chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cu38Zn2
|
Cu19Zn
|
A19B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.95,
0.05
] | 2 | 40 |
[
[
3.63000075867,
0,
0
],
[
0,
3.63000075867,
0
],
[
0,
0,
42.48500190385
]
] |
[
[
1.81499773345,
0,
6.00433858112
],
[
0,
1.81499773345,
6.00433858112
],
[
0,
0,
7.775239995160001
],
[
1.81499773345,
0,
9.53691785409
],
[
0,
1.81499773345,
9.53691785409
],
[
1.81499773345,
1.81499773345,
7.775239995160001
],
[
0,
0,
11.302109448300001
],
[
1.81499773345,
0,
13.07500056786
],
[
0,
1.81499773345,
13.07500056786
],
[
1.81499773345,
1.81499773345,
11.302109448300001
],
[
0,
0,
14.889998301310001
],
[
1.81499773345,
0,
16.70500132653
],
[
0,
1.81499773345,
16.70500132653
],
[
1.81499773345,
1.81499773345,
14.889998301310001
],
[
0,
0,
18.51999905998
],
[
1.81499773345,
0,
20.3350020852
],
[
0,
1.81499773345,
20.3350020852
],
[
1.81499773345,
1.81499773345,
18.51999905998
],
[
0,
0,
22.14999981865
],
[
1.81499773345,
0,
23.9649975521
],
[
0,
1.81499773345,
23.9649975521
],
[
1.81499773345,
1.81499773345,
22.14999981865
],
[
0,
0,
25.78000057732
],
[
1.81499773345,
0,
27.594998310770002
],
[
0,
1.81499773345,
27.594998310770002
],
[
1.81499773345,
1.81499773345,
25.78000057732
],
[
0,
0,
29.41000133599
],
[
1.81499773345,
0,
31.224999069440003
],
[
0,
1.81499773345,
31.224999069440003
],
[
1.81499773345,
1.81499773345,
29.41000133599
],
[
0,
0,
33.040002094660004
],
[
1.81499773345,
0,
34.854999828109996
],
[
0,
1.81499773345,
34.854999828109996
],
[
1.81499773345,
1.81499773345,
33.040002094660004
],
[
0,
0,
36.669997561559995
],
[
1.81499773345,
0,
38.485000586780004
],
[
0,
1.81499773345,
38.485000586780004
],
[
1.81499773345,
1.81499773345,
36.669997561559995
],
[
0,
0,
4.11647846654
],
[
1.81499773345,
1.81499773345,
4.11647846654
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7510799726728648985740569594948060888540290734031459922333875425056608108782678022554466181588589804747622380130380675426053985028255854934076744268828279
| 1 |
VASP
|
DFT-PBE
| null |
[[0.0, 0.0, -0.09205273337365656], [0.0, 0.0, -0.09205273337365656], [-0.0, 0.0, -0.03418591712052724], [-0.0, -0.0, 0.01657179571671953], [-0.0, -0.0, 0.01657179571671953], [-0.0, -0.0, -0.03418591712052724], [0.0, 0.0, 0.03407021742659786], [0.0, -0.0, 0.1698209254243618], [0.0, -0.0, 0.1698209254243618], [-0.0, 0.0, 0.03407021742659786], [0.0, -0.0, 0.0014691290024720792], [0.0, -0.0, -0.003770781580373734], [0.0, -0.0, -0.003770781580373734], [0.0, -0.0, 0.0014691290024720792], [0.0, 0.0, 0.006192761839961936], [0.0, -0.0, -0.0036298850642108534], [-0.0, -0.0, -0.0036298850642108534], [0.0, 0.0, 0.006192761839961936], [-0.0, 0.0, -0.0053988048291754845], [-0.0, 0.0, 0.007355929429598563], [-0.0, 0.0, 0.007355929429598563], [0.0, 0.0, -0.0053988048291754845], [0.0, -0.0, -4.90052481398632E-4], [0.0, 0.0, -0.001761206452036007], [0.0, -0.0, -0.001761206452036007], [-0.0, -0.0, -4.90052481398632E-4], [0.0, -0.0, 0.005885771985402667], [-0.0, -0.0, -0.007620753173481349], [-0.0, 0.0, -0.007620753173481349], [-0.0, -0.0, 0.005885771985402667], [0.0, 0.0, -0.007692744094148515], [-0.0, -0.0, -0.0015678594079584773], [-0.0, 0.0, -0.0015678594079584773], [0.0, 0.0, -0.007692744094148515], [0.0, -0.0, 0.21047574098769575], [-0.0, 0.0, -0.17670685698617616], [-0.0, -0.0, -0.17670685698617616], [0.0, -0.0, 0.21047574098769575], [0.0, -0.0, -0.11696416302880527], [0.0, -0.0, -0.11696416302880527]]
| null |
[]
| null | null | null | -142.098511 | null | 0.210476 | 0.045184 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:16:40 |
1836361770128865943561774405166652090933672696989557818454145084627150911303044952240129911673383044295604781712080283407716140461868273614167821677052696
|
PO_1836361770128865943561774
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
11788094419721338700376111574466834026930019005469858187239008002770726584921006891435116157036490497021139077997697153885678529190158199161681817094918951
|
CO_1178809441972133870037611
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu96
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 96 |
[
[
10.2637583389,
0,
0
],
[
0,
7.25757259491,
0
],
[
0,
0,
22.109988745680003
]
] |
[
[
10.23597125463,
7.2093486949,
4.1310202505
],
[
0.0591619886,
7.248957593349999,
6.61753830518
],
[
1.32249799132,
5.33846987025,
5.148368324770001
],
[
8.96832245936,
5.44768141951,
5.21294908585
],
[
10.247121014020001,
3.67407061923,
4.02477738421
],
[
0.12363162251000001,
3.5746594280100004,
6.55585743406
],
[
1.32412785648,
1.79673054341,
5.128227848150001
],
[
8.92322070365,
1.86956117392,
5.19503115263
],
[
7.780251301350001,
7.223509471420001,
6.597948172640001
],
[
2.59902108488,
0.10145910621000001,
3.97898240663
],
[
9.09323998198,
5.3805817759100005,
7.876662058980001
],
[
6.38704997106,
5.55867100349,
7.8631204195499995
],
[
7.64352783986,
3.69251243768,
6.48070900829
],
[
2.6635595118000004,
3.69406821806,
4.02628024689
],
[
9.05213880439,
1.89986184894,
7.89371214192
],
[
6.46636831159,
1.81964919928,
7.7739805538999995
],
[
2.5574013138300002,
0.04290037939,
6.45892808297
],
[
7.66272108965,
7.2288224085,
4.01152150036
],
[
3.9336901472,
5.383010698340001,
7.73346147101
],
[
1.31985210632,
5.38624926158,
7.7881624975
],
[
2.6711320346700003,
3.5779773678,
6.57278051452
],
[
7.69183111642,
3.65167055682,
4.0151304875000005
],
[
3.82294927641,
1.7371981309100002,
7.75863971267
],
[
1.38645961531,
1.9339302642,
7.88428220778
],
[
5.16213751031,
0.02088132442,
3.8811587464099997
],
[
5.11685054265,
0.03218983691,
6.414620092760001
],
[
6.4427617256200005,
5.51671785093,
5.200407590949999
],
[
3.98194050606,
5.4306789625,
5.19489885838
],
[
5.20404832871,
3.64842141004,
3.90601948187
],
[
5.226702396079999,
3.6690487295000005,
6.56554137316
],
[
6.42335151326,
1.73138247568,
5.15999963523
],
[
3.9404794881100003,
1.7702399427900002,
5.10526156635
],
[
5.1112200993700005,
0.01114975939,
9.035279225170001
],
[
5.08311021713,
0.03196758257,
11.64220092266
],
[
6.449831530340001,
5.39185853778,
10.45070069769
],
[
3.8702418249,
5.4541320871400005,
10.38932145746
],
[
5.04942810108,
3.68546909181,
9.134949713120001
],
[
5.08267100022,
3.59263027893,
11.72308033534
],
[
6.48568856386,
1.78654917793,
10.34914104785
],
[
3.8523291834499997,
1.85154798884,
10.34173786162
],
[
2.47209798143,
0.03838120781,
11.68309042945
],
[
7.812758644460001,
0.007360852070000001,
9.0749622084
],
[
3.75734191195,
5.409929932330001,
13.01035101377
],
[
1.25656253712,
5.499207384,
12.99824873578
],
[
2.4290811831,
3.6271908288,
11.67888876407
],
[
7.59646812925,
3.6449817595400003,
9.1846606005
],
[
3.89926189158,
1.80157251296,
12.90878078039
],
[
1.36218097455,
1.8059223479000002,
13.03674107076
],
[
7.73698049806,
0.08858952157000001,
11.69599176471
],
[
2.59431140958,
0.05001251827,
9.21664935015
],
[
8.93923889144,
5.34032198975,
12.960158575320001
],
[
6.48307972125,
5.46359906367,
13.00774746293
],
[
7.56263784364,
3.50963945002,
11.76205951316
],
[
2.5655823902500003,
3.67157819556,
9.15713810473
],
[
9.0170702446,
1.82787260986,
13.07631821859
],
[
6.35671225365,
1.67134205326,
13.05312968245
],
[
0.04527109235,
0.05669073201,
9.11906911135
],
[
0.00336027395,
0.13804111221999998,
11.7745586739
],
[
1.24587845349,
5.53337105112,
10.42241089527
],
[
8.972640543679999,
5.399050053210001,
10.47539209651
],
[
10.236997858010001,
3.6644978073,
9.18074998247
],
[
0.010451245750000001,
3.6016104126200004,
11.791148372850001
],
[
1.2746286399,
1.88916189,
10.42770795704
],
[
9.01798042904,
1.86492029163,
10.449102583150001
],
[
10.23806150378,
7.204019882510001,
14.28531832695
],
[
0.02283927932,
0.027670665330000004,
16.952830790940002
],
[
1.23176001113,
5.45114752886,
15.67186261058
],
[
8.91628848495,
5.537228751450001,
15.51521034327
],
[
0.01056766469,
3.6171311740300003,
14.400382573829999
],
[
0.05887094125,
3.50387142072,
17.02399980567
],
[
1.26149975853,
1.67893045144,
15.58138921889
],
[
8.90290030685,
1.86660836626,
15.54940046924
],
[
7.71243197703,
0.05532016358,
16.959027453610002
],
[
2.53992259752,
7.11649929848,
14.31970954018
],
[
8.89531190867,
5.52194082792,
17.9515888772
],
[
6.376630475930001,
5.54103882585,
17.98177842505
],
[
7.6752625845499995,
3.63520786035,
16.91674091954
],
[
2.5917501929,
3.59046065323,
14.27251753532
],
[
8.984282437680001,
1.9169807248900002,
18.036860458979998
],
[
6.307811007080001,
1.8024774056300001,
18.0128675738
],
[
2.59815852637,
7.21378848993,
16.94013054294
],
[
7.65219046735,
7.25747205128,
14.379887548620001
],
[
3.8248701889200003,
5.41624830571,
18.15871933854
],
[
1.1637078489300001,
5.40763859592,
18.15303068579
],
[
2.53973738557,
3.55967842714,
16.868760440950002
],
[
7.656291589099999,
3.56485906997,
14.26433116713
],
[
3.856641976,
1.77932062011,
18.04656027339
],
[
1.29870090163,
1.73964822042,
18.17872222914
],
[
5.027811220629999,
7.20433209694,
14.29631991678
],
[
5.1276722123,
0.08895994547000001,
16.83976154135
],
[
6.393019087620001,
5.49041775403,
15.544399746589999
],
[
3.79641104986,
5.28849968614,
15.646959540960001
],
[
5.1813307601,
3.58070792112,
14.23043738028
],
[
5.02964746482,
3.55223819852,
16.88004778636
],
[
6.38418183172,
1.89336884715,
15.607578188620002
],
[
3.8096616419400005,
1.78577128774,
15.444729258639999
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5234982091716433529849707509069050831426991790942577691639764635696538959275647217220465247811142385813672662070895816844120821964259330094736640530082014
| 1 |
VASP
|
DFT-PBE
| null |
[[0.1483439769058988, 0.18295206935405275, -0.08464075387010998], [-0.084691147514577, 0.2109416250885847, -0.18082165232316658], [0.14334266480297844, 0.7272383966164317, 0.32535268153801516], [0.20278608221871866, -0.1559508461161086, 0.18132507454697483], [0.04476601135429099, -0.27113580496271106, 0.021989112496923716], [-0.49457094011222047, 0.13892087961142877, -0.22944174903746045], [-0.2196910930539548, 0.42914661985162444, 0.20326585028287913], [0.4025356902478687, -0.28593096760153736, 0.15270971202350045], [-0.021790109023365194, 0.23598160995921053, -0.2655709067951392], [-0.07439490319658665, -0.6727217292786352, -0.039613004097107676], [-0.5425714006879148, 0.13810275422013263, -0.20777505302095325], [0.5041827564630108, -0.47388177795420094, -0.18439600153429134], [0.5744093853529686, -0.15020597064686883, 0.5033276071696573], [-0.03796184090952005, -0.4194448148500001, -0.025703844003349442], [-0.2598486570438234, -0.09673317165874612, -0.38507583510263355], [-0.14461484721533965, -0.06159903126885994, 0.057689924276632866], [0.018772146784825246, -0.41423061531024974, 0.3045087389005613], [0.3955448576302251, 0.11748969674967559, 0.010025249923764669], [-0.6495925891308607, 0.6995095508588873, 0.2707295704818035], [0.3083247719167829, 0.3829546740472617, 0.16675976863342157], [-0.025844226298650415, 0.17453787339064686, -0.46266559251425665], [0.004766827389890156, 0.03153922234428509, -0.04298320762605483], [0.5534245461993519, 0.3805059543028543, 0.1035460838581695], [-0.48791692215912674, -0.7065878010230554, -0.14632977378980389], [-0.09235818056563011, -0.22191304139826068, 0.06925320879836533], [0.21903391879243597, -0.1398248798866636, 0.4867784371708617], [-0.04966190818052013, -0.28935465010012296, -0.09013777488390996], [-0.5737887207726453, 0.1395528570507141, -0.2754187505215455], [-0.05804679355479724, -0.06923212574302709, 0.4778695607383], [-0.2532866846250113, -0.44780152427993464, -0.3450565965246183], [0.12496389697751305, 0.5924225421456171, 0.005271792276284129], [-0.24542579030901876, 0.6858415603493642, 0.08754970128592537], [0.22593476275924568, 0.0753431264659456, 0.34786578509322347], [0.18748698313522227, -0.4058837822797538, 0.04143797393602032], [-0.25840472486358484, 0.5744587505557117, 0.01413695993558362], [-0.20135603400175164, 0.10705307013638427, 0.18319786692604492], [0.5383784437799143, -0.4355836366009929, -0.12573985625813272], [0.01406085524802119, 0.2490006537410054, -0.2013899725786376], [-0.609721446161075, -0.1408687482363375, 0.017283991610462558], [0.05446473103074386, -0.0576241040063086, 0.16827414907174157], [0.6473634416944881, -0.12287204651127, 0.275370927981388], [-0.30666486697454287, -0.06765192503438282, 0.41915479428388386], [0.5200166452428919, 0.001865079066141488, -0.3316755412560399], [-0.2693000364856984, -0.47494364403404166, -0.0032802148781131933], [0.8596852355764348, 0.3073220412360617, 0.21539477775271076], [0.45536262783343456, 0.029943080788921658, -0.4824209295870506], [-0.569224496402347, -0.08928416825314216, 0.1731746738857279], [-0.2749158425185992, 8.520639681820915E-4, 0.20526308411053107], [-0.10413486674505454, -0.4919119040352925, 0.1195969738417759], [-0.16195900266664545, -0.33877384603382243, -0.7037935248594456], [0.19711885409962707, 0.43915695737039373, 0.21157463096959386], [-0.5865547678903813, 0.11080482554486738, -0.20152264156100994], [0.5255877140608067, 0.23079774945031267, -0.04740293593415686], [-4.669125426127574E-4, 0.17410592786664386, -0.08351306751994504], [-0.2045169496399021, -0.03228021460629499, -0.18261062670174563], [0.284014980670067, 0.3252935461388957, -0.22790474288121645], [0.06251897239081393, -0.1302490589962068, 0.1717276563803179], [-0.2131718009666811, -0.6392747475366701, -0.3105585473409127], [-0.010766756406636472, -0.3364377406581729, -0.05815015194804082], [-0.011568940951213455, 0.25477278291592637, -0.09803672154368372], [0.2664209138798737, -0.016309028856284376, 0.07545214128867017], [-0.3292139659900848, 0.13734479266967978, -0.05430377990096656], [-0.020903078036573337, -0.31024795794032006, -0.12493098684235093], [-0.1817431361077063, -0.021375132787805177, -0.09768396603241461], [-0.07223980356432888, 0.2521487138576082, 0.10072969619749761], [-0.22612810980332324, -0.0068849031200905395, -0.06309901352304652], [-0.01701916786657977, -0.2682165731296576, -0.198975705631978], [0.2381979018740354, -0.6997563768726033, 0.16894469307567003], [0.09897311773321878, 0.15692478042856298, -0.1524227767825556], [-0.10337381986943021, 0.8276107093149032, -0.5362284863562756], [0.05911894405187609, 0.419484924077229, 0.019081193522832145], [0.3978948469691461, -0.3547517166550378, 0.29826764029958], [-0.1757066974097645, 0.3661998157037028, -0.30586165398824205], [0.02709378299308764, 0.5104166559719254, 0.054096034672755595], [0.35452854480096957, -0.5639146517822816, 0.4198525919934934], [-0.21838805738987913, -0.3582108803930951, 0.1648216702048891], [-0.15552969923020568, 0.2880109909879565, -0.11561381904543404], [-0.3245859782329098, 0.15456193556809425, 0.018662103520376862], [-0.333912916226203, -0.6732246372815816, 0.45884853105631107], [0.5774237480454752, 0.20253102867121214, 0.5759335359876648], [-0.14952668488828794, -0.08488603722124026, 0.03325774846478271], [0.03401211046920222, 0.2849266942582304, -0.48709673988438296], [-0.021341194210919227, -0.015169001205433626, -0.3451059617273615], [0.35560275218149606, 0.04420705327739664, -0.14412273785049337], [-0.23393192560364393, -0.02618824005526708, 0.3508888895403825], [0.17793070263751798, 0.43147449769348345, 0.18206298148381325], [-0.42187656530596457, 0.005607064278248356, 0.13340894619263344], [0.16461392497667812, 0.014475831483581206, -0.1424448351780865], [0.26839089400184446, -0.1438471154685105, -0.11971215931484336], [-0.25447967702463864, -0.7379367616484345, -0.046755017648152375], [-0.20386697447044996, -0.44120047107561744, 0.045542999076634456], [0.2611249532230798, 0.6356644028652119, -0.29603797864234543], [-0.33437160123502524, 0.3982074932531864, 0.1547629959251004], [0.43732170311424295, 0.575836862465626, 0.09541779469398462], [0.0017020710529165497, -0.4520947542560072, -0.3905887969631527], [-0.06062098318951031, -0.03964180046537454, 0.30317690686821874]]
| null |
[]
| null | null | null | -341.471171 | null | 0.992259 | 0.499637 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:34:37 |
12544511202882154481190739138932531666714328095521620935305865576676596033594054502780904650490974843463778423767345024941902831176305930162040519038349438
|
PO_1254451120288215448119073
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
11789668707227568045378110526542017343702003782046819926050084166115087043248867090680386505947121489370454241767791476030001902338514039419137977714090197
|
CO_1178966870722756804537811
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu56
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 56 |
[
[
15.948235882370001,
0,
0
],
[
-12.590708360999999,
3.93704512938,
0
],
[
0,
0,
18.52804784215
]
] |
[
[
3.36766126092,
3.9288799282699998,
3.97657994305
],
[
1.6547999802400002,
1.98766818855,
3.97653760889
],
[
-0.81717099871,
2.39743110673,
4.36379992103
],
[
13.40583144472,
0.46099783532000005,
4.368477845709999
],
[
10.88901800679,
0.8891020283200001,
4.754729429779999
],
[
-3.3663489019600004,
2.88423161257,
4.78062206039
],
[
-5.8926716505800005,
3.32502017826,
5.15941224876
],
[
8.391360776259999,
1.3669488593199999,
5.19243818533
],
[
5.89222185013,
1.78653859439,
5.53381026803
],
[
-8.375141501209999,
3.7651790233200004,
5.55259075976
],
[
1.69708122254,
0.25526969303,
5.9409008423600005
],
[
3.35667025463,
2.23605858058,
5.9407420892600005
],
[
0.8266803094,
2.68325018797,
6.35575973505
],
[
-0.81439811123,
0.7225911935,
6.34396967149
],
[
-3.3696615499800004,
1.14139245484,
6.70730789146
],
[
-1.65541911733,
3.13027245872,
6.73423770899
],
[
-4.1942092760700005,
3.59667848298,
7.10222210302
],
[
10.09016182405,
1.62257839271,
7.09414157023
],
[
7.57351772276,
2.0333784978100002,
7.51040807374
],
[
5.88769209501,
0.09864917634,
7.52204996774
],
[
3.35572831957,
0.5608217846000001,
7.89951192184
],
[
5.03327232727,
2.49907013312,
7.899109747320001
],
[
2.5420022631299997,
2.9602796392400004,
8.30502025694
],
[
0.8216107937399999,
0.99927138795,
8.26525260539
],
[
-1.6783377732000002,
1.45606755789,
8.69029815533
],
[
-0.01019194902,
3.39548009581,
8.666437564399999
],
[
-2.49720213831,
3.8498685104,
9.070289575490001
],
[
-4.19637890177,
1.8635814738199998,
9.056927856240002
],
[
-6.7059426148,
2.34038053436,
9.460668740160001
],
[
7.5456406784,
0.35971864929,
9.4416818694
],
[
5.01180890815,
0.80033787834,
9.8571916498
],
[
6.73640204292,
2.79513937285,
9.85954119568
],
[
4.19678107629,
3.24555895994,
10.245919782229999
],
[
2.50757929928,
1.23718936715,
10.241210106930001
],
[
0.020378606270000002,
1.67630044175,
10.606167608520002
],
[
1.6973881452,
3.6787485439100003,
10.65289922939
],
[
11.74007750058,
0.15836150902,
11.02113762838
],
[
-2.5369803734,
2.1277889663800003,
11.02209014698
],
[
-5.0307799036,
2.57275803037,
11.40530954684
],
[
9.22997931878,
0.6326311035000001,
11.42102081197
],
[
6.707217931370001,
1.0558509927900002,
11.80384862085
],
[
-7.5562400937100005,
3.03055963661,
11.79131770949
],
[
-10.07000018035,
3.49653173573,
12.20680103104
],
[
4.20163892115,
1.5363595841000002,
12.192597920359999
],
[
1.65900164562,
1.95664783281,
12.57863783363
],
[
3.3371489151000002,
3.92892226243,
12.59618005118
],
[
13.43838112199,
0.44401125362000005,
12.96062954285
],
[
-0.86184941282,
2.41497861605,
12.97189042941
],
[
-3.34114949322,
2.85359755604,
13.372921927090001
],
[
10.896828659310001,
0.8781692315,
13.37655208131
],
[
8.38698977424,
1.35466136938,
13.74518207128
],
[
-5.8935500844,
3.29174023673,
13.767370462890002
],
[
-8.412369103160001,
3.7795408871,
14.14811860616
],
[
5.88723171102,
1.78884051434,
14.12625830429
],
[
3.33604822694,
2.22904169356,
14.540720314229999
],
[
1.65654097257,
0.29257137976,
14.525231303440002
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9069602947043547856083751452252575972408229214839743292880247062782891951900636439208503601267299489564496280719961098758285886027603459543158661175406773
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.24054789121295642, 0.16657464912313458, 0.5805795214750066], [-0.08892781319583969, 0.12465073647261089, 0.5821458382203794], [-0.11409172529418539, 0.028127881146385276, 0.17094604067021724], [0.15846281502653076, -0.06650881205836061, 0.1608549704761283], [0.11378010745186894, 0.002700173745880605, 0.1942860113713741], [0.058848978099374234, -0.1269739863267127, 0.16130902749719334], [0.12326902501666323, -0.037853854528519304, 0.16527984099284942], [0.024236771884324996, -0.09169689253721601, 0.013229874335177338], [-0.055630983945551944, 0.05509979379520065, 0.2128067041547262], [-0.06549991072729648, 0.0026981168624329714, 0.18819866480810338], [0.04031800089878399, -0.016218011763726604, -0.2247068033410086], [0.0758989992176685, -0.048920915918510235, -0.21428097536581736], [0.22644178452908728, 0.03454484328213924, -0.16240071838702472], [-0.16934167158106328, -0.10770098842238875, -0.11485791437842878], [0.13174904125039338, 0.19253303245312864, 0.04046403962356595], [-0.22668192567159845, -0.03973590288310376, -0.11460183238919844], [0.08515086096512305, -0.13526374084153678, 0.09362470654851031], [-0.03701721718619446, -0.01997079561393355, 0.11966793632071925], [-0.1139991655390419, 0.2720207790660553, 0.024305163258958803], [-0.12614506229731648, -0.02831094377322464, -0.09487477746380944], [-0.04628913354726343, -0.14272611398955037, -0.015375203771058863], [0.09109576834964517, 0.11287096496801502, 0.037473845311569054], [-0.19728391899629963, 0.037647137742032155, -0.015426111636387786], [0.15131103127910983, -0.05473418276238383, 0.11847391547936811], [-0.07381383362263025, -0.19215662278221174, -0.08463715432407665], [0.19877310261238612, 0.09080986155042414, 0.1263641203844894], [-0.20867185420412135, 0.022781012624262534, -0.006752748358580101], [0.038592789907081565, 0.11733491627024119, -4.1806156073146675E-4], [-0.01174223338167656, -0.11938408640494585, -0.0327260440935695], [0.10521318789247629, 0.004489148124459661, 0.1574816816220097], [0.1584329902165401, 0.15555181072726776, -8.618341645583496E-4], [-0.17650014019968904, -0.18935000531791613, -0.06017721058568343], [0.08667912536671459, -0.2218940152263701, -0.03998684266371503], [0.10237108918870898, 0.12333998749560658, -0.019709057195222212], [-0.08021794023683651, 0.1747800714166057, 0.10561479438562668], [-0.11079402690676732, -0.13642896531462104, -0.18774512200790022], [0.07838320020154761, -0.02997599092408379, 0.013568745883174922], [0.08323693091710027, 0.07245320522202083, -0.01908993527748459], [0.005779842487849552, 0.09337273832617522, 0.04024909530328827], [-0.019246772640366627, -0.11759408358464297, -0.09781406391047742], [0.033283973728740035, 0.01611208226617349, -0.06406420608084844], [-4.720547512318407E-4, 0.057422015207578635, 0.08958704434080615], [-0.02782397661699746, -0.012164922930165202, -0.06338697720571519], [-0.0705109930265931, -0.03448622210388169, -0.012653946969840015], [-0.05507819651900049, 0.12009782496127461, 0.18857198915384885], [-0.003713188843840002, 0.09796215951870701, 0.18445873647944414], [-0.14233067814674286, -0.020995123570854927, -0.035405134784111864], [0.10735491778232444, -0.01720377315600486, -0.15426111636387785], [-0.18675473262786482, 0.023582168727115698, -0.2020137224841324], [0.06775579764848828, 0.08429211212573616, -0.21236704531779457], [-0.0578961268422581, -0.06352890216360188, -0.12584115776792867], [0.056150861236941255, 0.09361493635213405, -0.2344348336065903], [0.017644974655522203, -0.019319792002757612, -0.11300414817124929], [-0.1378420442431451, 0.06777379537865509, -0.025519752934786262], [0.2447079379857947, -0.09453590591581186, -0.5475444306434301], [0.17993770666154615, -0.2596018310301074, -0.47260393911235876]]
| null |
[]
| null | null | null | -197.121172 | null | 0.650141 | 0.218292 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:07:18 |
7902021621666319979968811166433503653599268344255589475573992461057518171982050350162410513921859156894734749785969932492827421031097432411789809507751932
|
PO_7902021621666319979968811
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
11790508774984490950661264261634804276644003410163900555457733672756798831744920582394815219994417714864287186518446182894958734095655355012722857046521394
|
CO_1179050877498449095066126
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu28
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 28 |
[
[
7.335245194970001,
0,
0
],
[
0,
7.335245194970001,
0
],
[
0,
0,
7.335245194970001
]
] |
[
[
0.26249825085,
4.02431170845,
4.364011591830001
],
[
2.80225151173,
4.56160099186,
1.66301809905
],
[
6.0232090329400005,
0.03886805065,
2.91832119491
],
[
1.7682608208100001,
2.9605124771200004,
2.9926811469500003
],
[
2.00270739889,
6.5711083152,
0.3589407591
],
[
5.106399296899999,
6.63348240819,
5.2154573848300005
],
[
0.23734117627,
2.00258039641,
6.08076232346
],
[
2.5857916598800004,
0.49831010559,
5.67616946457
],
[
6.87979842638,
6.00399990784,
0.28449084697000004
],
[
1.2631296236899998,
4.62058835205,
7.1029206166600005
],
[
0.72620018064,
5.38420134659,
2.4701982360000003
],
[
2.28465819626,
5.4708593721100005,
5.05788964131
],
[
2.7561284444100003,
2.8717906613,
5.97436070407
],
[
7.02634870476,
3.23701804316,
0.6021293412200001
],
[
6.4909803338600005,
2.34400010504,
2.9248988650200003
],
[
1.81634184303,
0.20178048187,
2.45338099094
],
[
4.8110285708100005,
1.5677503637399999,
5.07536835762
],
[
5.35474735477,
4.01889822774,
5.62952251202
],
[
0.19468951007000002,
0.9441787704800001,
1.17231755872
],
[
4.84418150986,
1.5465197824999999,
0.13356956657000002
],
[
2.10895026518,
1.93666081752,
0.65479832803
],
[
3.6763619556400005,
1.18081084957,
2.5312123441
],
[
0.08166788641,
6.9136181284500005,
4.916181332480001
],
[
4.651291201589999,
3.51495767887,
1.07516066152
],
[
3.88276744449,
5.20802244798,
6.84059170245
],
[
4.16575013701,
3.2965081215,
3.35698246906
],
[
5.80824146023,
4.8402497247500005,
2.39719826885
],
[
3.82652122116,
5.79431881336,
3.11311124861
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13364321560958924916434332106738382752188199101826850965372571170222476487292677744512860190741912521789706606468689516476376514556136715917388575013967563
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.5978038634654878, 0.41642479572801255, 1.31898216722433], [-1.37069735930645, -0.14309378190581482, -1.1806834948558103], [-0.35583363734849294, -0.7737373322753538, -0.028978916672843552], [-0.22527810271858872, -1.171800329466344, 0.03703007270774217], [0.5173365261106256, 1.7285781099062, -0.08889387461895373], [-0.5704195456854219, -0.9761973984676225, 0.14124207258208293], [0.1585378912723694, -0.48380572636816965, -0.9244703793056787], [0.06346102500982997, -0.11207803639895239, -0.2366660379264105], [-1.4856020677833124, 0.4811436049660703, -0.0751888602073731], [0.5937626017117502, -2.082872684215001, -1.4473198672768235], [0.2612956745492334, 0.424167933466628, -0.044303212578573496], [-0.1641300431456224, -0.08880594285156741, -0.6789484296954831], [0.5667978881550015, 0.9687293688901281, -0.9259312807743603], [-0.8988621803826441, 0.2776648672463611, 1.0144744567654924], [-0.2290427136486196, 0.5075817563602248, 0.2663669206893733], [-1.1832900804048234, -1.2801019278554417, 2.2580137386766665], [0.33067075369187104, 0.7334974929475798, -0.801764426132805], [0.8867425088883268, -0.8015304556406367, -0.43830952138996887], [-2.4738564028000996, -0.4256946552056339, -0.8747801889777537], [0.3214065506437307, -1.6420871893749436, -0.45518367897349044], [1.2868330789378215, 0.5587755284883699, -0.0396577413120937], [2.6256492590268175, 0.5338548428577068, 0.009836016646582405], [0.9209402530886781, -0.11612392614044707, 0.14750065469236914], [0.21947769139626286, -0.5411588359802526, -1.2861640775964789], [-0.5139205569249687, 0.766881739744392, 0.6118544342962707], [-0.016407245040908867, 0.5856615662532465, 1.5236760088407286], [1.1069272539697137, 0.650578350523139, 0.7630543938692084], [0.2253058706451318, 2.00555289275588, 1.4352151081875018]]
| null |
[]
| null | null | null | -92.832079 | null | 2.852624 | 1.473785 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:54 |
2520116412263951530040989120277500647216704463767475154546165460924574087705323615393864129248803402770851708506854265199310011601921624142179229550817439
|
PO_2520116412263951530040989
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
11797036077666621797356075990296689681288814561025383801875762053798204860202397704787291226876889883396661722509410605999503596366134636555929425274242751
|
CO_1179703607766662179735607
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu12Zn16
|
Cu3Zn4
|
A4B3
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.42857142857142855,
0.5714285714285714
] | 2 | 28 |
[
[
5.24497487789,
0,
0
],
[
2.6224900848300003,
4.54228603136,
0
],
[
0,
0,
20.844842957620003
]
] |
[
[
0.01972242679,
0.01824073119,
3.9892801910499998
],
[
3.9507825643000003,
2.29111944743,
4.01705140001
],
[
2.62516242868,
0.00587915647,
3.9905607993900003
],
[
6.53964874255,
2.28902919828,
3.9915291933000003
],
[
5.23262917848,
3.01331904995,
6.15235997156
],
[
1.32032836562,
0.7424882487,
6.11851910241
],
[
2.60558817145,
3.00918088581,
6.12074164581
],
[
3.9274088162100003,
0.7641104209199999,
6.16437758123
],
[
2.63243861243,
1.4967083514900001,
8.29235175956
],
[
6.57816753638,
3.80227962279,
8.2703485799
],
[
5.23798974149,
1.53740206279,
8.28964237332
],
[
3.93576981281,
3.7952521522300002,
8.296140666880001
],
[
7.86016761189,
4.5413282209900006,
10.44638790514
],
[
3.9412203359099998,
2.26896809821,
10.439090554309999
],
[
5.24556226436,
4.5243575146,
10.40756218865
],
[
1.33094894801,
2.28084812186,
10.39985737153
],
[
5.24146114261,
3.0484299439,
12.547511642489999
],
[
1.28710134179,
0.75498211767,
12.58719991749
],
[
2.64103773868,
3.03560798519,
12.574388542320001
],
[
3.9208999391100003,
0.77458812552,
12.54999877439
],
[
2.60592155296,
1.50670979679,
14.72341867348
],
[
6.550840836100001,
3.8094393876000003,
14.688662328120001
],
[
5.23295197645,
1.50023796208,
14.71513176166
],
[
3.93185919478,
3.77507992499,
14.6940281829
],
[
7.8471974836200005,
4.52815171369,
16.86570179789
],
[
3.94432131313,
2.28259969773,
16.86511970319
],
[
2.64389000271,
0.00697984463,
16.85630890614
],
[
1.3261810632400002,
2.25374896769,
16.86952245583
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3077115269534207737485881623591246119148450945403058357880768708660335048608837955479599750101322214986063952316314718418515150728585628422490816807114989
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.09789582502752084, -0.033698949964300055, 0.3471859851137807], [-0.08823875724088254, -0.06417116402012538, 0.2573166335197868], [0.06003374296521101, 0.05107087334214894, 0.3535386696417961], [0.09842907206131978, -0.011612135503613754, 0.31805794439098367], [0.054188080207037186, 0.07542591602471285, -0.03095198211998579], [-0.07838371442240952, 0.017582239710369388, 0.09424074314107649], [0.03227301551422827, 0.08956287596029647, 0.07454094192136862], [0.04869517296013248, -0.0802050847152888, -0.14845710549551863], [-0.05677306847985033, 0.12149393460135569, -0.37559565929249167], [-0.02437715417962597, -0.08712804017916055, -0.2984039088279857], [0.10121203536596761, -0.07487107171471376, -0.3198248072725007], [-0.04994678653801734, -0.025904904360355595, -0.393963628479857], [0.09679693504562276, 0.06404517990895783, -0.7776834631696382], [-0.035491009668050556, -0.006517235203826088, -0.7669876692419452], [-0.04011179833315875, 0.13598107894389888, -0.591391529317491], [-0.04083582130672567, -0.11865080745586458, -0.5305026370589264], [0.14238415711638133, -0.10217877058635527, 0.00202088798729971], [0.127303087678334, 0.1713939270409394, -0.244919796980901], [-0.22408511031896142, -0.10138584201729264, -0.11543795551066138], [-0.031111904808039277, -0.05041112797632055, -0.0033228952096515845], [0.0159768421794916, 0.1103050028670925, -0.16244905514804409], [-0.017818781306847217, -0.22169604019453534, -0.015390116176054205], [0.048481771302440524, 0.16476407746835536, -0.0728039038498423], [0.011231097844939687, -0.020021189258400563, 0.11340883998957113], [0.16761594636849894, 0.03341407160680284, 0.8203612236037195], [0.02842921457146355, 0.0130360130702379, 0.8216236358197045], [-0.1396341039468956, -0.11123368574369892, 0.8527684507629059], [-0.10834273605805032, 0.06161188679040765, 0.7930236999220874]]
| null |
[]
| null | null | null | -58.332412 | null | 0.871255 | 0.389384 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:20 |
2879342364252629880214797692042167116106485472420892554888149457547689026096748883434336971683401370069769474297051965604170039784616275588563253152505962
|
PO_2879342364252629880214797
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
11818545234185903930157948716743539898403468767112574503551903644733003433059610324699715163507290259836293001306215739293892958967768937261731078096941825
|
CO_1181854523418590393015794
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu11Zn17
|
Cu11Zn17
|
A17B11
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.39285714285714285,
0.6071428571428571
] | 2 | 28 |
[
[
7.808853318200001,
0,
0
],
[
0,
7.808853318200001,
0
],
[
0,
0,
7.808853318200001
]
] |
[
[
3.48851999595,
2.12637077202,
1.40048809758
],
[
7.18861024827,
2.5896493602099997,
3.8043381213200003
],
[
2.78532843127,
4.88682259252,
2.58860158975
],
[
0.9917306157000001,
5.549071732710001,
0.10892050191000001
],
[
4.05382920151,
2.54967003786,
6.25560240426
],
[
4.89911008246,
0.01899216253,
7.68669809952
],
[
6.424679747530001,
1.34513089161,
1.7757275082800001
],
[
5.4939103222300005,
6.59039152508,
3.01970092457
],
[
7.39829134275,
2.05404815143,
6.2466381458799995
],
[
7.6515395796400005,
7.32661960987,
6.71872753112
],
[
3.7812712958900003,
7.44526109327,
4.36033910345
],
[
0.9453217928000001,
0.9989274229,
0.85272110957
],
[
3.52011186285,
6.94991967065,
1.6301614991200002
],
[
0.16626212163,
5.83982803536,
3.53351062449
],
[
1.90125887622,
3.26784789518,
6.95830183433
],
[
0.92502785485,
3.44016909346,
2.06156246483
],
[
6.9909203046099995,
4.3729917255199995,
7.70864836148
],
[
1.53676175862,
0.07350797707000001,
3.10143231222
],
[
7.24476121974,
6.7782281929999995,
1.53429050203
],
[
4.84185842283,
4.15830990839,
4.33504973462
],
[
1.59968090392,
2.32544186765,
4.11618741919
],
[
7.75554931899,
4.49978782649,
5.4703725292700005
],
[
2.10834171163,
0.64380202997,
5.97401144725
],
[
5.29860167507,
1.4931787409,
4.62294848147
],
[
4.163167753250001,
5.25500807381,
7.26709778091
],
[
2.1882103962399997,
5.5979888545900005,
5.54990783237
],
[
5.06292740635,
4.15219262227,
1.43741936041
],
[
5.7325903163100005,
6.45609169425,
5.42729752147
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11729863633507599243798893801424006813135811029643288566458077896791498840541191527966130236085916255709524730904433007609357512634778972590735097719787855
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.20247292171381653, -0.24259860401024683, -0.2537607962596908], [-0.9491576086650353, 0.6892657570688117, -0.40542972525868876], [0.25761693850314127, -0.27633303521401853, 0.4122848035687886], [2.463879489637354, 0.605974832961211, 0.3601386944043894], [-0.021405986039519678, 0.1837876782546538, 0.7291235302961877], [0.5325044988743355, 0.41222875349484067, -0.3884835767545], [-0.6243397168234048, 0.2188647401288681, -0.0839861507129007], [-0.040640931600062415, -0.34508487867202325, 0.04558002297869186], [0.1500738158853584, -0.21857369112102804, 0.23183390448705796], [-0.03363672924000914, 0.3374718388114705, 0.26903778384612514], [-1.2103103298146582, -0.1565730533590177, 0.13873781698458942], [0.2546020615897728, 0.2390900750694463, -0.9477805251968449], [-0.27032385022175787, 0.6182055761617005, -0.31004895446676156], [0.21191967316793434, -0.49457351121653, 0.38260397541944025], [-0.3699490000078764, -0.03924019397222414, 0.5355224611128755], [-0.31436892392765337, 0.15493783101814923, -1.1015274206988144], [-1.923160826714895, -1.2036542549781168, 0.5314385190275995], [0.3462927834766459, -0.23821075739558306, 0.14681776938775487], [0.006209216907543002, 0.4513357642638305, -1.6046498537445704], [-0.1405226775962732, -0.028014752556765447, -0.19326271185617655], [1.6330790683160337, 0.3482787044453358, 0.8082482369806071], [-0.22546270800801385, -0.4702935447798046, -0.11971370197742907], [-0.04684809162415778, -0.13964695946844333, 0.3915858712143929], [0.25660289496345806, -0.8116616350619547, -0.4329698519599128], [-0.24201084956508556, 0.17753783789902003, -0.37926153981703614], [0.35354998250075803, 0.5716536757540019, -0.3093249314931946], [-0.04077102947812522, -0.4320987618198402, 0.9984405360703291], [0.18904970033456167, 0.087921997189947, 0.5488058144176913]]
| null |
[]
| null | null | null | -51.664767 | null | 2.562734 | 0.889124 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:05:49 |
4676750351787837292606882800365266145076985911160477028277749373984364131732388825590661794662616478383284583213894300180206700380735123513625634416813057
|
PO_4676750351787837292606882
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
11827089934512888466876060119669043389980314854602531862053305146629569497643343175894070504705635852674035121025204096221655023276516357015631491011309830
|
CO_1182708993451288846687606
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu38Zn2
|
Cu19Zn
|
A19B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.95,
0.05
] | 2 | 40 |
[
[
3.63000075867,
0,
0
],
[
0,
3.63000075867,
0
],
[
0,
0,
42.48500190385
]
] |
[
[
1.81499773345,
0,
5.853110378059999
],
[
0,
1.81499773345,
5.853110378059999
],
[
0,
0,
7.63674908249
],
[
1.81499773345,
0,
9.44555015327
],
[
0,
1.81499773345,
9.44555015327
],
[
1.81499773345,
1.81499773345,
7.63674908249
],
[
0,
0,
11.26035209123
],
[
1.81499773345,
0,
13.07500056786
],
[
0,
1.81499773345,
13.07500056786
],
[
1.81499773345,
1.81499773345,
11.26035209123
],
[
0,
0,
14.889998301310001
],
[
1.81499773345,
0,
16.70500132653
],
[
0,
1.81499773345,
16.70500132653
],
[
1.81499773345,
1.81499773345,
14.889998301310001
],
[
0,
0,
18.51999905998
],
[
1.81499773345,
0,
20.3350020852
],
[
0,
1.81499773345,
20.3350020852
],
[
1.81499773345,
1.81499773345,
18.51999905998
],
[
0,
0,
22.14999981865
],
[
1.81499773345,
0,
23.9649975521
],
[
0,
1.81499773345,
23.9649975521
],
[
1.81499773345,
1.81499773345,
22.14999981865
],
[
0,
0,
25.78000057732
],
[
1.81499773345,
0,
27.594998310770002
],
[
0,
1.81499773345,
27.594998310770002
],
[
1.81499773345,
1.81499773345,
25.78000057732
],
[
0,
0,
29.41000133599
],
[
1.81499773345,
0,
31.224999069440003
],
[
0,
1.81499773345,
31.224999069440003
],
[
1.81499773345,
1.81499773345,
29.41000133599
],
[
0,
0,
33.040002094660004
],
[
1.81499773345,
0,
34.854999828109996
],
[
0,
1.81499773345,
34.854999828109996
],
[
1.81499773345,
1.81499773345,
33.040002094660004
],
[
0,
0,
36.669997561559995
],
[
1.81499773345,
0,
38.485000586780004
],
[
0,
1.81499773345,
38.485000586780004
],
[
1.81499773345,
1.81499773345,
36.669997561559995
],
[
0,
0,
3.99013745779
],
[
1.81499773345,
1.81499773345,
3.99013745779
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4508431560181379881427525251730392109047509334377081850567652097506577559433308698931828893354620259558103987486128858032337868719960057442578101584450716
| 1 |
VASP
|
DFT-PBE
| null |
[[0.0, 0.0, 0.03351897266263214], [-0.0, 0.0, 0.03351897266263214], [-0.0, -0.0, 0.10824606253601156], [0.0, -0.0, 0.02304789325159295], [0.0, -0.0, 0.02304789325159295], [-0.0, -0.0, 0.10824606253601156], [-0.0, 0.0, -0.0011112312825838865], [0.0, -0.0, 0.005534044915857374], [0.0, -0.0, 0.005534044915857374], [-0.0, 0.0, -0.0011112312825838865], [0.0, -0.0, -0.0055710688179147734], [0.0, 0.0, -0.0031999964236554953], [0.0, 0.0, -0.0031999964236554953], [0.0, -0.0, -0.0055710688179147734], [-0.0, -0.0, 0.005079987894792325], [0.0, 0.0, -0.004303000172448848], [0.0, 0.0, -0.004303000172448848], [-0.0, -0.0, 0.005079987894792325], [-0.0, -0.0, -0.004763742064718706], [-0.0, -0.0, 0.0063367436812962665], [0.0, -0.0, 0.0063367436812962665], [-0.0, -0.0, -0.004763742064718706], [0.0, 0.0, -9.821618462448972E-5], [-0.0, 0.0, -0.0014681005607482627], [-0.0, 0.0, -0.0014681005607482627], [0.0, 0.0, -9.821618462448972E-5], [0.0, -0.0, 0.0063120610799246675], [-0.0, 0.0, -0.008209021839504472], [-0.0, 0.0, -0.008209021839504472], [0.0, -0.0, 0.0063120610799246675], [-0.0, 0.0, -0.00838077160738185], [-0.0, 0.0, -0.0016948719608498334], [-0.0, -0.0, -0.0016948719608498334], [-0.0, -0.0, -0.00838077160738185], [0.0, 0.0, 0.21067885822814952], [0.0, 0.0, -0.17540073599692904], [0.0, 0.0, -0.17540073599692904], [0.0, -0.0, 0.21067885822814952], [0.0, -0.0, -0.1845538673388972], [0.0, -0.0, -0.1845538673388972]]
| null |
[]
| null | null | null | -142.128995 | null | 0.210679 | 0.039875 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:59:02 |
8690184736438699516499377063318192418081509923676475469424258177090368910908178147373846202321191095890109483319823767621972822678172222824663534077611014
|
PO_8690184736438699516499377
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
11835163036487039374480538119178647274817493065232489945753116264107676295467631613271291958170026881188603763549293126337919911957143350271845152966026920
|
CO_1183516303648703937448053
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu149Zn58
|
Cu149Zn58
|
A149B58
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.7198067632850241,
0.28019323671497587
] | 2 | 207 |
[
[
28.474384649370002,
0,
0
],
[
0,
29.035111182109997,
0
],
[
0,
0,
19.83260673317
]
] |
[
[
7.61981012672,
7.12698229485,
9.29066004537
],
[
5.32566907862,
10.792247408800002,
8.96350165689
],
[
7.760380704999999,
9.60539864966,
8.63661844045
],
[
7.43612749825,
11.970428248680001,
7.52074819232
],
[
6.72544807902,
10.13854976893,
10.85718801024
],
[
6.66578866404,
12.87535796107,
9.87606210162
],
[
6.25251201058,
15.322589915270001,
9.04114250633
],
[
5.97646153676,
11.18257894754,
13.30545185959
],
[
6.12910793418,
17.616439916020003,
8.02024894616
],
[
5.54525107477,
16.06637993939,
11.35613842
],
[
9.64884937313,
8.24114859304,
8.24031249338
],
[
11.971042094,
6.97823064015,
7.81601837478
],
[
11.60586762984,
9.41421229133,
7.00562084167
],
[
11.40979167603,
5.118120567449999,
10.93108757829
],
[
11.20324860116,
7.75128944414,
10.10746062018
],
[
9.311530786250001,
13.20150032971,
6.13463783383
],
[
11.25863755775,
14.32411758459,
5.187151707100001
],
[
9.671730986610001,
10.773260538039999,
7.285211509620001
],
[
8.85522145915,
11.460269870060001,
9.694120465480001
],
[
10.86806788936,
9.986739471169999,
9.30665177431
],
[
10.739107454460001,
12.68697094907,
8.487157688569999
],
[
9.00321109897,
8.87872750149,
10.575332464730002
],
[
8.21838869027,
9.82336136419,
12.71367851226
],
[
10.26129766585,
11.01452820765,
11.681709277480001
],
[
9.246632518970001,
15.64356751639,
5.38050239936
],
[
8.19722161027,
16.18343918356,
7.58711757166
],
[
10.20036822607,
17.515049602820003,
6.5879202684900005
],
[
8.56586747555,
14.028138304950001,
8.708348382799999
],
[
7.72389924262,
14.727048827700001,
11.08673970107
],
[
9.833008260900002,
15.83255779017,
9.9647204162
],
[
7.7950417985,
12.21569120464,
11.9400323218
],
[
7.51090020835,
13.20314077841,
14.28605917475
],
[
9.398717988769999,
11.86747157156,
13.85942080204
],
[
9.27857893446,
14.41549057718,
13.1569806687
],
[
8.116019399619999,
18.77895182493,
6.86237791954
],
[
7.400968978370001,
19.49052026152,
9.18060181291
],
[
9.647579348330002,
18.333538252260002,
9.0886678927
],
[
7.706378192150001,
17.12444818381,
10.21963026887
],
[
8.70368104166,
16.76631177375,
12.55381943233
],
[
8.85245915521,
19.11512209772,
11.54909222951
],
[
6.835707398739999,
15.64256737186,
13.40784760909
],
[
8.4727587824,
21.36467998357,
10.44492737662
],
[
15.81860868445,
4.93379763481,
9.42219228049
],
[
13.58053923127,
10.660577587659999,
5.609159781060001
],
[
15.96051808054,
9.42174248004,
5.42891151132
],
[
15.6778211436,
11.63386109314,
4.5382484108500005
],
[
13.95044982958,
8.18027207096,
6.56637218105
],
[
13.20857013443,
8.91795010073,
8.939561689409999
],
[
15.13808177068,
10.215301601010001,
7.83639168928
],
[
13.25486253839,
6.340699357629999,
9.573288189300001
],
[
12.5706525527,
7.25470974734,
11.793138078370001
],
[
14.99590249432,
5.84054242431,
11.604428268400001
],
[
14.673130983170001,
8.358350715,
11.011141474850001
],
[
13.46142148857,
15.34166145435,
3.99866249926
],
[
13.53342131119,
13.073471246330001,
4.757809239919999
],
[
12.755980921639999,
13.7917284802,
7.11892822091
],
[
14.8707203832,
12.488169733709999,
6.89337181643
],
[
13.022072284320002,
11.26133106868,
8.12904773736
],
[
12.20410222834,
12.01007948129,
10.476842041489999
],
[
14.514028626350001,
10.84792741274,
10.38413023109
],
[
14.14454136964,
13.23533061532,
9.205060373850001
],
[
12.540330710600001,
9.6725088768,
11.32021259347
],
[
11.604740482830001,
10.66948892834,
13.70449894352
],
[
13.67488090683,
9.0271775253,
13.33611237497
],
[
13.56799773637,
11.61074135001,
12.71513904078
],
[
12.469558578620001,
18.540409416870002,
5.66220977531
],
[
14.38923810621,
17.212307441120004,
5.2237495884200005
],
[
12.43174888197,
16.13199259562,
6.316018542349999
],
[
11.80121861116,
17.09164979335,
8.601470504109999
],
[
13.991281126899999,
15.779539546539999,
8.35105865594
],
[
13.755421646230001,
18.18852787895,
7.59676976014
],
[
11.94297983769,
14.46621219263,
9.59364033672
],
[
11.23761864731,
15.383212432390001,
11.9046303805
],
[
13.23152054092,
16.55753028017,
10.63727792435
],
[
11.49549189118,
12.947537703870001,
12.875088080800001
],
[
12.93481099702,
12.60731922703,
14.99109756716
],
[
12.46679098291,
15.02983861533,
14.152621902429999
],
[
11.413278952459999,
21.810919072359997,
6.9103107722
],
[
11.56500987367,
19.4575207838,
7.75671880016
],
[
10.84684259989,
20.2342997021,
10.08103881257
],
[
13.0365399835,
18.98898217623,
9.974721861499999
],
[
12.92270871903,
21.4675996183,
9.061632239769999
],
[
10.947888948040001,
17.71479804501,
10.87241243253
],
[
12.43372800395,
17.21808076219,
13.21886791885
],
[
12.179331452969999,
19.57473878107,
12.27592742255
],
[
10.553117614269999,
22.539532300119998,
9.18998941289
],
[
12.20621893634,
21.99150072361,
11.34979887954
],
[
12.035120136929999,
24.26116204369,
10.31161181501
],
[
18.89451878996,
5.5953905955200005,
10.36701135514
],
[
17.235379558320002,
11.326197585340001,
6.66077206608
],
[
19.270462006069998,
9.85711756502,
6.2276301080400005
],
[
19.13743749181,
12.487989813530001,
5.47551083794
],
[
17.30072233428,
8.830969277240001,
7.5588595198599995
],
[
16.52220242365,
9.57659025378,
9.81930786837
],
[
18.603090432520002,
8.13588999597,
9.642832630640001
],
[
16.82376981241,
7.058310995559999,
10.50459208337
],
[
17.790592066720002,
8.83556782537,
12.03595094482
],
[
16.899532083500002,
13.658402335049999,
5.610847855689999
],
[
16.21986772824,
14.15227264561,
8.30817944363
],
[
18.306349138,
13.18675745849,
7.84417059118
],
[
16.44987980306,
11.91656861362,
9.12793811787
],
[
15.49967899832,
12.62968753882,
11.60831771935
],
[
17.7029286049,
13.82266945939,
10.25449244963
],
[
15.82312785603,
10.21691029909,
12.40899956274
],
[
17.329329642900003,
11.754449947900001,
13.873608037410001
],
[
17.955361909209998,
17.92850088469,
6.22686809316
],
[
16.01772211424,
16.8057619191,
7.192049898770001
],
[
15.27265148178,
17.55257883566,
9.55767217603
],
[
17.399292134070002,
16.2455222292,
9.398019475129999
],
[
15.471050522619999,
15.227078758540001,
10.63526175998
],
[
14.70676018152,
16.09932120764,
13.12747905095
],
[
17.06611171133,
14.43982742741,
12.63895871986
],
[
16.6056800954,
17.144551618039998,
11.915150419260002
],
[
14.83990111472,
13.63694949947,
13.84636071368
],
[
14.07853183066,
14.69672169383,
15.83393894214
],
[
16.21911100513,
15.43743190781,
14.994018624199999
],
[
14.90182011549,
22.721209347760002,
7.808361183590001
],
[
17.249217536870002,
21.4674408652,
7.47740859602
],
[
15.12112164783,
20.03887992777,
8.587780695120001
],
[
14.43687991152,
21.03538901178,
10.98123239081
],
[
16.40005778851,
19.619581240050003,
10.8900393184
],
[
16.58002030267,
22.13314023943,
9.82807103949
],
[
14.53787863374,
18.21941064867,
12.042428071300002
],
[
16.10171837945,
17.89585066379,
14.281201329890001
],
[
15.814221807120001,
20.21706969898,
13.219338886380001
],
[
14.246990036840002,
23.260948720680002,
10.08772760985
],
[
15.80603014716,
22.73996867241,
12.122820641139999
],
[
13.606669991530001,
21.393371960510002,
13.43895263315
],
[
20.69039206663,
11.74017804421,
7.59542035879
],
[
20.850849116570004,
9.3034079193,
8.45747085887
],
[
20.04445745335,
9.91388238181,
10.785780865860001
],
[
22.02816210617,
11.24468845203,
9.84471894791
],
[
20.31762920429,
14.25535103344,
6.64838932428
],
[
19.62237000284,
15.039432594340001,
9.024547515610001
],
[
21.85189853924,
13.750600843760001,
8.84559043775
],
[
19.69901070775,
12.49337154362,
9.919719204120002
],
[
19.080609173779997,
13.13699894518,
12.565011525880001
],
[
20.902787839120002,
14.408870572909999,
11.299172515950001
],
[
19.38170030324,
20.09461814118,
7.27286051844
],
[
18.67428061433,
18.35427140712,
10.852361916
],
[
20.92726227537,
16.74603900288,
10.25954079821
],
[
18.724711182430003,
16.07351853712,
11.3798984673
],
[
20.27789859513,
15.406358634370001,
13.311389225530002
],
[
18.444379666680003,
23.236881750720002,
8.714132287410001
],
[
18.41696829808,
20.67406166441,
9.669169769929999
],
[
20.17060795838,
20.02129008429,
11.910530704050002
],
[
23.08373792692,
15.44377144827,
10.26358900226
],
[
22.713377528160002,
17.92336786779,
9.12559915553
],
[
22.43211995266,
18.86295867368,
11.45423196049
],
[
7.1617280566699995,
7.59385928664,
11.85009869065
],
[
6.9696315139000005,
14.407531755099999,
6.5122585410300005
],
[
3.99866249926,
14.16926981085,
10.55859988799
],
[
4.8662217319100005,
11.6527421285,
11.095222408380002
],
[
5.71904867688,
13.63975942934,
12.6246815244
],
[
4.8569611344100005,
18.42502766379,
10.55442997323
],
[
9.444417714490001,
6.45688016798,
11.57282052619
],
[
11.46762013859,
11.93332235744,
5.9582684315
],
[
10.56985019101,
8.607989964749999,
12.69461755672
],
[
10.588731226370001,
15.06707150905,
7.49018822057
],
[
9.83831061444,
13.32884148299,
10.87752957412
],
[
9.374910315540001,
20.73108048616,
7.93681890034
],
[
6.55752963338,
18.1511415239,
12.59443905885
],
[
6.4267117872099995,
20.36410152843,
11.651292183519999
],
[
13.492367759530001,
3.99866249926,
10.81918780987
],
[
15.48558172304,
7.4799274785400005,
8.65488033872
],
[
14.65766843123,
14.71251233551,
6.0042486210299995
],
[
13.355591380340002,
14.09270848249,
11.72276812091
],
[
10.63562160034,
13.63285896126,
15.27529736678
],
[
13.55018034678,
20.61673062823,
6.63802803862
],
[
10.122039446530001,
18.69789249207,
13.55735069513
],
[
10.380648246429999,
16.32862947705,
14.27742829788
],
[
10.06511058487,
23.456447871559998,
11.80977011148
],
[
9.83656962211,
20.98021172599,
12.628412222249999
],
[
16.75688183961,
3.99938217998,
11.7015322479
],
[
18.690367595130002,
10.610797907270001,
8.78213153191
],
[
15.67747188678,
7.56145248716,
13.2489516313
],
[
17.7124008732,
6.15728131766,
12.867351513060001
],
[
16.75138898235,
16.0906321213,
4.66670083583
],
[
18.14243127048,
15.582601034220001,
6.99119018488
],
[
17.79078257044,
11.51073218878,
11.27350743145
],
[
15.02866913416,
11.065419159740001,
14.552939011160001
],
[
17.30591885242,
9.37667776672,
14.29857950257
],
[
15.63984211031,
19.26551949289,
6.19637162265
],
[
17.43878990535,
18.75223896997,
8.520808054
],
[
16.104872274370003,
13.0245805833,
15.8036594342
],
[
13.77512819771,
19.23018105283,
14.685439640190001
],
[
14.015819064390001,
16.87614775187,
15.4463591238
],
[
13.5309500546,
23.71001890642,
12.68565859011
],
[
15.26684111832,
25.03644868285,
11.67333240557
],
[
22.22205255897,
8.51096007003,
10.53990935635
],
[
20.01223057405,
7.63489167122,
11.789910098670001
],
[
21.69642104487,
15.91507765155,
7.78478105647
],
[
21.390937746309998,
12.061959994370001,
12.337968134030001
],
[
19.53608769299,
10.54551863255,
13.14326969263
],
[
19.55640808979,
17.34104032991,
8.2071119284
],
[
20.56615189057,
19.34700745912,
9.52930828883
],
[
18.38526001224,
16.63540925926,
14.33083813249
],
[
20.295790069499997,
17.81325142586,
12.81665106469
],
[
18.47735797732,
14.10750956318,
14.64243871717
],
[
17.853638214500002,
21.51272783286,
12.2882307878
],
[
20.24193043444,
22.630381407479998,
10.895839098320002
],
[
18.10980221666,
18.943028445550002,
13.38189147724
],
[
17.86474034796,
23.95794891446,
11.07561110876
],
[
23.20004044798,
13.05454258504,
10.94224792122
],
[
24.47572215011,
17.27806826691,
10.960499235950001
],
[
22.439232091540003,
16.53828940445,
12.37275093824
],
[
22.11837090936,
21.15584028052,
10.782918018290001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6114652707736329739070788398054097003238531490855171399792358809217849399048141345417905280465387246859635879607482046664844810413776369299078851774634261
| 1 |
VASP
|
DFT-PBE
| null |
[[0.4382267318312016, 0.5980604596755801, 0.4349979390392793], [0.940779408161963, 0.1410476970962816, -0.4522197099254509], [-0.84338957646256, 0.24940688822191298, -0.5287748549629144], [0.17772295740930702, 0.10006892238994541, 0.36208193504154096], [0.14367690836321886, -0.27252985771934457, -0.02321398658998934], [-0.2646967313298951, -0.20589197622464497, -0.6654856133098613], [0.2222359720995391, -0.12595685746185803, 0.00193809842853247], [0.6944717290747715, 0.1810957320425637, -0.3944305410224697], [0.5793896144005507, -0.0014629583521291794, 0.6293328013925347], [-0.0190349136452604, -0.06415573739426812, -0.15469203344615703], [0.28218178329736376, -0.43372164286002285, -0.5534307168496947], [-0.43556358198737843, 0.8787803130625383, -0.6126015972086236], [0.6897717503969294, -0.21218861067871236, -0.2881076645099953], [-0.04966190818052013, 0.80523644539241, -0.13794283153207915], [-0.6508493449173647, -0.5345474983586973, -0.6858533874291881], [-0.44819181791412305, -0.15656379738350334, 0.5758625735087215], [0.48196481568253785, -0.2519656512307688, -0.6745857799030528], [-0.7409202710892265, 0.19549905838461584, -0.02436121333290681], [-0.4749297600707701, 0.03403679307057382, -0.30025304704740796], [0.5978146621035878, 1.0873621786158258, 0.3581707711658662], [-0.010489077141205977, -0.41058890316621494, -0.2518730914756253], [-0.19641077197277929, -0.054270869765804426, 0.1746566584097477], [0.15407908217876232, 0.22457310591691243, 0.38355168446793725], [-0.2535777336328514, -0.5948296100002101, -0.045591850058515744], [-0.31822866571713726, -0.1756038532373828, 0.26746272534609994], [0.08167318527603706, 1.0977694946399883, 0.31778386467158654], [0.39709266242456914, 0.22473559970927545, 0.30521887791085667], [-0.2129110909896936, -0.3510647530751551, -0.0681697454423245], [0.03676679162644511, 0.17170503066239393, 0.14435105191318065], [-0.5018934451857949, -0.2520648958571171, -0.5462305963412544], [0.27257870870122586, -0.053224944532682894, 0.3998216325387166], [-0.49150669799610874, 0.14326296056938267, -0.05503603040832401], [0.3004206830483901, -0.17420877203902554, -0.057444126704640684], [-0.20502397140974368, -0.2547830673331645, 0.09545996080466111], [0.07037986670680647, -0.40851299354669107, 0.6745287013873811], [-0.056847116283965125, -0.07965898215994216, 0.1254848027106262], [-0.8436466868935142, -0.06297097252843135, -1.0587740697980326], [-0.3036150230425646, 0.053547875233961324, -0.312822661795895], [0.46122680254263715, 0.33330459294656545, -0.7257594974175834], [-0.7074234099236565, -0.3350370030303346, -0.8607784691288518], [0.08246508540337588, -0.28272171520236755, 0.09877977068914125], [0.4466805228009744, -0.03368198067585708, -0.06262901565526231], [-0.26172967695668403, 0.5248204965348395, 0.5964514625986688], [0.36511069591818096, -0.39256289085201873, 0.3803259770011863], [-0.2479439298697838, 0.09849489233164403, 0.8026416869232207], [-0.15245003048823674, 0.4700508325329839, 0.6090087360464701], [-0.016460209789685425, 0.5961676126828955, 0.5255028676185918], [0.14567877017862796, -0.3394798712772225, 0.06770488978315936], [0.2731618351586299, -0.8669953993493235, -0.3797788460041159], [1.0584701652686448, -0.36753164773604535, 0.7908434034675961], [0.8896781957889616, -0.6645487028994642, 1.375611253862846], [-0.3619667495684735, 0.019842754619318375, -0.1069018892029832], [-0.05207206136028444, -0.3554885951501524, 0.06105498559696093], [-0.43754796029348264, 0.2883107817504491, 0.08993877141035145], [-0.3467936345961446, -0.9701532464567522, -0.07159599904521965], [-0.3510786370384267, -0.4111617452063809, 1.027455448203506], [0.6630476922035539, -0.36131780284074516, -0.10179516182337167], [-0.8422994282353143, 0.42933482468708284, -0.008282041201895454], [0.05516715672811064, 0.1719580273264528, -0.1023098969061419], [-0.6047587006227979, -0.17092290073143138, -0.7557113199611575], [0.030641906940255068, 0.0339802287757639, 0.6277865392607763], [-0.5084045097392782, 0.21721666226645198, -0.18891600291046548], [0.1398927570404355, -0.5091444735595642, 0.3801927937979521], [-0.02164407029858323, 0.3233168811457201, 0.13467598639637557], [0.06698086680959245, -0.12567403598780846, -0.39155398952095455], [-0.6716027846831226, 0.1537926611586794, -0.3286488372628475], [0.6970186650038035, -0.0863957896718031, 0.08982769970417925], [0.35706159676673, 0.6811765486901318, -0.387922561794158], [-0.2454710417448667, -0.3362155972458285, 0.1769248866316253], [0.14937190440885353, -0.566234816311212, 0.03621811796678893], [0.5289445478473441, -0.3488078377122395, 0.174699852962148], [0.4628496835828198, 0.4543187594837607, 0.027028991164487193], [-0.13852595798948317, -2.1597276200149571E-4, 0.13029071088602137], [-0.10211706408292626, -0.35962190243817155, 0.5417825858857473], [-0.4122709196055171, 0.3288015608588343, 0.014446006673590523], [-0.1350971332822785, -0.15409502302548148, -0.12562415656420334], [-0.01463112618387752, -0.5586135489168687, -0.035055978818876114], [0.09795804575181175, -0.15740403427186153, 0.5423615985762561], [-0.09762997284191424, 0.04564892857418757, 0.05303211170946727], [0.010042219212207644, -0.03281089053578438, 0.4323286185451132], [0.41909257355959295, 0.21144196198722148, -0.29367667644446244], [-0.23188275546893927, -0.02333997070115688, -0.8089316365060832], [0.7673275692316666, 0.2813127500407387, 1.331507044757831], [0.0657421087532553, 0.874794587161887, -0.36816773894222593], [0.2273889793567224, 0.22656262643163572, 0.2016630238563109], [0.15214715440057278, 0.07830195330536609, 0.3351557880494354], [-0.5209658969539747, 0.1716006438274265, 0.3480935849350489], [-0.0285120041302308, -0.42556969953619017, 0.28336603394233867], [-0.6541233891451349, 0.5574097578791413, 0.558342554522643], [-0.27625898740990373, -0.4490176566183478, -0.3601926875948898], [-0.16326306677244498, 0.5902998384276595, 0.7582675118657038], [-0.22533569545512247, -0.38261066029064505, 0.6309376847025505], [0.05536204643477389, 0.2594845886735923, -0.3490937445114605], [0.36211278829325544, -0.3974479890401478, 0.5731516011247408], [1.020253270811618, 0.33347480005185715, -0.5641614777959977], [-0.1820768654470848, -0.7917612877061024, 0.5703994910718074], [0.6167955825583479, -0.28499559985372613, -0.5065774830169179], [0.12760082155737895, -0.09010486474874783, 0.22369481668477303], [-0.6787314284917577, 1.3469470403574901, -0.5126036372976215], [0.889490505174365, -0.34255799735660575, -0.33903095646477655], [-0.08465875160027679, 0.07677214624118883, -0.1925119493977904], [0.6060663642746307, 0.8174964991820283, -0.13270600627440476], [-0.23595589891611507, 0.4543897219627041, 0.5092956544929652], [-0.39738576831585687, -0.06598687788352366, -0.36755684455827886], [0.17966208427956332, 0.7684336583056314, -0.07358500533908105], [0.10032191905400431, 0.4640725007924378, -0.07693206892924233], [-0.5192828520729487, 0.04212600144925365, 0.22361562667203913], [0.0913009424735466, 0.49786555317446707, 0.2628609628528824], [-0.15530189938838032, 0.21641190661756546, -0.23469091559582062], [-0.17555808758067298, -0.34198361265385413, -0.03289779386144688], [-0.08272476693863959, -0.8382154861500384, -0.49729888178464404], [-0.9474514238452235, 0.48444490289952175, -0.2358530547437334], [0.5523554810274445, -0.16276787208242727, -0.3398686222488252], [-0.019028228774055588, -0.08190509888475771, -0.9792503277247723], [0.06629078241291148, -1.5204492729322538, 0.8661273945344222], [0.5148584957770894, 0.17252367027455195, -0.007558018228328535], [0.1561976721298246, -0.9925254534957976, 0.2018527713543551], [-0.3747950174105004, -0.5038356573812226, 0.3626306087011971], [0.22560566140762436, 0.4713476975467168, 0.4184518543656552], [0.011941751076096989, -0.9445851567609466, 0.3005137570243955], [0.307370892217943, -0.2941718711344802, -0.41537372828627195], [-1.128145035173775, 0.0601257884994926, -0.3048049301170205], [-0.8020215365637593, 1.2038990241083853, -0.21289566436383633], [-0.2881868545227292, -0.026821760157138136, 0.09345398522235675], [-0.14867102137407248, 0.056182742930379566, 0.05307890580790093], [0.14283615725399876, 0.45535748562481554, 0.14958787717085503], [-0.14936110577075346, -0.3402769136131804, 0.3454535750300115], [0.09708078496139615, -0.2924646578729445, -0.42298573970510084], [-0.29821776087597485, 0.2273709816265556, -0.021405986039519678], [-0.352882523822001, 0.46540690392908984, 0.09795804575181175], [0.20921384299257273, 0.22450574298400242, 0.1779687549812992], [-0.5556068995372907, -0.2933568310683555, -0.2306306276701925], [0.03582216790311951, -0.3834786651055463, 0.5429478103588317], [-0.05853478915274824, -0.7531643840321256, 0.3985669336356603], [-0.38565176246797084, -0.6410606365900777, 0.13115408771316545], [0.8542735752257117, 0.2913719385413894, 0.13523083070637465], [0.8598672697615504, -0.027018192526387114, -0.41217990251295933], [0.3159059300838974, -0.18619885987614193, -0.6791037243957794], [-0.6029933804038665, -0.5371515128034011, 0.6155593956063202], [-0.41378787114814664, 0.21365311169342727, -0.5260026902963667], [-0.44578680694297784, 0.3410528728938001, 0.1776849050655258], [0.4419646032764132, -1.2563181845504579, 0.36997779637614325], [-0.1719770534983434, -0.159364758418318, 0.4028205686053659], [0.08994494206069435, -0.5660368412793773, 0.46348474634727654], [0.8024046311058809, 0.14192084411980194, -0.01751076301056413], [-0.46531177306963684, 0.6698184382923008, 0.08395786856549574], [-0.25142006289628405, -0.23643875230544698, -0.4985288980863288], [-0.11898813634127643, -0.2147849118104875, 0.11390917688820794], [-0.35681785607818545, -0.2783066148820227, -0.15338796934035753], [0.13049897033509428, 0.4485255472535015, -0.2102186305567416], [0.2998478410082242, -0.41792580642392296, 0.3308707856071534], [0.6217886671274776, 0.03964180046537454, -0.03714114441391436], [-0.5888697902106925, 0.40407269640411275, 0.5678767235232852], [-0.312351635486387, 0.03384601713080583, -0.12306487933448564], [0.6342286982187638, -0.2559709175241727, -0.32355856495081703], [0.020443878806889203, -0.11459309063454601, -0.3056287119377976], [-0.02210121264481973, -0.4132947333415766, -0.050632757167803036], [0.15962495417444358, 0.2727139487879078, -0.11258814349396545], [-0.515326436761426, 0.1407149961986269, 0.34871887750312935], [0.5358484771393254, 0.6407094237413944, 0.06334995330365778], [-0.4172676037206803, -0.06382200805488962, 0.16400200215100724], [0.11571203523005852, -0.7852975314719148, 0.16975664781662328], [0.41081773144976425, 0.2642786697691636, -0.598895554355319], [0.6590953906589265, 0.12271212382321652, -0.20707674109048174], [-0.7810634368949617, -0.11077191540970525, -0.8507845866776635], [1.0513435783434575, 1.2951279756612646, 0.17112807485533277], [0.5967157721216897, 0.17089204747971684, -0.11745010174330865], [-0.07911287960459552, -0.016321884377832087, -0.36972377127036055], [0.013658220313146972, 0.4580478891743198, 0.1767531368637479], [0.4550777494759374, -0.3184410389331054, 0.12624276426107905], [-0.06217393019247344, -0.18790504469595373, 0.30798075816016623], [0.242760069360886, -0.37441757929785974, -0.4740355299919115], [0.528861758288577, 0.7358546813785676, -0.25637458090077075], [-0.002057911889357109, 0.410857840676993, -0.39255774864339965], [-0.22955282074363267, -0.3805326937876735, -0.6034597787256174], [-0.12427278413910826, 0.20065103720007532, 0.015870912681938486], [0.32532285672802447, 0.0736127732656241, -0.48482079834957675], [-0.3052569302546379, -0.029195917876568864, 0.5114774936100422], [0.17234986362322696, -0.5969446004052389, -0.4777209509092085], [-0.33268084304107065, -0.4938325189545201, -0.08896072333100181], [-0.2687030260650228, -0.2268757869365379, 0.4795448923063973], [-0.12795306284778615, -0.029507021498023398, 0.35832452320357683], [0.5333118256275315, -0.19206663413137778, 0.14432585509094717], [-0.6220133816441316, 0.20511910226919675, -0.034414745404076436], [0.33678072597306574, 0.19773591913391705, 0.10016713857456991], [0.18208869252690868, 0.09724019342858772, -0.6876984118817151], [-0.09272893380706601, 1.2437233729797372, -0.18031565899504878], [-0.6558275170814991, -0.17557299998566833, -0.15769302639625402], [0.41196392975095786, 0.42752785257833703, -0.39536282344510953], [-0.4039729375569025, 0.4592197985186089, -0.16811114105851666], [-0.2523837127915003, -0.357981537888684, -0.19488970666325448], [0.5777888448574301, 0.380972866845467, 0.2946248997138214], [-0.35934062362670766, -0.16220994244725673, -0.3649528301135751], [-0.2768657680269555, -0.022311014756478325, 0.13691181870395294], [0.1685657123004436, 0.7001795806419538, -0.43311177691779956], [0.5126015804141738, -0.0023690155108116446, -0.39569963810965947], [-0.25057159847413535, 0.05504117261694309, -0.035182991371767475], [0.30087165474428373, -0.17197808194006725, 0.11399299488869899], [-0.31467591378221266, -0.09987300424155834, 0.5767938274896375], [0.5430146590708798, -0.6447213749060031, -0.11976101029672465], [-1.0064742085959228, 0.30979801468615026, -0.17286614136858292], [-0.11954915130161843, 0.7597695510033381, -0.34735053578959135], [-0.0244470882168455, -0.11575317289901119, -0.007843925027549561], [0.06420818792218277, 0.48832058553572477, -0.22170375350746396], [-0.04323106208149464, 0.3391409997292249, -0.0853457506717863], [-0.2763777724290045, -0.4133656958205199, 0.25461183178614905], [0.35369962077157335, -0.26342197781322435, 0.01644581160555199]]
| null |
[]
| null | null | null | -531.843672 | null | 1.767897 | 0.682521 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:30 |
9138053692143221909056711033764096153704984268559866875999329815391152084473899712341434244998897848733225130027792943701735177383693009234163245543235267
|
PO_9138053692143221909056711
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
11846368562360858827104558695089520485788532338385927130449351529594519436938741368007424036111150323540903461114420477064301733470045741815969268160331731
|
CO_1184636856236085882710455
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu129
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 129 |
[
[
17.89401971137,
0,
0
],
[
0,
14.99498701811,
0
],
[
0,
0,
14.495152882760001
]
] |
[
[
15.55988875738,
7.880138751870001,
8.73674931239
],
[
16.84895863761,
6.60633033632,
6.91875114535
],
[
0.21851835037999998,
5.31421239657,
5.10032963671
],
[
16.84875755035,
6.60647850588,
10.554668102880001
],
[
0.21842839029000002,
5.329817826299999,
8.7377177063
],
[
0.21830138781,
5.31285241168,
12.376359925380001
],
[
1.50523868473,
3.9872216925200004,
3.2921582865600003
],
[
1.53275059696,
3.99657754188,
6.918920481990001
],
[
1.53253892616,
3.99646112294,
10.5532710756
],
[
1.50711197131,
3.9875074481,
14.17115897274
],
[
10.432507592430001,
7.881731574640001,
8.7377177063
],
[
14.28541887058,
6.633000857120001,
6.91224226825
],
[
11.70227838747,
6.63272039331,
6.91088228336
],
[
12.990750297690001,
5.33462804523,
5.09222264507
],
[
12.9959521076,
7.895532510800001,
8.736950399649999
],
[
14.2849214442,
6.63254047313,
10.56217183274
],
[
11.705178277429999,
6.63494822848,
10.562071289110001
],
[
12.99265004312,
5.32254164255,
8.734267472259999
],
[
12.99344910039,
5.33341093813,
12.38636137068
],
[
16.84315885769,
4.04716157131,
3.31376987524
],
[
14.30171223041,
4.08489189141,
3.32613144996
],
[
15.56168795918,
5.3296114472700005,
5.0876875981800005
],
[
16.83926940674,
4.02387778331,
6.92722856089
],
[
14.293420026820002,
4.08571211576,
6.9270909748700005
],
[
15.57289063627,
5.33016179135,
8.735188240240001
],
[
16.84046005499,
4.02435933438,
10.55946773827
],
[
14.29292260044,
4.08657996604,
10.57805772628
],
[
15.56019038827,
5.3297119909,
12.381461191660001
],
[
16.84095748137,
4.04764841415,
14.178757954460002
],
[
14.28811767328,
4.09703121179,
14.16786220003
],
[
9.1373521767,
6.597688875909999,
6.9106811961000005
],
[
7.86496195551,
5.32524044525,
5.1068702644299995
],
[
9.138161817510001,
6.60362095008,
10.55537190829
],
[
7.87148141615,
5.32739948741,
8.73279106843
],
[
7.8681317257400005,
5.32077948314,
12.373661122680002
],
[
11.709379942810001,
4.02088264149,
3.29982076952
],
[
10.43621183143,
5.3263517169500005,
5.1249204919
],
[
11.71648149815,
4.00386960094,
6.9170313201
],
[
9.12922930975,
4.0028006633999995,
6.925249438910001
],
[
10.417309628990001,
5.328087417510001,
8.73579150202
],
[
11.71558189725,
4.00283770579,
10.55946773827
],
[
9.12856254673,
4.00139834435,
10.54606897663
],
[
10.43591020054,
5.32261043556,
12.37795803992
],
[
11.70927939918,
4.0177287465700005,
14.16915868368
],
[
9.14577138277,
4.0113204131,
14.17185748638
],
[
6.57481784597,
4.07902861025,
3.3324392398
],
[
6.59182030298,
4.05985123577,
6.93336172232
],
[
6.587660971760001,
4.05807849282,
10.559869912789999
],
[
6.58559188969,
4.05471821887,
14.179562303500001
],
[
5.08934921396,
14.944270694430001,
3.0163618177
],
[
6.84105208644,
0.011382597270000001,
4.82588786097
],
[
5.08588839638,
1.88762198493,
4.80739841659
],
[
6.82425071669,
1.79275113237,
3.00764098074
],
[
8.63570825601,
0.01589118531,
3.01573209707
],
[
10.455299245820001,
0.0217491747,
4.82488242467
],
[
8.63902090403,
1.8430599897600002,
4.8191091036
],
[
10.45850076667,
1.84485919156,
3.01638827655
],
[
12.27938824013,
0.010292492649999999,
3.01536167317
],
[
14.095380826340001,
0.027527787539999998,
4.82406220032
],
[
12.273191577459999,
1.84555241343,
4.82028916831
],
[
14.09528028271,
1.79039100295,
3.00719118029
],
[
15.916469387060001,
0.016960122850000002,
3.01629831646
],
[
17.7344675541,
0.02560158326,
4.82422095342
],
[
15.915072359780002,
1.8485581387899999,
4.81790258004
],
[
17.74116164315,
1.8355298010499999,
3.01000111016
],
[
1.63550089505,
0.0023601294200000004,
3.0129803766700003
],
[
3.38716143337,
14.95292803015,
4.82189257462
],
[
1.6648384679300001,
1.85036263236,
4.8138014582899995
],
[
3.37886922978,
1.89711012854,
3.02189171735
],
[
5.0942282259,
14.95600254852,
6.6361388767300005
],
[
6.841570679899999,
0.01847886084,
8.45867209066
],
[
5.08258104013,
1.88173753669,
8.45181924851
],
[
6.82264201861,
1.81078019276,
6.6449179231599995
],
[
8.63415247563,
0.02581854583,
6.63962086139
],
[
10.45699790399,
0.02522057582,
8.45850804579
],
[
8.64246055453,
1.8540298289700001,
8.45383012111
],
[
10.45000218405,
1.84896031331,
6.6408485520300005
],
[
12.27619201105,
0.023580127120000002,
6.63653046771
],
[
14.09548136997,
0.02401934403,
8.45913247465
],
[
12.27678998106,
1.8588400479,
8.44871827129
],
[
14.08679228363,
1.77999796667,
6.63096881744
],
[
15.91456964163,
0.02160100514,
6.63784811844
],
[
17.73427175861,
0.02618896973,
8.45919068412
],
[
15.91787170611,
1.86338038656,
8.446538062050001
],
[
17.73816120956,
1.83392110297,
6.642589544360001
],
[
1.63411974308,
0.01294896119,
6.635958956550001
],
[
3.38673809177,
14.95255231448,
8.45778836507
],
[
1.6602505033400001,
1.85441083641,
8.45082968752
],
[
3.3869074284100003,
1.89029962055,
6.64089088619
],
[
5.09315928836,
14.955547456300001,
10.27635804327
],
[
6.842121023980001,
0.01723000312,
12.096150120339999
],
[
5.0802579531,
1.8800917962199999,
12.09355186127
],
[
6.820292472729999,
1.81502948407,
10.27365924057
],
[
8.633882595360001,
0.027077987090000002,
10.2746593851
],
[
10.45539978945,
0.025151782810000002,
12.098949466670001
],
[
8.64404808553,
1.84337749596,
12.08646088947
],
[
10.45200247311,
1.8510188118400002,
10.27935847686
],
[
12.27678998106,
0.02223072577,
10.27265909604
],
[
14.0955819136,
0.02383942385,
12.098647835780001
],
[
12.27779012559,
1.85045788422,
12.08366154314
],
[
14.08739025364,
1.77746850061,
10.27725764417
],
[
15.91456964163,
0.02127820717,
10.27335760968
],
[
17.73486972862,
0.026072550790000003,
12.098647835780001
],
[
15.914268010739999,
1.85132044273,
12.0774595887
],
[
17.738960266830002,
1.83497945697,
10.27616224778
],
[
1.63419911963,
0.01302833774,
10.275558986
],
[
3.3862618324700002,
14.95418217964,
12.09845204029
],
[
1.66391769995,
1.85218829301,
12.09075251494
],
[
3.3869285954899997,
1.8918818597800002,
10.278559419590001
],
[
5.09065098938,
14.9559178802,
13.912237958410001
],
[
6.84050174236,
0.00139173551,
1.22347839108
],
[
5.09675769196,
1.90139117047,
1.2167895938
],
[
6.81515945583,
1.7994081790299998,
13.91333864657
],
[
8.63558125353,
0.02293982295,
13.90605187928
],
[
10.45499761493,
0.01111800877,
1.22182206707
],
[
8.64188904337,
1.85226237779,
1.21910209729
],
[
10.457897504890001,
1.84573233361,
13.9161379929
],
[
12.274789692,
0.025008905020000003,
13.91014770926
],
[
14.094978651820002,
0.01431952962,
1.22380118905
],
[
12.27109074477,
1.8567286316700002,
1.21727114487
],
[
14.09068173458,
1.77299166319,
13.91513784837
],
[
15.91656993069,
0.02516765812,
13.908951769240002
],
[
17.736272047670003,
0.01482224777,
1.22426157304
],
[
15.91987199517,
1.8586812948,
1.21671021725
],
[
17.74116164315,
1.8275709789699999,
13.916640711049999
],
[
1.63445841636,
0.011128592310000001,
13.910248252890002
],
[
3.38502885006,
14.94796964166,
1.22168977282
],
[
1.66355785959,
1.86161822715,
1.22375885489
],
[
3.3859390345,
1.89351172494,
13.914942052879999
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4470420519955219225398346762329762865414986665716077458000951196273681263012581858422121586327780501170857053431903057303298054735140741979511823134221746
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.1590819369442684, -0.5294716242308002, 0.0025371657326556663], [-0.19738162096006223, -0.472333458938995, 0.10252586966814338], [-0.1641727234771608, -0.5605814721553918, 0.1186518358975884], [-0.20403563891315593, -0.4733135639017922, -0.11426193239947706], [-0.010912795131418435, -0.35716392671824976, -0.007999219727845876], [-0.16955095947185994, -0.5714927246242246, -0.12276097480509782], [-0.43498765462204114, -0.8692554000374105, 0.1054116771451729], [-0.48194373262719964, -0.6505356701916005, -0.07396192923085985], [-0.4801485875982776, -0.6532317301705859, -0.11918713981483496], [-0.4288884809789465, -0.8741523253053635, -0.33456597672082655], [0.15601409528212334, -0.5826708577203877, -0.008415738625991617], [-0.012440031091286153, -0.11958668942453773, 0.06455117323707563], [0.03346497947213176, -0.21215878586872167, 0.09566513492856253], [-0.045835076526198386, -0.2288910184943566, 0.054686874443088264], [-0.0012840094921850829, -0.4438965310546028, 0.005126781993225982], [-0.01164401719705207, -0.11296969537350142, -0.07574884672599128], [0.0018177707468459224, -0.24638275533303014, -0.07171272718087285], [-0.029523990786466378, -0.14044091647922977, 0.02432418943084941], [-0.029311103349636332, -0.19627193234006404, -0.06856106751823672], [-0.19272792215979187, -0.05999774750487742, 0.22129494792224688], [0.004984857035339285, 0.2858157821284699, 0.24980695205247766], [0.03325209203530172, -0.1348261388880528, 0.10800283606832894], [-0.04900781924417274, 0.24144572083784832, 0.0222971307932068], [0.023185190221722475, 0.272157047594461, 0.11857881653519742], [0.08738412216839091, 0.1022368775437509, 0.04899084995572976], [-0.05959871211603657, 0.25548703569311704, 0.07091517062405303], [0.004830076555904879, 0.2561349539791215, 0.08774510521345054], [0.06237807587465105, -0.14180103065897728, 0.01572281707370889], [-0.15562071632276347, -0.04938371469422772, -0.1504080594455988], [0.02945508519097066, 0.16324095527538293, 0.011391020532993176], [0.2014527075237904, -0.4716809126652333, 0.13071905686399102], [0.1538379125945273, -0.5322998389712961, 0.2763479476190138], [0.20603801494942692, -0.5226288872213862, -0.12184874699607244], [0.1053931651941442, -0.2788876844559791, 0.0724758309399448], [0.2773835884348972, -0.5596255355731043, -0.09160587544465823], [0.4297785972909098, -0.4458366863665829, 0.27450806537510586], [0.041943967264138106, -0.260310941598679, 0.10926679094689959], [0.1509207376449214, -0.21791291731347584, -0.038816990202873596], [-0.24322801034522257, -0.14794699840050557, -0.1524649428932321], [-0.042277182382654696, 0.025238988344184317, 0.025713099978863792], [0.14844784952000425, -0.18626776547163762, -0.054363943741809834], [-0.23937083966004827, -0.14139068241117445, -0.0024132385049357606], [-0.04735202806882794, -0.24048978425556078, -0.032950758610223445], [0.15714898072435501, -0.39234794653174104, -0.2650078349513496], [-0.1882500868942942, -0.41061050044241515, -0.4147936871540393], [0.03217891309649905, -0.04648916546254577, 0.4033697564858841], [0.16003375975966072, 0.5259384126886282, 0.08250570885146663], [0.1486540520856295, 0.5797218010773435, 0.15895595283310088], [0.24057308803518992, 0.2685389896100741, -0.002470831241469493], [0.004070058122004378, 0.35808181095675606, 0.03397508656714482], [0.07348678915445656, 0.12867502893790544, 0.03220976634821354], [0.22878303211335588, 0.06408786024049623, 0.036945740486389204], [0.18421808111607105, -0.41502560076276, -0.024216203049848662], [0.08919469382317011, 0.31142398105150443, 0.016442212059518634], [-0.01398320789787303, 0.2787447310563686, 0.02224519448615406], [0.0032730157860464773, 0.214698008484825, 0.09232578465132989], [0.02361610730400165, -0.10793495891455704, -0.0066097949589695865], [-0.060372100292346687, 0.25031963025180026, -0.002616869966251457], [0.012491967398338895, 0.11234903079317808, -0.006979005537819763], [-0.032087896003941276, 0.3746448649188232, -0.021004893767231185], [-0.1133389059523516, -0.41206266015644427, -0.08020817004046026], [0.025545978198743588, 0.27530305082761614, -0.007689144548115157], [-0.02642323898915919, 0.2306630235844927, 0.03587821797706752], [0.005505248547590508, 0.41275068766967754, -0.00386694088155059], [0.22738383714810334, -0.10073998061473578, -0.014038229530097224], [-0.04176810372936546, 0.21153606440495074, 0.035460156416336056], [-0.059855822546990727, 0.3805080111863019, 0.01875209217121082], [-0.1394911505472851, 0.3001018661140069, 0.10913412196452725], [-0.10898499791457382, -0.05442873557041028, -0.026856212954885994], [0.031160755789920568, 0.38797552654293455, -0.008205936514333021], [0.07818573939057481, 0.12274297707493101, -0.0011251152458554112], [0.21146972991376456, 0.07569999574410999, -0.018572114869542907], [0.2244306667381638, -0.7251306053034695, -0.11163117846995406], [0.06369910926889354, 0.25786273607513344, -0.015969128866562977], [0.019717798949874653, 0.27443607445443874, 0.013491098533026767], [0.032503900681225106, 0.2966159628911304, 0.00876180926605592], [-0.05356792984757575, -0.1329116946191681, -0.026616071812374808], [-0.08760215181384003, 0.27095994142793844, 0.0030971522512738305], [0.007238172852221557, 0.18420573981538527, -0.002093907349690692], [0.04950507081763809, 0.3150399821524437, 0.007343073908050855], [-0.1210671312859718, -0.4214739303710904, -0.016764114319073244], [0.04758394167754859, 0.31603088575334104, -0.022116125049815073], [-0.03790681927729586, 0.23184367468343423, 0.009507943736684895], [-0.013194907316567573, 0.42969992149903785, -0.02769490718065847], [0.2384416425625799, -0.3040418263579485, -0.029129069164520783], [-0.0502100676193144, 0.2539268895980872, -0.02046084809533218], [-0.056489732784938844, 0.40392768612105456, 0.0058070961935306935], [-0.07143710479888998, 0.31465585916859823, 0.07519811618288745], [-0.1554489665548861, -0.03207915424928883, -0.0019478686249087284], [0.024056794582657085, 0.40302471428754355, -0.007715884032934389], [0.07358706222252867, 0.14241501036809584, -0.0041749591778336755], [0.219151675369813, 0.06321677010042352, -0.06548294143885351], [0.21975074267393616, -0.7579903468211352, -0.07912470668441941], [0.06991501104764133, 0.2719426174950453, -0.015104209376833178], [0.021401872272624408, 0.2727669135366843, -0.007053053341934561], [0.043634725458092674, 0.25014890892564673, -0.02876191546911824], [-0.035466841287540865, -0.14061369468883098, 0.01039600316520057], [-0.09702987709606722, 0.28944875251785224, -0.019697744336260228], [0.006545003130369137, 0.13781479053746398, 0.00235821687271157], [0.03159681508081883, 0.27627904202351816, -0.022277076179592376], [-0.11483168911447146, -0.39254180779668046, -0.08951196809496755], [0.053562787638956666, 0.31262468676406036, -0.016499804796052366], [-0.034782927541202796, 0.2394217475253772, -0.02017596973783497], [0.018608110329876488, 0.3621395277780747, -0.04940582619128978], [0.2478827375872167, -0.30381402651612316, -0.024817841458281403], [-0.046473738836688525, 0.2602127254140545, 0.0031532023252218377], [-0.06719015470038914, 0.3680828925000111, 0.01065979846735954], [-0.11951469850387056, 0.28464901499279993, 0.047863163605564814], [-0.17346675133529182, -0.03742396588796394, -4.4222994124115796E-5], [0.005163805895283382, 0.3424155581778571, -0.0360808209966594], [0.09359282485507199, 0.1282461687390739, -0.043111762841531905], [0.15881094255004272, 0.06440204918712221, -0.01212275681948872], [0.2833768325804387, -0.5780968631537132, -0.08911601803129814], [0.06475583314011514, 0.23483181211198348, -0.031023973040652953], [0.010516845067749025, 0.2754187505215455, -0.009649868694571594], [-0.0027947903844717363, 0.1577166805559018, -0.12522769227967204], [-0.05473418276238383, 0.00776782033998713, 0.06139694247012997], [-0.07485307398454696, 0.2253480367558083, -0.032841229566636966], [0.026412954571921023, 0.1242738125808321, -0.01797304756541971], [0.0035918327204296375, 0.4136197209263026, 0.04020075854226889], [-0.0914680642536668, -0.23570701601895144, -0.01576601162610919], [0.03351794422090832, 0.2695926281561242, -0.022068816730519504], [-0.0478929884155555, 0.2180959799403152, -0.023697868421045074], [-0.02050301420600866, 0.4646355726362274, -0.04519178622795107], [0.22037809212546433, -0.07101904323815851, 6.088375004994547E-4], [-0.019242144652609452, 0.22020994190362028, -0.016996027927793898], [-0.06450900712639913, 0.3969707920802969, -0.03574606321555708], [-0.1527061124774671, 0.3087310063976905, 0.015228136604553083], [-0.16259715075627368, -0.04335704619266218, 0.01667412566823929]]
| null |
[]
| null | null | null | -411.550588 | null | 1.029574 | 0.336782 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:37:27 |
4601802513642278224178923156384834463330103892559160060938360489018647462321141127265807699253860689844527912731134529927796634502629248434792097454655045
|
PO_4601802513642278224178923
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
11846991894623442670810552061602587095817005393421794724507617572102198052038716478150415402168368078628325524412241916434998417590096321523306858118309158
|
CO_1184699189462344267081055
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu21Zn7
|
Cu3Zn
|
A3B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.75,
0.25
] | 2 | 28 |
[
[
3.6487812504,
0,
0
],
[
0,
3.6487812504,
0
],
[
0,
0,
31.714387250810002
]
] |
[
[
0.00085197497,
3.62923874379,
4.01567024804
],
[
0.0012700247999999999,
1.8033717147600001,
5.83564753706
],
[
1.80817135015,
1.83175147727,
4.00636202461
],
[
1.83478895325,
3.6337896659899998,
9.48796898159
],
[
0.012197529850000001,
1.84689123124,
9.4708924398
],
[
3.62780996589,
3.63368912236,
11.28533982917
],
[
3.62631768675,
1.80681136526,
13.11916038851
],
[
0.006868717460000001,
0.00913888679,
14.93050150889
],
[
1.81901947865,
0.0245008951,
16.745282279770002
],
[
0.00695867755,
1.8216389048000001,
16.764348527080003
],
[
1.81781824686,
1.8128175242100002,
14.95146750163
],
[
0.00633954046,
3.6481197791500004,
18.608181115260003
],
[
1.80942020787,
0.01363159952,
20.40891223679
],
[
0.02393996748,
1.82048000717,
20.407150077380003
],
[
1.82944955732,
1.80716062208,
18.588437521390002
],
[
0.02025160379,
0.010969839209999999,
22.23260964012
],
[
1.8010010018,
0.024231014829999998,
24.05924926757
],
[
0.01841006783,
1.8466689769,
24.07064774015
],
[
3.62421156229,
0.0036989472299999997,
25.87622083123
],
[
3.63160945675,
1.82624803647,
27.7113590413
],
[
1.82217866534,
1.8482723832099999,
25.9062304589
],
[
1.81726790278,
0.01023957495,
5.80520927602
],
[
3.62673044481,
3.6466116246999998,
7.644919575369999
],
[
1.8216124459499998,
1.8334078012800001,
7.67036240553
],
[
1.84627209415,
0.0196324667,
13.11165136688
],
[
1.83882128199,
1.80199056279,
11.315010783560002
],
[
1.84548891219,
1.80050886719,
22.22279869854
],
[
1.84881743552,
3.63966882246,
27.70315150603
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11005895665927268395165598523606142401487843989636193990294965734054747386821569611775493806567986243952456402210818991734330297092317715852619725600228097
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.06077216412291136, 0.06733207965827584, -0.020234076695230606], [-0.05829310534765133, 0.1287768446685633, -0.46140780828602884], [0.07268203350557002, -0.06485404932473962, 0.02730718465077959], [-0.10859110473435205, 0.13744198041258043, 0.025823143243312172], [-0.02128205881179977, -0.2152790780587814, 0.15894772529931034], [0.243702636200764, 0.037582860134293614, -0.009607188363033202], [0.23441992120159494, 0.17198990901989114, 0.1872787236861494], [-0.02951010682319485, -0.13386403165542232, 0.22947877293951785], [0.074162989587866, -0.2089346210645565, 0.2096750991057045], [-0.06401586931982906, 0.10441974510255173, 0.02786922805284539], [0.03425687959947058, 0.18047198213706891, 0.13554604809472445], [-0.05586906820461549, -0.059756063699780516, -0.18114972523306408], [0.2123187085567752, -0.1726069740541811, -0.13312715316030768], [-0.15711967013522624, 0.08979119002298376, -0.1516478459436598], [0.03685318073124571, 0.16161807423520025, -0.12628184504658407], [-0.12458388776056281, -0.11620003082800952, 0.013623767515399116], [0.19554688092477332, -0.09089676487608665, 0.1602749293438957], [-0.15491983328798242, -0.03928904495410543, 0.1492829441997434], [0.15941309517933736, 0.08738515061011472, -0.0510497902868107], [0.14821593591128362, -0.030184764594018566, -0.1751071158847794], [-0.06602904399420015, -0.12171402113025247, -0.1274357566607064], [0.01464912391404431, -0.09957115659561816, -0.7698246257370933], [0.1534908135127392, 0.05480977322908435, 0.38284000279505614], [-0.04720084713542689, -0.08629500238286908, 0.14286701050571324], [-0.23764562866834582, -0.2640117891418332, 0.4589899417933359], [-0.18822797539723216, 0.13264995620045678, -0.46246658904069804], [0.0013719412595714063, 0.252940613984947, 0.10155913444775574], [-0.20702274789998137, 0.09624671872338085, 0.2579768931064771]]
| null |
[]
| null | null | null | -84.838443 | null | 0.776376 | 0.283406 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:54:39 |
3109327664104566331663806374940566126387571113726435824205033796086388420670498158186612149599620934345561490298058620100273803854973269368677439699716573
|
PO_3109327664104566331663806
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
11849043657985111217573563868200334401903214526201394617007386237987811029335572064206841907079861627560254906395340410762313762833370883282154526081861734
|
CO_1184904365798511121757356
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu20Zn12
|
Cu5Zn3
|
A5B3
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.625,
0.375
] | 2 | 32 |
[
[
7.27757548551,
0,
0
],
[
0,
3.63879038864,
0
],
[
0,
0,
25.731432712260002
]
] |
[
[
1.8445311018200001,
3.62005752284,
8.336760293400001
],
[
1.82961889396,
1.82994169193,
6.507040855810001
],
[
0.01738875622,
0.00920238803,
10.15575860497
],
[
1.82928022068,
3.61798844077,
11.94074141898
],
[
0.02380238146,
3.62637060445,
13.747330529900001
],
[
1.81901947865,
1.81727848632,
13.75516764127
],
[
7.24978840124,
0.019992307060000002,
17.41629988285
],
[
1.8405199401599999,
3.63211746667,
19.26299002683
],
[
3.64436262245,
0.023860590929999998,
6.50694031218
],
[
5.48649126069,
3.62640764684,
8.343269170500001
],
[
3.66420146818,
1.84528782493,
8.34043807355
],
[
5.4408179938200005,
1.84035060352,
6.4719881713300005
],
[
3.6154907253300004,
3.63283185562,
10.14821254095
],
[
5.43990780938,
3.61987231089,
11.98194843197
],
[
3.62090949781,
1.8006887873700002,
11.96319969086
],
[
5.46266242038,
1.80088987463,
10.12641044855
],
[
5.45381987271,
3.6301912623900003,
15.61556876132
],
[
5.43741009394,
1.81389175352,
13.783071144480001
],
[
3.6127390049300003,
0.02935873996,
17.406748238
],
[
3.61378148362,
1.8322277365700002,
19.253771763489997
],
[
7.25399006662,
0.022669942680000003,
6.50079127544
],
[
7.25846161227,
1.83494241458,
8.2967015945
],
[
7.25367256042,
1.8052397095700001,
11.98585905
],
[
1.84241968559,
1.82270255057,
10.136390726770001
],
[
1.80784855218,
3.6355518254,
15.58661748765
],
[
0.00293164058,
1.8429488625900001,
15.61182747993
],
[
7.25981101362,
1.8211097278,
19.24537901627
],
[
1.80716062208,
1.7904703795,
17.395429141970002
],
[
3.6668208943300002,
3.61579764799,
13.79906816519
],
[
3.66401096446,
1.8356091775999999,
15.60879000395
],
[
5.4600006600699995,
3.62700032508,
19.21853915883
],
[
5.43916166981,
1.83948804501,
17.42840216084
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5969343200046473668958304615519519230505365854099956213219018157478396195067656193807384409585640602382921877697534199861437069372217762480777278174777544
| 1 |
VASP
|
DFT-PBE
| null |
[[0.0746129328420358, 0.19984165356343164, -0.38245587981121065], [0.15083074899408744, -0.012923912922341888, 0.12307516375172381], [-0.2139117647869672, -0.07300290732340083, -0.1394911505472851], [-0.005825093923697485, 0.09591401782572617, 0.16375877568332461], [-0.2533766732758453, 0.07505207745810549, 0.2556248468841084], [0.05586084067082496, -0.07566605716722402, 0.003908078550503256], [0.2431066542218122, -0.09544504839966578, 0.047577771027205694], [-0.0718947613659884, 0.011799826118210292, -0.051329012214826907], [0.01548576125636915, -0.02365981607726386, 0.22446563375677359], [-0.46565784370970115, 0.1469170140141032, -0.15749813668959078], [0.04591683764324181, -0.18589392690503026, -0.45497181997838426], [-0.16667080842431142, -0.036908202363469894, 0.1860430509549837], [0.43552552964359725, 0.031234803594035368, -0.023602223340730127], [-0.010438169275877053, 0.04451198624850827, -0.2962436669871088], [0.2621297407872487, 0.004685066272846732, -0.1273560524271106], [-0.18718873503531544, 0.06766220945162099, 0.20883691910079394], [0.18147471281779015, 0.14958890561257884, -0.1666306991970826], [0.24380496615228373, -0.07299108024357694, -0.002378785707187903], [0.01288894590373212, -0.15872866721213738, 0.4110979818195042], [0.006955865599033887, -0.04163800585130265, 0.005306759294893895], [0.1436491404366758, -0.02909615902935865, -0.6727273857081162], [0.02705573064930642, -0.09890575480030879, 0.19491901725238325], [-0.11401767749007058, 0.019778991232441742, -0.08721494350482306], [0.13994366490576443, -0.09328069279189363, 0.006048779998627606], [-0.0940931617537088, 0.041205031885575845, -0.21223900432317938], [-0.4636467259187777, -0.16535286035524038, -0.5387018887020546], [0.5133837103451364, -0.00364016948144902, 0.6324217261100179], [0.21914396205688438, 0.2467298544148183, 0.9378894869180383], [-0.06881972061177662, 0.15525664795253238, -0.6771445429119087], [0.07739178237978837, -0.1420797383661316, -0.02053798122461843], [-0.5350565770119865, 0.1305210818321563, 0.7602673167976653], [-0.19856587160503708, -0.11148668240775782, -0.15071864884619143]]
| null |
[]
| null | null | null | -84.816822 | null | 0.994252 | 0.368838 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:53 |
1528054657304071663282772228828619918031478055059444705541697603598981306202163577431565245094551241281372577232730359875714817977402768878796403161107308
|
PO_1528054657304071663282772
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
11853214409527576619018933970924162156390598750380893807658673378783017649623522919287120500463833138040312848582564906709571854137385805110156325799194857
|
CO_1185321440952757661901893
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu96
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 96 |
[
[
10.2637583389,
0,
0
],
[
5.13187916945,
8.88867602909,
0
],
[
0,
0,
18.472727678570003
]
] |
[
[
5.26504126973,
8.85921145373,
3.87171822873
],
[
1.3118615336200001,
0.78633056315,
6.02584962617
],
[
5.228099423360001,
7.3841887757,
5.9577815886600005
],
[
8.96568186613,
0.7748421304800001,
5.946229654750001
],
[
12.84029998482,
7.41464820382,
6.10707829567
],
[
3.85496977668,
2.20642996035,
3.9281496640099998
],
[
7.78380737079,
8.754138068609999,
4.02561877564
],
[
1.28675208497,
2.20723960116,
3.8259020840700004
],
[
10.249068385380001,
2.79731958209,
5.97940905265
],
[
6.45329763969,
6.57536819005,
3.71507125319
],
[
5.0318911753,
4.55439889289,
3.9085489479300004
],
[
14.00409250207,
6.64331980862,
3.80653949764
],
[
12.70326960067,
4.5022908337,
3.97428860664
],
[
3.77486825419,
5.16811191864,
6.06895109282
],
[
2.6315390115299997,
2.94417149136,
6.048011558930001
],
[
11.56503104075,
5.10320835959,
5.94907133524
],
[
7.6163387255999995,
7.33124990862,
6.0118211439
],
[
8.88733191951,
2.2337619523999996,
3.82734144551
],
[
12.88279818969,
8.820311652460001,
3.93412936411
],
[
6.364141898730001,
2.2840178920899996,
4.0344507397700005
],
[
10.321772013410001,
8.85723233175,
3.81784801013
],
[
6.42999797638,
0.6084582981400001,
5.94698108609
],
[
10.21217945671,
7.30403962728,
6.0466092398799995
],
[
3.8811587464099997,
0.61774006272,
5.94522951022
],
[
7.585937506950001,
4.4572314121500005,
4.04572750164
],
[
8.87359977636,
5.14108155748,
5.91681799709
],
[
7.61270857138,
2.9615179134200003,
6.0957486161
],
[
6.2932374725,
5.15453852859,
6.01802839011
],
[
5.14209228555,
2.91275954464,
6.08106924612
],
[
11.52953913936,
6.65615764264,
4.01017209901
],
[
10.00265182356,
4.30843213152,
4.00072099779
],
[
8.95355842106,
6.6616504998999995,
3.7565005205200004
],
[
10.28515825678,
5.9287297713600005,
8.13373095381
],
[
11.47116033272,
6.64283825755,
10.38163251565
],
[
10.30735194016,
4.450611407879999,
10.26027106247
],
[
8.94518154915,
6.76841195965,
10.30404987568
],
[
7.73544059299,
4.54327030058,
10.369731324920002
],
[
14.29821966221,
8.200370213420001,
8.035108236320001
],
[
12.82530840041,
6.035052014200001,
8.24962071681
],
[
11.64169820451,
8.11192886141,
8.22543203614
],
[
10.21544977057,
8.79972137539,
10.20678185131
],
[
11.51754798854,
3.70247154882,
8.2259506296
],
[
10.19618772777,
1.47739868276,
8.08785130791
],
[
9.027510906809999,
3.74172060691,
8.0938680504
],
[
7.73184748116,
1.44780181315,
8.10734089682
],
[
8.88988784442,
2.34120075871,
10.330339389039999
],
[
7.760110824730001,
0.16163182288,
10.375128930319999
],
[
6.3862509137900005,
2.22016739527,
10.27625749964
],
[
2.62648007941,
4.385358592009999,
10.35603093239
],
[
8.91830994109,
8.20249750496,
8.1826110333
],
[
7.790178661870001,
5.936148832900001,
8.11033074687
],
[
6.3719684265600005,
8.2062123275,
8.268581128720001
],
[
5.059699426650001,
5.86259852167,
8.0260804767
],
[
6.30321245895,
6.6476590600200005,
10.245872156299999
],
[
5.1015097014199995,
4.51967958992,
10.35803122145
],
[
14.091808881590001,
6.70169861526,
10.240971977280001
],
[
2.52972006496,
1.53838104024,
8.1635077436
],
[
3.90028849496,
2.33092943314,
10.25747171614
],
[
2.52221104333,
0.12209171744000001,
10.31775026821
],
[
11.54058835512,
2.2182094403700003,
10.3757321921
],
[
10.263107451189999,
0.00424929131,
10.21058134217
],
[
6.31805058203,
3.74460991333,
8.36859028995
],
[
5.18918903855,
1.39007918599,
8.21236136424
],
[
3.88229118519,
3.67924067852,
8.1635606613
],
[
5.17156215268,
2.9493680095,
12.29408877719
],
[
6.51708992704,
3.66977899376,
14.59462228345
],
[
5.1437009836300005,
1.4994706554300001,
14.672792309890001
],
[
3.87931191868,
3.72252735712,
14.62741009037
],
[
2.4978689013300004,
1.53928064114,
14.64109989936
],
[
9.08212197321,
5.23530152233,
12.528011470040001
],
[
7.74262152488,
3.09635221302,
12.46573262891
],
[
6.45374214837,
5.1508501649000005,
12.555999641569999
],
[
5.16330169971,
5.80262160049,
14.71207841037
],
[
6.396220608469999,
0.75044177901,
12.50001800674
],
[
10.30425096294,
7.4888599863,
12.44504180821
],
[
3.97995080054,
0.7976284921000001,
12.47822120611
],
[
7.67048940801,
7.398132589649999,
12.426737575779999
],
[
8.96172891394,
8.121512256880001,
14.49624827915
],
[
7.84683764326,
5.90545127513,
14.55033016855
],
[
6.42865915857,
7.93587167351,
14.44925736155
],
[
7.67561184137,
1.3632393285500002,
14.439568130680001
],
[
3.91413176528,
5.25367983954,
12.53101190363
],
[
2.51333145327,
2.8745000475399998,
12.4019509251
],
[
11.707977623760002,
5.18515141804,
12.44153865647
],
[
10.33354090989,
2.94472183544,
12.479321894269999
],
[
11.506948573230002,
3.80438045548,
14.78244836783
],
[
10.25737117251,
1.44416107539,
14.662187602809999
],
[
8.98706061693,
3.6600791793500003,
14.5526320885
],
[
12.77892074459,
7.38517833669,
12.400051179670001
],
[
14.24642910922,
8.14300213485,
14.49865074273
],
[
12.89258796419,
6.023092614,
14.679290603450001
],
[
11.444468644839999,
8.23175040952,
14.560527409339999
],
[
10.31815244273,
6.04067187394,
14.47326083027
],
[
1.3277580107,
0.81197977234,
12.46812980072
],
[
5.06985962505,
7.45564883778,
12.327368718719999
],
[
8.99090244195,
0.8120221065,
12.40665001686
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3619712043033290649944347281174982231576445926552015020113269810640609088826372777365156356167483742789358223507695303308547106288445997103783502249394329
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.44456964616284084, -0.038950173406107846, 0.17962711726095354], [0.16508597972790998, -0.5354658968180656, 0.014260887163303527], [-0.699511607742335, 0.17592781238038505, -0.18945799169891686], [0.009896180487425679, -0.4668045562317567, -0.028596850572445667], [0.1524279189911747, -0.32599957138229585, -0.24132282205185226], [-0.1372419484972981, 0.06739018661567148, 0.12909566160294644], [-0.394765813024434, 0.5468168081238298, -0.5763176589715103], [0.010231966710251814, 0.009962000757749945, 0.38828200217663195], [0.08210770190434959, 1.0420150976875784, 0.08367299020799852], [-0.3792538265041075, 0.4881946014245572, 0.4381645111069107], [-0.06927480607456547, -0.5715893981462633, 0.1490057791551748], [0.5013704825692341, 0.16984303692142388, 0.4193697386041615], [0.3701845131626304, -0.627109824606505, -0.4129188378915216], [0.07781498614913891, 0.10910686825884611, -0.2550967420589286], [-0.3153937661054366, -0.1480477856894396, -0.07777282003846243], [-0.6889855066990717, 0.10824811941945921, 0.9160916645817444], [0.4539305227330199, 0.08803409733784302, 0.21521891421793812], [-0.01513403418682386, -0.5942948203038254, 0.2628527353190918], [-0.07609800269122703, 0.2697690059117588, -0.13345214074503375], [0.005577753689119581, -0.31738380084102186, -0.29174886243316817], [-0.10078883159661707, 0.04692111098654876, 0.2597087889693844], [-0.243248064958837, 0.39556388380211566, 0.44370884044000625], [0.014775108025211849, 0.13269983562406187, -0.0017570926851407402], [0.10698210765744091, 0.453727919713428, 0.6320134347456627], [-0.21967206688206423, -0.29477556642636055, -0.7174244914669113], [0.431712581952547, 0.2805697008952812, 0.9595294434497261], [0.27493795401566123, -0.1158961262986217, 0.132087912798391], [0.308049663755662, -0.09235869478649202, 0.225512073210757], [-0.23681978996412106, -0.038874068718545415, 0.17126999981321947], [-0.29706179237840497, 0.08974593858713584, -0.1681959875007315], [1.1778084860168807, 0.5267097439814906, -0.43448268973564713], [0.30594495776787123, -0.33177787120755964, 0.4244075603882773], [0.018843109263768594, 0.09172003247600188, 0.09201313836728962], [0.42602889876587424, 0.0688068650902289, -0.35691452960022424], [-0.26102468015500774, 0.08619112976876359, 0.3796868004698343], [-0.2516396352043189, -0.5593946504061075, 0.02609773718357122], [-0.12866217341635772, 0.03954975493109295, -0.15709395909213084], [-1.1903343919921054, -0.4706714971133073, 0.2568898302044029], [-0.018899159337716603, -0.8408534391716281, -0.2631787513455417], [-0.3167199417082982, 0.34319665966709584, -0.07700508829163331], [0.4002355803325528, 0.7470436131128309, 0.6085428519455811], [0.3583137245654767, 0.04682083791847664, -0.3735567735750252], [0.4738267563219768, 0.500081845089292, 0.43777473169358416], [-0.3853108340365256, -0.15637764943149252, 0.20895261879472332], [-0.2623770810218266, 0.2125537074906673, 0.21421361243290735], [0.5639974413410489, -0.1177257241252915, -0.2649918941046304], [-0.39728960901468, -0.806706602836606, -0.3995259555431193], [0.22820761896888045, -0.04738905197088534, 0.23623203551895985], [-0.3604030039274103, 0.5907904051299202, -0.18989507943153894], [0.08793485271149472, -0.23087282569615128, -0.3649245479661702], [-0.6028478558999465, -0.054999006506266615, 0.204972035102691], [0.9085264472613491, -0.4103035105878558, -0.734517707137606], [0.3980018049084231, 0.5524454696782783, 0.6753864217850442], [0.6646623457099461, 0.13229668646832574, 0.08166392930052271], [0.17031612011437952, 0.04900679080244892, 0.03889875131991702], [-0.28060158258871953, 0.11564004430939136, 0.16308874590025804], [0.18019790241767178, -0.156734004488795, 0.012773760430664657], [-0.1999028458459987, -0.8545286287732181, 0.023789913955326664], [0.3351485889573687, -0.4358345763816041, 0.1504317136052466], [-0.31974870258493826, 0.17042976292486126, -0.5547635773237611], [-0.22860973968289278, 0.4565196247727283, 0.6072835250547677], [0.8046404634134583, -0.1315721492738969, -0.77401655420337], [-0.17615098423445327, 0.30965660394912553, -0.5099605420674127], [-0.45703384563463667, 0.09317990550295961, -0.0019591814838707112], [-0.12604376078752055, 0.3443325735510514, 0.8736453035355218], [-0.41411594405804414, -0.12708917179978016, -0.08357271713992641], [-0.28458370894333757, 0.24155473566057292, -0.3564928684934594], [-0.2183356068619645, -0.24680390221893309, -0.37792662245952213], [0.2700240594592653, -0.15156711326834016, -0.3190118240898236], [0.05561298621538515, -0.1142778732461962, -0.7502425810947625], [-0.01948485689943018, -0.6724373651419998, -0.19583381616571816], [-0.22070102282674278, 0.5456906644362507, -0.3126838221631798], [0.13361206343308726, 0.32756588812766857, -0.3467818075163207], [0.3380338822135363, 0.22456693526656957, -0.6586305349997613], [-0.3397395528124862, -0.34918064783712305, -0.3216857725717469], [-0.8195492688627664, -0.15059883538536678, -0.17261468736710975], [0.15643215684285483, 0.10759403048311182, -0.4498645783779108], [-0.17072492569959666, 0.4866647943603799, 0.07309906662457767], [-0.49696360978267984, -0.1792738475288225, 0.13211773760838166], [-0.007066937305206085, 0.695231747508672, 0.16394080986844015], [0.38740062761932104, 0.5716994414107117, 0.4558969033089573], [-0.03042387729480594, -0.33355193318114335, -0.09280709537807608], [0.8748655496408304, 0.689936815293602, 0.506626848219661], [-0.5963527321931824, -0.2567309359580732, 0.2922517704361145], [-0.366860589511255, 0.4475876084013808, 0.10453184525044774], [0.22939084117213152, -0.1765798444332848, -0.6416998131214299], [0.10521575899678581, 0.14437676295627608, -0.4082995918889991], [0.3276347937231643, -0.01250585136161042, 0.04110681570095136], [0.4331955949182906, 0.4396485525143781, 0.23858459596219042], [-0.5005137906132949, -0.1693797239248445, -0.11826668447201906], [-0.158742036954547, -0.18437800380412456, -0.3751858252655508], [0.5761078568598518, -0.4247906549303991, 0.049156943294126156], [0.31815770323819387, -0.4957279370515142, 0.34055562132033473], [-0.2384529554215419, -0.8929702377468985, 0.1756537326609879], [0.31143683657305216, -0.035332115421720885, 0.13843185557175394], [0.17919002952833146, -0.1271601342787235, 0.08427205751212173]]
| null |
[]
| null | null | null | -339.679979 | null | 1.361408 | 0.614105 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:06:12 |
4559423066233583830908537432924780139816137068866677669320471015827936874553586307455884584360254524625348913609768551900219482249967687980638453764686865
|
PO_4559423066233583830908537
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
11857421562857198301255221971168601025706278334587050996169991355127126483549215949493800965131753530573275075419431822579170697165905195718885934990972649
|
CO_1185742156285719830125522
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu26Zn2
|
Cu13Zn
|
A13B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.9285714285714286,
0.07142857142857142
] | 2 | 28 |
[
[
5.13187916945,
0,
0
],
[
0,
3.62878365157,
0
],
[
0,
0,
24.675925684520003
]
] |
[
[
2.56594223061,
0,
3.99866249926
],
[
1.2829684694199999,
1.8143891799,
5.28163096868
],
[
3.8489107000300002,
1.8143891799,
5.28163096868
],
[
2.56594223061,
0,
6.5645994381
],
[
0,
0,
6.5645994381
],
[
3.8489107000300002,
1.8143891799,
7.84756790752
],
[
1.2829684694199999,
1.8143891799,
7.84756790752
],
[
0,
0,
9.13054166871
],
[
2.56594223061,
0,
9.13054166871
],
[
3.8489107000300002,
1.8143891799,
10.41351013813
],
[
2.56594223061,
0,
11.69647860755
],
[
0,
0,
11.69647860755
],
[
3.8489107000300002,
1.8143891799,
12.979452368739999
],
[
1.2829684694199999,
1.8143891799,
12.979452368739999
],
[
0,
0,
14.262420838159999
],
[
2.56594223061,
0,
14.262420838159999
],
[
1.2829684694199999,
1.8143891799,
15.545389307579999
],
[
3.8489107000300002,
1.8143891799,
15.545389307579999
],
[
2.56594223061,
0,
16.828357777
],
[
0,
0,
16.828357777
],
[
3.8489107000300002,
1.8143891799,
18.11133153819
],
[
1.2829684694199999,
1.8143891799,
18.11133153819
],
[
0,
0,
19.39430000761
],
[
2.56594223061,
0,
19.39430000761
],
[
1.2829684694199999,
1.8143891799,
20.67726847703
],
[
3.8489107000300002,
1.8143891799,
20.67726847703
],
[
0,
0,
3.99866249926
],
[
1.2829684694199999,
1.8143891799,
10.41351013813
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10156192559985993811421149126219235244429303907930885130301481397982192054184609914689761489278543098323430667410803313851078113949837223884747551154845629
| 2 |
VASP
|
DFT-PBE
| null |
[[0.004275746466767707, 0.0, 0.3466506811965341], [0.13347579490468153, 0.0, -0.32143586123285944], [-0.13106975549181252, -0.0, -0.29796373577019214], [-0.013710156620199714, 0.0, 0.063937707748819], [0.013100804898838348, -0.0, 0.24597960617729403], [0.024168894730553097, -0.0, -0.12123682417040153], [-0.025883821305017356, -0.0, -0.18637369496919073], [-0.12880409837424442, -0.0, -0.0328000918976843], [0.12543389484529727, 0.0, -0.09639070056471519], [-4.062344809075753E-4, -0.0, -0.06788178175965583], [0.12370508430756148, -0.0, 0.1571849761846886], [-0.1266901364109393, -0.0, 0.17171274397532255], [-0.0013919958731858308, -0.0, 0.03955489713971204], [0.0015169515426295534, 0.0, 0.11610181464338501], [0.014622898650086985, 0.0, 0.04095717743013603], [-0.01501422072599922, -0.0, 0.03096020965377632], [-0.006748120370822925, 0.0, -0.0010721504970788538], [0.0069589509242053375, 0.0, -0.023888130139951152], [0.00575310300303032, 0.0, 0.008146801115213565], [-0.00580195398491161, 0.0, 0.010274132820928298], [-4.931378065700819E-4, 0.0, 0.039664940404160416], [2.288282835492038E-4, -0.0, 0.03114481494320141], [4.3605929089825804E-4, -0.0, 0.3672976772438771], [-1.9488970666325448E-4, 0.0, 0.36636488060037536], [-4.7822540157474057E-4, 0.0, -0.3829346194336473], [3.728101248835343E-4, 0.0, -0.38877256887889244], [-0.0024368926645835435, -0.0, -0.0596377929015416], [0.005072788802725608, 0.0, -0.055544080619889434]]
| null |
[]
| null | null | null | -96.312504 | null | 0.388773 | 0.15696 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:54:05 |
2004102844978466486548272268798737607765792817451324593033233177922236591131077483548864399409419871366439405525699505950866021635162434088693164698528847
|
PO_2004102844978466486548272
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
11867143552053051310869616783142154436500921558486690993620043976547442707313497317386844920903453646222638208361939034671573141345174248057670885268415291
|
CO_1186714355205305131086961
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu16Zn8
|
Cu2Zn
|
A2B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6666666666666666,
0.3333333333333333
] | 2 | 24 |
[
[
3.57110335857,
0,
0
],
[
0,
3.57110335857,
0
],
[
0,
0,
27.44676524953
]
] |
[
[
1.82134256568,
3.5139522425700003,
5.19853959614
],
[
3.5586624073,
1.8779274622900002,
5.03467993809
],
[
1.8121401776500001,
1.82007783265,
3.32342206372
],
[
0.0031221443,
0.01608168903,
6.97506086992
],
[
3.3233321036300003,
1.8027419941300002,
9.01047140741
],
[
3.4988283639100004,
3.50650143041,
10.78459021761
],
[
1.85523106076,
3.4246218732,
12.78911798538
],
[
1.77526183252,
1.75597862264,
10.915048223420001
],
[
0.17925870875,
3.43342208671,
14.510038631770001
],
[
1.94712793858,
0.04812864815,
16.68381837122
],
[
0.0526001938,
0.20037816282,
18.47062155411
],
[
0.15012222313,
1.8698522212700002,
20.44355745498
],
[
1.89406736079,
1.895512014,
18.646858662190002
],
[
3.45698104675,
3.5179210700700003,
22.42670118018
],
[
1.64533829548,
3.51114760447,
24.1711119936
],
[
1.73140893453,
1.79059738198,
22.544257850730002
],
[
3.49720908229,
0.06058018296,
3.2133320806400003
],
[
1.60346981124,
0.06621062624,
9.16829844766
],
[
1.54701191711,
1.91063060089,
7.03960988038
],
[
3.55709075161,
1.66327210401,
12.701750862679999
],
[
0.11212202276000001,
1.70000757135,
16.4850806571
],
[
2.10769082392,
1.64142767745,
14.580218085510001
],
[
1.95571118952,
0.026940401069999998,
20.46405248019
],
[
3.34075261047,
1.6059992773,
24.36204963874
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3912969086718362949068455176473636921184066752117367306972033746535569381821656145786467442628986087331581319460624618773926161412749501830144032018294895
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.4055248561181418, 1.0371613669720259, -0.4402579042357395], [0.13186474094432277, -0.7419363715123574, 0.4676026270094384], [-0.505701764889088, -0.042407794481579414, -0.2957757260027722], [-1.158748375549387, 0.7495967196922056, 0.4469787709008813], [0.6438425714530018, 0.023115770405364854, -0.7260834565605857], [-0.0703017051357964, 0.19469584539831503, 1.0315033948284484], [-0.21681711265674922, 0.29521676792587787, -0.6260027070908164], [-0.5350786885090486, -0.08013875022410263, 0.2243967281612779], [0.30223691113265033, 0.060853925239954774, 1.0434801129231552], [-0.4400146777680569, -0.6176805566616921, -0.4669608793737768], [0.593567712005087, -0.762332427779089, 0.3807697496050132], [-0.13469398412654235, -0.25686669026561704, 0.357319735639408], [-0.17791579023252266, 0.1059310402157003, -0.6136356953619212], [0.5211767275073571, 0.18139295170074674, -0.25573386170683304], [-0.35668570131667504, -0.2373720631698106, 0.7714583054153762], [-0.4443197348239533, -0.4263477157002575, -1.1311923080014437], [0.5173437252026925, -0.03969785053932255, -0.17991405250189837], [0.21801781836930514, -0.3499257538660282, -1.295856112401727], [1.3222500408017572, -1.0151655696038973, 0.2512657966377116], [1.018830421686718, -0.040615734777828906, -0.8888852672198988], [0.5792446041174926, 0.8112785405198327, 0.6433165235112697], [-1.6333531480354309, 0.13403680986502353, 0.7982533260876951], [-0.5174738230807552, 0.38980255326529484, 0.1594907425294855], [0.7482546032426249, 0.6274044731603784, 0.34446061454566657]]
| null |
[]
| null | null | null | -66.592626 | null | 1.822914 | 1.000806 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:37:27 |
4010070172773050060473240780570454798239302084596187881689445336321825383360269147146272885111727302717841234963696824211540559656156936130648992077512116
|
PO_4010070172773050060473240
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
11870462218481333793058647496215533154497819322027316391017819851390071481628062231597703855397179839056397290073964481152184824092933588418688000381205121
|
CO_1187046221848133379305864
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu14Zn16
|
Cu7Zn8
|
A8B7
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.4666666666666667,
0.5333333333333333
] | 2 | 30 |
[
[
7.88264705085,
0,
0
],
[
0,
7.88264705085,
0
],
[
0,
0,
7.88264705085
]
] |
[
[
5.97711242447,
6.005629773,
5.724128776080001
],
[
7.837762257710001,
5.09254015127,
4.91217017082
],
[
1.84321874286,
4.18326060394,
3.58060208572
],
[
3.14614247695,
5.6892401364700005,
5.19523753166
],
[
1.53453921522,
6.60361036654,
6.945448125
],
[
6.9204498035199995,
4.31696775653,
2.28125029638
],
[
5.4405004876200005,
3.65722162355,
5.16833946475
],
[
5.81107784895,
0.8021000377499999,
6.1226308077
],
[
6.87542742436,
3.2305620837599998,
7.216450250239999
],
[
3.8858895887900005,
7.440022240969999,
6.75000189182
],
[
2.43675954137,
1.30633163397,
6.83736901452
],
[
0.8494878381,
1.7803101811000002,
2.25794004953
],
[
4.60934863257,
0.79969757417,
3.45192211463
],
[
6.1861320477,
1.74343183597,
1.51863744637
],
[
4.54694808073,
3.7440119433200003,
2.75493779616
],
[
2.8217622677200005,
0.10133739550000001,
1.23246910831
],
[
0.28299856783,
0.71178010739,
7.63191769648
],
[
7.219291930730001,
5.82949850032,
0.027178530720000003
],
[
2.3351522656,
7.277448483030001,
3.75013981298
],
[
1.16862919503,
4.47072013388,
1.15183840882
],
[
3.6558404715800004,
5.04300918407,
7.740298437850001
],
[
5.270550002299999,
7.412261615549999,
1.2829578858800001
],
[
6.54222054277,
2.2164684480399997,
3.78130833828
],
[
5.973588105649999,
6.25749156615,
3.37626038717
],
[
4.69912880239,
2.38741907789,
7.49170166679
],
[
0.25490985267,
7.04156254351,
2.65553189671
],
[
0.00419108184,
0.19392220342,
4.99779100942
],
[
3.0617916631499997,
2.01310043517,
3.9881424605
],
[
1.87494819578,
3.67999210986,
6.07852919652
],
[
2.77784057672,
2.92824855543,
1.2520804079299999
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9369176042428553831295389767958874538056549150514364333145715691696501942128857411164011132101759236251414724561975063498717316746374835087572412664429722
| 1 |
VASP
|
DFT-PBE
| null |
[[-1.6115470981653466, 0.9261143434011996, 1.36669312145477], [1.054582141331756, -0.5003919202690226, -0.3011395638133379], [0.12016878744021796, -0.005786013138192453, -0.28256796316465693], [0.7234665865943343, -0.9527725813242508, 0.32359096086511724], [0.16384876433415857, -0.28642873339586467, -0.21671066893833418], [0.2826888050672054, -0.36618490329870745, -0.04910706387052105], [-0.5972346209713553, 0.6574694242935724, 0.7621822752874119], [0.5571073960123393, 0.22052773039627968, -0.4747096735418733], [0.7656244697370261, 0.2055978418916334, 0.02338882168303817], [0.7535886162432, -1.0248961709737885, 0.32074269151100704], [-0.2564090336985186, 0.934823187918479, -0.2879739670858991], [-0.35648978316828794, -0.05763695952785631, 0.1419748373103023], [2.652303383182973, -3.00635421680323, -1.0520022952675618], [0.5397524419229334, 0.48383246585298895, -0.7232984363724901], [0.18192671295540758, 0.43728673609563323, 0.08520896792251868], [-0.5259327562591471, 0.13556970225437223, -0.07187007876461679], [-1.0683113241238462, 0.32934457808900947, 0.6241175734110604], [-0.3047977310249538, -0.032072983598945934, 0.022998013827987846], [0.5817468028315385, 0.694536520903372, -0.004727746604385123], [-0.9776264182428658, 1.222674256218382, -0.48669564761209444], [0.18469373541333625, 0.2103970651958238, -0.10263077072397268], [0.06856878083116535, -0.44270456709669936, -0.7521194872407279], [1.331614002697108, -0.36772962276788007, 0.39461360364930914], [-0.977895355753644, -0.1475597900914886, 0.3330850206385306], [-0.9725705987285832, 0.12803688084827722, 0.06502117110485983], [-0.09573506896578206, -0.04514910589641268, -1.1427324525843903], [0.2763356063183281, -0.17002712798998706, 0.178525141953884], [-3.264473034867594, 2.2736527377498845, 1.593057772854571], [-0.25934266371570563, -0.16638798695026186, 0.06516309606274652], [1.0303474263308785, -1.2877843875323518, -0.3520757112896669]]
| null |
[]
| null | null | null | -61.651023 | null | 4.285337 | 1.13769 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:55:33 |
291262853241021127304561083295539470646331489869326910784575920161885038697529588785635106037382879154918795175096903727106390824580097947982268912889361
|
PO_2912628532410211273045610
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
11878199946310391288456836343621710059050915813612366075101488263895629748241932438534552510063020876795022583167876578783623193421494305447778605572838737
|
CO_1187819994631039128845683
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu10Zn20
|
CuZn2
|
A2B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.3333333333333333,
0.6666666666666666
] | 2 | 30 |
[
[
8.01430099668,
0,
0
],
[
0,
8.01430099668,
0
],
[
0,
0,
8.01430099668
]
] |
[
[
7.58583167155,
6.95371916151,
5.65329843463
],
[
3.52121784278,
3.26064050444,
1.61583138596
],
[
1.49533778306,
5.27696891931,
4.83159238903
],
[
4.28087259336,
6.02659047397,
2.33566027552
],
[
1.12237912523,
5.11027816431,
7.553721211190001
],
[
0.71312950874,
6.95706885192,
3.33084112526
],
[
1.82449116883,
6.81514887229,
6.3839913280000005
],
[
6.0642625846,
2.07804103661,
1.59416158781
],
[
3.74380027252,
0.0056621939,
5.03899802241
],
[
5.41831738778,
3.84667228132,
3.48526026563
],
[
1.75330098702,
7.22774817919,
1.2593407163700001
],
[
0.79314107114,
1.08617812666,
7.00655219319
],
[
6.03345919143,
5.441680552329999,
7.01751144886
],
[
1.59145749334,
0.91308962173,
4.52174867199
],
[
1.4510615434699998,
2.72427198901,
0.54500997584
],
[
1.41477058481,
3.9111577905400003,
2.83198067559
],
[
3.58045920793,
6.20336205082,
7.91342927694
],
[
5.54710848604,
7.658778721000001,
1.00044086912
],
[
7.38553817705,
4.05449067276,
4.4741386173
],
[
6.15951973637,
6.44851917138,
3.6897977596700002
],
[
6.9925977957,
4.44557893461,
1.6757606812099999
],
[
3.13468050313,
1.22303917417,
7.49657009519
],
[
3.93343085047,
5.4700391477600006,
5.233110729550001
],
[
6.68516183401,
3.04322813399,
7.49380249948
],
[
1.3930796195800002,
2.9985179692600004,
5.98382238883
],
[
7.11862129825,
0.8632993578,
3.17030999054
],
[
5.56036966166,
7.9782375841299995,
6.49073162067
],
[
4.80337137962,
2.31513879146,
5.43342009936
],
[
3.3719793452399998,
3.67681175609,
7.299689792340001
],
[
3.34989149726,
0.41663163564,
2.78836061548
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8580644206323793571404698966975813095806620015760980597347248069699842386460842219353131456345326848571541816624147532145593998825139538801678574639564246
| 1 |
VASP
|
DFT-PBE
| null |
[[0.19660566167944254, -0.007007801906086628, -0.17738305741958563], [0.9002485198263491, -0.06894776160639178, 0.9535824791817565], [-0.25307791095507653, -1.1308565217786175, -0.3804689304007968], [-0.6806186190549612, -0.6966247718235817, 0.027658911720324888], [-0.9633866141349005, -1.156218408908798, 0.941419613135039], [-0.41797568584752803, -0.13142508210739115, 0.20709473882064852], [1.1561032234357305, 2.8123181167707436, 0.038798992472706795], [-1.0872531637931013, 0.46846394695313487, -0.3333467590572419], [6.931697218524196E-4, -0.24001310151657174, 0.42928957325123496], [-1.8022880709147249, -0.09300507040991078, -0.7663294665387025], [-0.3188909821872752, -0.12406195358572586, -0.8709785541456654], [-2.1695888334837736, -2.524386315795521, 0.11431284026480597], [0.24249370295441752, 0.016537857139833582, 0.15726108087225102], [-0.7360696256988454, 0.17356702440336397, -0.04215891158441578], [-1.0038172294024426, 0.5059804725962422, 1.4262980042211493], [0.29919889428049595, 0.0541829379984181, -0.22335800202022307], [0.6148574841298153, -0.18170868330995843, 0.10725670159769995], [0.1634451009575605, 0.2936936457329054, 0.3798379814032353], [1.0285481675350614, 0.007392953331655961, 0.9551066298164528], [0.13476186128031425, -0.04466779516966649, 0.28070802630713454], [0.14494189168351335, 0.366871902370217, -0.2838226620677133], [1.4446181508683573, -1.1200594263411285, 0.12880512681596823], [0.2813960538203679, -0.2811410002728614, -0.3838967266662778], [0.37312894181791745, -0.19015064719990737, -0.532355889045244], [-0.2313428235639355, 1.6616810610970987, -1.5412088833483546], [0.5540524098717419, -0.482266663328478, 0.690789393482646], [0.4728276251872889, 0.3153788537004413, 0.43957964691888246], [0.10378416811723304, 0.2095326599269559, -0.1948660525036067], [1.1801214514537444, 1.1573661498725774, -0.6852836307141936], [0.37248153775277487, 0.4295729089461464, -0.8623406721073293]]
| null |
[]
| null | null | null | -50.911868 | null | 3.330572 | 1.127252 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:55:36 |
5713507149832828992483373313595333825529871312796260225787674096987672524148093681681453902702153425380635816089497281326209934433321104810784187322507598
|
PO_5713507149832828992483373
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
11879342361388504687084021901029632634854715849727366587114395007339064411801022491980864213164378057774952043434266355609327807075920175807864047617739394
|
CO_1187934236138850468708402
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu74Zn22
|
Cu37Zn11
|
A37B11
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.7708333333333334,
0.22916666666666666
] | 2 | 96 |
[
[
7.317549516090001,
0,
0
],
[
0,
7.317549516090001,
0
],
[
0,
0,
28.12059278248
]
] |
[
[
1.8293913478500001,
0,
5.82804855534
],
[
0,
1.8293913478500001,
5.82804855534
],
[
0,
3.65877740393,
3.99866249926
],
[
1.8293913478500001,
3.65877740393,
5.82804855534
],
[
0,
5.48815816824,
5.82804855534
],
[
1.8293913478500001,
5.48815816824,
3.99866249926
],
[
3.65877740393,
0,
3.99866249926
],
[
5.48815816824,
0,
5.82804855534
],
[
3.65877740393,
1.8293913478500001,
5.82804855534
],
[
5.48815816824,
1.8293913478500001,
3.99866249926
],
[
5.48815816824,
3.65877740393,
5.82804855534
],
[
3.65877740393,
5.48815816824,
5.82804855534
],
[
5.48815816824,
5.48815816824,
3.99866249926
],
[
0,
0,
7.65743990319
],
[
0,
1.8293913478500001,
9.486831251040002
],
[
1.8293913478500001,
1.8293913478500001,
7.65743990319
],
[
1.8293913478500001,
3.65877740393,
9.486831251040002
],
[
1.8293913478500001,
5.48815816824,
7.65743990319
],
[
3.65877740393,
1.8293913478500001,
9.486831251040002
],
[
5.48815816824,
1.8293913478500001,
7.65743990319
],
[
5.48815816824,
3.65877740393,
9.486831251040002
],
[
3.65877740393,
5.48815816824,
9.486831251040002
],
[
5.48815816824,
5.48815816824,
7.65743990319
],
[
0,
0,
11.31621201535
],
[
1.8293913478500001,
0,
13.14559807143
],
[
0,
3.65877740393,
11.31621201535
],
[
1.8293913478500001,
3.65877740393,
13.14559807143
],
[
0,
5.48815816824,
13.14559807143
],
[
1.8293913478500001,
5.48815816824,
11.31621201535
],
[
3.65877740393,
0,
11.31621201535
],
[
5.48815816824,
0,
13.14559807143
],
[
3.65877740393,
1.8293913478500001,
13.14559807143
],
[
5.48815816824,
1.8293913478500001,
11.31621201535
],
[
5.48815816824,
3.65877740393,
13.14559807143
],
[
3.65877740393,
5.48815816824,
13.14559807143
],
[
0,
0,
14.97498941928
],
[
0,
1.8293913478500001,
16.804380767130002
],
[
1.8293913478500001,
1.8293913478500001,
14.97498941928
],
[
0,
3.65877740393,
14.97498941928
],
[
0,
5.48815816824,
16.804380767130002
],
[
1.8293913478500001,
5.48815816824,
14.97498941928
],
[
5.48815816824,
0,
16.804380767130002
],
[
3.65877740393,
1.8293913478500001,
16.804380767130002
],
[
5.48815816824,
1.8293913478500001,
14.97498941928
],
[
3.65877740393,
3.65877740393,
14.97498941928
],
[
5.48815816824,
3.65877740393,
16.804380767130002
],
[
3.65877740393,
5.48815816824,
16.804380767130002
],
[
5.48815816824,
5.48815816824,
14.97498941928
],
[
0,
0,
18.633761531439998
],
[
1.8293913478500001,
0,
20.463147587519998
],
[
1.8293913478500001,
1.8293913478500001,
18.633761531439998
],
[
0,
3.65877740393,
18.633761531439998
],
[
1.8293913478500001,
3.65877740393,
20.463147587519998
],
[
0,
5.48815816824,
20.463147587519998
],
[
3.65877740393,
0,
18.633761531439998
],
[
5.48815816824,
0,
20.463147587519998
],
[
3.65877740393,
1.8293913478500001,
20.463147587519998
],
[
5.48815816824,
1.8293913478500001,
18.633761531439998
],
[
5.48815816824,
3.65877740393,
20.463147587519998
],
[
3.65877740393,
5.48815816824,
20.463147587519998
],
[
5.48815816824,
5.48815816824,
18.633761531439998
],
[
0,
0,
22.29253893537
],
[
1.8293913478500001,
0,
24.121930283220003
],
[
0,
1.8293913478500001,
24.121930283220003
],
[
1.8293913478500001,
1.8293913478500001,
22.29253893537
],
[
0,
3.65877740393,
22.29253893537
],
[
1.8293913478500001,
3.65877740393,
24.121930283220003
],
[
0,
5.48815816824,
24.121930283220003
],
[
1.8293913478500001,
5.48815816824,
22.29253893537
],
[
3.65877740393,
0,
22.29253893537
],
[
5.48815816824,
0,
24.121930283220003
],
[
5.48815816824,
1.8293913478500001,
22.29253893537
],
[
5.48815816824,
3.65877740393,
24.121930283220003
],
[
3.65877740393,
5.48815816824,
24.121930283220003
],
[
0,
0,
3.99866249926
],
[
1.8293913478500001,
1.8293913478500001,
3.99866249926
],
[
3.65877740393,
3.65877740393,
3.99866249926
],
[
1.8293913478500001,
0,
9.486831251040002
],
[
0,
3.65877740393,
7.65743990319
],
[
0,
5.48815816824,
9.486831251040002
],
[
3.65877740393,
0,
7.65743990319
],
[
5.48815816824,
0,
9.486831251040002
],
[
3.65877740393,
3.65877740393,
7.65743990319
],
[
0,
1.8293913478500001,
13.14559807143
],
[
1.8293913478500001,
1.8293913478500001,
11.31621201535
],
[
3.65877740393,
3.65877740393,
11.31621201535
],
[
5.48815816824,
5.48815816824,
11.31621201535
],
[
1.8293913478500001,
0,
16.804380767130002
],
[
1.8293913478500001,
3.65877740393,
16.804380767130002
],
[
3.65877740393,
0,
14.97498941928
],
[
0,
1.8293913478500001,
20.463147587519998
],
[
1.8293913478500001,
5.48815816824,
18.633761531439998
],
[
3.65877740393,
3.65877740393,
18.633761531439998
],
[
3.65877740393,
1.8293913478500001,
24.121930283220003
],
[
3.65877740393,
3.65877740393,
22.29253893537
],
[
5.48815816824,
5.48815816824,
22.29253893537
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6306325799421353339257401353826466953166812343248904848653852801485769935788359820816697566709196371121732604074945032035704810199413523879435911750744003
| 1 |
VASP
|
DFT-PBE
| null |
[[0.03926590501531956, -0.10490105582929793, -0.05556619211695149], [-0.10525895354918612, 0.03890286508681228, -0.03164412340011439], [-0.05688619706947016, 0.048361957841615885, 0.20094208620791545], [-0.11749998116691376, 0.10903693422162657, -0.12470472966311126], [-0.0108922262969421, -0.03058997063320233, -0.18063396170857005], [0.003194854215036412, 0.0023458755720257704, 0.27256585317967813], [0.057306829734511164, -0.05819077539613157, 0.20242407073193522], [-0.033639814565180594, -0.0084887579883826, -0.18018196157095262], [0.10685098133765429, -0.11882307144460387, -0.1139940233304228], [0.008379228944796126, -0.00109786154017427, 0.27109106774772507], [0.10988282753946575, 0.012124813702936351, -0.25053971678069703], [0.012152067408617493, 0.10957069547628741, -0.24106159785400283], [-0.0033717461915328747, -6.520320528997538E-4, 0.27050177063997816], [-0.007728225333620189, 0.0695977367758439, -0.2697499797398682], [-0.06888296977779135, 0.06495483661367367, -0.0020450563678094014], [-0.07229791052172452, -0.005563869725848057, -0.19301485740073673], [-0.008493900197001681, -0.0062920064663102414, 0.018268210340155088], [-0.010364121471762253, 0.003805234378121591, -0.18469990606367914], [0.06703794532526428, 0.05675198542451209, 0.0046387863952749835], [0.07215804244728545, -0.004319969460891823, -0.12000886475216446], [0.01406085524802119, -0.15475373994958605, 0.02902879609644866], [-0.0745707667313593, -0.056353978477395046, 0.008820944665175376], [0.004817221034357172, 0.005233225711641005, -0.23354368885290314], [9.924462634830638E-5, -0.026439179835878346, 0.16169315048103888], [-0.012223029887560842, -0.14989178170024284, -0.01925191484898571], [5.610149603419806E-4, 0.007385240018727338, 0.020180083504730235], [0.0030827540671403975, 0.1428587829719227, 0.13605975473577087], [0.06314889294665163, -0.007502996596104343, 0.11583801934122605], [-0.00212218949709565, -0.0017411518384215822, 0.14209567921285077], [2.622526395732448E-4, -0.0024528335113027018, 0.16530503781508293], [0.0012387580563371506, -0.011946893284716072, 0.011314915845430743], [0.07252776724699754, 0.017858890534076063, 0.10674505184010118], [-0.007962195825788476, 0.004657812567165591, -0.006957922482481521], [-1.239272277199059E-4, 0.018450244525270634, 0.15816302426403822], [-0.06142419617581111, -0.017107099633966096, 0.09425616976693373], [-0.09032083751074933, -0.08518582798373282, 0.005758759432511311], [-0.16845206948996186, 6.57174261518837E-4, 0.0248672066610246], [-0.0012541846821944001, 0.06775991141538357, -0.03604893930322109], [-0.08775179008465535, 0.07874881123436442, -0.010661855350807173], [-0.22432010925285356, -0.004344137841401514, -0.054918788051808914], [-0.07973971483526177, -0.0633021307635003, -0.17932475539415144], [0.08029507336612275, 0.009296084741578666, 0.09083711525610529], [0.1674159144532166, -0.002394212333045153, -0.0033578622282613504], [0.00597987440313189, 0.07811889067852673, 0.0789200467813799], [0.08357014603561687, 0.0035121284868338478, -0.09787782729735406], [0.08359791396215992, -0.006026154280703639, -0.07222077739243826], [0.21680579979778722, -0.0049200652067388365, -0.04509511270591231], [0.08178374276134735, -0.07023794174891977, 0.036837754105388455], [-0.1707598927182064, -0.010282874575580738, -0.04681003928037657], [0.06047391602300453, 0.0023201645289303544, 0.14857897583979088], [0.015703790901818282, -0.06991398260591752, 0.02972607958519635], [-0.17113373128481377, 0.011703152596171527, -0.036138927954055045], [-0.0870257102276408, 0.0019771792140375025, 0.1557081338692879], [-0.0031542307669456546, 0.020534895899446976, -0.004083942085275903], [0.16197185818819318, 0.0786721923259401, 0.05987382027715751], [-0.05798971503912542, -0.0018239413971888221, -0.016974944872455655], [-0.007742109296891713, -0.16359268234492821, 0.054676075804988185], [-0.004191928466276651, -0.07199914820095578, -0.11184406590678411], [0.08293971125891726, 0.01006175960496016, 8.258387042247669E-4], [0.005528902707238291, 0.1653580025638595, 0.002741825635695179], [0.0793519923053829, 0.0737809234874681, -0.06667387695503318], [0.08500687912378871, -0.0017637775563455484, 0.2928786056667807], [-0.055604758681594625, -0.047135026865102625, -0.28520077397762755], [0.010836176222994095, -0.007315820202369714, -0.2743260311899903], [-0.1266901364109393, -0.08750393562921553, 0.18415483195005633], [0.08762786285693544, 0.005520160952585849, 0.27808807101571165], [-0.12059096276784469, 0.049727728450844395, -0.2022610627187103], [0.07394290305896924, 0.00985607126019683, -0.20536489984118894], [-0.09497607897360538, 0.08750393562921553, 0.21834074907058357], [-0.08773687767966001, -0.03842721078954708, 0.08738515061011472], [0.06113520405141863, 0.017569898409683586, -0.19471075780331037], [0.12571517365676113, -0.08971714221886896, 0.1710056902901986], [0.12303094075759968, -0.011037750800862157, -0.11602211040978923], [-0.07179294563533055, 0.0729951940104722, -0.10513194099629476], [-0.2041456821776043, -0.19121508438405763, -0.16282083683120382], [-0.011140080752381914, -0.0020959642331383256, -0.12443116416457604], [0.20712764895581068, 0.20421767309827146, -0.1885838162336727], [-0.010873200125051493, 0.011579225368451622, 0.013314206556530303], [-0.012645205215187576, -0.19056408077288167, -0.14413507915117918], [0.18886303816168892, -0.17998398653911793, 0.003623200193006045], [0.01684896076128812, -0.004224838601438783, -0.35205977044294773], [0.012442087974733788, 0.3859505247887396, 0.01449280077202418], [0.008055784022655792, 0.0018748492625177463, -0.04077102947812522], [-0.195946944755338, 0.009341850398288507, 0.2129799965851893], [0.007899975101497569, 0.004094226502514069, -0.013323976752906561], [-0.0015308355059010781, -0.002754166936380979, 0.0488818351330052], [0.003510071603386214, -0.0022209199025820477, 0.3803156925839482], [-0.1912078852919909, 0.19263381974206267, 0.014857897583979091], [-0.19611098121028675, -0.19012082238991668, -0.37627751615538213], [0.2020070376129276, -2.776792654304945E-5, -0.18427310274829525], [-5.862117825754884E-4, -0.02120903944940879, -0.03565813144817076], [-0.19563069892526436, 0.19146602416466885, 0.36668678285992995], [0.40495098563625215, -0.20166868028579193, 0.13932300032544107], [-0.009450865221013072, -0.21434885251958924, 0.3514180228072861], [-0.20251765892880255, 0.0419681356446478, -0.04038999181945115], [0.21630392023656467, 0.20376567296065407, 0.1783389940018732]]
| null |
[]
| null | null | null | -295.750585 | null | 0.473357 | 0.188603 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:48:22 |
6542181796048083893885901532520534406289071905955631566299103316114872916595131489044250104072631284329787974796812556714333269916823584712892698668424555
|
PO_6542181796048083893885901
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
1188360967370314111878379899682965256681171679110670729924503883109449514187865078971449931032628128943286031537359304735813994614156146034309073589231080
|
CO_1188360967370314111878379
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu19Zn13
|
Cu19Zn13
|
A19B13
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.59375,
0.40625
] | 2 | 32 |
[
[
7.27757548551,
0,
0
],
[
0,
7.27757548551,
0
],
[
0,
0,
18.453857226750003
]
] |
[
[
0.01371097607,
0.0036777801499999997,
6.48832915709
],
[
1.80425014858,
1.8354821751200001,
6.48385231967
],
[
1.8220410793200001,
1.81045739479,
10.118298165139999
],
[
1.81379120989,
3.61407782274,
8.303998945330001
],
[
0.02343195756,
5.42882155123,
8.34308925032
],
[
1.8109495294000002,
5.45725952321,
6.510660426489999
],
[
1.82151190232,
3.6400974558300003,
11.937010721130001
],
[
0.01537259185,
5.44481857194,
11.98295916004
],
[
1.82018895982,
5.44333158457,
10.152927508020001
],
[
3.62987904796,
7.26325066412,
6.5129094287400005
],
[
3.6530305417099997,
1.83614893814,
8.30212036698
],
[
5.44924778343,
1.7922113718300001,
6.47468168226
],
[
3.66637109388,
7.26214997596,
10.15640949268
],
[
5.437309550309999,
0.018097853400000002,
11.97296829828
],
[
3.63099031966,
1.80630864711,
11.94021753375
],
[
3.6548614941300004,
5.47563784042,
8.33333122644
],
[
5.45349178297,
3.61033124958,
11.97095213391
],
[
3.61825832104,
5.437039670040001,
11.94885899416
],
[
5.47610880795,
5.43110759587,
10.12134093289
],
[
1.80435069221,
7.25703812614,
8.34003060726
],
[
7.26046190133,
1.8377523444500001,
8.3057505212
],
[
7.27543761043,
0.011128592310000001,
10.15764776686
],
[
1.81953807211,
0.012652622070000001,
11.965808533470002
],
[
0.01114975939,
1.8084782728100002,
11.97482041778
],
[
7.27080201991,
3.6280904297,
6.51556060551
],
[
0.022828695779999998,
3.6456273554800003,
10.1420476289
],
[
5.47928916172,
7.267531706050001,
8.322811187680001
],
[
5.4540685859,
1.8114787064,
10.13705748979
],
[
3.66151854079,
3.61751218147,
6.506839768550001
],
[
5.44329983395,
3.6616296679600002,
8.33182836376
],
[
5.45751881994,
5.42931897761,
6.475480739530001
],
[
3.63346157625,
3.62722787119,
10.14783153351
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
740387631506141258550780934519627045674855832501247168764684195387028899754364917877255642993215763711063367937849262950886384166275777554771286871092767
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.004356993362949222, -0.05778608357780972, -0.031825129143506124], [0.11850888249797788, -0.1668410155296031, 0.0572410094641869], [0.22439210017352068, 0.05608606940834081, 0.055467975932327], [0.2146856671841392, 0.20375487432255396, -0.02768308010083458], [0.040020781240600975, 0.1801490514357905, -0.20190573610313164], [0.08234681460513697, -0.026329136571429962, 0.07718095182640594], [0.025950155796203533, -0.03250081535605366, 0.13309115769997412], [-0.15738603654169475, 0.03524572631692029, -0.08233498752531307], [0.09390907068514562, 0.046997729894973105, 0.06718192716659861], [-0.057827735467624305, 0.0758558046652682, -0.019698772777984045], [-0.18390903437806416, -0.3270516672657603, -0.09931301772294018], [0.028668841493112836, -0.042456131242598796, -0.0014429037385147547], [-0.10598914717309593, -0.0402511521867359, 0.08302198659682258], [0.001401766069562089, -0.26064878470495273, -0.028267234999962434], [-0.017488137292640163, 0.05203400901650322, 0.084203151916626], [-0.2749276695984231, -0.028049205354513308, -0.06192196197013836], [0.014958170652051211, 0.16255292776214958, -0.004587878529946059], [0.18606670511463147, 0.07753319311681316, -0.05029902782842454], [-0.1083031410516834, 0.24079266034322477, 0.5172707058403014], [0.4805666491590091, -0.020860911925896855, -0.43247054350299985], [0.3838319348376773, -0.19812004211776257, -0.35945066689115607], [-0.07615970919465602, -0.7029795132350447, 0.23454590531276245], [0.41914091032061235, -0.3230217183709847, 0.40660060616125404], [-0.08950116945686747, 0.2952800170918926, 0.7753982656593177], [0.31917277521960097, 0.030373997871200833, -0.8151804484199932], [0.20721198117716363, 0.3928477692095159, 0.4009009821278622], [-0.4001425063565474, -0.1900040942542635, -0.4309818741077753], [-0.50201068754231, -0.10879267931222011, 0.49610846048932633], [-0.5005564709448332, -0.06795582956377064, -0.5234249011156202], [-0.07430902831264796, -0.01799824438765322, 0.0019072451768179705], [0.05309278977117246, 0.5427806885787114, -0.5287738265211906], [-0.3410595577650049, 0.21935890637716204, 0.3094426880705716]]
| null |
[]
| null | null | null | -77.885448 | null | 0.875964 | 0.383097 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:54:39 |
4994322714787257842926093027356943189014084964147385453309136917698646742371485526573144266302034466621637268882750166078801313913208326366882338151421551
|
PO_4994322714787257842926093
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
1188479947101285779149775214957018823805018889993934545378838426517824481132373111990141281023938682211753775696301778432594144116024073994461228374874318
|
CO_1188479947101285779149775
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu40Zn16
|
Cu5Zn2
|
A5B2
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.7142857142857143,
0.2857142857142857
] | 2 | 56 |
[
[
15.69061664346,
0,
0
],
[
3.30328687887,
3.8734486375199997,
0
],
[
0,
0,
18.27198967539
]
] |
[
[
3.22721768512,
3.65322104543,
3.90453778627
],
[
14.983588545529999,
2.45529131991,
4.305511074480001
],
[
12.488418446899999,
2.6916006010299998,
4.454511442369999
],
[
9.87588747321,
3.3893416426100003,
4.9183403746400005
],
[
1.65809146118,
0.03118969238,
5.66727929097
],
[
3.33947200213,
1.94331257241,
5.81409944962
],
[
16.65913226417,
2.68381111559,
6.19367811172
],
[
15.08665105805,
0.80846074529,
6.23436123948
],
[
12.21671251625,
1.07202264191,
6.412037709000001
],
[
11.570031763400001,
3.5379186688999997,
7.08971765051
],
[
9.73788869515,
1.61347125654,
6.71480103778
],
[
7.35844960642,
1.88825170556,
7.168019971200001
],
[
9.02852163488,
3.7563100168,
7.22785930636
],
[
3.29160794248,
0.59172042963,
7.799042376620001
],
[
2.58130953069,
2.9941681343199997,
8.16440205273
],
[
16.4904782625,
1.2176415687700002,
8.241000423480001
],
[
14.03670038881,
1.41826844478,
8.46876878782
],
[
13.29735015972,
3.55773105578,
9.036591584129999
],
[
11.54713956638,
1.83871015482,
8.82776775639
],
[
9.10014045006,
2.0588689539,
9.25468130114
],
[
7.379569060490001,
0.27240973606,
9.26320105084
],
[
4.91353015571,
0.6658898779500001,
9.81222748011
],
[
6.56492223607,
2.6557276922,
9.82737781762
],
[
4.1346186541,
3.0132925911,
10.26655768523
],
[
15.622268142140001,
1.8034510913100001,
10.6279379503
],
[
17.43666790558,
3.68447953082,
10.42241089527
],
[
11.37408810384,
0.10657095603000001,
11.247937598810001
],
[
13.28814777169,
2.08071867223,
10.977131269060001
],
[
10.51847768785,
2.50313950425,
11.260928894160001
],
[
9.00186169762,
0.50070198563,
11.33330972422
],
[
6.64124014301,
1.04709840521,
11.853231418490001
],
[
8.11542142961,
3.10126826735,
11.81824752702
],
[
5.81823232199,
3.5035697898300002,
12.18512064935
],
[
4.13195160202,
1.7316788148000002,
12.29149051812
],
[
17.49823764953,
2.12643956503,
12.507209522170001
],
[
15.67376235601,
0.11369897022,
12.42914003936
],
[
15.03556960224,
2.48463947633,
13.37063059068
],
[
12.39474882613,
2.6953207153400003,
13.441699061780001
],
[
8.31052898951,
1.24050201517,
13.764190109120001
],
[
4.24804774405,
0.00875787935,
14.21384238956
],
[
1.7676099331000001,
1.8142621774199998,
3.8505088145700004
],
[
13.265461953700001,
0.51370915629,
3.55183073223
],
[
10.69851957856,
0.8992886855700001,
3.91394126156
],
[
8.18399747704,
1.22886012117,
4.603818732920001
],
[
5.54102824231,
1.8406575261800002,
4.324878952680001
],
[
7.34785019111,
3.62741837491,
4.90921207139
],
[
13.987920852950001,
3.06814178715,
6.3860022006
],
[
4.90929144794,
2.46610240602,
7.82924250801
],
[
15.714741822890002,
3.53964907769,
8.81362814695
],
[
2.3407192076400003,
1.15724130599,
10.20479214579
],
[
13.16889244297,
0.61430041222,
13.18488946368
],
[
10.61295165766,
0.6945183536499999,
13.95052920613
],
[
10.00365196809,
3.09673851223,
13.88245058508
],
[
5.99104036311,
1.93696774018,
14.65569989279
],
[
3.45289050854,
2.44769762996,
14.530142066
],
[
1.51332980106,
0.6058282884499999,
14.44097044973
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12987768280803558475910776081379362864349011731045591138834673744291022696757374316075232188337207775439867356113210494852249646402880348122413272425278267
| 1 |
VASP
|
DFT-PBE
| null |
[[0.497933430328239, 0.6655864005987953, 0.21214284502200254], [0.23489608971972203, -0.4587657414975439, -0.7612957585214819], [-0.6055475154249652, 0.3800796652083323, -0.11727115288336455], [-0.06400918444862426, -0.6512334679012102, -0.17382002106742284], [0.2925366487936117, 0.21722797512541392, 0.31627256955843797], [0.219981627840933, 0.5491344015484506, -0.1878541368306248], [0.0687137911142235, 0.33932663346037384, 0.21462087535553873], [-0.6679636436433974, -0.6150564876033738, -0.21095088106409907], [0.5995748401138999, 0.36413367628055515, 0.1526387495445571], [-0.0034020852223854664, -0.5406785536952302, -0.9117655244705096], [0.9186812808423147, -0.6683066289582903, 0.07635305623873355], [-0.603439724112003, 0.5769594066071719, 0.3407299421925217], [-0.46234369025470196, 1.102888049099424, 0.586791823707721], [-0.17599568953415698, -0.9263843093537015, 0.1742997891315833], [-0.29103358121425366, 0.008241931974666604, -0.17746687542007666], [0.21725162928506175, -0.6485034693453389, -0.05791001080552963], [0.28955776734057675, -0.05642082718944312, -0.1678607154987673], [-0.5647065519096204, 1.3154803231547343, -0.13263812912063289], [-0.46382361789527415, 0.06307073137564156, 0.43361365647902206], [-0.39831959340108236, 0.45262491596463467, -0.06218575727229734], [-0.31654973460300656, 0.10899785343612155, 0.43551781633066855], [0.2878150728395695, -0.02556603281235801, -0.1606030022537932], [0.30457558761260933, -0.23269779553506392, -0.3174419077984175], [-0.10858904785090442, 0.5171436932874101, -0.47454460864520076], [0.577346614916189, -0.26617563052874343, -0.06608972205590533], [-0.005613749149453164, -0.22522976595756938, 0.8087624578425154], [0.901263591807756, 0.8135714513430821, -0.0788269728053745], [-1.219605386114513, -0.6068757479112743, 0.35338286072063785], [0.5220524456351869, 0.08392598687205742, 0.06491884115334007], [-0.4574565351831253, 0.1762821105542399, 0.02606688393185672], [-0.49744389206770223, 0.001910844722851329, -0.1147468426722566], [0.7448993121186732, -0.3742689694687682, 0.0820341683210967], [-0.11861789732070246, 0.11617174868060455, 0.1530331569456408], [0.7949144900313242, -1.4498889147029175, -0.44576469544591574], [-1.3263720352308144, -0.044157173853791525, 0.14103792689990532], [0.1125300365365698, 1.068397199007785, 0.45504586778249906], [-0.060240973972560063, -0.720326754011522, -0.476416886803409], [-0.4335869169942029, 1.1271541315728775, -0.31153968074543376], [-0.6727983481870595, 0.3662106143418029, -0.0774617164170079], [-0.04810793273583318, -0.09547384476793264, -0.16422003179645636], [-0.6518695591073908, -0.44037051860449744, -0.08005390378188774], [0.15143393006510592, -0.09119192765082204, 0.32084090769563156], [-0.030432104828596474, 0.1865197336939727, 0.3916048973862835], [0.43350772698146894, 0.22427794314217706, 0.0024600326033694182], [-0.035439073360997816, -0.15811468750301885, 0.35982296279517767], [0.13994315068490254, 0.0016208241567350348, 0.18705298072777163], [-0.24246696346959826, -0.025620026002858384, 0.924670411220961], [0.7799984854899495, -0.02562413976975365, -0.08769111202295017], [-0.19472669865002956, -0.8653133829100215, -0.8498553895801954], [0.5020888491133201, 0.20082278696795272, -0.13771708857370138], [0.8982374020354256, -1.2843673899049712, -0.2614967349062396], [0.6528265241314022, 0.0232669513387659, -0.14401372302776883], [-0.38110450738611557, 0.7136547383282614, -0.02210121264481973], [0.058677742552358754, -0.20654812204443998, -0.3671619229363333], [-0.47316084030580546, -0.30213355273940673, 0.2895829641628103], [0.3735290056484821, 0.24061062615810921, 0.0954651030132802]]
| null |
[]
| null | null | null | -158.131985 | null | 1.712534 | 0.762058 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:49:16 |
7069955938004457788580478246281676139760651469173824608715549123153880121812476999443282397624859371766235772939441992314942297179047896898575127626259349
|
PO_7069955938004457788580478
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:45 |
11896663935306842839662888310804018978226357433830092737305670676715979447725818258070179864509196338926666704549636748309393968846416617277069917651646889
|
CO_1189666393530684283966288
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu18Zn10
|
Cu9Zn5
|
A9B5
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6428571428571429,
0.35714285714285715
] | 2 | 28 |
[
[
7.41670670235,
0,
0
],
[
0,
7.41670670235,
0
],
[
0,
0,
7.41670670235
]
] |
[
[
6.72461197936,
1.72982140353,
1.3839777751800002
],
[
0.77204807592,
2.84166990646,
3.3525691328800002
],
[
1.10970004431,
6.84515849996,
3.29683091947
],
[
1.11802929029,
0.14013136136999998,
5.76935753427
],
[
6.04139155466,
3.96486925604,
1.0243226271299999
],
[
2.42920818558,
4.98773135465,
6.99332805996
],
[
1.32518091871,
4.75406795853,
1.5834510453300001
],
[
7.37193832815,
5.577657874250001,
6.654951119080001
],
[
6.36923787324,
0.36006261434000003,
6.982331761899999
],
[
7.01310869622,
2.4923178346,
6.41003212817
],
[
6.11577796555,
6.41105873155,
1.76781102036
],
[
4.58660989688,
1.3383098000800002,
2.37915862492
],
[
3.40754003964,
6.1422209402400005,
2.3669610950699997
],
[
5.6598126035,
6.38582757219,
4.34038913055
],
[
1.75471918138,
2.90029213452,
5.46604915318
],
[
5.21934154401,
4.56725260222,
6.149729961869999
],
[
3.81453007034,
4.09802077278,
1.54843011147
],
[
4.23300853371,
6.58553897199,
0.11074087079
],
[
1.5618182895700001,
2.15868231964,
0.34625109464000003
],
[
1.66514009882,
7.15154139942,
0.97988763444
],
[
3.20699783195,
6.59385763443,
5.38587883768
],
[
6.6083094583,
1.10823951579,
4.04238839477
],
[
2.47937945695,
1.3633716228000001,
3.70456179797
],
[
7.29947812154,
4.9581186097300005,
3.89121840118
],
[
2.35918748494,
4.56926876659,
4.04988154109
],
[
4.1304910735,
2.24929858912,
0.13978210455
],
[
5.28408105819,
4.0000224841500005,
3.50288185973
],
[
4.60840140574,
1.1662214396800001,
5.36811965756
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6202788852078306395083699934339370382677794390154527173942746998547350618375912599487501533272993718314936291356347113590085243857775858829820752613381785
| 1 |
VASP
|
DFT-PBE
| null |
[[0.6922307545585751, -0.1606261421925791, 1.0494471318047396], [-1.08419714921078, -0.040388963377727335, -1.4448582920108684], [-0.19463773844091942, 0.2892667183327367, 0.1892687584217346], [-0.5697577434361458, 0.8605743234466743, 0.08777698690688886], [1.1448330448052857, 0.41051691224554787, -0.3126637675495654], [0.16416398172250837, -0.6387044766008139, -0.770252457494201], [-1.0059584450714287, -0.3589158771947714, 0.8588563115470385], [0.15711401370574524, -0.6254843724620127, 0.3778577168640264], [-0.5106665673108128, -1.128705535913255, -0.30900765722139717], [-0.9108394126982128, 1.1784250368303089, -0.5808078355376939], [0.22639704731410124, 0.22063983054417569, 0.17162686909138386], [-0.10588578877985237, -0.39589555625804657, 0.42852595527130116], [0.4099456128679677, 1.3752281593207243, 1.1108044792685026], [-1.3772732156885337, 0.5025295363919756, 0.6432476179157739], [0.4996427004732222, -0.476797924462083, 1.1522933610698516], [-0.546810637473487, -0.12926998247513335, -0.22049276337766988], [-0.9847524909471914, -0.6954194381232686, -0.0822439704327553], [0.5333915298611274, 0.22721260160108786, 0.3450427125613467], [0.331489907524891, 0.6329138354748642, 0.7671424497213796], [-0.3401756121033845, 0.07843513650860034, -0.9380164994709296], [0.34731659721270536, -0.5138578219798159, -1.0951263994097795], [0.8828735111233287, 0.39246775999256567, -0.4967275824070639], [1.0880265519694112, -0.6199945505402795, -0.03241905423901023], [1.325478319372818, -0.3916727745400554, 0.491409510253208], [1.070499333891266, 0.6574406279253056, -0.6326155873749574], [0.45691454639467394, -0.29952079654005054, -0.5527288053731899], [-1.4049712081943635, -0.9787993560288788, -0.044875026177015546], [-0.2943909292216531, 0.6284066896202378, -0.1604677621671113]]
| null |
[]
| null | null | null | -71.317226 | null | 1.814716 | 1.131822 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:37:27 |
7431507544688856419790683181416297407226808998282363329157777721301482839021603815185858243389372348075772096803667837571655377884515357140686981187528688
|
PO_7431507544688856419790683
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
118983302494543033998285804544824464218579806848198072269787540654541166507576200167784086928766990018683329255598947101359283147446098783976364161599814
|
CO_1189833024945430339982858
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu32Zn4
|
Cu8Zn
|
A8B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8888888888888888,
0.1111111111111111
] | 2 | 36 |
[
[
8.16283568881,
0,
0
],
[
0,
3.6505275345,
0
],
[
0,
0,
21.877976381800003
]
] |
[
[
2.44319962546,
0.02123058124,
4.71407805264
],
[
6.59748249688,
1.7951324288700001,
4.80812868085
],
[
4.94395783321,
3.5243717377,
5.4085117379700005
],
[
7.3407909699300005,
0.034729886509999995,
6.43098753737
],
[
0.90583989683,
1.91628750302,
5.588849967800001
],
[
3.2730020791600003,
1.91477934857,
6.303408254440001
],
[
1.67118859193,
0.07867803636000001,
7.1675490036700005
],
[
4.05575011402,
3.5732676925000004,
7.92374822844
],
[
5.5745092711,
1.8678307651300001,
7.24122102561
],
[
8.03425096958,
1.91476876503,
8.02548779846
],
[
6.46182797293,
0.05532016358,
8.85139021767
],
[
0.76307852577,
3.6097174042600004,
9.67669995864
],
[
4.8682008538899995,
1.9034285019200001,
9.74651957202
],
[
3.15264077051,
3.5458298650500004,
10.60284966873
],
[
5.6877002314,
0.1244095127,
11.55502959545
],
[
7.3094583997600004,
1.8945700789400002,
10.439709691400001
],
[
1.62528248718,
1.71125787437,
11.260928894160001
],
[
8.13276785167,
0.046038399,
12.289188598170002
],
[
2.3913191123799997,
3.60948985815,
13.06593047408
],
[
4.09188761135,
1.86053870607,
12.197122383710001
],
[
6.56527149289,
1.8910880942800001,
13.09532096466
],
[
4.93297211869,
0.07339155813,
13.77439264168
],
[
7.382500701070001,
3.56657889522,
14.72727108204
],
[
0.80358173335,
1.7242174191000001,
13.80017943689
],
[
3.09143086692,
1.9790796458400002,
14.5787205146
],
[
1.61778934086,
3.58208907309,
15.599582324150001
],
[
4.2221604052099995,
0.04236061885,
16.37131818564
],
[
5.77679247112,
1.8952897596600002,
15.56609071182
],
[
0.04112763644,
1.73900791625,
16.36213167292
],
[
6.63504877211,
3.6245978615,
17.136867968
],
[
0.92650955045,
3.6239205149400004,
17.88630960248
],
[
2.5529509352599997,
1.6428405800399999,
17.22853200794
],
[
8.13785853441,
3.64762764454,
3.71134055534
],
[
3.93326151383,
1.68188855087,
3.86833149593
],
[
2.34912783017,
1.7173222427900001,
8.81300900986
],
[
5.15532171055,
1.9193778967,
18.012470691049998
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6350923548179292161071072089248637370676238948273053346891647172501652433124197292699096087848069492288485117546169270752604860211630300734799697487010083
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.23629271358066503, -0.172921677221669, -0.028037892495551324], [0.014452177323933422, -0.041795871655908506, -0.13835780776763915], [-0.005781899371297186, 0.5763017181247913, -0.019968738730485915], [-0.10005915219356915, 0.048870008053181306, -0.1921170277758448], [-0.5833136337977731, -0.26233594335287397, -0.40264573351231714], [-0.15076492872376318, -0.6326855214121769, 0.19415179972641605], [-0.4769845866349558, -0.31171503005934453, -0.09511800393149208], [-0.08238178162374672, 0.704391563721845, 0.5095455658318527], [0.7001703246664396, -0.4701269372205463, -0.27220795545978993], [0.2948280169542752, -0.36211690206015074, -0.2136839649451418], [-0.15516974462686986, 0.088656818801614, 0.28362057326898327], [-0.17090387455954076, 0.13756693608202417, -0.0048768706543385375], [-0.08554989635396391, -0.30363404921445525, -0.05202321037840315], [0.5511866570083268, 0.35912259398125856, -0.30276398751610634], [0.2993809284656115, -0.40677852657947433, -1.3205212302640217], [-0.09719905575963506, -0.21124193007193914, 0.6258895785011965], [-0.32924379080007543, 0.38697896651255625, 0.615857643706227], [-0.017353925647682088, -0.41536858607765287, -0.7710896090573879], [0.022446769064022123, 0.4780356540766964, -0.5571968704423113], [-0.3120667571288898, 0.003493102314943239, 0.07991300726572487], [-0.14756801762527913, -0.16623269224996556, -0.24024192980012096], [-0.4442528861119053, -0.08509275400772741, 1.2097760543391356], [0.01471391574264476, 0.46114452720473176, -0.11961497157194269], [-0.1334737380212339, 0.4939466759858637, 0.4172809734630899], [1.2389262065589945, -1.0553683850296138, 0.7702324028805867], [0.2952990432637832, 0.2232217334918174, -0.34069394673218806], [-0.47530154175392986, -0.12443784903578084, -0.11008388789647192], [-0.26548760301551005, -0.4592578508623902, -0.5711805925610463], [0.1516869267291648, 0.2804396030172184, 0.18464899819835023], [0.2512585975456449, 0.30934858565284246, 0.13019609424743026], [-0.1909240353762175, -0.37647394852463106, 0.04808376435532349], [0.09679899192907039, 0.719188783244119, -0.3046650620425814], [-0.003667937407992069, 0.013352773121173427, 0.8239705398334541], [0.44717880281616357, 0.40261590870232644, 0.0649820903193548], [0.5008305506642304, 0.5376847598372, 0.23253067375494374], [-0.41541692283867226, -0.36677368618559253, -0.13359303726119662]]
| null |
[]
| null | null | null | -118.115768 | null | 1.800555 | 0.640183 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:43:09 |
12611415166302100074818208426803808761855837432523688297615629112234576098523506985690753784833833058854638176280882001667358698608424658050263610965121562
|
PO_1261141516630210007481820
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
11904203778690327828635639726027796065095471743227025379513891087121803711303969754799228579976649242246665920235424113972086580223209167545921011871039040
|
CO_1190420377869032782863563
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu40Zn16
|
Cu5Zn2
|
A5B2
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.7142857142857143,
0.2857142857142857
] | 2 | 56 |
[
[
11.597062124559999,
0,
0
],
[
-4.63882379147,
4.3392249411499995,
0
],
[
0,
0,
21.225908607090002
]
] |
[
[
5.4820779245099995,
0.24724736971,
4.08871254935
],
[
3.77213770087,
1.41888758187,
5.14826778114
],
[
9.794209003259999,
1.30360108065,
5.0962920162
],
[
-0.25656088491,
3.18319015872,
5.69740004581
],
[
0.40677835990000005,
0.7874100842299999,
6.41845133424
],
[
6.08891164926,
0.6394574867999999,
6.54407795404
],
[
8.63398843076,
0.02424159837,
7.07622892878
],
[
2.2734290603200003,
2.5844475502999997,
6.94053736244
],
[
2.82376784855,
0.12882814065,
7.36943002917
],
[
4.5229975297100005,
1.96195018635,
8.00594000008
],
[
0.42342097655,
3.61695125385,
8.29714081141
],
[
-1.4220785191799998,
1.90190976393,
7.77187972121
],
[
6.16466862858,
3.6181207350199998,
8.31664098386
],
[
1.15943739054,
1.1684175242300001,
8.801668746750002
],
[
6.87412035717,
1.05190862414,
8.89773024756
],
[
2.7242190713100003,
2.96629108996,
9.44304185429
],
[
9.17578101044,
0.51917026293,
9.855170193660001
],
[
5.27286779756,
2.4123909405200004,
10.48089024554
],
[
3.4632306271199997,
0.50008814031,
9.87154822181
],
[
1.15351060814,
4.26935241007,
10.975432610890001
],
[
1.8296823951999999,
1.65830842375,
11.41278152608
],
[
-4.50796890291,
4.25889058078,
11.138472044590001
],
[
7.683930503810001,
1.6648913856299998,
11.539540584660001
],
[
-2.0942179775,
3.65449107023,
11.929808622160001
],
[
9.99924921545,
1.1475097409600001,
12.489318047800001
],
[
4.08669109321,
1.11485952006,
12.40344849601
],
[
5.897661789690001,
3.07115809605,
12.857498237320002
],
[
6.55900074544,
0.52842027689,
13.38732083326
],
[
0.8582880516100001,
0.6368380606499999,
13.48668969032
],
[
2.43163181624,
2.4434906728100003,
14.0072093546
],
[
-1.62800245696,
4.27106165178,
14.498449655469999
],
[
8.257531912960001,
2.44654931587,
14.01800985717
],
[
4.23367000496,
4.2590810845,
14.48145249023
],
[
-1.16730096076,
1.92734201055,
14.82943928543
],
[
6.50132045244,
3.7397520684699996,
15.276387471400001
],
[
4.81738927835,
1.7810721959800002,
14.72647202477
],
[
0.7378314911,
3.81899103245,
15.28299160036
],
[
7.22873244841,
1.21333935976,
15.997952061520001
],
[
1.40256776319,
1.09284046509,
15.954760634780001
],
[
5.44119900126,
2.4217785405,
17.1584583896
],
[
-0.20235199303,
0.20451103519,
3.52649902924
],
[
7.13152263351,
2.02421844394,
3.74926137916
],
[
1.47205928683,
2.17781735996,
4.05607820376
],
[
3.4194623974500002,
4.02829111949,
4.297938551610001
],
[
-2.29993024448,
3.7666025094499997,
4.47858899587
],
[
5.64606987681,
3.07154968703,
5.63444914989
],
[
7.96464831877,
2.5226925944,
6.98117815604
],
[
-3.11169834602,
2.97327093459,
9.57568006934
],
[
-0.42233087192999996,
2.41357100523,
10.4424084941
],
[
3.44376749706,
3.60899243177,
11.92551170492
],
[
0.25779915909,
2.99917944051,
12.96425969707
],
[
3.08527124664,
3.1581389195400003,
16.38311883274
],
[
-3.04286829363,
3.17753854836,
16.8285694478
],
[
3.6746474221599996,
0.6761294529,
17.02830201468
],
[
-0.25238038661,
2.56384139792,
17.24342834049
],
[
9.413921243979999,
0.6486016653600001,
17.17034899679
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11556470487524726732176188537742665845101611957717469949656280221213779080201949563109940465399267825429288458460119694590088875472762344448562994321725661
| 1 |
VASP
|
DFT-PBE
| null |
[[0.6809034974124585, -0.12879072863183483, -0.2827206867606437], [-0.5317635066123256, 0.31327877570040774, 0.660831400288729], [-0.22994208593609722, 0.14564791692691345, 0.26042098486312737], [0.14642079088236168, -0.10693479933814534, 0.678853813056892], [0.1092369661369089, -0.2015869191687485, -0.06952677429690056], [0.14621098877070307, 0.23429188020697977, -0.4611219014868078], [-0.22978164902718184, 0.04616520631954353, 0.3138547030657451], [-0.2718109769543967, -0.14622590117569842, -0.37400671682919495], [0.04832082017266322, -0.2572965789061724, -0.3777358465197541], [-0.3436846552650469, -0.5175596979646939, -0.18288882018803804], [-0.04860672697188425, -0.014908805449308013, 0.2128457849402312], [0.5798796668819494, -0.15099015746127903, 0.3044516603848894], [0.45179290661006705, 0.7539763387730789, 0.2596259994106171], [-0.6082888268397985, -0.2207719853056861, 0.3835316298543228], [-0.09081706064249086, 0.18027195022178658, 0.05863506222082037], [0.41258150900610974, 0.27244295439368205, -0.046960191772053794], [0.434281629378641, -0.2160380680509581, -0.0589147983696985], [0.032867969051456204, 0.0016521916293114423, -0.22674106107071793], [0.14690415849255548, 0.15020699908859264, -0.04670822354971872], [0.11778074575751571, 0.27245478147350594, -0.3842196573675562], [0.12297900445054694, 0.35634374444350597, -0.1025207274595243], [-0.32333899264278215, 0.02045416322412737, -0.6176013666489583], [-0.29490206475839, 0.6867213922440892, -0.1594028107620992], [-0.5357919128445154, -0.5758384051282118, 0.22891672953745204], [-0.15337665648139556, 0.10659489934842395, -0.17789007918942723], [0.36189064488091105, 0.39796580944808946, 0.15955296325377644], [0.010836176222994095, -0.4190987442099358, 0.40009365537466607], [-0.08941478035206686, 0.5761906464186191, 0.3554680263156761], [-0.5677255425898842, -0.5753694357021514, -0.012263139114789691], [0.588312374796384, -0.18508197216407704, -0.10102177364706155], [0.19964984918193984, 0.2524459335157912, -0.3564589299165734], [-0.4129244943210026, 0.03158087423409967, -0.5360094282691026], [-0.17492302481621622, 0.34883663408050636, -0.5186997256155447], [0.8795423883798866, -0.7129374002258995, 0.41982585250867416], [0.16170394911913893, -1.4192495788669719E-4, 0.4044136248355579], [0.049628998045357996, 0.25467868049819714, 0.3428696151989222], [0.21535106897944858, -0.467397452885537, 0.8090216251569172], [-0.33674575895445596, 0.13817268825735216, -0.3654408257115261], [-0.4581728448437635, 0.7484577204830787, 0.05066001087348418], [-0.08871081199211436, 0.30980469955735507, -0.2512729957297783], [0.23893889413604524, 0.004123022870780935, 0.445342520118289], [0.5752758475052842, 0.02784197434716425, 0.1649651378253615], [0.21937484722388118, -0.3045560472198568, 0.405601989247428], [-0.2566620303625775, -0.3355049440146712, 0.33323568735106973], [-0.40773549160348566, 0.18016396384078584, -0.03327214664891614], [-0.11646382613016848, 0.1545480516048227, 0.21637591115723187], [-0.1407160246403507, 0.08759083895487804, -0.621197827357145], [0.3780207248772513, 0.24924902241730715, -0.47155544277492767], [-0.41970861015215916, -0.4812356505003519, -0.43353189536197867], [0.6436055156356622, -0.3615908541184185, -0.18334801941772216], [-0.6821314568306956, 0.170481699231914, -0.037179196757695585], [-0.3002005965194933, -0.5116538713656769, 0.41597690935729037], [0.15489669334919656, -0.2562527105564985, -0.0808730576149077], [-0.0923638369951111, -0.03902422121022264, -0.20577062010123462], [-0.19393582696441455, -0.2867866311157528, -0.17248098994301359], [0.293448876602637, 9.35881968673148E-4, -0.3360366483858844]]
| null |
[]
| null | null | null | -159.739705 | null | 1.20753 | 0.563723 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:53 |
987467343780769087266766605013596920516211659809236973308082495938417301671742463639836591909021924982999857607963072426095634644405309496261155119596639
|
PO_9874673437807690872667666
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:45 |
11904219260903627312642175413769079987964666315724928478683736615395485012699275333018309191192600686648903397361397010382407919480402748294357096886744582
|
CO_1190421926090362731264217
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu29Zn3
|
Cu29Zn3
|
A29B3
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.90625,
0.09375
] | 2 | 32 |
[
[
7.285560766440001,
0,
0
],
[
0,
7.285560766440001,
0
],
[
0,
0,
7.285560766440001
]
] |
[
[
0,
0,
0
],
[
1.8213901916100002,
1.8213901916100002,
0
],
[
1.8213901916100002,
0,
1.8213901916100002
],
[
0,
1.8213901916100002,
1.8213901916100002
],
[
0,
0,
3.6427803832200003
],
[
1.8213901916100002,
1.8213901916100002,
3.6427803832200003
],
[
1.8213901916100002,
0,
5.46417057483
],
[
0,
1.8213901916100002,
5.46417057483
],
[
0,
3.6427803832200003,
0
],
[
1.8213901916100002,
5.46417057483,
0
],
[
1.8213901916100002,
3.6427803832200003,
1.8213901916100002
],
[
0,
5.46417057483,
1.8213901916100002
],
[
0,
3.6427803832200003,
3.6427803832200003
],
[
1.8213901916100002,
3.6427803832200003,
5.46417057483
],
[
0,
5.46417057483,
5.46417057483
],
[
3.6427803832200003,
0,
0
],
[
5.46417057483,
1.8213901916100002,
0
],
[
5.46417057483,
0,
1.8213901916100002
],
[
3.6427803832200003,
1.8213901916100002,
1.8213901916100002
],
[
3.6427803832200003,
0,
3.6427803832200003
],
[
5.46417057483,
1.8213901916100002,
3.6427803832200003
],
[
5.46417057483,
0,
5.46417057483
],
[
3.6427803832200003,
3.6427803832200003,
0
],
[
5.46417057483,
3.6427803832200003,
1.8213901916100002
],
[
3.6427803832200003,
5.46417057483,
1.8213901916100002
],
[
3.6427803832200003,
3.6427803832200003,
3.6427803832200003
],
[
5.46417057483,
5.46417057483,
3.6427803832200003
],
[
5.46417057483,
3.6427803832200003,
5.46417057483
],
[
3.6427803832200003,
5.46417057483,
5.46417057483
],
[
1.8213901916100002,
5.46417057483,
3.6427803832200003
],
[
3.6427803832200003,
1.8213901916100002,
5.46417057483
],
[
5.46417057483,
5.46417057483,
0
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11376501960002103801304775029544319068920479486638264937057349242157760608513834775029607289982731757780204984465348531336557482976098648350114225997020259
| 1 |
VASP
|
DFT-PBE
| null |
[[0.07553081708054214, 0.07987392648021985, 0.005330927675403586], [-0.08689818345388753, -0.0, 0.08689818345388753], [-0.005330927675403586, 0.07987392648021985, -0.07553081708054214], [-0.0, -0.0, -0.0], [-0.07553081708054214, 0.07987392648021985, -0.005330927675403586], [-0.08258695574764816, 0.0, -0.08258695574764816], [-0.08589699543575204, 0.008036757850765183, 0.07988472511831991], [0.0, -0.0, 0.0], [0.07553081708054214, -0.07987392648021985, 0.005330927675403586], [-0.006839137463380699, 0.0, 0.006839137463380699], [-0.005330927675403586, -0.07987392648021985, -0.07553081708054214], [-0.0, 0.0, -0.0], [-0.07553081708054214, -0.07987392648021985, -0.005330927675403586], [-0.08589699543575204, -0.008036757850765183, 0.07988472511831991], [-0.0, 0.0, 0.0], [-0.07988472511831991, 0.008036757850765183, 0.08589699543575204], [0.08258695574764816, 0.0, 0.08258695574764816], [0.005330927675403586, 0.07987392648021985, 0.07553081708054214], [0.0, -0.0, 0.0], [0.07988472511831991, 0.008036757850765183, -0.08589699543575204], [0.08689818345388753, -0.0, -0.08689818345388753], [0.08589699543575204, 0.008036757850765183, -0.07988472511831991], [-0.07988472511831991, -0.008036757850765183, 0.08589699543575204], [0.005330927675403586, -0.07987392648021985, 0.07553081708054214], [0.0, 0.0, -0.0], [0.07988472511831991, -0.008036757850765183, -0.08589699543575204], [0.006839137463380699, 0.0, -0.006839137463380699], [0.08589699543575204, -0.008036757850765183, -0.07988472511831991], [0.0, -0.0, 0.0], [-0.008066068439893957, -0.0, -0.008066068439893957], [-0.0, 0.0, -0.0], [0.008066068439893957, -0.0, 0.008066068439893957]]
| null |
[]
| null | null | null | -112.167832 | null | 0.122893 | 0.073207 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:00:55 |
4234119603179180822933198623014527211358790909045132802342141907564720956121056840279114909410225198854779063386931218349682951631420357650419587303056470
|
PO_4234119603179180822933198
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
11906313194368180539835837067304167594775995676279964148618307391253921639846121983420158207927028394970828066694293308988515203294511681034892291642600494
|
CO_1190631319436818053983583
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu20Zn12
|
Cu5Zn3
|
A5B3
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.625,
0.375
] | 2 | 32 |
[
[
7.277564901970001,
0,
0
],
[
0,
7.277564901970001,
0
],
[
0,
0,
7.277564901970001
]
] |
[
[
7.03957812976,
7.245851324359999,
0.09436813441
],
[
1.7979317752000001,
1.83684216001,
0.02216193276
],
[
7.11300143851,
1.76383160932,
1.94103181954
],
[
0.21598888432000002,
0.1622985859,
3.5667588154
],
[
1.9848900093000001,
1.98375227875,
3.53477006575
],
[
7.20452789243,
1.80792792873,
5.29493977023
],
[
0.06210950449,
3.5554291358300003,
0.2286573817
],
[
1.81790820695,
3.56392242668,
1.84319757578
],
[
1.8457799595400002,
5.3208218173,
3.60620896075
],
[
1.63174903012,
3.6038223724800003,
5.4042889055100005
],
[
3.67246192115,
0.12438834562,
6.91940203306
],
[
5.60883169132,
1.92719913276,
0.08019148258
],
[
5.39881192356,
0.17391931282,
1.7262812094
],
[
3.62207897898,
1.74552737689,
1.70091775579
],
[
3.3969088737099997,
0.01316063199,
3.51112114562
],
[
5.701061950650001,
7.2001410151,
5.43711904659
],
[
3.6753512275699998,
1.91843066987,
5.420830978530001
],
[
3.5779297418700002,
3.66231759806,
7.146889933590001
],
[
5.482829355850001,
5.46903900323,
0.013721559610000001
],
[
3.66659863999,
3.72013018531,
3.73144928134
],
[
1.6731994645300001,
0.00552989965,
1.87088940819
],
[
1.67689841176,
0.12132970256,
5.63707915958
],
[
1.85155857238,
5.3569116887,
7.21567236005
],
[
0.18609038381999998,
5.107970952590001,
1.99639960905
],
[
0.00401116166,
3.4236799381400003,
3.68810968504
],
[
7.2425598434200005,
5.46984864404,
5.29734752558
],
[
5.214462532070001,
1.59781820088,
3.8216104586
],
[
5.2748998372400004,
3.5982977646000003,
2.11201949178
],
[
3.70599057587,
5.47609822441,
1.70947983965
],
[
5.754000817730001,
5.54497061096,
3.70955193708
],
[
5.53664136498,
3.81910215962,
5.63541225203
],
[
3.80213145323,
5.57684823344,
5.22766020645
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
316454892704978264386276425643608575948665840169376638305329109543522233658927226957409290544726752654834679641516659363820129585012011860624875512675828
| 1 |
VASP
|
DFT-PBE
| null |
[[1.7582748789022675, 0.06797691261910888, 0.02276712866099101], [-0.23086202705805123, 0.023206787497922626, 0.054084207592931706], [0.7437916803821226, 0.7264156432373785, -0.5092817705296937], [-0.9298902671901923, -0.9648572857999583, 1.1145130401245853], [-0.35121593400855616, -0.8091424670594656, 0.691675396027714], [0.11950389986577048, -0.062147704928516116, 1.602239186343944], [-0.4046028581127402, 0.19750503396692023, -1.268068131245063], [1.5835621704185718, -0.47918390926133764, -0.5691756454204657], [0.4306795122409732, 0.6496676653766993, 0.6338394330262993], [0.9245685954903032, -0.057395789943621316, 0.7491755728063028], [0.5174727946390314, -0.5290365933816258, 1.507081073185223], [-1.059742347681006, 0.09109371146619753, -0.9352273655159388], [-0.5909575269100403, -1.444327101860517, 0.7159713033111585], [-0.1492839726414672, 0.40497361135417614, -0.14582172357823847], [0.5813045728902972, -0.3433627530054923, 0.548683429852557], [-1.1613981556508004, 0.7471387439722839, 0.33411757612924253], [-0.8367124185706805, 0.18284511141477583, 0.834358315464864], [0.2580067179164678, -0.25388472348741065, 0.4450098192206343], [-0.21946997808333424, -0.029175863262954443, 0.7092977449653123], [-0.38777652306937604, -0.19489793419704501, 0.23674882748517773], [0.8091753771946277, 0.040757145514853696, -1.7233186589306015], [0.12159009390253256, -0.26139594761730556, -0.9322603111427279], [-0.3573649870752559, 0.4692095672029019, -0.11578813991762095], [-1.5722297710638362, 2.280031647541857, -1.2544243091160494], [-0.17599568953415698, 0.2870679099272167, -0.3407818784995744], [2.6548174089768435, 0.02100078000033592, 2.2521413364336738], [0.9377084811746467, 0.3566599902735796, -1.4154392022802311], [0.8073504073557152, -0.3305725375072466, -1.7479709212713486], [-0.28763303865445394, 0.43941046825531455, 0.3798595786794355], [-2.2215436524875427, 0.4849755788290111, -2.5668583878848388], [-0.28593559558929454, -1.8322779458020801, -0.2622567533401401], [-1.025191333748524, 0.12171967755973347, 0.955110229362486]]
| null |
[]
| null | null | null | -84.49099 | null | 3.481471 | 1.406606 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:11:56 |
271345534820250152707093762359088652319636112841294728211537595933157923000262743222918234804987390398323149803277295965421661007229153269303479702342545
|
PO_2713455348202501527070937
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
11907474992096261772556124685888883687585021756971830533044642746094337848707589463229125608395055297710818381051432375844881269344668394022657100578576272
|
CO_1190747499209626177255612
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu38Zn18
|
Cu19Zn9
|
A19B9
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6785714285714286,
0.32142857142857145
] | 2 | 56 |
[
[
11.63643818513,
0,
0
],
[
-1.16364434769,
5.07220387916,
0
],
[
0,
0,
18.995829726609998
]
] |
[
[
6.21467056331,
0.10654978895,
4.06352901592
],
[
1.6275314894300001,
1.83659873859,
4.6131004975
],
[
9.20839948072,
3.45561047832,
5.8982280090799994
],
[
9.84714257857,
0.97433127594,
5.85855031762
],
[
-0.04910233383,
2.62398236397,
6.5270490381799995
],
[
0.6164806214599999,
0.23571131111,
6.527498838630001
],
[
6.39318842426,
0.07691058518,
6.52781105306
],
[
8.19877739065,
1.8241101613900002,
7.47139185353
],
[
7.4542782693500005,
4.27843837916,
7.51401176911
],
[
2.32505027667,
1.8109124870100002,
7.2718974163
],
[
1.73056225133,
4.28745026347,
7.39866176665
],
[
4.65945111093,
0.82328828483,
7.95962113727
],
[
3.9702986120599997,
3.35442125238,
8.11804085576
],
[
10.40051884278,
0.93021908122,
8.27268225047
],
[
9.93210194592,
3.50963945002,
8.29019800917
],
[
1.14539832473,
0.18602159081,
8.985208497430001
],
[
6.8811478277299996,
0.18368792024,
9.0355385219
],
[
6.32044775384,
2.68010158482,
9.29260741673
],
[
7.97249072191,
4.56252175984,
9.93534050916
],
[
8.552558674,
1.7843319263000001,
10.0800280845
],
[
2.36203974897,
4.60126809978,
9.80384002466
],
[
2.94475887783,
2.07160095252,
9.90822018791
],
[
4.471651485400001,
3.80317922369,
10.78869133936
],
[
5.310582242350001,
1.32457236516,
10.8659617649
],
[
10.45780225303,
3.63146128719,
10.615248285840002
],
[
1.16932770867,
3.1334581042600003,
11.42648191861
],
[
1.71208868226,
0.31678122751,
11.39439262533
],
[
7.090897715220001,
3.0879594658,
11.78386160556
],
[
9.23459903399,
2.12913836773,
12.528911070940001
],
[
8.88353242865,
4.83210039895,
12.58008777861
],
[
3.5298275525700005,
2.0430412698300002,
12.56878984966
],
[
2.88231070006,
4.6511483238,
12.43283898659
],
[
5.794567526550001,
1.31158106981,
13.54596809786
],
[
5.27195761312,
3.90924746157,
13.34663241373
],
[
0.03873046463,
1.59379116391,
13.123912397969999
],
[
-0.44367258034,
3.9861792138300003,
13.34723038374
],
[
2.1894804210400003,
0.5474812324299999,
13.96502865593
],
[
8.33032020931,
0.40882098312000004,
14.23753893562
],
[
11.3384109905,
0.17359122308,
4.05080760084
],
[
10.715712539290001,
2.5151888645400002,
3.9710182927799997
],
[
5.58895051143,
2.84706751186,
3.78884911053
],
[
7.43060818214,
4.64060182619,
4.41811994008
],
[
7.80120141878,
1.8420598452299999,
4.511577890050001
],
[
1.03891203702,
4.32474136666,
4.72077214169
],
[
3.5240806903500004,
3.5246892439,
5.522951555990001
],
[
4.12172261061,
0.93082763477,
5.40423069604
],
[
5.85505774942,
2.4904392562499997,
6.56683256504
],
[
0.61709975855,
2.68033971447,
8.97010049408
],
[
11.04409861841,
1.05033167668,
10.77010135135
],
[
7.4841503110000005,
0.46690874240999997,
11.75547125951
],
[
1.58271019753,
3.15158770828,
14.538942279510001
],
[
7.57349126391,
2.9116482729400004,
14.35569886795
],
[
9.52796947102,
5.00997795573,
15.18742223416
],
[
10.09011948989,
2.41587821695,
15.146829066490001
],
[
3.63201163127,
4.682327432639999,
14.90801148639
],
[
3.80767193642,
1.82494096928,
15.26858740242
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8994386630327513101263145209744992652292038743933944000240540758688322399732858756735233602187316898549879944795109817070711153404170678892485708609793228
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.6711255877232717, 0.2455769712424198, -0.05622902280795132], [0.047713011113887586, -0.1273401115803914, 0.46326054605148453], [0.1511860756096661, 0.4372229727087566, -0.5004546552141754], [0.01698008708107474, 0.014092222720597597, 0.1957196591343745], [0.08777904379033649, 0.41884060533725787, 0.022038991920528824], [-0.2839846416392144, -0.6755843968168788, 0.09904973664164311], [0.7222915919248737, -0.5167415725733978, -0.015153060358714467], [-0.626616686799935, -0.1942597861074168, 0.3114116397508186], [0.06419481817977316, 0.10526872374556238, -0.2872576574252608], [0.09803415043937418, -0.33276157571639026, -0.21388605374387173], [-0.2516350072165618, 0.1879580094447303, -0.6211176089026873], [-0.4021705934359138, 0.4870926261174877, 1.0009555903059226], [0.7718136320309548, 0.6209628284232529, 0.22649577771958765], [0.16578583432096722, 0.0912027262889221, 0.03964694267399363], [-0.4949015841264275, 0.029287963410850455, -0.3831109971892818], [0.25884592636310216, 0.06612314641192937, 4.807965058842822E-4], [-0.29760275272513254, -0.1405530166271258, 0.18589289846330645], [0.10027101118867539, 0.602934759225609, -0.8748933175673735], [0.5693216841452476, -0.9463005975562727, 0.18309296587021565], [0.4593365266542621, 1.3207392599094707, -0.6161126972537335], [0.09748496255885608, 0.21458899366210044, 0.056467107067014875], [-0.029165064624854364, -0.6542874256000837, 0.02131702583040954], [0.7650146037948029, -0.1724146554518274, 0.08572781677218419], [-0.7220313961687481, -0.4950805329863716, 0.4107436836456494], [-0.38046275975045396, -0.1538430548031464, 0.9042064778004574], [0.2926050401682455, -1.1625242993383798, 0.41145896486456385], [0.16080714793597084, 1.0724991388232277, 0.642933428969148], [-0.4279757389490592, -0.15772285120624469, -0.1610786565510584], [0.5820435082688595, 0.4889798166806912, -0.13448366779402185], [-0.17390589595136155, -0.8977026123390408, -0.2410528560993504], [-0.1811641234171975, 0.602452420057139, -0.5448895083333976], [-0.0518967120463737, 0.07531381587681683, -0.05454186416003012], [0.24191571870563255, 0.3659596745611916, -0.2741789640234846], [0.2331899048999102, -0.564742547369954, -0.03720799312596245], [0.2877410250354547, -0.3797155968381012, 0.4800184897202149], [-0.9869446144815066, -0.3838715298440442, -0.41807184514870493], [0.25630978907217034, 0.38646166032547646, 0.37322201579392283], [-0.34480874206917844, 0.21951471529832026, 0.13533984552909922], [0.45982195114790353, -0.8407973890976802, 0.02926379503034076], [0.09089779331781048, 0.7432934003669335, 0.2035836387755385], [-0.12978574599962742, -0.46850971260984475, 0.14107700768541037], [0.07611908574656527, -1.2324650214291164, -0.18200795985158907], [0.2873219350329994, 0.9195503140989398, 0.2321948875321176], [-0.1244409343609523, 0.003902936341884173, -0.018208046499311816], [-0.2557636865168237, -0.36332480686477336, -0.3599119230042878], [-0.4610668798545836, 0.22173409253831658, -0.3221408580345358], [0.38928576129907694, 0.733300546357469, 0.2615656405017353], [-0.016588765005162504, 0.07916687279509589, 0.2284750138170728], [-0.16225365122051894, 0.4789504529900313, -0.35817797025793296], [-0.1204197272208292, -0.4253177313138551, 0.12837472395455096], [0.06709913760783137, -0.3956219907595113, -0.28524499697175165], [-0.029783158100868172, 0.2964236442887767, 0.007898946659773752], [0.08669969420119092, -0.240224960511678, -0.42667784549360266], [-0.06978388472785473, 0.03516807896677213, -0.3832889176075021], [-0.3073390105245047, -0.5947766452514335, 0.5199024882115483], [0.11571203523005852, 0.9519225742395164, -0.2324427419875574]]
| null |
[]
| null | null | null | -153.792371 | null | 1.52805 | 0.686241 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:47:42 |
3145799066424315042575740246574092592475227762540715614119128908034545781084297100771947273531064883172923268976402796951267159601831851838013865734108306
|
PO_3145799066424315042575740
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
11917241349642627090219868780280407930481134312753639999944469354658022701588793009053628605995123640684547205985320619976671482901157230553029953367588669
|
CO_1191724134964262709021986
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu38Zn18
|
Cu19Zn9
|
A19B9
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6785714285714286,
0.32142857142857145
] | 2 | 56 |
[
[
13.01926764622,
0,
0
],
[
3.00444475166,
4.12921575693,
0
],
[
0,
0,
19.737196120070003
]
] |
[
[
5.3606212194700005,
3.72144783604,
4.0097699244900005
],
[
7.96197068315,
3.6000599240100004,
4.40730885397
],
[
13.208681261599999,
3.3132777406300002,
5.25866997865
],
[
1.01541128645,
0.7628721467399999,
6.13619890598
],
[
11.784359031940001,
1.3027596892200002,
5.37007761246
],
[
5.00271764729,
2.6552778917500004,
6.301968893000001
],
[
5.921379502830001,
0.33289995893,
6.90704045834
],
[
7.579989557469999,
2.38492136245,
6.826880726380001
],
[
3.59479990463,
0.4310675842,
6.252702514299999
],
[
10.04503890126,
2.17427187406,
7.2759985380500005
],
[
12.605181351950002,
2.0318174256600003,
7.74438897606
],
[
8.497159133870001,
0.15085248738999998,
7.33834088042
],
[
1.91384799705,
1.67490870624,
8.24010082258
],
[
6.050038306839999,
3.5582178986199997,
8.45459742776
],
[
3.46678140479,
3.8043592883999997,
8.35097927939
],
[
6.90151055869,
1.24364003478,
9.28020879962
],
[
10.84366753789,
3.07069242029,
9.93803931186
],
[
9.57972827339,
0.98421101053,
9.508040665200001
],
[
8.45604208097,
3.1024589156,
9.14686148739
],
[
11.90521776697,
0.71530971798,
9.99477237803
],
[
2.8877718067,
2.58094969033,
10.5802591026
],
[
13.28605223077,
2.8451201405,
10.099819304299999
],
[
3.8986692133400003,
0.27015015027,
10.99921911704
],
[
7.76640803103,
1.90945053618,
11.47095924546
],
[
6.36905795306,
0.02114062115,
11.36280075843
],
[
5.33519955639,
2.4495973753899998,
10.78109235764
],
[
11.84283838221,
3.78332979442,
11.98679040152
],
[
13.05872837511,
1.6319924515400002,
12.52411143555
],
[
10.30554744659,
1.77566929881,
11.90731859966
],
[
4.02283001285,
3.41356736567,
13.05063196701
],
[
4.94794253602,
1.09935992573,
13.13640097517
],
[
2.4793688734100003,
1.2129001428500001,
12.888391590580001
],
[
9.22231154405,
2.87092810279,
13.839269741879999
],
[
10.2251813356,
0.51835003858,
14.30410940222
],
[
7.703229589,
0.90300879988,
14.126268887830001
],
[
12.62696756904,
0.45693904773,
14.85102970703
],
[
8.820290485380001,
1.343580403,
16.173792286850002
],
[
7.69737159961,
4.01876064172,
15.620368396709999
],
[
15.716742111950001,
3.8671302641400005,
3.50699885679
],
[
3.8338185719899998,
1.66509776466,
3.72340049917
],
[
1.37498176618,
1.80419193911,
3.72831126173
],
[
9.18675084965,
1.49948123897,
4.95233999689
],
[
10.74001234713,
3.43617909888,
4.6308279269999995
],
[
6.5922912705100005,
1.66279055294,
4.29825076604
],
[
2.51111949341,
2.9325401809,
5.9534105866400004
],
[
10.99382151164,
0.10802090101,
7.55348837331
],
[
4.3357799988800005,
1.5090487591300001,
8.70380804414
],
[
1.34179178474,
0.67319781232,
10.6018495242
],
[
14.471461628470001,
3.64492884184,
12.37836021444
],
[
6.63722898135,
3.08222847889,
13.22038136507
],
[
11.60812192386,
2.66507824979,
14.411378871890001
],
[
14.00571178369,
2.53266228908,
15.12123806677
],
[
2.05296863035,
0.19739889631,
15.27149258415
],
[
3.75788167249,
2.1820401924199997,
15.48071858641
],
[
6.2417485504,
1.88762198493,
15.876892239230001
],
[
10.05263788298,
3.49509237429,
16.660222368790002
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
174631175565296421468027851804204465227533355895917601055533816082101340685175381748305055984047719081907568213578828875164599049254007804970189731561691
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.12156078331340378, 0.11151804988033423, 0.11722795833096424], [0.599843777624678, 0.7145294280143676, 0.2146789823129344], [-0.33300068841717767, 0.2734487703995747, 0.1889890222728565], [0.42075762071045203, 0.3205076925771149, -0.38385867432249654], [-0.4773126595448533, -0.12416171243293608, -0.2333318298577969], [-0.03255995075517311, -0.5801254644539415, 0.15366307750147848], [0.657202543666242, 0.19021081104075066, 0.14315600263010572], [-0.3842525675027183, -0.33168479723155425, 0.017684055441027236], [-0.5859377028560914, 0.8855603151267998, -0.17454095871581832], [-0.1344630989595455, 1.2214529816713497, 0.11463782784953204], [-0.5323877707386823, 0.3677147103628847, 0.1029161633023318], [-0.3530758708660786, -0.2743609982086001, 0.04684089253209107], [0.36345901850973145, 0.5885324613252807, 0.27532773342898775], [-0.3420535466910737, -0.41091080542576963, 0.529596579900244], [-0.11221893291511527, -0.1841291209069609, -0.13737873124656572], [-0.02999398865425058, -0.46728689540022667, -0.9802885396449652], [0.5677085733014412, -0.0704688269159166, -1.688731135316924], [-0.9389714076114934, -0.22788571670932586, 0.28981179244635946], [-0.028899726660109672, 0.8465052406648627, -0.0024857436464648342], [0.16039885657161562, 0.20767580839460495, 0.2908206937774236], [-0.008124175397289598, 0.23246279660117183, 0.07511378396153448], [0.4760754441511018, -0.016240123260788664, -0.054382969913700445], [0.12962890863674537, -0.14805087101461106, -0.4847374945699476], [1.0254294180075874, 0.5378138292735389, -0.1090636737064458], [-0.9088653188093468, -0.4068145220398079, 0.8592255221258887], [0.21671375426350561, -0.13007113857798655, 0.6554773326745396], [0.2491718892880209, 0.4823078009974307, 0.597577606286248], [-0.5820954445759123, -0.33323980111796503, -0.0879651917423473], [0.15795476481496534, -0.39863789611460365, 0.23505909773294698], [-0.40058987850640765, -0.3522767716466731, -0.4728178549909126], [0.6707594624695931, -0.061099722811946956, 0.4153346475007669], [0.2830549303208841, 0.6970176365620796, -0.06951906098397194], [-0.44162367484496806, 0.4013236716763508, -0.11067884143369984], [-0.3645059721845768, 0.4812258803039756, -0.2975189347246414], [-0.4484088191178483, -0.3650885844211189, -1.0244662823332331], [0.05988821846129095, -0.6142157364941537, -0.1222349268633656], [-0.13874707296010375, 0.37414967022880546, 0.07915196039010056], [-0.02155202476430164, -0.4008007090597901, -0.24029489454889752], [0.3528249310854673, 0.8753463461467146, 0.08020405627356497], [0.9185774082282093, -0.43847458628664143, 0.1893988562997974], [-0.9465535942203315, -0.39381656131335124, -0.16801703864078743], [-0.08266717420210584, -0.4297204903335141, -0.09223271067532447], [-0.19217410629151663, 0.398164812921648, 0.20166970872751575], [-0.4609167273629064, -0.9460794825856522, 0.19803776677985724], [0.2871368155227124, -0.5445568074357429, 0.45297150082556087], [0.47319375044096756, -1.231094108611269, 0.5984075587573682], [0.6417373512443492, -0.24512702798825, -0.37098978303237884], [0.12429489563617033, -0.7186226260751578, -0.03181073095937269], [0.3369838432135195, 0.20340211881128484, -0.027003794342253685], [-0.2776828649765279, 0.04571012085675466, 0.4669855619751484], [-0.23542368032403996, 0.12239382110969527, 0.06362917523167401], [0.7970063404975674, -0.09737080552751244, 0.09755078282918035], [0.5422417851154315, -0.042323976481088356, 0.2473217226268747], [-0.6070377274827755, 0.022924994465596864, -0.29855663242397246], [0.10422691227933611, 0.1743429836839836, 0.11848111457143483], [-0.09261580521744618, 0.20849496222762492, -0.4540426228809159]]
| null |
[]
| null | null | null | -154.36929 | null | 1.782995 | 0.720179 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:52:40 |
775700476982379784194509665560157142700088825847024896307077390290994777355449475231479779998687102842452484944183932474833693709659297583575854034458388
|
PO_7757004769823797841945096
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:45 |
11923134693754820366241349702366751194437753809309953470616469034316621886876138072700136630367044985338865084239050682205703260629710545547099054622557640
|
CO_1192313469375482036624134
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu32Zn4
|
Cu8Zn
|
A8B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8888888888888888,
0.1111111111111111
] | 2 | 36 |
[
[
8.24832952493,
0,
0
],
[
0,
3.68876586452,
0
],
[
0,
0,
22.019483603370002
]
] |
[
[
0.02117237177,
0.00735026853,
4.01378108615
],
[
2.47123013115,
3.6866914906800003,
4.845419784040001
],
[
4.12036791749,
1.85934805782,
3.9797497132800004
],
[
4.92841061295,
0.01956896546,
5.65373235977
],
[
7.40531881331,
3.66922864968,
6.4934092562900005
],
[
0.8215420007299999,
1.8233322712000002,
5.6527216317
],
[
1.64312104385,
0.00249771544,
7.27824224853
],
[
4.12417799189,
0.00828162005,
8.102668263910001
],
[
5.76424039268,
1.86452870065,
7.27413054324
],
[
0.0067575902900000005,
1.8620680276000001,
8.14395994522
],
[
6.61808864926,
3.68346880275,
8.93872029798
],
[
0.8132021712099999,
3.67558935722,
9.76153232351
],
[
2.4713095077,
1.8334924696,
8.959728624879999
],
[
4.96936891275,
1.82442766759,
9.757801625659999
],
[
3.27702911613,
0.00627074745,
10.592991101219999
],
[
5.7590597498500005,
3.66459835093,
11.41772933103
],
[
7.435582445940001,
1.82226862543,
10.608501279090001
],
[
1.63955968264,
1.84148833407,
11.426212038340001
],
[
8.23072909791,
0.02002934945,
12.26452894997
],
[
2.4971703876899998,
3.67167873919,
13.0655388831
],
[
4.11326107038,
1.85525222784,
12.24530924133
],
[
6.59288924052,
1.8207022615100001,
13.08435112545
],
[
4.9306807822800005,
3.67196978654,
13.89765913206
],
[
0.8104716178900001,
1.86433819693,
13.894769825640001
],
[
3.2894912344800002,
1.84436176518,
14.705611867430001
],
[
1.63940092954,
3.67327156196,
15.55003018987
],
[
4.12081771794,
3.67284822036,
16.39114115606
],
[
0.008149325800000001,
1.86635965307,
16.35581859131
],
[
6.6081507052,
3.68473882755,
17.18400176339
],
[
0.8408199188400001,
0.0074084780000000005,
18.01422226692
],
[
2.4804483944899998,
1.8287298766,
17.20985205984
],
[
4.96729983068,
1.8213213986,
18.03602965109
],
[
6.61634236516,
1.82452821122,
4.813759124130001
],
[
3.31763815911,
1.82830124323,
6.45128147532
],
[
7.43659846578,
0.00696926109,
14.73854255214
],
[
5.79012243975,
1.85369115569,
15.52542875114
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13187975275940509481403488823475671100579780484197741345489492505649689128960718137638281229987495046639493734539731855559228580423023668637539930826665965
| 1 |
VASP
|
DFT-PBE
| null |
[[0.06090483310528371, -0.07228299811672917, 0.713410483418855], [-0.0039409886856653885, -0.024390009701173675, -0.16832197161189905], [-0.06663582461125196, -0.019489999108049265, 0.7017906346023127], [0.13910394223826814, -0.11116478014820322, -0.4765876081295625], [0.1086990911153528, 0.10309305527882826, -0.02176079843423642], [-0.02251516043865593, 0.09945288579737925, -0.2807918443076256], [-0.1282348558801119, -0.05605984414438348, 0.20002008820251382], [0.06540015188008627, -0.07689710191063255, 0.2156668005886603], [0.1614416964795657, -0.10233406528665158, 0.2763376632017757], [-0.015122207106999968, -0.14099576078922885, -0.10860087493072831], [-0.12768772488304145, 0.01962678185731688, 0.08326675572709095], [0.08857711456801821, 0.05238882141121997, 0.10274801308048777], [0.036651091932515735, 0.05943981786970689, -0.005580839014291032], [-0.07217604017745224, 0.07836983045913799, 0.08311917433972327], [0.09839307660098619, -0.06061378409744359, -0.038319224408546335], [0.03027218214054299, 0.061108978787461306, -0.02912804072279697], [-0.06399478626449082, 0.08906613860769302, -0.03503798108870932], [-0.025180881386788676, 0.007397067098551229, 0.029627863400571854], [0.07458670757807846, -0.14455108382846302, -0.180611850211508], [-0.19292281186645513, 0.12395396720472512, 0.0029649974897633913], [0.04226021309421172, -0.1287290221284058, -0.12283605105093642], [-0.09828509021998545, 0.1020147341314065, -0.3316138347526109], [-0.06192607573703363, 0.0882557265293255, -0.0847461691468012], [0.24632002038787731, -0.10798483833816214, -0.10095286805156582], [-0.07789211927842515, -0.07919001273388176, 0.09540391073071311], [0.27897304511905585, 0.11419971167518614, 0.13924175342925957], [-0.10584002312314253, 0.0440008507117714, 0.32220205031710286], [0.1970540622710266, -0.12490270469494597, 0.5746464411703084], [-0.05337972501211731, 0.028198843625328627, 0.20285087404731914], [0.010017022389974135, -0.014395098808261599, -0.7605506524925768], [-0.03576508938744769, 0.02818187433688565, -0.1525950407712949], [-0.0025289381988651332, 0.031375185889336334, -0.7689957017076972], [-0.04602379558251874, 0.07636282643510982, -0.2297410255790911], [-0.22549561814317595, 0.1394777808048755, 0.029805783818792137], [0.26805562199988026, 0.00857720397663083, -0.2824136969060844], [-0.48115954581278947, -0.09056406397843196, 0.4060797004281409]]
| null |
[]
| null | null | null | -118.298886 | null | 0.76964 | 0.297964 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:37:27 |
4200683130979389608764554075293359707853153939352627316439725834825197695067107038536385696221448575174139103244527017587978779984118575399597725016429075
|
PO_4200683130979389608764554
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
11923296427900188178928099552700063047884769396331879659963464484421425037114696687183848676046045259239805582521867457843380185133379886229205709181161348
|
CO_1192329642790018817892809
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu24Zn4
|
Cu6Zn
|
A6B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8571428571428571,
0.14285714285714285
] | 2 | 28 |
[
[
5.13187916945,
0,
0
],
[
2.5659369388399997,
4.444335368660001,
0
],
[
0,
0,
20.567808214579998
]
] |
[
[
2.5886597992200002,
4.43722852155,
4.0008480002699995
],
[
2.54623038736,
0.0051224333599999994,
3.97436798319
],
[
6.39945917171,
2.2087107132200003,
4.0200200829799995
],
[
5.12620110024,
2.96583070597,
6.08058240328
],
[
1.26760116934,
0.73848767058,
6.06970781593
],
[
2.55787757313,
2.9443196609199997,
6.0917321626700005
],
[
3.8550385696900005,
0.74871137022,
6.080407774869999
],
[
2.56117963761,
1.46511119282,
8.16465076592
],
[
6.39236819991,
3.68559080252,
8.204360208
],
[
5.12564017262,
1.46539165663,
8.20445016809
],
[
3.87337984451,
3.691009575,
8.16522227708
],
[
5.10697080806,
0.023881758010000004,
10.30743131671
],
[
3.84912237083,
2.19886802102,
10.276680841240001
],
[
2.57110170636,
0.00878962997,
10.29014839589
],
[
6.410899978450001,
2.22358058692,
10.293572171080001
],
[
5.15451736151,
2.9702017079900003,
12.3645910289
],
[
1.2621400627000001,
0.73896922165,
12.40253831157
],
[
2.57628234919,
2.95441106631,
12.395071624100002
],
[
3.87049053809,
0.72826926271,
12.38144002458
],
[
5.12946083056,
1.5062494128000001,
14.4960101495
],
[
3.86923109683,
3.68501929136,
14.45469200934
],
[
3.8411317981299997,
2.21553180475,
16.59201145349
],
[
2.56652961708,
0.0025294660600000004,
16.563478229650002
],
[
6.39715195999,
2.22458073145,
16.55501139765
],
[
3.8433120073700002,
2.2456578513600003,
3.99216949747
],
[
2.58446871738,
1.5016984906000002,
14.498317361220002
],
[
6.428442196,
3.7285282242999997,
14.4823573829
],
[
7.69375202893,
4.4426314187200004,
16.561239810940002
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12633250844285331667451780428073025283615760584566342181419840942240852276249213466822316232193041566345741200738940851541085544931775433993971339679971354
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.2809096008850026, 0.028895098672352498, -0.025337204528808808], [0.22368607493012058, 0.023218100356884607, 0.0866061060043236], [0.06469875462444331, 0.13704705879063483, -0.1095197876109585], [0.12665105562543427, 0.07628672174754737, 0.1706421361408294], [0.06743698071410514, -0.04839178265160657, 0.19868311396155217], [-0.11014867972507236, 0.17162686909138386, 0.1578411220044836], [-0.06085803900685005, -0.22417664163238113, 0.1186646914191361], [-0.013871107749977019, 0.06959619411325818, 0.08658913671588063], [0.22633688347325798, 0.040933009049626344, -0.08891495767429197], [0.046019167594761566, -0.05101790859337238, -0.14692575576875563], [-0.27028579787797663, 0.025393768823618722, 0.15633085533305888], [0.2511367272013726, -0.2836226301524309, -0.1818608926850833], [-0.10819206934551119, 0.2779826557390204, 0.008409053754786809], [-0.19581376155210373, -0.04314415875583213, -0.025521809818233893], [0.1017499103875237, -0.022488935174698604, -0.04460197489934223], [-0.1621888593919185, -0.0609351721361363, -0.0744967189272445], [0.1810936751591161, -0.003929161605841497, -0.1597679075740541], [0.0818619043323574, -0.04284076844730622, -0.27427460910379947], [-0.14379415071973395, 0.183522854510771, -0.05501803267815722], [0.12387991940061033, -0.028007039243836823, -0.2517990436715105], [0.03323615118858256, 0.18936388928118766, 0.010936963511928126], [0.017912883724576438, 0.0991968038081489, 0.14853166752049535], [-0.1028169186759835, -0.0347212210377738, 0.21596761979287665], [0.05512499061743415, -0.006964093132824421, 0.2970587070532335], [-0.018212160266207082, -0.20125473249195572, -0.4859927076938658], [-0.15631388604461588, -0.11996001377028317, -0.19933463179359004], [-0.17795692790147533, -0.18921065146433896, -0.37379382939236494], [0.2005368801687317, 0.03760085786446041, 0.840898690607476]]
| null |
[]
| null | null | null | -91.302038 | null | 0.865297 | 0.279416 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:54:05 |
7206276502348151036119597952789105041541477487633461219432766233545268404979731923203822944245228055268378926299153596152181261902442530710076693047231244
|
PO_7206276502348151036119597
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
11962226552922546772028093150315810872163971247681577853288880776575971962839130876937320372071088343025402331755866596401970296723739581620464353381942007
|
CO_1196222655292254677202809
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu52Zn16
|
Cu13Zn4
|
A13B4
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.7647058823529411,
0.23529411764705882
] | 2 | 68 |
[
[
18.03314563644,
0,
0
],
[
0,
3.6066270105800005,
0
],
[
0,
0,
19.828537362040002
]
] |
[
[
7.33992841142,
0.04515996518,
4.65704864735
],
[
16.63663165813,
1.8439225482700001,
4.721957498169999
],
[
10.06062845568,
0.02162217222,
4.984069449810001
],
[
12.6371701016,
0.19719251728,
5.253097744840001
],
[
1.11018159538,
1.75642842309,
4.96391838965
],
[
3.45680112657,
1.89479762505,
5.43957971964
],
[
15.11823763318,
3.5525980388800003,
6.05628788721
],
[
17.592510532080002,
3.54488263822,
6.22261880185
],
[
5.9988721827100004,
1.88544177569,
6.00774118923
],
[
8.437721973230001,
1.78887755673,
6.162821800850001
],
[
2.07356949096,
0.0569923629,
6.669080144980001
],
[
4.528490386970001,
0.0171982525,
6.82062056247
],
[
10.89315087916,
1.8590199680800001,
6.596328891020001
],
[
7.1466412204,
0.12561074449,
7.44184790162
],
[
9.67831924026,
3.60439917541,
7.62366782705
],
[
16.27574881944,
1.7235400725399999,
7.3977674575200005
],
[
0.76982024075,
1.78485051976,
7.67778146707
],
[
12.29098779997,
0.07566172746,
8.38290981957
],
[
14.899211272879999,
3.60435154948,
8.55372815517
],
[
3.12740961115,
1.7345892883,
8.21455215702
],
[
17.29971160621,
3.45374777528,
8.92553849891
],
[
1.77476969791,
3.5986099790300003,
9.30741908096
],
[
8.4558780361,
1.7195077438000002,
8.76832001221
],
[
10.830178816160002,
1.9044021876000001,
9.65920007525
],
[
4.298092012940001,
3.5762099166200003,
9.66476172552
],
[
6.930969842280001,
3.4593888021000003,
10.077630912690001
],
[
13.29304795071,
1.9065083120600002,
9.73862954295
],
[
15.79871162925,
1.72753006712,
10.10482002695
],
[
9.42746817518,
3.52577934852,
10.53577119221
],
[
11.901719907,
0.0917592918,
11.052200318279999
],
[
2.9234383365,
1.86910078993,
10.78528873125
],
[
14.43656769709,
3.6006314351700004,
11.37839031285
],
[
16.89845256242,
3.59637156032,
11.74616832785
],
[
5.358721474039999,
1.7705204066,
11.16136953338
],
[
8.12459735879,
1.81194967393,
11.41158029429
],
[
1.3691396520999999,
0.14371918143,
12.11575083642
],
[
10.610152311330001,
1.7588308866700002,
12.351970157450001
],
[
13.00745112381,
1.8769220259900001,
12.44404166368
],
[
6.6276985035800005,
3.55867828261,
12.50101815127
],
[
9.02535186465,
0.02387117447,
13.426411138250002
],
[
15.54570152201,
1.86514254597,
12.87099225082
],
[
0.06210950449,
1.7303982064599999,
13.26126028832
],
[
11.70298219288,
0.09825229359,
13.798978205100001
],
[
14.235739733820001,
3.5479889072099997,
13.96912977768
],
[
2.57286915754,
1.8459281291,
13.41800780749
],
[
4.991070461520001,
1.79090959641,
13.795977771510001
],
[
16.7303012789,
0.02779766781,
14.43566809619
],
[
1.17863064033,
0.11893253075,
14.75286208176
],
[
7.43403195733,
1.93179238912,
14.25702852453
],
[
9.860509589589999,
1.78297194141,
14.95639943127
],
[
3.59387913665,
3.4998179249,
14.93209962343
],
[
12.77632248552,
1.8276186049,
15.19801106593
],
[
17.833132605750002,
3.52559942834,
3.5145978385100003
],
[
2.61328240503,
3.56998150333,
3.90018795133
],
[
8.81887758279,
2.01151819594,
3.7799801040100003
],
[
11.54013855467,
1.90522241195,
3.97983967337
],
[
5.09503786671,
3.1169901160199998,
4.24939185363
],
[
14.155860465670001,
1.8516696995500002,
4.40069943324
],
[
13.47239132778,
1.8061710610900001,
7.07939869901
],
[
5.85657119564,
1.79615903225,
8.55643754141
],
[
0.31815179594,
1.67715241672,
10.455902507600001
],
[
3.93064208768,
3.5668487754900005,
12.41974185584
],
[
5.97277846484,
0.09327802979000001,
15.197910522299999
],
[
15.268291063300001,
1.7800985103,
15.49691140261
],
[
8.54050931371,
0.03526964705,
16.04873188644
],
[
11.24033861709,
0.08458894345,
16.30854191813
],
[
17.96028854708,
1.82543839566,
16.075121943430002
],
[
2.49418053764,
1.7618524873399999,
16.2434584389
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12314667315488719773187769093987712412704518306801163637052471304341251695605394598663654334283756480750979489426066524862202861463774338477752140013854570
| 1 |
VASP
|
DFT-PBE
| null |
[[0.4177088052201976, 0.4785005097358615, 0.5565278691009686], [-0.44845767009972964, -0.5572817168845262, 0.3089387516259015], [-0.11231612065801594, 0.6420685094794181, 0.26968878745730107], [-0.2560917594267212, -0.7965276008751307, 0.6274384117372643], [-0.582394721117543, 8.417795509439251E-4, -0.056163202537627056], [0.003942017127389206, -0.8730524068817416, 0.430523703319815], [-0.15899400517688209, 0.17954689880649585, -0.6205478521876929], [0.4890836892947967, 0.2194200986597291, 0.21622884399072606], [0.3399149021263969, -0.6826693318522518, -0.05369699928391474], [0.3033286020224817, 0.2571747085619001, 0.48865380065424135], [0.014019203358206615, -0.42720183655188715, -0.2482329219941763], [0.20671678648714592, 0.3114666613830428, 0.8854194186106368], [0.9643224961035737, -0.28272994273615804, 0.19673370267405774], [0.05330413454541678, -0.9409136198069211, -0.38424176886461825], [0.1737727127481273, -0.014688204699549342, 0.37602554793304704], [-0.1303961261627126, 0.1329980837239687, 0.08319270792297616], [-0.771229477131827, 0.1068700075095449, 0.1889787378556183], [-0.7908022657986434, -0.08068279589600162, -0.33706766121401055], [-0.7522783814870576, -0.18064784567184156, 0.27482174010086996], [0.8762745148024592, 0.4145499464654948, -0.33745075575613226], [0.18508711437269612, 0.3644566069818336, 0.08545579393623469], [-0.06431411741973589, -0.23421063331079825, 0.08544293841468698], [-0.1673490657411685, 0.513744693390196, 0.701693446859412], [0.10244770809713331, -0.6608375709390719, -0.7327667851028081], [0.26346003015700553, 0.14174189525985784, -0.18343080897648942], [-0.0173050746658008, 0.6839924221299418, -0.5350545201285389], [0.47961276946016923, -0.24596160844712722, 0.4551296857829901], [0.19268986981601066, 0.21533101436583416, 0.18980766188501452], [0.08582911828198013, 1.0111633886356648, -0.0839429561605004], [0.1835357100323187, -0.21435193784476067, -0.07276482306433726], [-0.5799444587105498, -0.367684885552894, 0.1471756671076431], [-0.10158073172395587, 0.22197269101824205, -0.4381537124688107], [0.12443990591922849, -0.07611600042139381, -0.12882878097561604], [0.53665271856735, -0.13845396706881602, 0.10446191121322823], [-0.42065683342151805, -0.7399293674883292, 0.9836952528551078], [0.3807059862181366, -1.015677219361496, -0.4742165357353033], [-0.9454223083241333, 0.4976938034065897, -0.1674909906990552], [0.4011539787919211, -0.18853085148489618, 0.3107930320539429], [-0.193204090677919, 0.3162607424786141, 0.39717390932075064], [0.20814683470411294, 0.006997003267986553, -0.8344395623610457], [0.20669570343180768, -0.5786887313657697, -0.3344379357262114], [-0.42695449631730925, 1.002098189061083, -0.10192577392229636], [-0.259895965363119, -0.45146791902534095, -0.2663288683455921], [-0.4827304905459193, 0.566879649272045, 0.3731736790329035], [-0.6089254322668409, -0.20219061446062886, 0.2021818727059764], [0.4393307640217188, 0.03659812718373918, -0.05306090807773415], [0.002236860749301206, -0.2506836986220314, 0.08679379661892014], [0.04134284307656727, -0.6272373513802583, 0.15801184333063717], [0.4023356583325864, -0.5001466369178924, 0.05814089597252646], [0.9094196488984839, 0.3643095398153278, -0.03544678667392644], [0.059101974763433124, 0.5558465264589401, 0.2830878404560463], [-0.24998692935414557, 0.13501588638609696, -0.13261807450701846], [0.31492993888799536, 0.3472687746725479, 0.2946428974439882], [-0.4185037906727079, 0.28991257973529355, 0.057476008398079], [-0.004221753276267334, -0.8027764127890407, -0.6521086718081781], [-0.2034730812902282, 0.13493566793163927, -0.07212770341643286], [-0.24499898699363484, 0.7301267751977708, -0.8135935628401441], [0.2982696971830276, 0.22111497062057897, -0.0147658520496975], [0.34801490914317684, 0.22584991631703077, 0.13572705383811617], [-0.7317383433789915, 0.11721613125114036, 0.2049190703539144], [-0.050850786813252176, 0.5523318268677966, 0.05369699928391474], [0.3654027733677449, 0.45145969149155035, -0.8923526584917467], [0.4874294407820376, -0.18121503128252645, 0.31369992258631063], [0.07275916663485628, 0.04702395515893043, -0.0754541981721178], [-0.3049057174059545, -0.10992087988324696, -0.3279299564978997], [0.04505397503695964, -0.16395212272740212, -0.38694862748170367], [-0.4687657945990751, 0.1455461011962556, -0.4426325761760322], [-0.02978418654259199, -0.0538980596409209, -0.2953278396320501]]
| null |
[]
| null | null | null | -201.240857 | null | 1.300809 | 0.674332 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:06:05 |
8662765869347273678210816990747184128144723087429842439682021026342198241302520025136788327861302619928880688592595890511697557994461198546080803773446346
|
PO_8662765869347273678210816
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
12005500122995577535808775531256168611700474249658733797556635919967594475403461681386355934559527406551963990607434148991984475465261094215691007737409835
|
CO_1200550012299557753580877
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu13Zn17
|
Cu13Zn17
|
A17B13
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.43333333333333335,
0.5666666666666667
] | 2 | 30 |
[
[
7.77899715186,
0,
0
],
[
0,
7.77899715186,
0
],
[
0,
0,
7.77899715186
]
] |
[
[
7.08322994049,
6.72697740055,
0.14266082743
],
[
3.68761225866,
7.43555069532,
4.48764850611
],
[
0.88912848717,
4.86892053461,
6.023621791
],
[
3.11704832549,
1.6960122850000001,
5.93014796572
],
[
5.44124133542,
7.67825772637,
2.09185784808
],
[
4.10448202395,
5.29344749109,
0.5390726098999999
],
[
3.0035716096100002,
7.2501799922200005,
2.1323716392
],
[
2.6855573996900004,
3.22754048309,
0.0981094158
],
[
1.70711971023,
0.49220869478,
4.2273304645000005
],
[
6.22738139485,
5.45323248624,
5.094730944049999
],
[
3.58124768166,
0.48095839176,
0.07701112881
],
[
5.05123259465,
3.31753761548,
6.877771678469999
],
[
7.56047880148,
5.7559111467,
2.55361240651
],
[
1.16640135986,
0.81257774235,
7.4042922099299995
],
[
0.8101117775300001,
2.4685577873,
1.71928019769
],
[
1.60805777583,
3.4096408723300002,
4.10466194413
],
[
7.43711176747,
0.69819084203,
2.95759142008
],
[
0.23551022385,
7.14659888624,
5.859381125510001
],
[
5.19967203492,
6.92727089505,
6.351478693120001
],
[
2.82276770402,
6.290840300689999,
6.616040734269999
],
[
1.7908302198600001,
5.97560956179,
4.09235857888
],
[
0.08806034457,
2.80502969098,
5.7031521998
],
[
6.3037680948,
1.46966211502,
7.658482381880001
],
[
3.50034181013,
1.7784104356700001,
2.5261322449
],
[
5.28238769179,
3.14199902104,
1.67804143408
],
[
6.92068793317,
4.2783378355299995,
0.10977776865
],
[
1.3186402909900001,
5.410919493320001,
0.93855891074
],
[
5.59823756778,
1.54288962828,
5.03280135974
],
[
4.24576169941,
3.76759207044,
4.575391344480001
],
[
4.87586862862,
5.21073183422,
2.87164249174
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2926586131994291257723805358767541752579028010486377506293052523855614417195478214167917543748911084975016166114081056038684360353442801005180759024519114
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.3597386305738247, 0.3517157566863311, 1.2292624539011514], [2.632665288466695, -0.45174868361594295, -0.07209582172299454], [0.2216487318752398, 0.290498791517869, 0.8144445983666023], [0.07865573725835902, 0.7100783322336891, -0.7621915312629263], [-0.596955399043339, -0.2528259427327414, -0.5540256703869226], [0.32683466606203493, 0.1185957858236404, 0.2793576823237633], [-0.6534487313743113, -1.2246200679598431, 0.09465006294715551], [-0.19538798667844365, -0.1028667980995886, 0.012160809163269936], [-1.5559217706492756, 2.3113605535536217, -0.41735090750030945], [0.8369134789276866, -1.4825913046368393, -1.053275506121647], [0.9198711879167707, 0.39702581371252105, 0.6832935959786084], [-0.9021043429169762, 0.07881206040037915, -0.5797788795930152], [-1.2093523363489231, 0.3359327757717789, 0.8249732705141752], [0.5610848943792002, 0.9254242590045186, 0.9327966435016982], [0.27648781569345293, 0.5669624388308122, -0.2787426741729209], [1.020596256126511, -0.10299792441937522, -1.0954971526512154], [-0.00994194614413552, -0.22587871268529766, 0.4131615501383423], [-0.8355795900118963, 0.17451113390582762, -1.6120572052603594], [-0.3958117382575555, 1.1843354914170832, 1.1645282180372365], [-0.7468543798356486, -0.06640596788597894, -0.39691268512290123], [0.06077113568118754, -1.0015284323460885, -0.9108882636800941], [-1.5107639229982106, -1.87750984125726, 0.781274267448344], [0.4615379061640916, -0.9055511653543477, 0.5441803977648259], [-0.4942156134966418, 0.010602205730825808, 0.5359297240355069], [0.18425510501812845, -0.289466750248019, -0.3113427341553229], [0.585849771088705, 0.14650512310371464, 0.22359762894187238], [1.5080822612033586, -0.37418052348052, -0.6799233924496613], [-0.07061897940759383, -0.3540276936814709, -0.3386319210759357], [-0.44797070294350244, -0.531721854722511, 0.6230397664845007], [0.30941492014402855, 1.6415621698749354, -0.09393786705341248]]
| null |
[]
| null | null | null | -60.4037 | null | 2.81735 | 1.253459 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:06:57 |
5378080280256201427517793127761241019920494980405087354420336262697588759606603235683308755097214098549206123312620341890680709339762465129698304928437787
|
PO_5378080280256201427517793
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
12005938515455637113815102073822541316009759424279164786154565874464707742221008221259627514317588267581553175365723396632701338191253852132036163190213792
|
CO_1200593851545563711381510
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu35Zn
|
Cu35Zn
|
A35B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30
] |
[
"Cu",
"Zn"
] |
[
0.9722222222222222,
0.027777777777777776
] | 2 | 36 |
[
[
8.11420961428,
0,
0
],
[
3.24568596242,
3.97513528984,
0
],
[
0,
0,
20.589610306980003
]
] |
[
[
8.10834104135,
0.01244095127,
4.01973961917
],
[
4.07902861025,
1.66264238338,
4.755607863600001
],
[
5.65968030925,
3.63486918707,
4.74081207468
],
[
1.64524833539,
1.97865101247,
3.97469078116
],
[
8.120517404120001,
3.29494175758,
5.46538768193
],
[
0.83167044851,
0.98275048201,
6.19692196673
],
[
2.43381202548,
2.96823846132,
6.2266775894399995
],
[
6.4939225579799995,
1.3067814344200002,
5.49042833757
],
[
4.89243186872,
2.62924238335,
6.954650513030001
],
[
5.69931037478,
0.33176222838,
7.7245025044
],
[
7.27979802891,
2.34370905769,
7.70955854592
],
[
3.23220782423,
0.64287067845,
6.94314091328
],
[
9.72273835764,
1.97191988103,
8.45686759709
],
[
5.70304107263,
3.6482309063200002,
9.17827872588
],
[
4.04980745631,
1.6526515216200002,
9.183258281450001
],
[
0.012409200649999999,
0.00967864733,
8.41805246414
],
[
6.51344918928,
1.32240803123,
9.89947818387
],
[
10.523520744659999,
3.00050238301,
10.650851314399999
],
[
0.8006077586100001,
0.97824189397,
10.67376997027
],
[
3.24843768282,
0.63897064396,
11.39926105373
],
[
7.297880007000001,
2.31844085594,
12.1306418772
],
[
5.6616276806100005,
0.31329924285,
12.16232899596
],
[
4.877519660860001,
2.63568775921,
11.410611900380001
],
[
11.342078187110001,
3.9651603033900003,
12.88607908709
],
[
4.04456860401,
1.6541279254499999,
13.637298756289999
],
[
5.69205006634,
3.63962119653,
13.606717617460001
],
[
9.7194997944,
1.98381048822,
12.87613055949
],
[
8.09901165084,
3.29546035104,
14.36809219329
],
[
0.83083964062,
0.99394257556,
15.09648845848
],
[
2.4481421386399997,
2.9651586511800003,
15.123979203630002
],
[
6.4697021266900006,
1.32983238454,
14.384539014449999
],
[
4.84807096081,
2.6316818893200002,
15.85253951369
],
[
5.67466131012,
0.32315251859000005,
16.56888112682
],
[
7.2811897644200005,
2.30187761584,
16.61378179527
],
[
3.23602848217,
0.68171756202,
15.84494053197
],
[
8.1278412138,
3.30711812035,
9.91739082532
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6994834689975416025831170124154828779091938224178657075161785279784116860512008090401298250431580660998650991916201611699814026392608800136262188175868557
| 1 |
VASP
|
DFT-PBE
| null |
[[0.06892205056329638, -0.11368909035931117, 0.3105040399295504], [-0.16443600455845786, -0.07073005111376604, -0.07030890422786312], [0.1513650244696102, 0.04354216570294917, -0.0672127804183131], [0.07415373361235165, -0.03614972659215512, 0.48447164238434093], [-0.06619205200742509, 0.06398398762639074, -0.17245270779560862], [-0.22937592876713617, 0.14245203427015324, -0.06213793473213986], [-0.056965901303065954, 0.07303993122545822, -0.21752365212101124], [-0.029205173852083214, 0.084579047366681, -0.2497226198311247], [-0.1523168472850025, -0.010152776697517933, 0.06914316553391694], [-0.08455282210272368, -0.040188931462444996, -0.24971490651819608], [0.24839593000740126, -0.1968807698405635, -0.2211267977004029], [0.18832413469840903, 0.10265596754620619, 0.038793850264087715], [0.19679695184007245, -0.021020834613950344, -0.24760608676351004], [-0.29780175619869104, -0.043885151017842024, 0.031384956085712595], [0.0299888464456315, 0.18376865208276316, -0.05469972996463597], [0.044500159168684376, -0.14712990145093324, -0.017435172543863606], [-0.14661208104299156, 0.03654619087668644, 0.17783505755720302], [0.2954219420497793, -0.19731991445663322, 0.11087681646553454], [0.14563403296364194, -0.11921387929965419, -0.016963117792631766], [-0.14700700266493716, 0.28590268545413244, 0.04719004849732682], [-0.0730440449923535, -0.17984977489415985, 0.2269066401882524], [0.10452413193751912, 0.19322568795411915, 0.07946203556983127], [-0.1546519242189282, -4.160046772838335E-4, -0.06713718995161258], [0.015503244765674036, 0.038475033329704554, 4.1806156073146675E-4], [-0.02226987708752566, 0.050251719509128975, -0.09037071693435443], [-0.18334082032565546, 0.03378585328996256, 0.1341159998777574], [0.08393010063895269, -0.031979909622940526, 0.018184906560525942], [0.13267875256872363, -0.04505397503695964, 0.27809989809553554], [-0.10666997559426257, -0.07274476845072285, 0.2577568065775804], [-0.09315573712244993, 0.1333981475545334, 0.14013186974122288], [0.21161782552199412, -0.16177799692325373, 0.1271467645363139], [0.17110699179999456, 0.11895574042697621, 0.008148857998661196], [-0.1140608720424709, -0.0017411518384215822, -0.33419573770025257], [-0.025968153526370323, 0.12505697095351848, -0.5323857138552347], [0.05039107336270613, -0.2768020046400789, 0.060255886377555405], [-0.06562280951329257, 0.057105769377505014, 0.07016697926997642]]
| null |
[]
| null | null | null | -125.647239 | null | 0.547493 | 0.252255 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:49:39 |
502427630028468096218854128395070365199835427939999492799553846709841763377560138019798574986838316090504635598023621517366564253852719069867189165983730
|
PO_5024276300284680962188541
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
12013336167483982483186675351555302943306407942104670614090711674767641952003060615893774785223289164289544187264286216851112104191821006899070487529117798
|
CO_1201333616748398248318667
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
7.0576230654600005,
0,
0
],
[
0,
7.0576230654600005,
0
],
[
0,
0,
18.93773138378
]
] |
[
[
0.02164863107,
0.0507480743,
6.49782788424
],
[
1.7271278926,
7.03071970678,
8.5048798263
],
[
7.0173103616,
1.7610481383,
8.54249901923
],
[
1.77948995675,
1.6779408904500002,
6.74896999667
],
[
0.03652908831,
7.03855152638,
10.422479688280001
],
[
1.7217302872,
6.96399048708,
12.37562966112
],
[
6.990301167519999,
1.5978499515,
12.2031920439
],
[
1.74206126754,
1.7675517236300002,
10.5093493846
],
[
0.09602975019,
3.4863503702500003,
6.67532972535
],
[
1.78726885865,
3.6633283261300003,
8.34440160928
],
[
7.04143024926,
5.348899948920001,
8.37709945611
],
[
1.90386771883,
5.38101040928,
6.624269436620001
],
[
6.9087602835899995,
3.5711509845,
10.35750204445
],
[
1.56396145642,
3.53454251964,
12.28245746673
],
[
6.9725525709400005,
5.12118979405,
12.27326037047
],
[
1.71914261167,
5.13511244092,
10.31452228851
],
[
3.7113617224200004,
0.17235824067,
6.71950012954
],
[
5.3268015174,
0.08360996600000001,
8.46045012538
],
[
3.62928107795,
1.85325193878,
8.592739083609999
],
[
5.34141738614,
1.85083889166,
6.7876475436
],
[
3.51837087052,
0.09344736643,
10.37919830145
],
[
5.17691742392,
0.05073219899,
12.22968264452
],
[
3.49508179075,
1.85302968444,
12.19839240851
],
[
5.34349175998,
1.7322873683500002,
10.41348897105
],
[
3.51595253163,
3.4535678551,
6.676059989610001
],
[
5.238508334950001,
3.4584204081900003,
8.555320977940001
],
[
3.51941864098,
5.24792768555,
8.523422188380001
],
[
5.34568784453,
5.28812926224,
6.720680194250001
],
[
3.60182208342,
3.57211937841,
10.531151477
],
[
5.32918810567,
3.37774737454,
12.354441414040002
],
[
3.65657073584,
5.21485941482,
12.439908791310001
],
[
5.20049755104,
5.432001905000001,
10.30272164141
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3106453988537863967943062284693684357590784866183019392659468299907392205795901630325630109781466641207616962508319933720283775202030105751439401375410857
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.21345770776590212, -0.17831893938825877, 0.3760229768287375], [0.42098079256452026, 0.24926907703092158, 0.1800446646008231], [0.9666956253812806, 0.21211764819976903, 0.08132505775252513], [0.1401041018146798, 0.22115867939384118, -0.09157090842604847], [0.0651929208727372, -0.5761438523201853, -0.12999400544870027], [0.3491708776407468, -0.24210495198281481, -0.5036196846192211], [0.4946609287630544, 0.5117016939058343, 0.4825366292809799], [-0.14802001776289653, 0.3407736509657839, -0.6142095658438109], [-0.241240032493085, 0.27628469845299913, -0.27061901299649327], [-0.30714360659697953, -1.069154132116514, 0.9134192587624068], [0.0319351724079545, -0.2057577645796869, 0.5103395228426391], [-0.14319096964871547, 0.28957576507074356, -0.26087195655902096], [0.4601289410024629, -0.07471114902666028, 0.030407936448086783], [0.8259333208633582, -0.3919165152286, -0.08279778630103056], [-0.5151778269323346, 1.331564123273503, -0.16420666205404674], [0.1746700281521573, 0.7616567415665415, 0.589063651475632], [-0.7377907229236524, -0.7156226615667847, -0.2646489087897376], [0.05298583183189553, -0.6972906878397529, 0.4193358000272756], [-1.5017352331048242, -0.5918898093326801, 0.09388181697946446], [0.3853447726134116, 0.11535670861447986, -0.9088992573862327], [-0.6207525120907323, -0.5699397776212614, 0.1452807632315109], [0.11922467793775426, -0.43921866387382286, 0.16749973245370764], [-0.3837578870335625, -0.4352056842674902, 0.509762567035578], [-0.32019967428083185, 0.020508156414627745, 0.03138804141088405], [0.157883802336022, 0.26420770729022025, -0.31276764016367087], [0.7214503265947917, 1.3618609880154173, -0.08768288448915963], [0.38225790477937593, 0.6521827196122929, -0.15857902894132206], [-0.4700698587048745, -0.19605698801978638, -0.3164345491299391], [-0.3166448654624596, 0.02276712866099101, -0.3340995783990757], [0.08067611102479683, 0.20509390544696326, -0.04516196141796039], [-0.4222406336761957, -0.029616036320747968, -0.4758738695732338], [0.5121274687794944, -0.42313280687160665, 0.4917278129667293]]
| null |
[]
| null | null | null | -108.483033 | null | 1.616897 | 0.755588 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:46:05 |
2605135381621266400198789362506173019252258549423343409757628617992665297970907996798634949550011647751799630636409945264755760114423099029410773437253237
|
PO_2605135381621266400198789
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12020774027012547390892151773473713789089510150196895600016581042664557210666101049749594059415530125052518662798742522967147249893859998592981266365606830
|
CO_1202077402701254739089215
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu25Zn7
|
Cu25Zn7
|
A25B7
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.78125,
0.21875
] | 2 | 32 |
[
[
7.27757548551,
0,
0
],
[
0,
7.27757548551,
0
],
[
0,
0,
18.453857226750003
]
] |
[
[
0.02389234155,
7.269172154750001,
6.50768115998
],
[
0,
1.81755895013,
8.30276067115
],
[
1.8145691000800002,
7.2683625139400005,
11.94813931344
],
[
7.25748792659,
1.82762918844,
11.96103006516
],
[
1.8108913199299999,
1.81477018734,
10.11728743707
],
[
0.012821958710000001,
3.63951006936,
6.5058607911
],
[
1.8259516973499998,
3.6193590092,
8.329002558580001
],
[
1.8001225679800001,
5.44858102041,
6.4715701215
],
[
7.259742220610001,
3.64829969933,
10.107968630099998
],
[
1.7922113718300001,
3.6202215677100003,
11.98514995282
],
[
5.43917225335,
7.2589484551100005,
8.341279464980001
],
[
3.64582844274,
1.79313743158,
8.32174754191
],
[
5.46663124788,
1.83367768155,
6.52716016535
],
[
3.6686783056000003,
7.26910865351,
10.16238919278
],
[
5.4459192601,
7.25611206639,
11.968570837409999
],
[
3.6157076879,
1.7926400052,
11.955262035859999
],
[
5.47511924696,
1.8333813424299998,
10.12788156061
],
[
3.62159742791,
3.63462047388,
6.49687007387
],
[
5.48642246768,
3.66003155342,
8.29959090092
],
[
3.6380389573,
5.433017924840001,
8.3358077748
],
[
5.4489884867,
5.42953064841,
6.4770418116799995
],
[
3.62059199161,
3.62522758213,
10.13201972475
],
[
5.4362723633900005,
3.64484946529,
11.954838694260001
],
[
3.62769883872,
5.4758177606,
11.956727856150001
],
[
5.4319013613700005,
5.44827938952,
10.143180067680001
],
[
1.8064991508300001,
7.25617027586,
8.307861937430001
],
[
1.81433097043,
1.844181845,
6.48410103286
],
[
0.019780636259999998,
7.2766494257600005,
10.143910331939999
],
[
0.02447972802,
5.44334216811,
8.3171807444
],
[
7.27653829859,
5.4799506329700005,
11.93042775925
],
[
1.7982916155600002,
5.48774011841,
10.11480030517
],
[
3.6610581568000002,
7.25464095433,
6.48484188066
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2207754174302665793966727209035255932639822505580902956489459120503251986240767916193022305878735437174940193091994190214078680197589687031479748804142856
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.27157803490395227, 0.012356213090795097, -0.07938490244054502], [-0.19816375089102478, 0.05789921216742956, -0.10259014727588192], [0.10434775418188456, 0.19177404246095195, 0.06221506786142611], [0.03806108553586835, 0.0266278988921987, -0.11920513754500175], [0.09801615270920738, 0.1422396610541851, 0.357919831385255], [-0.07069971208291344, -0.0061418539746330115, -0.03567201541144229], [0.10184915501387203, 0.029246825741897787, -0.20247189327209272], [0.14745180371048786, -0.09939375039825979, 0.01538805929260657], [0.039756985938442006, -0.33237796695340666, 0.38736771748415894], [0.1061531836280447, -0.014677920282311175, -0.28226560129785483], [0.14214298753214633, 0.064851992441292, -0.2753848119446596], [0.16834768265499447, 0.2717806379235441, -0.03230695409111422], [0.030642935381978882, -0.045167103626579476, 0.07562491949827137], [-0.05301771352533385, 0.16178776711963, 0.08897512151513524], [-0.030597169725269047, 0.16387087583122062, -0.11821114861893296], [0.06616274141829631, 0.10046795777878627, -0.1960960688052914], [-0.1739110381599806, 0.018801971594815926, 0.28282970158336823], [0.09435387173069631, 0.06669187468519998, 0.18259262897157882], [-0.31770570310057644, -0.19271969462600136, -0.12554908031836473], [0.0834858138142639, -0.0836771039748938, -0.30518493933397073], [0.06617302583553447, 0.049008847685896556, 0.14347173423931742], [0.11014816550421046, -0.0721981516745143, 0.32588901389698555], [-0.025049755067002057, -0.06520217684825155, -0.1964297981446699], [-0.025930101182589104, -0.14386974118643447, -0.0644879240710609], [-0.12376473392754285, -0.09078003674043346, 0.15215178238832994], [0.38729572656349176, 0.3479897123209434, -0.20341497433283257], [-0.1184908847678111, 0.1577650173169212, -0.4212039644185885], [-0.6627525294288186, 0.7656733207189075, 0.2998180161982335], [-0.6320946816418442, -0.2729468908383522, -0.6592794817274896], [-0.20015275718488618, -0.36190967105280164, 0.8385744123116504], [0.8858765609568734, -0.6902438051481613, 0.598615818206441], [0.23364190503752763, -0.15752796149958143, -0.39229292489951684]]
| null |
[]
| null | null | null | -92.877435 | null | 1.272617 | 0.375554 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:34:37 |
12457388383841978806313728411666014076066407814590957375586992074255203144974428998474551245093598740675282392259848150466222757583094453994138574164128780
|
PO_1245738838384197880631372
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
12024350078206393104529066869053237614145217629560926787529606961518068872804929090243938957433033275826768933547730087336047447334055017901972858305200294
|
CO_1202435007820639310452906
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu15Zn15
|
CuZn
|
AB
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.5,
0.5
] | 2 | 30 |
[
[
7.97551232258,
0,
0
],
[
0,
7.97551232258,
0
],
[
0,
0,
7.97551232258
]
] |
[
[
0.77939834445,
0.15493773383,
3.23273170946
],
[
3.04668895157,
2.83680147806,
6.88638138826
],
[
2.7657594658100004,
2.04906859586,
4.74680235832
],
[
0.10087171974,
3.66278856559,
0.14589939067000002
],
[
2.7157522393100004,
5.884797496820001,
2.58992982402
],
[
6.53968049317,
7.162479488010001,
2.54253144013
],
[
0.04612835909,
2.9820711481,
5.804648348400001
],
[
2.23957231586,
4.5365285856,
0.11367251137
],
[
1.47126022956,
1.4191310032900002,
7.25061920913
],
[
4.02740210213,
6.7442021119,
0.44593216613000003
],
[
4.8556911096099995,
1.43553019852,
0.7195219668999999
],
[
1.43160899695,
6.8311300176900005,
0.15130757961000002
],
[
5.12675144432,
5.17521876575,
2.9813303003
],
[
3.93969101438,
4.65974745005,
5.864889858080001
],
[
5.82811205658,
3.17970817406,
4.57069225272
],
[
7.88235071173,
2.60249777777,
2.96139091094
],
[
7.47549826705,
0.19546740026,
6.49281128628
],
[
0.40510086881,
5.56393102287,
2.1601693070100003
],
[
3.23837802805,
3.4930920852300003,
2.87331998283
],
[
1.73930954714,
4.3697425787399995,
4.58937749259
],
[
2.16593204454,
7.51266765953,
5.9939825872300005
],
[
7.86061212057,
5.495169763490001,
5.80047843364
],
[
6.49910849258,
5.9710215972,
7.81326136261
],
[
2.2032178559599997,
2.0279491417899997,
1.32925028984
],
[
4.05488755551,
0.30637231592,
2.6747092711900002
],
[
5.89384113175,
2.69724162785,
6.774259365500001
],
[
6.4900383988,
0.94360196755,
4.302727603459999
],
[
4.78206142183,
6.8074175963200005,
4.901877678170001
],
[
4.8469120631800005,
3.9584820896500004,
0.570981983
],
[
7.599537355850001,
0.68371255931,
0.9204187231800001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13249872983755542753020426590936076965003599784120561255530905022990051306559211792725876652317952413254773750357931118900599213049206086322799610564733730
| 1 |
VASP
|
DFT-PBE
| null |
[[0.41929054859142767, -0.15958895871411, -0.07952219941067454], [1.9060408715593815, -0.2687066256110562, 0.244785071115081], [-0.39678361568656223, -1.0037766059543518, -0.5232989170044526], [-0.8019896548703208, -0.2458927028516315, 0.5723638147642973], [0.3771095255099498, 0.5959706660927845, -0.14980179304940888], [-0.644475577334011, -0.02834385390838677, -0.06502117110485983], [0.6139365145661376, -0.45164789632700886, -0.8340322994384142], [0.48883892016452835, 1.3665830781903214, 0.9388634212304926], [-1.8264189133014967, -1.0735712893203067, -0.43456290819010485], [-0.012232800083937099, -0.26106581782396043, 0.15052787290642344], [0.05310101730496299, -0.14777267752831866, -0.29702785380151897], [-0.2798425925965428, 0.23960789547738798, 0.6613204243284038], [0.07442010001882017, -0.17994696263706053, -0.17513077004442715], [0.7067405246190421, 0.7579543513608017, -0.35432954132741107], [-0.56402469504673, 1.2644099640334472, -1.364156984163838], [0.19131690011471547, 0.4710458499007765, -0.17834310776876847], [-0.2857160232812597, -0.5260937073889245, -0.4462274942216332], [-0.5074747984209479, -0.4118045212837662, -0.1377181170154252], [1.22584802737808, 0.19937165569564744, -0.03907204375038012], [-0.1596069564442768, 0.3972854952477848, 0.04500615249680217], [0.8359673125417753, -0.3405587066455062, -1.2172291715116348], [0.00487275688744327, 0.1730317204861174, -0.04502209334352132], [-0.27467364449264037, 0.11970496022277664, 0.6275916495541132], [-0.009492002889965738, -0.38040053902616305, 0.6041555195517794], [-0.327170966505723, -0.27042566595241574, 0.4551466550714331], [-0.3058457131415229, -0.6376456958461446, 0.9869435860397827], [-0.18148705411847596, -0.572443518997893, 0.010385204527100496], [0.1150877711037018, 0.17325797766535705, -0.03050306730753982], [-0.40050348940160707, 0.7381326797968215, 0.6268444866417603], [-0.034831778523084084, 0.4633304800887041, 0.4470636173430962]]
| null |
[]
| null | null | null | -63.147336 | null | 2.162685 | 0.892237 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:00:21 |
7202717944742724292535165562051292072555024597332723221601524649814670287914501281330571762657392595887836472473936463339865655355085631371606422667824904
|
PO_7202717944742724292535165
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12032735927727124416282883911869947306342161990155176483990051625850453945724580197930601373951555712470617742954337756304420355393301229707475749967916906
|
CO_1203273592772712441628288
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu88Zn8
|
Cu11Zn
|
A11B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.9166666666666666,
0.08333333333333333
] | 2 | 96 |
[
[
10.34858012023,
0,
0
],
[
0,
7.317549516090001,
0
],
[
0,
0,
22.22661935648
]
] |
[
[
10.34548972655,
7.29725028637,
4.00037174097
],
[
1.3129622217799999,
5.48606791909,
5.30598898599
],
[
9.075877684609999,
5.50374772266,
5.30441203853
],
[
1.2915623039000002,
1.84872218366,
5.274031986960001
],
[
9.06052096807,
1.85206129053,
5.30472954473
],
[
2.58711989415,
7.2943874388,
3.99848787085
],
[
9.06846920661,
5.46509134281,
7.87556137082
],
[
6.45895983359,
5.47002856422,
7.87734998908
],
[
2.6015611344800003,
3.6543005665100003,
4.01906756438
],
[
9.04812235096,
1.82133198214,
7.90426922307
],
[
6.4513714354100005,
1.8216706554200002,
7.85780748247
],
[
2.579737875,
0.00125944126,
6.60272134918
],
[
7.76675199608,
0.023209703220000003,
3.9818822965900003
],
[
3.8975103157100004,
5.499588391440001,
7.90311032544
],
[
1.30885051649,
5.482099091589999,
7.903628918900001
],
[
2.59006211827,
3.64653224815,
6.5677797918700005
],
[
7.74364812826,
3.65879857101,
3.98921139804
],
[
3.9045907039700003,
1.83130167682,
7.87383096203
],
[
5.19080832017,
0.01537259185,
4.01387104624
],
[
5.18987167688,
7.29657823158,
6.561662505749999
],
[
6.48505884323,
5.51114032535,
5.31130192307
],
[
3.87500970967,
5.476817905130001,
5.27222749339
],
[
5.19888885296,
3.66170904451,
4.002927665880001
],
[
5.17246175358,
3.63937248334,
6.58762922114
],
[
6.4867575014000005,
1.8525322580599999,
5.26935935405
],
[
3.90006094885,
1.84701823372,
5.29344749109
],
[
5.19214184621,
7.309897616670001,
9.17092845735
],
[
5.1589994907,
0.013308801549999999,
11.74905763427
],
[
6.47578766219,
5.47924153579,
10.47234932876
],
[
3.87280833335,
5.47604001494,
10.47030141377
],
[
5.17280042686,
3.6437223182800005,
9.19023812608
],
[
5.1513793419,
3.68081233421,
11.75667778307
],
[
3.90452191096,
1.8149077733599999,
10.45109758044
],
[
2.57583254874,
0.02447972802,
11.77646900287
],
[
7.77976975028,
0.0108481285,
9.148602479720001
],
[
3.90510929743,
5.46864212048,
13.07863072208
],
[
1.29305987481,
5.49447124985,
13.05263225607
],
[
2.60032815207,
3.6531205018,
11.759678216660001
],
[
7.754422171980001,
3.64702967453,
9.17123008824
],
[
3.9051675069,
1.83565151176,
13.059601517159999
],
[
1.30198179903,
1.80857881644,
13.06143776135
],
[
7.740150268290001,
0.00060855355,
11.7430726424
],
[
2.59767168353,
0.00452975512,
9.16610765488
],
[
9.04529125401,
5.47394976579,
13.05338897918
],
[
6.4851593868599995,
5.46786952206,
13.07428088714
],
[
7.77483782064,
3.65190868647,
11.77863862857
],
[
2.5809602738699997,
3.66564082962,
9.16157789976
],
[
9.067051012250001,
1.84077923689,
13.0558020263
],
[
6.4619920178,
1.8099493848700001,
13.031952018910001
],
[
10.33186871057,
0.00677875737,
9.1828613987
],
[
0.0218020924,
0.00024871319,
11.75884740877
],
[
1.30924210747,
5.4781778900199996,
10.44908141607
],
[
9.078777574570001,
5.469541721380001,
10.46763965346
],
[
0.02226247639,
3.6535703022500003,
9.19095251503
],
[
10.32516932975,
3.6502100283,
11.76274215149
],
[
1.2694003711400001,
1.83321200579,
10.48172105343
],
[
9.071638976840001,
1.8353816314900002,
10.469851613320001
],
[
0.01258912083,
0.02241064595,
14.366531121140001
],
[
0.01364218306,
0.02008755892,
16.9150898873
],
[
1.27004067531,
5.47861181516,
15.631311777070001
],
[
9.03733243193,
5.5110609488,
15.63468263456
],
[
0.01083225319,
3.67606032475,
14.349481038199999
],
[
0.00377832378,
3.66661980707,
16.919058714800002
],
[
1.27325807147,
1.8258723208,
15.65972858197
],
[
9.06359019467,
1.8410385336200001,
15.650182228890001
],
[
7.753310900280001,
7.29342962843,
16.949549893540002
],
[
2.60856214619,
7.293329084800001,
14.36706029814
],
[
9.0444286955,
5.487718951330001,
18.2303593208
],
[
6.47602050007,
5.4765480248600005,
18.236032098240003
],
[
7.750077628810001,
3.65786192772,
16.92348792629
],
[
2.60583159287,
3.64266925605,
14.33695012684
],
[
9.04540238118,
1.83293154198,
18.217330983060002
],
[
6.48165094335,
1.82861874943,
18.24229226215
],
[
2.57114933229,
7.3133425589400005,
16.91175078043
],
[
7.7582110793,
0.011192093549999999,
14.36771118585
],
[
3.86017158659,
5.50860027575,
18.22018853886
],
[
1.30919977331,
5.50168922413,
18.23620143488
],
[
2.5911892652799997,
3.6465904576200003,
16.91058129926
],
[
7.742261684520001,
3.6482520733999997,
14.32451975911
],
[
3.86880775523,
1.8123200978299998,
18.223829276620002
],
[
1.30906747906,
1.85341069188,
18.23113191922
],
[
5.1834792187200005,
7.30721998105,
14.35108973628
],
[
5.19698910753,
0.004609131670000001,
16.92257245008
],
[
6.4635583817199995,
5.46995977121,
15.66412075107
],
[
3.90048958222,
5.48061739599,
15.65626776439
],
[
5.1520090625299995,
3.6787220850600004,
14.36341956038
],
[
5.1737582372299995,
3.65825881047,
16.95602172825
],
[
6.48848791019,
1.80857881644,
15.650780198900001
],
[
10.3389014729,
7.3005100166900005,
6.57845858373
],
[
10.328317932900001,
3.64324076721,
4.0035415112
],
[
10.33619208666,
3.67395949206,
6.59954099541
],
[
7.773768883100001,
0.02222014223,
6.57843741665
],
[
7.755919742890001,
3.6480774449899998,
6.5724312577
],
[
1.27174991702,
1.84074748627,
7.902861612250001
],
[
6.455890606990001,
1.84712936089,
10.47386806675
],
[
3.8636694465600003,
1.8082295596200002,
15.649970558089999
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11395764355927046837074252843766525608520211056455641602167024731637433886422084194953441939979818270722488820115543811591001375482886532204944052102427336
| 1 |
VASP
|
DFT-PBE
| null |
[[0.04553991375146301, 0.06828595935711577, 0.3804159656520203], [0.1032138971813767, 0.050902208899443004, -0.44562585581320047], [-0.2088286915670034, -0.009988740242569178, -0.6622316236957054], [0.20338103575594663, -0.2538728964075868, -0.3965229057095747], [-0.0445757496353849, -0.2217556898145167, -0.6071076615199951], [0.03343104089524581, 0.0892126915533369, 0.5425955690684244], [-0.1081807564865492, 0.0894168372355145, 0.2125670772330769], [-3.938931802217755E-4, 0.05553019665661791, 0.06578993129341278], [0.007608926093657459, 0.021539169242753932, 0.3237817368048852], [-0.0491908818710121, 0.108754112747577, -0.019793903637437084], [-0.03080491495348001, 0.013334775391006637, 0.01491291921620328], [0.2252076544605073, -0.008584917289559455, -0.13764715453648185], [0.015811777282819028, -0.03894605963921258, 0.4300295370715211], [-0.06653812264748939, -0.09747005015386075, -0.22602886517697487], [0.07869584648558786, 0.0546709335963691, -0.10761408509672624], [0.15878780261125683, 0.12723881007059548, 0.139132738606535], [0.04190591492035689, 0.08461709971046222, 0.3345248390518739], [-0.08763197662383071, -0.0656552054275928, -0.07394084617552162], [-0.05643882491960992, -0.027315926405432032, 0.39831650807591096], [-0.21270488842406834, 0.09886513135221804, 0.10324475043309123], [-0.15247471308960836, -0.11803374242157459, -0.5533844369721229], [0.12717967467147603, 0.061221078935357325, -0.18948987339235518], [-0.07108177818331134, 0.049727728450844395, 0.4430506377367636], [-0.10525072601539559, 0.1994508457083813, -0.008757181278298743], [-0.21647669844616588, -0.13945001287833242, -0.41572288425150766], [-0.05425801424425671, -0.18004363615909927, -0.3575305661927904], [-0.07558789559621397, -0.08843776071444105, -0.007349244558393754], [-0.018287750732907605, -0.28049770997461404, 0.1694167478269019], [0.0035589225852675046, 0.04165908890664089, -0.04921402180979798], [0.03536913932377828, 0.13834906601298672, 0.01737603714474415], [-0.08557509317619742, 0.1860497358261885, -0.11347774558506686], [0.11607867470459914, -0.028426129246292106, 0.16344767206187005], [-0.3212008622989674, 0.07125815593894588, 0.035289949311044407], [0.13514289893898832, -0.17289185241167832, -0.05269221171974587], [-0.08957984524873944, -0.2106027535405871, 0.28173389692664164], [-0.15140513369683906, 0.1802729786635104, -0.16101180783901034], [0.029778015892249085, -0.04480303525634838, -0.04995604251353169], [-0.13475106264221418, -0.02128205881179977, 0.021303141867138012], [0.09947808261961275, 0.13590703113978408, 0.14788683455966228], [-0.10723716120494745, -0.055907120548396715, -0.13050411254371333], [-0.001474785431953071, 0.15500108018416395, 0.02612499088925236], [0.2187259004961529, -0.12425067264204623, 0.16647077650902908], [0.0245211360209603, -0.03319295663618226, 0.22034980997805936], [0.085857914650247, 0.18774563622876217, 0.0010330697115738213], [-0.07538683523920782, 0.15957198942566703, -0.09941071968670276], [-0.07323996314074056, 0.08387970699448567, -0.05074074354880379], [0.2030159389439917, -0.05631078392499475, 0.17650014019968904], [-0.04194293882241429, -0.1421229329185319, 0.040056776700934556], [0.041278051247966824, 0.11582567804054025, 0.24520673222184583], [0.10546515611481136, -0.17916997491471703, 0.18971767323418057], [-0.18907489715679518, -0.08321070565314295, 0.09596903945795035], [-0.035240069887439295, 0.08533803735885769, 0.16068784869600808], [-0.1318050913243414, 0.11210786120894307, -0.05142517151600377], [-0.1820408699867512, 0.107705102189284, 0.2014768759043001], [0.23790685286619526, 0.07898175328480889, 0.12318572123703408], [0.24229264259741135, -0.011431129760222024, 0.04619297424608658], [-0.08346473075892566, -0.055419124950445715, 0.02703773291913963], [-0.08722574214292313, -0.140579756111945, -0.12397813558523481], [-0.1247808343506737, -0.13374370397373578, 0.480460719661456], [0.12846779793055638, 0.027926820789379123, 0.05205817739701292], [0.05761279114734662, -0.12132784126295931, 0.011734005847886026], [-0.059968951136610556, -0.09559108712444774, -0.008346833030495902], [-0.059528778078817034, 0.051637030511109995, 0.4145725721834188], [0.01835974165357477, 0.08608211494603903, -0.13113506154127486], [-0.08701182626436926, -0.008498013963896949, -0.044503758714717734], [0.09642669602504876, 0.11984277141376808, 0.3119145477537649], [-0.13613174565643804, -0.012355184649071281, -0.1458669750140864], [0.09727875999323085, -0.010609919043754433, -0.5376127689165328], [-0.07104218317694438, 0.008955156310133449, -0.4538086523887477], [0.08462686990683847, -0.002991222753720716, 0.3348688528084906], [-0.21696469404411686, 0.13109186698887454, 0.017812096435642407], [0.05972572466892793, 0.004844988960900221, -0.47802845498462965], [-0.0722099787543382, -0.002210121264481973, -0.5190504242433661], [0.011594137773446962, -0.10340313045855899, 0.49705256999179], [0.06464219032963339, -0.05321106056941138, -0.10494784992773158], [0.09044219363415969, -0.019210777180033046, -0.48544146292990004], [-0.10130408090024921, -0.04556922434059178, -0.5596975264937715], [-0.07245217678029701, 0.1825658894867596, 0.4666338349056032], [0.08566302494358374, -0.031242002686102086, 0.2177499093002509], [0.08025907790578918, -0.0025947584691893987, -0.3715559402013399], [-0.07405191788169381, -0.04158606954424991, -0.4908279264583897], [0.07420669836112821, -0.053824011836806095, -0.05665891144850668], [-0.057232781930396374, -0.10599788892774839, 0.4783657838700415], [0.05311901503512979, 0.05770175135645676, -0.08488398033779262], [-0.13866582606392225, 0.026300854424025005, 0.01783317949098065], [0.2519836489609356, -0.17015876853063558, -0.021952088594866317], [0.03408872937762656, -0.023277749976865974, 0.3587677815865418], [-0.026046829318242298, 0.15216515213073953, -0.04934411968786078], [0.30660984534231867, -0.04372882787582189, -0.028582966609174143], [0.0991901189369441, 0.11813093016447528, -0.2597015898773176], [0.2665098740889838, 0.10981083661879859, 0.2821226478982443], [-0.3705609228335473, -0.1183808415033627, 0.024835839188448193], [-0.27917102015089057, 0.10675482203647743, 0.10904310487196947], [0.4257728167766439, -0.10233972171613258, 0.05301411397930049], [0.13622996184106254, -0.09090704929332483, -0.09348998068269034], [0.15443286613175525, 0.08617416048032062, -0.05707183080061906]]
| null |
[]
| null | null | null | -323.881577 | null | 0.694449 | 0.292457 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:43:09 |
10699132412293215904902513208134393635215150803592008860200438263812543485008108830707897166262876256497523233356164883097038721621284785727858341834517261
|
PO_1069913241229321590490251
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
12032788381241447783074694266552698960400834046810784719691479223912422466740025996397029202120931757563896121903441765425327397693569365693411395816474551
|
CO_1203278838124144778307469
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu139Zn62
|
Cu139Zn62
|
A139B62
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6915422885572139,
0.30845771144278605
] | 2 | 201 |
[
[
28.88987326269,
0,
0
],
[
0,
28.27772130909,
0
],
[
0,
0,
19.390722771089997
]
] |
[
[
5.56682032929,
13.862230731910001,
9.60568969701
],
[
5.951891848650001,
13.05004987231,
7.41980767957
],
[
5.41472956772,
18.53784820019,
9.114078972240002
],
[
6.497457460340001,
16.17304085551,
8.79281032377
],
[
6.83636886999,
15.17227189665,
6.528361397139999
],
[
7.5642677088,
18.258590913749998,
8.13692189112
],
[
8.400748376240001,
21.60386798757,
9.504511054610001
],
[
5.93389983065,
9.80947046794,
10.23795037661
],
[
7.39686785662,
7.53795173659,
10.269420532800002
],
[
6.57054209581,
12.6314020723,
11.390582550929999
],
[
7.2183711627500005,
10.69933980291,
7.088108952430001
],
[
8.601052454280001,
9.57381207453,
9.26392073156
],
[
8.83665263822,
8.606608812780001,
7.1368514459000005
],
[
7.15313951396,
11.787370049069999,
9.22967239612
],
[
7.9326278185,
14.089581046420001,
8.64477834979
],
[
8.92006151696,
12.876448065689999,
10.80652989603
],
[
9.36952858545,
11.8878025519,
8.39033946465
],
[
7.52506098487,
15.12927097363,
10.791951069680001
],
[
8.56266066293,
17.285111612780003,
10.113101647
],
[
9.466849527519999,
16.56553143641,
12.63295785268
],
[
10.51222810748,
18.32843169421,
11.43481116459
],
[
8.22302957256,
12.88394121201,
6.26024857832
],
[
10.25361930758,
14.042240872,
7.65991115978
],
[
10.69937155353,
12.68141988234,
5.34696845287
],
[
8.91180106399,
16.275367812,
7.73903899659
],
[
9.881221577369999,
18.29740075493,
6.83003991307
],
[
11.34494103468,
16.08701255062,
6.51361852592
],
[
11.554817924650001,
20.82838026115,
10.39820104752
],
[
11.91281145692,
19.449577837030002,
8.017571310540001
],
[
12.32939017486,
23.00842016451,
9.67332910115
],
[
11.67602062473,
14.93949222612,
4.24307877202
],
[
12.279351197739999,
18.55183964007,
5.77972940347
],
[
12.92468254924,
21.8390289546,
7.17946077794
],
[
11.07233021136,
6.222068457770001,
11.35033864008
],
[
10.249200679629999,
11.82941845349,
12.89681079665
],
[
12.23076745737,
12.96849840484,
14.30178102342
],
[
11.01233741487,
4.99799209668,
9.31930968815
],
[
9.996169405309999,
7.26908219466,
9.2042401495
],
[
10.76558747154,
9.74328100878,
8.19288235887
],
[
11.934968097910001,
8.4621223247,
10.30092243961
],
[
12.11670864679,
7.312919217339999,
8.09802208985
],
[
10.38961250481,
10.74682814689,
10.49232046874
],
[
11.35886897332,
12.93467870277,
9.76942764435
],
[
12.49739858059,
11.89855013677,
11.79183101118
],
[
12.93417069285,
10.88698067534,
9.51850778626
],
[
11.09816992427,
14.13011071285,
12.12089972863
],
[
11.87405982521,
16.38791846813,
11.275920478569999
],
[
13.21338035336,
15.31907088822,
13.446329360530001
],
[
13.234880814870001,
14.15854868483,
10.83497845155
],
[
12.38188982503,
19.65351736106,
12.503928624770001
],
[
13.90300911153,
17.53153875814,
12.332872159519999
],
[
11.3192018654,
8.223802170979999,
5.961771583240001
],
[
12.180548560070001,
10.787087933050001,
5.095577627250001
],
[
13.129389379920001,
9.496621025540001,
7.27852800411
],
[
13.43283005526,
8.29245230319,
4.9249974213000005
],
[
11.90338152278,
11.85588788703,
7.41402906673
],
[
13.88740897357,
13.12890253708,
8.54374787695
],
[
14.31948199407,
11.914912289610001,
6.18233255684
],
[
12.23259840979,
15.12785807104,
8.91838931764
],
[
13.28104092458,
17.28936090409,
7.85036196208
],
[
14.60866134926,
15.3163403349,
7.5900015863100005
],
[
12.88944994458,
18.57962143257,
10.16159013551
],
[
13.940088543920002,
20.6304416043,
9.142479901829999
],
[
14.756248814560001,
19.78266829968,
11.50110116738
],
[
15.227449182440001,
18.60620199328,
9.19104776689
],
[
15.809242251550002,
21.72301748089,
10.80757237472
],
[
14.474631398700001,
10.6103692739,
3.99866249926
],
[
13.06018890363,
12.99554993308,
4.07332937396
],
[
14.98920840527,
14.10027042182,
5.256352183390001
],
[
13.623899994650001,
16.30691205297,
5.59705750307
],
[
14.48133077952,
18.53602253954,
4.436090791
],
[
15.68375850954,
17.458798087719998,
6.69074994313
],
[
15.82221237982,
16.33944056316,
4.42330058291
],
[
16.64969174649,
19.67863739325,
5.684678630730001
],
[
14.62727250435,
22.90704043485,
8.38014222386
],
[
16.72839094993,
23.87476758183,
9.718737779520001
],
[
13.00403264039,
7.38881907445,
12.75148820891
],
[
13.630128407940001,
5.19449139209,
8.04146894386
],
[
14.65775839132,
3.99866249926,
10.26749962029
],
[
13.42550095381,
6.41204829254,
10.28599964821
],
[
14.325387609389999,
8.64738190063,
9.34411221414
],
[
15.46148829423,
7.4877275475200005,
11.44799825543
],
[
15.573218726010001,
6.32308834707,
9.12348244753
],
[
13.96398088547,
9.58685099581,
11.64488914182
],
[
14.87783252208,
12.032410750690001,
10.80910169625
],
[
15.93427090134,
10.706928201090001,
13.01917239436
],
[
16.33011117265,
9.63456159413,
10.58120103766
],
[
14.23342193856,
12.93336105204,
12.97241960641
],
[
15.33088211886,
15.277170653359999,
12.18509948227
],
[
16.46075968218,
14.16044843026,
14.142461704030001
],
[
16.813180980640002,
12.92332785612,
11.908070031
],
[
15.41304743165,
9.65979804526,
6.0409787966
],
[
16.69181952746,
8.50221806599,
8.114987504470001
],
[
16.87253876473,
7.48910869949,
5.84081759635
],
[
15.06394936475,
10.79964001149,
8.39339810771
],
[
16.0516317764,
13.01035101377,
7.45064811513
],
[
17.14286883518,
11.803012521189999,
9.76352202903
],
[
17.0643178013,
10.731180383,
7.361608793109999
],
[
15.63629133264,
14.22551074241,
9.65880848427
],
[
16.54486178279,
16.43816911605,
8.66105054254
],
[
17.97027940884,
13.98615869354,
8.667040826180001
],
[
16.24100834939,
17.38779840963,
11.15518874602
],
[
17.106572584749998,
19.64756941158,
10.4973899844
],
[
18.547960772659998,
17.654900500380002,
9.9229683509
],
[
18.97258827277,
20.960801513630003,
11.56862944435
],
[
17.72709082672,
9.576817799890001,
4.86732771184
],
[
16.330031796100002,
11.9058474876,
5.121671345119999
],
[
17.3519784185,
14.0473209712,
4.3219790627200005
],
[
18.31203779075,
12.90547871591,
6.36958183829
],
[
16.933140114769998,
15.11473977321,
6.528768863430001
],
[
18.1048914541,
17.44944753013,
5.566312319370001
],
[
18.77078133205,
16.32352821077,
7.70531983815
],
[
19.355299662710003,
15.316970055530001,
5.31783196725
],
[
17.49046933117,
18.69091793921,
7.84239255646
],
[
18.45186222946,
20.83096264491,
6.96876895539
],
[
19.42662213877,
19.95767771712,
9.136071568359998
],
[
18.07774996577,
21.81281881779,
9.3475412811
],
[
17.65792739282,
7.396841397769999,
10.20763911805
],
[
18.301411916590002,
10.71955965608,
12.01096849865
],
[
18.71413822597,
14.15996158742,
13.05615128312
],
[
17.94641881791,
6.16468979566,
8.01876195879
],
[
19.91795239973,
7.52031955895,
9.18993120342
],
[
18.62534761714,
9.663232403990001,
9.38118106299
],
[
19.53832081993,
11.70329969908,
8.55674975584
],
[
20.50422230626,
11.060222641600001,
10.75675021564
],
[
20.976057686540003,
9.6719796998,
8.5191676053
],
[
20.131290107279998,
15.28128765042,
9.8359716521
],
[
21.290420575160002,
13.22072003835,
9.436469475950002
],
[
19.68545848478,
16.477857391049998,
12.18502010572
],
[
20.44235093142,
18.7059306907,
11.27468749616
],
[
19.733322544430003,
10.66031829093,
6.328358949989999
],
[
20.20872986946,
14.28953057587,
7.44672162179
],
[
21.32537800778,
16.470618249690002,
6.74088946388
],
[
22.337492521519998,
15.44621095424,
8.55616766114
],
[
20.90845003302,
17.618879421990002,
9.08227014277
],
[
21.81787245814,
19.90879234586,
8.24544021851
],
[
22.89649922901,
10.8097102498,
9.49920870107
],
[
23.548810425139997,
14.55197061725,
10.83112075122
],
[
23.733069856540002,
13.22464123992,
8.336448078970001
],
[
4.52855917998,
11.65574785386,
10.44976934617
],
[
4.9668024043,
14.82565037811,
11.8276880447
],
[
3.99866249926,
16.23135086914,
9.975981302760001
],
[
6.16075801055,
17.4336304296,
11.11398173303
],
[
7.21976819003,
19.70724999364,
10.290640530500001
],
[
8.12200968326,
10.530669925929999,
11.51719873172
],
[
6.84758742239,
16.29442876754,
13.07574141566
],
[
8.720937503630001,
14.07678025479,
13.059950773979999
],
[
9.98782957579,
15.111421833420001,
10.18080984415
],
[
8.01805815338,
18.449782563849997,
12.60527131204
],
[
9.74015886448,
20.64937026559,
11.9524679813
],
[
9.54172807302,
10.72775131604,
6.15436026062
],
[
9.30065090713,
15.06719851153,
5.53320171448
],
[
10.94813766123,
17.257811371349998,
8.82597913813
],
[
9.604472589910001,
19.40170848561,
9.23475778709
],
[
10.60391860627,
21.74290924432,
8.22399796647
],
[
10.04661055695,
23.09932748134,
10.77919790398
],
[
9.00036941848,
5.40906208205,
10.43430150246
],
[
9.583728851510001,
8.39474221729,
11.70319915545
],
[
11.67213117378,
9.46236739833,
12.578161574330002
],
[
10.96762195837,
15.22369202574,
14.31867235326
],
[
11.89823792234,
17.529347965360003,
13.50476108487
],
[
12.76590828216,
13.97306156279,
6.46381767845
],
[
14.31553962542,
16.28325784107,
10.10864068489
],
[
13.519382245380001,
21.83984917895,
11.56581951448
],
[
14.46972063614,
24.279058809829998,
10.64071757485
],
[
14.19854917426,
19.576347479149998,
6.89589069895
],
[
16.23554195098,
20.74982922727,
8.25215018287
],
[
12.5644611818,
4.40409145781,
11.27280891781
],
[
14.61002133415,
5.415290495340001,
12.520862288770001
],
[
13.43085093328,
10.55021243254,
14.075859486810002
],
[
15.022181424140001,
8.374130773140001,
13.67594984437
],
[
14.34932757687,
14.00002842271,
15.392060271830001
],
[
15.1069979137,
11.80074764363,
15.1520308764
],
[
15.18171241433,
16.53396073659,
14.49313142662
],
[
16.06051136646,
18.57881179176,
13.31269100095
],
[
17.63434197393,
16.42221972127,
13.75515176596
],
[
14.60536986832,
7.4466422452400005,
6.98318902864
],
[
17.713919611189997,
15.47858071133,
11.02247115442
],
[
18.58983984044,
18.698897928370002,
12.91592996166
],
[
17.001578576180002,
20.708749216759998,
12.79908238829
],
[
17.37770171247,
23.39404202795,
12.12787957326
],
[
19.96358862421,
18.68754178995,
7.02733826575
],
[
19.532849129749998,
23.56941128575,
10.65344957347
],
[
16.81000062687,
4.98593215285,
11.410691276929999
],
[
19.026331488889998,
5.0941223905,
10.11175753742
],
[
17.38641196589,
8.406939747140001,
12.58470220205
],
[
19.78997094228,
8.550521342549999,
11.59525233922
],
[
17.743220141680002,
11.82395205508,
14.2297812008
],
[
20.19978148639,
11.95763804059,
13.21738093148
],
[
18.737268552640003,
8.58662179749,
7.10029060697
],
[
18.984902221560002,
13.08742035205,
10.643982596939999
],
[
21.16337046923,
14.075007511839999,
11.971068552850001
],
[
22.015721154900003,
16.38889215381,
11.336278407190001
],
[
20.59714049569,
13.119271515680001,
5.207731400629999
],
[
21.6303215458,
11.881092587540001,
7.37122923097
],
[
22.79575980352,
18.99380827047,
10.462781808599999
],
[
21.37503068569,
21.16572001511,
10.3153001787
],
[
21.828588292390002,
8.62754834667,
10.546312398049999
],
[
22.81189970202,
12.234799786109999,
11.73924140092
],
[
24.891210763430003,
12.551088879009999,
10.420140725940001
],
[
24.42595834503,
16.92929828975,
10.02409936737
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1187442967857974212488516023802273446931393533370087995738464177247973059809199287699199170555045658979137762944961673839312120790482267982935160197992827
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.3973477159720757, 0.4362037869604543, 0.06721380886003693], [0.49264981097213095, -0.3165487061612827, -0.3473387087097674], [-0.42251162807042136, -0.48203063595286216, -0.05880372666352629], [-0.29840493726970946, 0.06933599835713257, -0.03949781862404021], [0.7097374038022439, -0.20900969731039512, 0.32391389156639566], [0.3015889928466458, 0.4401509462964626, -0.5073796675614948], [0.5237545166881035, 0.20959796597641822, 0.219622701679321], [1.199974490490301, -0.5160628010356788, -0.10848414679507512], [0.7971924884495781, 0.6160335072409997, -0.10297581292231317], [0.15699265758233488, 0.34308301685661413, 0.8817602229572972], [0.41094680088610314, 0.06581101434875102, 0.23863807493182887], [-1.0170753858850248, -0.2836226301524309, 0.31990091196006315], [0.3048306411601159, -0.3573228209645794, -0.19944210395372886], [-0.6870576926877774, -0.3161116184286607, 0.19142077272882094], [-0.013606798226956138, -0.14027790846600485, -0.33654161327227833], [0.2754557744236029, -0.04494907398113035, 0.022267820204078026], [0.49827847252657936, -0.038217922898750395, 0.145532731453846], [-0.05709702762285257, -0.35101693053499766, 0.7046707856498612], [0.31911055449531, -0.40392254391243554, 0.35894261667959065], [0.22658679481214544, -1.1682172385005667, 0.14119887802968265], [-0.11244107632745969, 0.8749246850399498, -0.22871206963441254], [0.010631002099092672, 0.2781230380343214, 0.2764446211410526], [0.42940681560775007, -0.05158612264578107, 0.03991999395166695], [-0.03940011666027763, 0.966862232940539, -0.12214905197942691], [-0.21066600270660185, -0.5447388416208584, -0.1320107796691047], [0.34138557379145473, 0.11215774063254819, 0.08386119504345697], [-0.183281684926536, 0.5291327526828027, 0.08621889769530663], [0.3775579261015339, -0.6193965116778801, -0.019873093650170964], [-0.27122990738044034, 0.6720177609186826, -0.033690722430509516], [0.5992596227255502, 0.1005810863684061, -0.31188575138549807], [-0.18079079907145207, 0.13999405855023145, 0.808590708074638], [-0.11527289061398881, -0.6446298435925835, -0.0402388108860501], [-0.4626589076430518, -0.5479095274553851, 0.38104485776613417], [0.10999904145425704, 1.1412283565633083, 0.4297508293643667], [-0.042242729584906845, 0.05962493737999389, -0.4175427118818012], [-0.22100492735613056, 0.022908025177153887, -0.37487986385271527], [1.1391642740236083, 0.18265793502104122, -0.6269468165932801], [-0.6938443796232434, 0.6644695128867304, -0.16919768973972893], [0.6653755700454128, -0.6789057493639447, 0.14355966600670375], [-0.018672902158476938, 0.3302439503764871, 0.03305411700346701], [0.5588876286362658, -0.3574385206585088, -0.06115680132761878], [0.7058123559632976, -0.057412759232064285, 0.34546591633069734], [-0.08024108017562238, -0.1497920228530326, -0.16673868557808333], [-0.5589827594957189, -0.5488994026145586, 0.019944056129114315], [-0.5404245285894475, -0.4162098514077349, 0.2093418839871879], [0.10859213317607588, -0.7336553587521857, 0.1575490445549197], [0.43497891286738866, -0.5867573709099732, -0.4379876191304143], [-0.1031388209355381, -0.3759227037606654, -0.012387066342509597], [0.6712947663868395, -0.2934329357559179, 0.7957835232879493], [0.1659149037573062, 0.26680606530544304, -0.46742676347466583], [0.8437233058019386, 0.1605829476401788, -0.16641112688904772], [-0.5640005266662204, 0.7618526597149287, 0.5108254615571425], [0.2773126259559539, -0.6227877982621656, 0.2758506960455485], [-0.1653096658028401, 0.3691406448129565, -0.27347293878008444], [0.4544205752144186, 0.8453554428176354, 0.26270566815258606], [-0.19291612699525035, -0.139744147211344, 0.14704299812527072], [-0.9955043349488325, -0.8082214974957879, 0.2596619948709507], [-1.6903169924550492, -0.4880696457551135, 0.3384468015656487], [0.16124012190169762, 0.23564376685293675, -0.8795434168216104], [0.009235920900735392, 0.45333659763751577, 0.30230581672814605], [0.30745265333498645, -0.4828518466693297, 0.21761775453874044], [-0.21291571897745074, -0.3751318320750504, 0.13191873413482313], [-0.5532625666278507, 0.5994658252911754, 0.3007605830381115], [-0.16505306959274785, -0.989572283085858, 0.29017380393314296], [0.1109297812143111, -0.6443146262042336, -0.36218683609737023], [0.5944115484394785, 1.181211085460128, -0.6802195836661203], [-0.30976356188840243, 0.16573389801391447, 0.3615060076762036], [0.1352169467431031, -0.7431766722312803, 0.5545748582674407], [0.22424606144873874, 0.24643366319835905, -0.26138977696696264], [-0.10725515893511424, 0.19697178693312128, -0.8669064391402134], [0.3078280345641795, -0.39711168859645973, 1.028263289177564], [-0.3381737502879754, 0.2588269001912116, -0.8947761814139206], [0.41264784349729594, -0.07462270303841205, 0.4938715997400251], [-0.35794965619524566, -0.5325384374512214, 0.2913909647132799], [0.5410714184337281, 0.17100877561537003, 0.7959336757796266], [0.020172884412663517, -0.3884866620796714, 0.06508287760828883], [-0.015668823883208515, -0.2478256590715449, -0.7718897367185171], [-0.12331890444026833, 0.44114390678080756, 0.6347444617432578], [0.34246955136835755, 0.7673687069006193, -0.18722473049564903], [-0.22233264562157787, 0.2785837799265912, -0.37687761190122915], [-0.09643389511711548, -0.3613769382398646, 0.10327406102221999], [-0.33728671930118354, -0.4109714834874748, -0.38526249727550627], [0.33230803291618716, -0.09824703787620422, -0.1285850402870715], [-0.010136835850798775, 0.4916486229539954, -0.3147777295128705], [-0.46779957359954927, -0.6348735311795968, -0.48440582211401667], [-0.28395995903784277, -0.19061807396338204, -0.36682253716747376], [-0.19251812004813332, 0.3876525958416561, -0.2769788966165754], [1.0038614523965665, 0.551269446567094, -0.041748049115751036], [0.21261901354012966, -0.5217356855842514, -0.2620186690810765], [2.6122419784942814E-4, -0.1907399443076543, 0.02768873653031557], [-0.1762877669837209, 0.5406867812290208, 0.49010081815965134], [-0.09714197724396324, -0.6235863832607091, -0.4472898745223358], [-1.4123970716611816, -0.5922363941936063, 1.0233915607318447], [-0.11670705259785112, 0.08561520240342627, 0.3528475568033913], [-0.47688688467119317, 0.10996407443564728, 0.43012261104752647], [0.21186002354795297, 0.04713605530682644, 0.21940981424249098], [-0.2734626543628463, -0.152274681174326, -0.6940495537471447], [2.2361747786714203, 0.7396084936704984, -0.548184635616506], [0.8684496159468003, -0.046873802667253196, 0.7450674623405171], [0.20954602966936553, -0.1914110025324447, 0.8927732911567877], [0.11994098759839257, 0.5332804581549552, -0.33662800237707896], [0.10751586891210176, 0.37165672749027395, -0.31852691381704407], [0.46002352572577165, -0.19129376017592956, -0.48785470143483584], [-0.07134711614805603, -0.2640508699273382, 0.18939474253290214], [0.9309475052822758, -0.06306301806271293, -0.5020646807328104], [-0.17566864506598326, 0.6001785354057804, 0.8343634576734831], [1.0535732400006919, -0.23770682095091292, -0.44353451956781936], [-0.06846182289188842, 0.3418668845182009, 0.3907008971110487], [0.2098838727756393, -0.17016185385580704, -0.1416328804371333], [0.3229286443949793, 0.43791974197664235, -0.5240507079045627], [-0.4411886439957936, 0.040100999695058676, 0.33445284813120674], [0.7239406982290136, 0.2629406670864781, -0.02103214747291233], [-0.27008473752097045, -0.16412078717010806, 0.467520865892395], [0.4021155718036896, -0.29113076895715434, 0.013483899440960052], [-0.06096191162095553, -0.3268675761971971, 0.36483764464050766], [0.40834278644139943, -0.6784136399990984, 0.12871770926944381], [-0.1352220889517222, 0.8558393777502223, 0.2297029732353099], [-0.02952193390301874, -0.1722279932789547, 0.25328462774156363], [0.037211078451133896, 9.189126802301735E-4, -0.3870447867828805], [0.30171960494557054, 0.045455067309248136, 0.014020746020792339], [-0.16701585062265192, 0.7461144160153624, 0.07537500815938392], [-0.12213979600391255, -0.4245808528187405, 0.025684817831458834], [-0.5581497216994273, 0.029946166114093106, 0.44657562174514515], [-1.036840493154195, 0.78665970253511, -0.24116598468897021], [0.5765937955743551, -0.32826368583727816, 0.17997473056360355], [-0.29778478691024807, 0.0611269765176281, -0.6888698070051422], [-0.6775764884359116, 0.656596791490914, -0.015213224199557741], [0.7638483508799948, -0.18103608242258235, 0.24213066302591021], [-0.05997717867040109, -0.10994916203065194, 0.13320994271907494], [-0.09377383059846373, 0.11118380632009382, 0.03329220126253057], [-0.26190194094542335, 0.3299708990988138, -0.31136690253583255], [0.25633087212750855, -0.06998185975968943, 0.015039931769094636], [-1.0610464117868055, 0.27607695322478815, -0.11233308994645892], [0.3265307615326471, -0.44718445924564465, 0.8850872319338441], [0.34159486168225145, -0.27269697949946475, -0.380950755348405], [-0.33826168205536167, -0.3776407156603011, 0.17174565411048467], [-0.15445806295398876, 0.6240995756808937, 0.2552936886490395], [-0.33317500928936455, 0.05250195000083979, -0.5912696589732186], [-0.8972634677229713, -0.028678097468627182, 0.5186318484617728], [-0.05128787454587424, 0.6309788223715032, -0.19687974139883968], [0.48848359354894966, -0.20676769435247486, 0.11953269623403735], [0.47430549594441335, 0.1753487996898763, -0.3481465496838254], [-0.39797095165670854, 0.24418908913612922, -0.3586819067026031], [-0.10663809390082424, -0.07252776724699754, 0.34920584465935656], [-0.36886656509355936, 0.2378847413691332, 0.17832768114291123], [0.36210558920118874, -0.7047576889755237, 0.5352977465962215], [-0.06086678076150249, 0.13919084556393063, -0.24969999411320074], [-0.32341972531810176, 0.11432209624032033, -0.5568857668208567], [0.1579079707165317, 0.8669984846744949, -0.2505330319094922], [-0.6966427695537485, -0.16510089213290532, 0.1676889657308899], [0.4454525633827374, -0.27482276854259374, -0.4604554712497746], [-0.00422278171799115, -0.1854259859206937, -0.18859307220918706], [0.12499269334577992, -0.11768407223547693, 0.5988976112387667], [0.08337679899153934, 0.4211926515596265, -0.4294777780866934], [-0.0069178132552526715, -0.01150312068088919, -0.1408867459665043], [0.11085316230588678, -0.42821793697501803, -0.30179365274968534], [-0.9864622753130365, 0.24447808126052173, 0.19324985633462882], [-0.13415868020929578, -0.2636178959616114, -0.6335057036869207], [-0.3840119121393452, 0.593191816555032, 0.2548848830638224], [-0.3896817113627464, -0.0866307886056952, 0.15890093120087667], [-0.8822903846659246, -0.267311030191837, 0.630738681228992], [-0.40765167360299465, 0.30074258530794473, -0.24226178934569687], [-0.5090328876325301, 0.3871918539493863, -0.4463406228112531], [-0.525164510291456, 0.2881138351603382, 0.0678488716244937], [-0.21313066329772842, -0.5006336040741195, -0.26897762000528186], [0.42937596235603553, 0.18432195373017654, -0.4560074607942676], [-0.3248759987990261, 0.6140583849104099, -0.49876749656625424], [-0.3009127924132364, -0.7813123197921253, 0.28645495865982196], [-0.14068208606346477, -0.1338758587352462, 0.0028832363727199677], [-0.458798651632706, -0.21858860352602338, -0.6014507178181415], [-0.03844572274057578, 0.26528191467074674, 0.32341201200517317], [-0.49300668025029537, 1.05369408190324, 0.08704576484125522], [1.10824931580568, -0.13982282300321597, 0.14497377337695164], [-0.26452806688718916, -0.4080738489306214, -0.03283197359112262], [-0.43020282950198413, -0.3589395313544192, 0.4857854766865167], [0.1649697658131187, -0.20663194004493107, -0.19242967405988506], [-0.3071415497135319, -0.5548566512997665, 0.14219595228092288], [-0.1252688299486247, -0.640094415590552, -0.41247763639200424], [0.20600407637254098, -0.06596579482818542, -0.24835376389672476], [-0.3964699409607982, 0.8490233802256276, 0.2418838370121942], [-0.1296119393483024, -0.4942526373986991, -0.16363073468870942], [-0.13673801205262795, -0.22547196398352817, -0.3006027172335057], [-0.3022189134024835, -0.503087466027146, -0.13758904757908622], [-0.038180898996693, 0.18520281406662548, -0.3776047201999675], [-0.12891876962645, 0.5909996930207169, -0.2145000334529903], [0.37173283217783637, 0.28235199040265546, 0.09851906071215373], [-1.2774742592510901, 0.11658312537013123, 0.4148836758048733], [0.014306138599151459, 0.5292227413336367, -0.13613380253988566], [-0.05901609987949444, 0.12979705885858941, -0.3898375202839046], [1.2247619929177298, -0.26004663207565815, -0.5759556474847269], [0.4492475133436208, 0.10320772653103383, 0.6451013841229534], [-0.23329172063056805, 0.28938498913097555, 0.25537802087039246], [-0.056394087704623896, 0.6632554374317648, -0.2947657962299843], [-0.24988408518176394, -0.20039906897774026, 0.1813780392957514], [0.8441897041236893, 0.005710936892353837, -0.24051189575262283], [0.12792169537520973, -0.23012309167948894, -0.24608193612881377], [-0.48457962876534166, 0.1306326677591904, 0.18492102103429972], [1.038181581162052, 0.38663700963938724, -0.5429498672422793], [-0.5243947216611793, -0.42507296218358676, -0.09172877423065433], [0.05806119173893068, -0.28967295281364425, -0.29854480534414857], [-0.6369016182589633, -0.39207695213751537, 0.0988507331680846]]
| null |
[]
| null | null | null | -501.501187 | null | 2.418265 | 0.709691 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:30 |
9299039279573328625039934325929266909620978227299465569683637680935512009640933637366496049019201110520897261773774093092793264285890324678328081511845853
|
PO_9299039279573328625039934
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
12043048142254009848674777430150320380355450957945089894174488939661571673986799254203184332291965159378495302655130917902908773726037823795005671937044584
|
CO_1204304814225400984867477
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
7.5604523426300005,
0,
0
],
[
0,
7.5604523426300005,
0
],
[
0,
0,
7.5604523426300005
]
] |
[
[
7.51569984374,
0.19021796442,
0.03124261008
],
[
1.88935239372,
1.94903826755,
0.030501762279999997
],
[
1.74944857846,
0.059019110810000004,
1.78268089406
],
[
7.49866034434,
1.89089759056,
1.8102086816
],
[
7.47040758431,
0.08872181582000001,
3.63088977603
],
[
1.8367521999199998,
1.8928714207700001,
3.90908870847
],
[
1.8508494752,
0.06327898566000001,
5.47614055857
],
[
0.00495838849,
1.8604222871300002,
5.64755157241
],
[
0.13617840918000002,
3.84704799699,
7.50695254793
],
[
1.96247936335,
5.76841030744,
7.36436051351
],
[
1.8092720383099998,
3.8562715521,
1.89688258243
],
[
7.51399060203,
5.57058806953,
2.01631253956
],
[
7.53933818033,
3.78987042214,
3.9259906218500005
],
[
1.90183038738,
5.63216839702,
3.8239017950100003
],
[
1.97305231981,
3.62014748293,
5.8048600192
],
[
7.49802004017,
5.70963990982,
5.67586783368
],
[
3.73378824368,
7.48956908348,
7.50973072718
],
[
5.53627094108,
1.78159078944,
0.058738647000000005
],
[
5.72129238736,
7.55391171491,
1.7923277907700002
],
[
3.74648849168,
1.60761855892,
1.8741703055899999
],
[
3.9115387979800005,
0.04755184522,
3.7055619425
],
[
5.71756168951,
2.00706781737,
3.73504239317
],
[
5.75714942088,
0.16499209683000002,
5.541102327090001
],
[
3.9487822752399997,
1.82913205112,
5.758689325950001
],
[
3.58122122281,
3.69018935065,
0.19713959958
],
[
5.58798740929,
5.691542056419999,
0.0421224892
],
[
5.89796871235,
3.82103894744,
1.9562297829800002
],
[
3.75029856608,
5.67493119039,
1.92091251
],
[
3.9369710446,
3.74500150431,
3.68347938629
],
[
5.6046723601,
5.67000984429,
3.79099756915
],
[
5.58748998291,
3.6239575573300002,
5.80171141605
],
[
3.9183810565900004,
5.65963797509,
5.705459411520001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4908154043797361632776705241461754918040841131867263257232163232119186342334970530305765689681325564227159464684040925386787458317221999741954743271046874
| 1 |
VASP
|
DFT-PBE
| null |
[[0.14893173135106, -0.7747776010789944, -0.5367267663714648], [-0.14066665943760753, -0.6431334608844302, 0.04118189194678997], [0.27903578006420865, -0.4177859383494839, 0.37126951918125695], [0.26827262320360556, 0.39342986722519613, 0.2687379930836326], [0.2813667432312391, -0.31722182126952075, 0.32505597610069403], [0.35000957186651926, 0.30178182566986145, -0.7633783530122107], [0.16236472292669116, -0.4186889101829949, 0.5795207407203373], [-0.007080821268477611, 0.3006047741169533, 0.20231968389696783], [-0.513385767228584, 0.010010851739631236, 0.10604982523480114], [-0.3725998085510138, -0.20759661838187105, 0.31119669543054096], [0.04266593335425739, -0.21443009941577076, 0.38218385697526114], [0.38826554710905087, 0.7113104054188214, -0.31862358733908286], [0.22953276613001822, 0.052159993127670765, -0.041641091176474104], [0.07759078585334689, 0.021363819928843193, 0.03152688104359929], [0.05465396430792613, 0.5693108855071476, -0.7084487663223017], [0.015570093477722117, 0.08742577405820548, -0.0032159372703746527], [0.06178312233742312, 0.14612768499107393, 0.0057721291749209275], [0.37692389177880087, 0.49158074580022354, 0.04913586023878791], [-0.21853769566069445, -0.2950846131643674, 0.374741538440862], [-0.10526769530383856, 0.9080502787432221, -0.0032940988413847185], [-0.3751138343448836, -0.28943486855458067, 0.4620737243022001], [-0.06914419397564077, -0.37075169877331526, -0.033439782649898254], [-0.11574391692349682, -0.7192957411833958, 0.32382595979900936], [-0.9835085906822352, 0.051650914474381526, -0.469988611808693], [0.9444386038153028, 0.34937553754378625, -0.23358996873047488], [0.36887582106907374, -0.24258369160525148, -0.07293708705307655], [-0.8285085389397949, -0.22924377400562573, -0.4409346188900109], [-0.05554613750333706, 0.07464892830236937, -0.09310380081539718], [-0.60831350944117, 0.007623838498652799, 0.1526320646733523], [0.2947277438862031, 0.05870396781631608, 0.049758067481696984], [0.349045921971303, 0.6385013593603601, -0.030979750046528837], [-0.30063871269383924, -0.033633129693975784, -0.2866807016181997]]
| null |
[]
| null | null | null | -115.863647 | null | 1.091259 | 0.587487 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:55:31 |
7521573662933715114304708589795774535035296733341546869236566598876436221723069737479541417489552724079976120064735468239576913103824707441173979150036466
|
PO_7521573662933715114304708
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
12043365417290768504564692653212625322382923814998063563310064646270088374183058409966632150507502357499502967919384941942827416439386381326063362520622488
|
CO_1204336541729076850456469
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu38Zn2
|
Cu19Zn
|
A19B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.95,
0.05
] | 2 | 40 |
[
[
3.63000075867,
0,
0
],
[
0,
3.63000075867,
0
],
[
0,
0,
42.48500190385
]
] |
[
[
1.81499773345,
0,
6.212897820359999
],
[
0,
1.81499773345,
6.212897820359999
],
[
0,
0,
7.945137562779999
],
[
1.81499773345,
0,
9.65764958664
],
[
0,
1.81499773345,
9.65764958664
],
[
1.81499773345,
1.81499773345,
7.945137562779999
],
[
0,
0,
11.36580119202
],
[
1.81499773345,
0,
13.07500056786
],
[
0,
1.81499773345,
13.07500056786
],
[
1.81499773345,
1.81499773345,
11.36580119202
],
[
0,
0,
14.889998301310001
],
[
1.81499773345,
0,
16.70500132653
],
[
0,
1.81499773345,
16.70500132653
],
[
1.81499773345,
1.81499773345,
14.889998301310001
],
[
0,
0,
18.51999905998
],
[
1.81499773345,
0,
20.3350020852
],
[
0,
1.81499773345,
20.3350020852
],
[
1.81499773345,
1.81499773345,
18.51999905998
],
[
0,
0,
22.14999981865
],
[
1.81499773345,
0,
23.9649975521
],
[
0,
1.81499773345,
23.9649975521
],
[
1.81499773345,
1.81499773345,
22.14999981865
],
[
0,
0,
25.78000057732
],
[
1.81499773345,
0,
27.594998310770002
],
[
0,
1.81499773345,
27.594998310770002
],
[
1.81499773345,
1.81499773345,
25.78000057732
],
[
0,
0,
29.41000133599
],
[
1.81499773345,
0,
31.224999069440003
],
[
0,
1.81499773345,
31.224999069440003
],
[
1.81499773345,
1.81499773345,
29.41000133599
],
[
0,
0,
33.040002094660004
],
[
1.81499773345,
0,
34.854999828109996
],
[
0,
1.81499773345,
34.854999828109996
],
[
1.81499773345,
1.81499773345,
33.040002094660004
],
[
0,
0,
36.669997561559995
],
[
1.81499773345,
0,
38.485000586780004
],
[
0,
1.81499773345,
38.485000586780004
],
[
1.81499773345,
1.81499773345,
36.669997561559995
],
[
0,
0,
4.35802130819
],
[
1.81499773345,
1.81499773345,
4.35802130819
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10799999427582834092248667687671971522575371822774286503643672133024585039035352605796387953271439748928207378881456657661918001172745403062510344081958577
| 1 |
VASP
|
DFT-PBE
| null |
[[0.0, -0.0, -0.16801909552423505], [0.0, 0.0, -0.16801909552423505], [0.0, 0.0, -0.08001019500862554], [-0.0, -0.0, -0.02311011397588386], [-0.0, -0.0, -0.02311011397588386], [0.0, 0.0, -0.08001019500862554], [0.0, -0.0, 0.013240158752415503], [-0.0, 0.0, 0.45722462157440463], [-0.0, 0.0, 0.45722462157440463], [-0.0, -0.0, 0.013240158752415503], [0.0, -0.0, 0.01496177019808457], [-0.0, -0.0, -0.0029721965818301083], [-0.0, -0.0, -0.0029721965818301083], [0.0, -0.0, 0.01496177019808457], [-0.0, 0.0, 0.007728225333620189], [0.0, -0.0, -0.0027711362248239537], [0.0, -0.0, -0.0027711362248239537], [-0.0, 0.0, 0.007728225333620189], [0.0, -0.0, -0.00691215682577168], [-0.0, 0.0, 0.00902200502218153], [-0.0, 0.0, 0.00902200502218153], [-0.0, -0.0, -0.00691215682577168], [-0.0, -0.0, -0.0013688559343999563], [0.0, -0.0, -0.0019910631773090272], [-0.0, -0.0, -0.0019910631773090272], [-0.0, -0.0, -0.0013688559343999563], [0.0, 0.0, 0.00493703449518181], [-0.0, 0.0, -0.007768848781710946], [0.0, -0.0, -0.007768848781710946], [0.0, 0.0, 0.00493703449518181], [-0.0, 0.0, -0.007247943048597816], [-0.0, 0.0, -0.0014722143276435292], [-0.0, 0.0, -0.0014722143276435292], [-0.0, -0.0, -0.007247943048597816], [0.0, -0.0, 0.210911800278594], [-0.0, -0.0, -0.17671971250772386], [-0.0, -0.0, -0.17671971250772386], [0.0, -0.0, 0.210911800278594], [-0.0, -0.0, -0.23766465484023647], [-0.0, -0.0, -0.23766465484023647]]
| null |
[]
| null | null | null | -141.942636 | null | 0.457225 | 0.071803 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:59:02 |
89668622535589497530695780939041216225389429184012432044744854846297151964899464591914321089520487285977315106278942235661070071034622584133245737284717
|
PO_8966862253558949753069578
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
12052737280572142310726960748372676370432007562757982481833211844623085042144301627394696404075629845836484676084897587895571035218364654618687078525547448
|
CO_1205273728057214231072696
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu165Zn70
|
Cu33Zn14
|
A33B14
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.7021276595744681,
0.2978723404255319
] | 2 | 235 |
[
[
28.70939215507,
0,
0
],
[
0,
27.908678561060004,
0
],
[
0,
0,
19.98509966926
]
] |
[
[
7.19460053191,
19.04887972086,
7.76298954761
],
[
6.53570108213,
20.179910890040002,
9.96299000741
],
[
5.8147715044099995,
17.03237138581,
8.47458973482
],
[
5.303279599750001,
18.197222257059998,
10.7036102613
],
[
4.51495933108,
14.91166809946,
9.141881931819999
],
[
13.36777832665,
20.63574924961,
5.50528762773
],
[
12.737782524610001,
17.42991031529,
4.0888395518300005
],
[
10.38492928836,
22.02045199728,
8.503742095749999
],
[
12.84377138594,
21.767632393760003,
7.73279999976
],
[
12.201652138830001,
22.957418085249998,
9.986660094620001
],
[
11.073859532890001,
20.87157168789,
6.23514971321
],
[
9.63030171928,
18.905811427139998,
6.94256940212
],
[
12.070929544519998,
18.59925919104,
6.342890150410001
],
[
11.583409357959999,
19.780011831139998,
8.561951565749998
],
[
8.97517000974,
15.656982153340001,
5.5587080458800004
],
[
11.32776924103,
15.33358092156,
4.7285510435900004
],
[
10.82879237242,
16.51170884374,
7.0021018146200005
],
[
9.95659225748,
13.26200113612,
5.51703006536
],
[
10.95273091759,
20.92173766749,
10.805090534589999
],
[
7.8095306647600005,
17.95843113581,
9.93266816531
],
[
10.16780796526,
17.70767003082,
9.278192635249999
],
[
9.62663981444,
18.89455054058,
11.39971085418
],
[
7.04222930653,
14.68554018382,
8.54023943344
],
[
9.49419739488,
14.44080111309,
7.716379637449999
],
[
8.91492850006,
15.610160572380002,
9.99695787904
],
[
7.53926938732,
13.48190063847,
6.23129201288
],
[
6.23587997747,
11.55825228338,
6.90455861821
],
[
8.613011854480002,
11.25805017128,
6.2792513243900006
],
[
8.13396908346,
12.45702766726,
8.45487789157
],
[
7.415891769770001,
9.20714003946,
6.98860250935
],
[
8.2934206971,
16.80958786881,
12.105199047040001
],
[
6.45943080112,
15.86227107872,
10.709589961399999
],
[
5.10546794538,
13.80002068379,
11.507398373680001
],
[
7.584090679220001,
13.4878221291,
10.67276982574
],
[
6.93240920372,
14.6483602078,
12.85060835278
],
[
4.287217425590001,
10.525208819289999,
9.85267776999
],
[
6.76916868276,
10.384622365699999,
9.230979463310002
],
[
15.301682132,
21.58272207465,
7.01392892057
],
[
17.164792638290002,
22.548570643279998,
8.4584180857
],
[
14.46628098564,
18.3204781639,
5.53218040287
],
[
17.06568836973,
18.09421795401,
4.8590619671
],
[
16.45092228175,
19.26446113889,
7.1216111483
],
[
13.82753259602,
15.12983190125,
4.05545906667
],
[
15.67050262569,
16.121641893499998,
5.48400942056
],
[
14.70489747848,
22.73432235382,
9.24584933701
],
[
13.40174090651,
20.617947735330002,
10.05873929379
],
[
15.816391432820001,
20.45130989803,
9.34562036859
],
[
12.623358581900002,
17.51509193698,
8.47489136571
],
[
14.53444956678,
18.26488812005,
10.03734995945
],
[
14.398308199990002,
13.877259358709999,
6.280690685830001
],
[
13.828807912590001,
15.19311088691,
8.496508246160001
],
[
12.462361771420001,
13.12857973911,
4.7167186458699994
],
[
13.64873956303,
10.808609561639999,
4.777208868740001
],
[
12.94000222339,
11.95926261398,
7.0568398835
],
[
12.26649219664,
8.6193408114,
5.57738799398
],
[
13.98855057358,
19.49657933817,
12.284129666050001
],
[
12.01376784498,
18.62752253461,
10.78209779394
],
[
10.74483844137,
16.548481353470002,
11.441097787350001
],
[
13.18902233605,
16.29538128614,
10.76843973557
],
[
12.59362941804,
17.46199960857,
12.94581787862
],
[
11.37713087159,
15.32862253307,
9.28928947694
],
[
12.43011901681,
13.05845849484,
9.17702986816
],
[
10.64295070179,
12.04515862462,
7.70393868618
],
[
11.74001929111,
9.82410221199,
7.75500955845
],
[
11.086480404340001,
10.95068829437,
9.89450921184
],
[
9.82656817681,
8.85007256694,
6.26240232871
],
[
10.354977870159999,
7.881879744200001,
8.418957356810001
],
[
11.30165964785,
15.320489082580002,
13.67842110096
],
[
9.35456875166,
14.41770782881,
12.14669181561
],
[
10.49356932646,
12.12747739874,
12.16665237205
],
[
8.749142637730001,
11.23279255307,
10.73757813293
],
[
7.418352442820001,
9.1216885375,
11.38350216267
],
[
9.70968885282,
8.90395866085,
10.74576979289
],
[
9.15865155095,
10.069280499629999,
12.859487942840001
],
[
8.99498239662,
5.65183790611,
9.110337690849999
],
[
8.53986900954,
6.76554911208,
11.36954247341
],
[
19.051959531,
23.42515763555,
10.10306845108
],
[
18.331098746290003,
20.19209254458,
8.6561186129
],
[
20.73774811636,
19.899949798189997,
7.84739857088
],
[
20.1247600631,
21.18027238261,
10.07071986107
],
[
18.959358847769998,
19.1053005726,
6.326649708280001
],
[
17.539169490480003,
16.947787734130003,
7.02049071537
],
[
16.70930882731,
13.76336988477,
5.60138087916
],
[
19.27838907753,
13.479752179850001,
4.91958923236
],
[
18.73369131612,
14.67109894349,
7.10353975375
],
[
16.04823975183,
10.47792156257,
4.0446691476400005
],
[
17.92789762291,
11.42220087668,
5.65927813473
],
[
17.15174842524,
22.39003979762,
12.948479638930001
],
[
17.73765849141,
21.356768787420002,
10.77538782958
],
[
16.36677255521,
19.302921723249998,
11.54365758172
],
[
18.88613133451,
19.11551898047,
10.75676079918
],
[
17.01125193174,
18.11769224573,
9.39969167445
],
[
15.693400114480001,
16.01172124706,
10.061067672590001
],
[
18.07728958178,
15.8842001736,
9.27509165803
],
[
16.13982970699,
14.89723744267,
7.78190762536
],
[
14.829910252960001,
12.8914925678,
8.53537100504
],
[
17.30523092232,
12.655897675630001,
7.782881311040001
],
[
16.75645849801,
13.76809014361,
10.05136256641
],
[
15.49341883441,
11.72968975607,
6.24822038511
],
[
14.11284895911,
9.61332042935,
7.06399964831
],
[
16.5871589004,
9.3344706092,
6.21425251348
],
[
16.07207917568,
10.52483839539,
8.509171451770001
],
[
15.2760699652,
7.17922794006,
7.06988938832
],
[
16.947311474830002,
18.14013993407,
13.68262805811
],
[
15.10330955001,
17.178059105680003,
12.14050044471
],
[
16.251427844520002,
14.783617849,
12.217030022449999
],
[
14.25869014031,
14.01170206733,
10.72269238392
],
[
12.99115247221,
11.958310095380002,
11.524580750870001
],
[
15.44341160791,
11.67288260512,
10.82134156026
],
[
12.23491091328,
8.60417989035,
9.97094882949
],
[
14.6609017027,
8.48343228249,
9.232021942000001
],
[
14.03253047405,
9.57245738141,
11.4885914231
],
[
11.529459762810001,
5.48800999868,
8.50476869913
],
[
13.42942744715,
6.298518658960001,
9.91712094505
],
[
13.225858347019999,
16.30403862186,
15.21583903906
],
[
12.38376840338,
13.013430823910001,
13.595652526390001
],
[
11.16982049007,
10.96246777439,
14.43281054039
],
[
13.48837247318,
10.71878176589,
13.65982052941
],
[
13.04412838168,
11.91776984541,
15.98644246177
],
[
10.409117969030001,
7.72930743156,
12.929318139760001
],
[
12.749440293920001,
7.493860708950001,
12.25182870197
],
[
12.25083914098,
8.599247960709999,
14.3755694643
],
[
10.854388663910001,
6.5219901060600005,
10.7269998847
],
[
21.38537080427,
18.83775926494,
10.052611424130001
],
[
23.69790075312,
18.60954110015,
9.367480670459999
],
[
20.51320773172,
15.49638751738,
8.534889453969999
],
[
23.00889113204,
15.31329756715,
7.8627976215799995
],
[
22.494822135390002,
16.52806041304,
10.07120141214
],
[
21.02357778114,
14.40647869287,
6.342810773859999
],
[
21.68301169969,
13.271621573980001,
8.5759482974
],
[
18.96960900626,
9.15774136651,
5.57301170019
],
[
20.932998554050002,
10.11937768622,
7.01338916003
],
[
20.70327223481,
19.915999736600003,
12.23703820482
],
[
19.95036978275,
16.76948154398,
10.73267795391
],
[
18.70224761878,
14.696769319760001,
11.54214942727
],
[
21.16006840475,
14.37350038223,
10.76848206973
],
[
20.488992592200002,
15.537107687530002,
12.86483792231
],
[
19.234430344139998,
13.47539176137,
9.221650072800001
],
[
17.9040687826,
11.30912104355,
10.064639617340001
],
[
19.81047125926,
12.326532619060002,
11.60042239851
],
[
18.52403138872,
10.2332777437,
7.7894325223
],
[
17.09619013201,
8.167640615969999,
8.42293147608
],
[
19.58514240089,
8.04653845952,
7.77187972121
],
[
19.05710842321,
9.16273150562,
10.01610879467
],
[
18.32064220877,
5.945409430400001,
8.557379476469999
],
[
16.73856173187,
13.75222012538,
14.46630215272
],
[
19.226587941,
13.48171013475,
13.72904217278
],
[
17.302600912629998,
12.67246091573,
12.201308173780001
],
[
16.04542982196,
10.5381895311,
12.91333170259
],
[
18.34814882923,
10.22493791418,
12.22028975277
],
[
16.62142840292,
9.27571079512,
10.680617520650001
],
[
15.203038247430001,
7.34814123846,
11.47334054196
],
[
17.63542149501,
7.05280226299,
10.68794133033
],
[
17.01504083906,
8.17242966782,
12.93979055259
],
[
15.86011203656,
6.0815190465699995,
9.22196228723
],
[
14.55121918591,
3.99866249926,
9.93786997522
],
[
15.42816072677,
11.648228248690002,
15.218648968930001
],
[
22.71161007698,
10.980057617870001,
8.59644861438
],
[
24.04255902499,
13.030412113839999,
12.3114616581
],
[
22.2578196324,
12.02765874123,
10.7688577854
],
[
20.845562638340002,
9.965201967270001,
11.475219120310001
],
[
23.37246748166,
9.77393094062,
10.69406919999
],
[
21.51628919407,
8.912891168609999,
9.30864147983
],
[
20.294049077169998,
11.23645974968,
13.64518878536
],
[
18.77161213994,
4.69505943126,
10.65908001675
],
[
3.99866249926,
16.08861066516,
11.485897912170001
],
[
10.301372240060001,
17.62471095253,
4.78740081776
],
[
9.75000155668,
23.16153223769,
10.66429770197
],
[
8.47555812873,
21.17053023404,
11.422708886599999
],
[
9.00658195646,
19.966260968060002,
9.1784692296
],
[
8.33305076263,
16.77503790248,
7.775298204629999
],
[
7.21093093413,
18.988897507910004,
12.2680691441
],
[
5.83381129287,
16.90459101562,
12.94573850207
],
[
5.73053181778,
12.54184944859,
9.212849859290001
],
[
6.19148202717,
11.486321253769999,
11.460111116959999
],
[
5.47024023502,
8.22100811642,
10.02410995091
],
[
14.88798742871,
12.808491155350001,
3.99866249926
],
[
14.11700829033,
23.910021353570002,
11.481669787940001
],
[
16.61850205411,
23.63484931357,
10.82440020332
],
[
15.261512305930001,
21.604540042360004,
11.45285080852
],
[
13.89874923668,
19.44708012159,
7.75177099521
],
[
15.06854262111,
17.2507997761,
7.83540212829
],
[
13.24623166152,
16.25755042241,
6.23431890532
],
[
11.818819038180001,
14.19164870618,
7.02487230093
],
[
11.11725204689,
10.89350013598,
5.55280772233
],
[
12.772131403680001,
21.8009811283,
12.284859930309999
],
[
11.514748642210002,
19.67903956777,
13.005890051660002
],
[
9.927619816730001,
13.293661796030001,
9.94631034837
],
[
11.78420027884,
14.205608395439999,
11.444389268290001
],
[
9.18509981741,
10.10969903889,
8.48279197832
],
[
10.16486044937,
17.73963761339,
13.69851924342
],
[
8.80774899048,
15.57318168362,
14.30922125204
],
[
8.0451308487,
12.31931993655,
12.844607485600001
],
[
10.03225927671,
13.20414092294,
14.34723203595
],
[
7.89441065556,
8.09174075886,
9.20474815942
],
[
19.92792209441,
16.71019784467,
6.3601201535300005
],
[
19.33927089138,
17.94632885782,
8.600179312229999
],
[
18.13174189508,
15.74056036872,
4.8196276970600005
],
[
19.680007961679998,
22.27947884701,
12.302682611669999
],
[
18.29773942821,
20.1530710326,
12.99387773376
],
[
17.53536999962,
16.943332063790002,
11.43404914971
],
[
14.677729531299999,
8.40088067049,
4.86212061016
],
[
15.79234033817,
20.38932739602,
13.721930033900001
],
[
14.52788248021,
18.36974983437,
14.44047831512
],
[
13.70666856922,
15.14026197992,
13.02824248814
],
[
15.62642747336,
16.12818781299,
14.42341235687
],
[
14.82785175443,
12.73403065968,
13.001497882559999
],
[
13.61928027944,
10.74603967316,
9.31493868613
],
[
12.82667896884,
7.523208865370001,
7.70745771323
],
[
13.921461513519999,
5.26908947378,
7.80119083524
],
[
11.8534589646,
14.18448894137,
15.938282063
],
[
14.37510908031,
13.98250208047,
15.251309773370002
],
[
11.71205228666,
9.845719092440001,
12.27118070486
],
[
9.585311090740001,
4.50069801093,
11.44400826085
],
[
11.975137923980002,
4.22397019055,
10.65840796196
],
[
11.548261421620001,
5.4582490842,
12.94502940489
],
[
21.884998560590002,
17.63587129546,
7.75754960805
],
[
19.820319243230003,
12.27803883878,
7.10353975375
],
[
19.33303189455,
17.88517187193,
12.98955964944
],
[
21.836219024730003,
17.6955201269,
12.24342007944
],
[
20.300827834539998,
11.22995087258,
9.32021987259
],
[
17.73000130022,
7.04917210877,
6.393368344440001
],
[
18.15678255072,
15.77885161644,
13.69518013655
],
[
17.77821990846,
11.38381966887,
14.48714114298
],
[
16.38497095224,
4.932569944170001,
11.47984941906
],
[
14.63577108697,
8.43093263232,
13.63000140546
],
[
13.91180932504,
5.24529238409,
12.303539878410001
],
[
23.57839141944,
14.12352775097,
10.06735958712
],
[
24.710729655810002,
11.812098490279999,
10.13136883704
],
[
22.93800258112,
15.28463204906,
12.192290997699999
],
[
21.697019014880002,
13.25712212418,
12.983971540319999
],
[
22.81916001046,
10.847821577340001,
12.961931318269999
],
[
20.128099169970003,
6.77268770981,
9.94379146585
],
[
21.97411196739,
7.724581880950001,
11.563819225420001
],
[
19.58919060494,
7.95119134766,
12.18977740695
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1136202817006847513588082436983958580700307156382288160446425456358562001309398271252404780055689548112120244561262430004098503936834483721506396854863142
| 1 |
VASP
|
DFT-PBE
| null |
[[0.03852799807848112, -0.20951569063851294, 0.21653686228700914], [0.385852822824977, -0.2154096901577061, 0.10667614624460545], [0.35660856818738873, -0.1799999273858371, 0.41290084016135475], [0.21677700342952033, -0.3152508127058261, 0.1474739152075499], [0.7612726185826961, 0.03073395247453666, 0.5548016296675423], [0.32119263476517684, -0.23214089434161722, 0.44555180800908567], [-0.23775670037451804, -0.17238585908356052, 0.15281409885846783], [0.4597617873070603, -0.3076249173237257, -0.15474191286976216], [0.13653386637045034, 0.40160392204609086, 0.13170893202316455], [0.2656480399244255, -0.1290077298355601, -0.03816701503342147], [-0.2170567395783985, -0.08852877780699882, 0.5054276851696908], [0.029100787017115826, -0.1294257913962916, 0.11141314882450494], [-0.23971691030011255, 0.24610559028846157, -0.8254664083207454], [-0.8572442291449559, 0.13184674321415596, -0.03381413543736751], [-0.06940696083607592, -0.46685186455105226, 0.08447208942740407], [0.049656765971901044, -0.03331122743442118, -0.18953101106130785], [-0.30135656501706326, 0.17720770810567488, 0.4878217912996736], [0.1223717096126332, 0.06102876033300362, -0.17199813655368165], [-0.17425813724176875, 0.11864309414293595, -0.061319809340843724], [-0.9608612754820688, -0.31827083182781374, -0.021222923412680315], [0.5735686342437485, -0.27336186707391225, -0.33509665265031596], [-0.14433202574129006, -0.1410718654767913, 0.6481244885701125], [-0.4932679044481447, 0.23600886366489163, -0.4883087584559009], [-0.5862416073854791, 0.2399010013686757, 0.03832385239630351], [-0.11096680511636851, 0.10320978341448145, -0.19884663619563903], [0.42363365799110536, 0.5060689185844905, 0.17490091331915414], [0.3169096892063424, -0.31435761106869137, 0.5067574603185858], [0.266626602224637, -0.1908268476333168, -0.33421270698869554], [-0.17319164317417088, -0.2955756940874899, -0.28644878800947904], [0.04674010524315703, 0.27760161808034634, 0.11829188129425258], [0.13738078813001334, -0.229303937846469, 0.5386304120022494], [-0.3088220234902483, -0.2057279397696962, -0.6333838333426484], [0.008759238161746377, -0.06518983554756576, -0.6195533490407622], [-0.5057835260061314, 0.4994318699198398, 0.17772964228051183], [0.28200077755397207, 0.0972941866190881, 0.20972189320413814], [0.8975303483503017, 0.14398389821777813, 0.11783782427318752], [-0.2923278751236769, -0.4250986732266821, -0.36131266063212614], [-0.2285547180506686, -0.3021078416963113, 0.37208455924738165], [-0.11091486880931577, -0.3509325983136447, 0.6051248258764765], [0.6969826695434698, 0.45217754381477443, -0.08827475270121611], [-0.11249095575106478, -0.08628111841959754, 0.5366064386897782], [0.1368969062989576, 0.2551707898630434, -0.2476760208007296], [-0.09553606549222354, -0.08086585852284099, 0.19470767247813894], [0.038561936655367064, -0.22818705013440416, -0.15669286681984232], [-0.08640710253076508, 0.05878984270025477, -0.3582998406022052], [0.01548678969809297, 0.06318283152353758, -0.31182301644034527], [0.24858773438889303, -0.12230897466748038, -0.6885515042916209], [-0.3778705723855741, -0.6443166830876813, 0.5461997430895399], [-0.2056580057324767, 0.6969307332364171, 1.2084190254845594E-4], [-0.620496430101502, 0.7455343748831299, -0.07158520040711958], [-0.5264968565446606, -0.14049593811145397, 0.15716183624590271], [-0.15664967226744203, -0.290279733430696, 0.1539541265093186], [-0.34544997548397816, -0.31634456047910514, 0.1638960726534541], [0.8682902074796086, -0.5102248515904336, -0.5852928698952583], [0.024845095163962543, 0.4477809554454583, -0.1093418671927382], [-0.44316685165155484, 0.08073370376133056, -0.13569414370295405], [0.5524464981200022, -0.28216584245064463, -0.4448498965325808], [-0.04011694054177783, -0.1603916574795489, 0.11202969963793301], [-0.09497607897360538, 0.10708289494637495, -0.2550309217886043], [0.18435897763223394, -0.17683386953906755, 0.4593534959427051], [-0.17020967639596452, 0.4761957718327884, -0.40308487812838684], [-0.027291758024922345, -0.06321677010042352, 0.6408868299387528], [-0.9447491932158953, 0.5044316393601744, 0.23250599115357215], [-0.06305993273754149, -0.29123464157125983, 0.08806495058955752], [0.39295575559051665, -0.09442072044274438, 0.47350588250414594], [-0.08216478042002143, 0.40448458731450126, -0.042078178909096174], [-0.06254211232959982, -0.9419292060091901, 0.310467016027493], [-0.30081200512430234, 0.6031908412148393, 0.4901594393379089], [0.20871093498962637, 0.2730019124705764, 0.2425816347218038], [0.2724367837433392, -0.3760168061783946, 0.035914727658263014], [-0.7719745831607321, -0.3585605505791927, -0.602598458781921], [-0.38621689119520813, 0.039803780036875666, 0.3963568123711783], [0.9326305501633019, -0.17756200627952973, 0.03942479926164923], [0.4119089081187336, -0.1862410259868184, 0.4802627446296213], [0.4797418388965082, 0.5504055555190881, 0.35372481759380686], [-0.325779999074261, 0.3298737113559131, -0.09816373409657508], [-0.4792749263538954, -0.4606657875822951, -3.681821371263594E-4], [-0.3025315596865238, 0.5994277729473942, -0.8629505380495526], [-0.1047879272396781, 0.019752765968484416, 0.33592660512143596], [0.4376826861593026, -0.14641976244063784, -0.1684669818949572], [-0.46670891115144175, -0.26322965921087066, 0.2732096576987874], [-0.2745589732404348, 0.3180178351637548, 0.07489369743263773], [0.8196017193906808, 0.11060067986268977, -0.5885334897670045], [-0.5205534918227241, -0.008237818207771338, 0.20640311176138185], [-0.8806752169386706, -0.31603654218282207, -0.2550226942548138], [-0.07291189023084306, 0.20664479556647875, 0.6014563742476225], [-0.13351281880673893, 0.12385677946182445, -0.42526065279818326], [0.050456893633030395, -0.07559972267603786, 0.0958111736533445], [0.060538193630743066, 0.23716688904590916, -0.5125049068921351], [0.26879661426189017, -0.24591687123214118, -0.6959876521756773], [-0.03685318073124571, -0.21617690768367331, 0.21188162082415313], [-0.6713343613932066, 0.42001765689016596, -0.7221825771021492], [-0.37681590539780013, -0.1410600383969674, -0.36981067459602307], [0.11663197635201251, -0.8677903848018338, -0.4544879381473285], [0.6844886452616834, 0.1979308088405803, -0.04164571916423128], [0.5196726314862752, -0.4133538687406961, 0.07182071356187358], [-0.0682191106450677, -0.25461800243649196, 0.38426079503650884], [0.1921478810275593, -0.27193387574039285, -0.5468785146272589], [0.003386144375666308, -0.7474714448699386, 0.24990876778313553], [0.4524809341233003, 0.14023471391360454, -0.24968096794131014], [-0.05525508849549696, 0.037457904464849895, 0.0319290017576116], [-0.08079489604389764, 0.013679817589347122, -0.1846597968364503], [0.014370930427751907, 0.3310337936203783, -0.5015648580550355], [0.08233910129220834, -0.3199549051505635, 0.3027449613442157], [-0.10837616041407437, -0.17198579525299587, 0.2805460467356334], [-0.6440276909632888, 0.7573177459337591, 0.222057023239595], [0.19694299056485443, -0.13151198543305365, 0.05629792840344704], [-0.12455200606712451, -0.41936562483726625, -0.7766822751515028], [0.1679717872049395, -0.12793197979244791, -0.6673964580327126], [-0.18104071041033953, -0.04222473185474005, 0.2903578950017061], [0.2974438584788028, -0.3672457409368243, 0.24079060345977715], [0.4556845300929892, 0.21654663248338543, -0.37745970991690936], [-0.41899692847927794, 0.27434557158274286, 0.13977088669616325], [-0.33951380985410845, 0.3081797616337248, 0.6527144239835061], [-0.16289077086842335, -0.09149068997159077, -0.16319467539781118], [0.0870010276262692, -0.08788291640444197, 0.5421636235444214], [-0.181341015393694, -0.08063394491412033, 0.13142611054911496], [0.6503968305588853, -0.04889571909627673, 1.0671234739328381], [-0.08591499316591882, 0.06644916243837924, -0.7095527985128188], [-0.42766669221105225, 0.1324596944815507, -0.1664147264350811], [0.2538667257572439, -0.22529764311134126, -0.265650611028735], [-0.11238708313695929, 0.26412903149834827, 0.10081197153540294], [0.12089178197206105, 0.559464584443327, -0.6890266443680243], [-0.09769784999568613, 0.34148173309263163, -0.12705677588547995], [-0.6642216584312906, -0.4155969001403402, -0.14238415711638133], [0.579629755543062, 0.5314585736412141, 0.4224977441071498], [-0.533920663128031, -0.03829916979493191, 0.24189669253374194], [0.1550468458408738, -0.025723898616963867, -0.32842360852533165], [0.5220848415494871, 0.041795871655908506, 0.22656108376905001], [0.2816706477606269, -0.022968189017997163, -0.40799568735961134], [0.0707830158625426, 0.052659815805445646, 0.31033588970770637], [-0.08959475765373479, -0.4716999388371239, 0.2861906491368011], [0.02324792516687529, 0.1403380723068481, -0.07070896805842779], [0.34727803064806223, -0.2733459262271931, -0.40978260485474277], [-0.1552839016582135, -0.6120616653036198, -0.9114076267506216], [-0.8266234052600392, 4.3811617434589135E-4, -0.5239936293888909], [0.5230927144388275, 0.24828691518467666, 0.5825978383579967], [-0.5208995624627886, 0.19656400978962799, 0.7760585252460079], [-0.23821487116247836, 1.0264794570076043, -0.252452618386996], [-0.4610026022468451, 0.1721729716467305, -0.8230655111164955], [-0.520442420116552, 0.26866188839607014, -0.15312880202595575], [-0.03529817684483493, 0.30950490879486253, 0.7251306053034695], [0.49500082875277573, -0.26754705756745295, 0.04897902287590587], [-0.39447990622521295, -0.4756666385658847, -0.49000157353330304], [-0.20181111946454053, 0.0018280551640840886, -0.07489883964125682], [0.2255228718488571, -0.07124581463826009, 0.16582080133957697], [-0.11043715762860294, -0.05884383589075515, 0.22158599693008701], [0.4806535524846716, -0.709708607433977, -0.015414798777425803], [-0.44736495076817445, -0.531901832024179, 0.49486558866609387], [0.6618757828592648, -0.01152420373622743, 0.5055176738205248], [-0.477061719764242, 0.2803547565750035, 0.08212415697193066], [-0.05458505871243042, -0.5218467572904236, -0.15491109153333], [0.3098237257292457, -0.4082096032381652, 0.47138677833222176], [0.330406958389712, 0.10588270345468091, -0.3077159344162835], [0.016003067443448926, -0.12620368347557404, -0.09037585914297352], [-0.3252446951570144, 0.5504554349426931, 0.2652366632348988], [-0.19563069892526436, 7.327647282193606E-4, -0.22893061350072358], [0.22972199940720048, -0.12607409981837314, -0.20200498072947992], [-0.012307876329775714, -0.08472817141663441, -0.1742987606898595], [-0.19955163299731535, 0.06824585012988692, -0.10369417946639908], [0.4154308068019438, 0.4230649297178347, 0.72101066775786], [-0.2823735876788556, -0.1588659641822669, 0.14544994189507876], [-0.14536406701114005, -0.2663828615360925, -0.5063219152485494], [-0.04368717598600732, -0.37852671820536915, 0.23863807493182887], [-0.32146774292629776, 0.7143026566142661, -0.09114410511066455], [-0.07088277470975281, -0.13047583039630836, -0.4902946794245908], [0.027388945767823015, 0.20418064919621406, -0.10670082884597706], [0.3101610546146576, 0.13365268688117798, -0.10094515473863719], [-0.5034227380291103, -0.09840696056425773, 0.2435997920283823], [0.2133918874955779, 0.6354808260175105, -0.5474755250479344], [-0.23717203125452826, -0.07243520749185405, -0.6089876529911319], [-0.29063865959230806, 0.5353347704982789, -0.1182137197232425], [0.2810047317444556, 0.26564186927408256, 0.21157463096959386], [-1.046409114952585, 0.881923230970522, -0.3927089295768007], [-0.5167816818006266, -0.4441788383077905, 0.1492351216595859], [-0.04668611205265666, 0.25014582360047527, 0.036026827806159026], [0.10015788259905556, 0.04401113512900957, -0.1174099925160798], [-0.18535399500002656, 0.10372400427638977, -0.3135528554198048], [0.10303186299626117, 0.448062748477784, -0.5207175282776729], [-0.18700310130416653, -0.2345366493372481, 0.6685894504323399], [0.8476262421438227, 1.0361031004382184, -0.03147391629482274], [0.7312986845420599, -0.43327169960585304, -0.0867979103858154], [-0.03065321979921705, -0.09331977357739868, -0.046246967436586954], [0.4433077481677178, 0.054264184894599624, -0.3453296478022916], [0.04943102301352329, 0.2191146514677556, -0.7877616778421794], [0.021017235067916983, 0.21562360603626, 0.06903106538602094], [0.00994811679447842, 0.5018996158361378, 0.093160879331069], [0.45592878500239564, -0.1485980020116815, -0.3997547838266685], [0.3052497311625712, 0.06866391169061839, 0.10617015291648768], [0.3308635865150866, 0.11577682705865897, -0.2804889682199616], [-0.24370006509645442, -0.4251115287482298, 0.06576473447117927], [-0.037997836369853634, 0.1013848135755688, -0.011706752142204886], [-0.030542148093044855, 0.2350920078681091, 0.7994272923154317], [-0.49456785478704895, 0.1007291819766357, 0.3992215367928696], [-0.09330177584723187, -1.2606114145265304, -0.3098077848825266], [0.5413645243250159, 0.3258329638230375, -0.44832294423390967], [0.4336347395343603, -0.13090006260738274, -0.2142609207522029], [-0.32432372559333655, -0.12737199327382975, -0.20327664892097924], [-0.02620212401853861, -0.011190988617710836, -0.03118183884525881], [0.07659011205607329, 0.40747889539339344, 0.7061013480876902], [-0.2348467245169788, 0.061514184826645064, 0.35946455085442763], [0.014551936171143637, 0.17440469018741261, -8.731470235203327E-4], [0.13872804678821316, 0.5354047045354985, 0.4993598789991726], [-0.44974682180053377, -0.09724790674151636, 0.33463179699115086], [0.09751890113574205, 0.11372200049447331, -0.6242553846020519], [0.5247598184731342, -0.24735874652893214, 0.6133343619368429], [0.3483686930961698, 0.2188637116871443, -0.17757177647590597], [-0.24446882528500738, 0.36254370537553465, -0.22465692391740352], [-0.3770246790677349, -0.0754228306995414, -0.2597879789821182], [0.24719985228260247, -0.6319085336898335, -0.2356170273681175], [0.15876312000988524, 0.10728086997820964, -0.01120281569753473], [-0.053562787638956666, -0.09538899832571776, 0.8560275825856809], [-0.82366766374579, -0.1095151596232013, -0.5897917882160941], [-0.24333908205139476, 0.047231186166279485, -0.07395781546396459], [0.684681478084899, -0.37801198312259887, -0.10607193673186317], [-0.2715975752967048, -0.12375907749806186, 0.4364089610843557], [0.4126946375957296, 0.024567930119393955, 0.27769572049807556], [0.17261314470452402, 0.43830952138996887, -0.862623493581379], [0.6850373189213395, 0.08505573010567001, 0.5478827879705658], [0.1609840399124673, -0.18981897474397652, 0.1504831356914374], [0.34223763775963684, -0.2942778006320333, 0.20167793626130626], [0.07962504358305621, -0.08418772529076876, -0.4445758168131837], [-0.2884959012607361, -0.04446776325438415, 0.9444684286252935], [0.449027941035586, 0.16536674431851192, -0.10929507309430456], [0.021069171374969727, 0.07218786725727613, -0.06193481749168608], [0.18519201542852542, 0.07725602807224456, 0.4722074748278275], [0.5965507072250171, -0.2988708213705984, -0.1542431186337111], [0.45268456558461606, 0.3149829036367719, -0.5384288374243813], [-0.11863486660914542, -0.12705780432720376, -0.07155280449281935], [0.49757964637524604, 0.5818984979858014, 0.5834313903751501], [-0.23312871261734314, -0.1440250358867308, 0.9255893239011912], [-0.18353365314887107, -0.03469293889036884, 0.016025178940510983], [0.3547136643112566, -0.19553608228667324, -0.12327673832959185], [0.5234254153364822, 0.16991502784209103, -0.2806375780490531], [-0.7848434744508498, -0.10247393336109063, 0.5659303975609623]]
| null |
[]
| null | null | null | -606.370634 | null | 1.423721 | 0.587655 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:49:16 |
11968915789313895949847508461531130097446920161227327366028199034814165124330801424933035965222493122951891635587179852047587419698811928268901906183982630
|
PO_1196891578931389594984750
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
12058083133846678100064986722671855170309228687473550231076947610914394458864350649057734808838317035639200934938395479373496406981805947258945940324297994
|
CO_1205808313384667810006498
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu46Zn22
|
Cu23Zn11
|
A23B11
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6764705882352942,
0.3235294117647059
] | 2 | 68 |
[
[
21.39890186016,
0,
0
],
[
3.2422568954599997,
4.15211324572,
0
],
[
0,
0,
17.78597764328
]
] |
[
[
20.25151912168,
2.42596962234,
4.1928281241
],
[
15.26719037514,
3.03043263413,
5.10465830457
],
[
12.603779032899999,
3.5189900076100002,
5.42350861415
],
[
5.72184802321,
2.1280376795700002,
5.7363315977
],
[
1.44996085531,
0.15971091037000001,
5.9365404238799995
],
[
3.17515196009,
2.3742425705900003,
5.99567066186
],
[
21.77180760029,
2.80203984093,
6.19096872548
],
[
20.33380085341,
0.63085836055,
6.18740736427
],
[
17.745559104020003,
0.95975244959,
6.796511258350001
],
[
19.295539704099998,
2.94421911729,
6.76815795469
],
[
16.96981737264,
3.41868979903,
7.368260547999999
],
[
15.332972368010001,
1.3545290751299999,
7.2494073938
],
[
12.60747798013,
1.61877890185,
7.54224865383
],
[
14.238438536519999,
3.59783738061,
7.35113108851
],
[
8.48050064191,
0.012599704370000001,
7.61857185254
],
[
9.85195808927,
2.29688747673,
7.56089155954
],
[
7.291461089989999,
2.70896819017,
7.85497109375
],
[
5.849268553040001,
0.3215279452,
7.84291114992
],
[
3.16328781175,
0.71762222147,
8.04114085412
],
[
23.689370419880003,
3.01520821184,
8.13494806091
],
[
21.87498123998,
1.22199140371,
8.39353040196
],
[
19.402708630139998,
1.64426935794,
8.77299264512
],
[
18.43723048541,
4.11502852156,
9.38278976107
],
[
16.92364138762,
1.95531959854,
9.27931978226
],
[
12.49451985771,
0.13325206036999998,
9.59572000233
],
[
9.989242478380001,
0.46957050272,
9.76763902609
],
[
11.51764853217,
2.6093294528400004,
9.76019879747
],
[
9.14062249056,
2.97074146853,
9.73977785704
],
[
7.427089155090001,
0.92758907153,
9.96929250548
],
[
4.80998080035,
1.06929208859,
9.933028005670002
],
[
6.286548675220001,
3.27726195401,
10.22757850741
],
[
2.19432768236,
1.55346258474,
10.3504375315
],
[
20.871021343810003,
1.84657901681,
10.85946876311
],
[
22.64601858783,
3.95486781074,
10.65632829635
],
[
16.97781852888,
0.1932025227,
11.22724148634
],
[
18.528402390740002,
2.34159764146,
11.25992874963
],
[
16.05322989094,
2.7902921115300003,
11.514452303090001
],
[
14.56313096018,
0.79435817824,
11.527242511179999
],
[
11.86573057923,
1.05432167126,
11.97088863267
],
[
13.14749781686,
3.14565034234,
11.828741106930002
],
[
9.28907251437,
1.4027476833699999,
11.849442511169999
],
[
8.21349909479,
3.81871056864,
12.04937087354
],
[
4.11288006294,
2.1373511947700004,
12.24799746049
],
[
22.98031028227,
2.38687931735,
12.64827223506
],
[
21.23478819715,
0.34161021235,
12.759129524790001
],
[
17.7686523883,
2.98623047932,
13.53707263249
],
[
3.36940754502,
3.8664105834200004,
3.8127996615499997
],
[
1.67541142439,
1.72023800806,
3.85632976157
],
[
18.513310262700003,
0.37856264226,
3.5367703548100002
],
[
16.083117807900003,
0.59991208959,
4.88300193458
],
[
17.67987765478,
2.76400259817,
4.58409101436
],
[
13.389120035060001,
1.14480035472,
5.3156676333199995
],
[
10.98692104356,
1.40027113501,
5.2559976348
],
[
9.975722006029999,
3.87965059196,
5.44008243779
],
[
8.39342985833,
1.52743236811,
5.53276778934
],
[
3.92312248251,
0.15109061704,
5.187998390300001
],
[
4.876847606069999,
2.90263109686,
7.9883501566
],
[
20.95099057205,
3.52553063533,
8.76593871571
],
[
14.05620056126,
2.18545867584,
9.535737789379999
],
[
3.8549486096,
3.67652070874,
10.25647157161
],
[
10.80448198104,
3.3548604692899997,
12.15603178966
],
[
6.60461051107,
1.64222144295,
12.0963512076
],
[
5.776390296600001,
4.11253080612,
12.80171768975
],
[
18.87478048786,
0.77983756136,
13.24526855938
],
[
20.53493044757,
2.8894598813299996,
13.23266885501
],
[
16.06971904626,
1.0722607715599999,
13.64592963316
],
[
13.36493135439,
1.15637874748,
13.94493051347
],
[
15.099647645170002,
3.39911025003,
13.72421078677
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4553345637745175933256521142245294059217027845467258640517161294984100786597108855495318348624570124544318870589507565655418942745849101457924612771986585
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.01889710245426897, -0.21590077108082859, 0.2342517709797509], [-0.21299285210673702, 0.10494373616083631, 0.39253975091323284], [0.29325758644200717, -0.7013103523172903, -0.1279510059643385], [0.41454480425687573, -0.5995146762730567, -0.0721487864717711], [0.1748489770121014, 1.0860555434057166, 0.12219893140303201], [-0.402713610666089, -0.20279071020647588, -0.4702086983375898], [0.5265544492811943, -0.21950185977677256, 0.23325469672851065], [-0.2590696124380323, 0.07217604017745224, 0.272465580111606], [0.2549116225486416, 0.16365181774404766, 0.1619358627278596], [0.47170148149970964, 0.43540263085760106, -0.4320026025186633], [-0.4820645745297481, 0.3022878189979792, -0.3728589758654156], [-0.23373600745525688, -0.09130197091527041, 0.04783282457471222], [-0.5078748622515126, 0.1925417742077811, 0.2771707009980672], [0.16578274899579576, 0.661840815840655, 0.35418195994004337], [-0.278315870857537, 0.09750810249764197, 0.7268074795341526], [0.7423066105329313, -1.2582943353227716, -0.12678989525814952], [0.74491730984884, -1.1798124047157375, -0.08416612801456862], [-0.05940793617626857, 1.3314299116285448, -0.35769100310170576], [-0.15019979999652594, 0.6826477345760515, -0.06315609203871834], [-0.5656208366020934, 0.8125095852632414, 0.4946928104564927], [0.17198373836954822, -0.25565570013582295, -0.432486484349719], [-0.4697335582611865, -0.8791304974694981, 0.297415062110536], [0.15081069438047304, -0.6465406883154348, -0.6528866879722455], [-0.17650888195434147, -0.43851778083904175, 0.11184715123195554], [0.08285177949153094, 0.01972191271676992, -0.2252498205711838], [0.15093102206215958, 0.050981913133038785, -0.7961563334128329], [0.4377788454604795, -0.21724185908868546, -0.20823785179667073], [-0.7719894955657274, -0.29337380035679844, 0.790423285023417], [0.3748618661225485, -0.1451696915253387, -0.7998283845877202], [-0.21974662890704091, 0.4800925375243297, 0.33615903295101857], [0.5615245532161317, 0.06667284851330937, -0.33331796268897507], [0.1356859161691635, 0.12701975198342255, -0.042961096128992765], [0.8240646422511834, 0.31638158438116254, -0.45558477124577895], [0.12128104716452566, -0.036252056543674874, -0.041924941092247495], [-0.004116852220438036, 0.45091153205275614, -0.2823838720960938], [-0.176522765917613, 0.12295689295348487, -0.37287491671213474], [0.09516171270475429, -0.06446272724882739, -0.15521088229582253], [-0.7295863290719051, -0.4053705898595693, 0.5121526656017279], [-0.48583587033098374, -0.3253557668631866, -0.48617474187898135], [1.2088550847754576, -0.0960400019368937, 0.13639091297083983], [-0.5678355858543326, 0.19691162309227803, 0.17488085870553974], [-0.020516898169280186, -0.2464238930019828, -0.16791985089788675], [-0.2530768825133527, -0.1632887778155404, -0.015933133406229396], [-0.1577346782860686, 0.008534009424230531, -0.017080874370008773], [0.5686783938470003, -0.23087076881270366, -0.14895178596467445], [0.025827771231069347, 0.5228654288178639, -0.055630983945551944], [-0.6337124204734078, -0.10354402697472186, 0.30178799632020437], [-0.058968791560198866, 0.6255687046833658, 0.4010156533800677], [0.2521826524344941, -0.13657706092285063, 0.5897218541788746], [0.06714078949764594, 0.06641470964063138, -0.2719169064519498], [0.13332769929645194, -0.17183872808649006, 0.14151306697630864], [1.0707045080151676, -0.48354244528687257, -0.5103914591496919], [-0.3971836795171269, -0.1481460018740641, 0.16550301284691762], [-0.4641434632713811, -0.3489487342284024, 0.025457017989633447], [-0.3163029085892906, 1.3678562890444064, 0.007438204767503894], [0.38381085178233904, -0.3527395704223905, 0.40965199275581804], [-0.5668436538117114, -0.5190416824887137, 0.16355308733856128], [0.3461976526171929, 0.5382946257794232, 0.06672272793691447], [0.4027665754148656, 0.4417625144776833, -0.02152219995431096], [-0.6788178175965583, -0.0561719442922795, 0.301722690270742], [-0.48971258140891055, 0.34823396723034983, -0.0038890523786126487], [-0.0634749089731015, 0.21360683181585552, 0.6923423404856092], [-0.2611506642661753, 0.2863109768184876, -0.35521760075592673], [-0.16411873028666044, -0.3290987805170173, -0.0033892297008377577], [-0.2871188177925456, -0.4846696174161756, 0.18281991459254232], [0.15267988721350978, -0.40985459577540995, -0.028508918805059343], [0.6792975856607189, 0.5783478029343244, -0.218377772972641], [-0.6015864721256854, -0.3161440143429609, 0.08512874946806098]]
| null |
[]
| null | null | null | -184.105969 | null | 1.466424 | 0.674215 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:52:09 |
11674858381744176925818843016973201444216677799139786302355781694858317834203461421641555207582266476391462973323645972593986646720407913547888891754069516
|
PO_1167485838174417692581884
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
12059072134201907498824147609241048676812181535902515869660541220439663612155272051646942734602247919147853543365955235783513570530025145618905733179683437
|
CO_1205907213420190749882414
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu88Zn8
|
Cu11Zn
|
A11B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.9166666666666666,
0.08333333333333333
] | 2 | 96 |
[
[
10.34858012023,
0,
0
],
[
5.174292706,
8.962131088460001,
0
],
[
0,
0,
18.559301035769998
]
] |
[
[
10.324941783640002,
0.018918077749999998,
4.01537920069
],
[
1.28035962681,
0.72781946226,
6.11539166634
],
[
5.16297890174,
7.453288708360001,
6.1289809317
],
[
12.91827950754,
7.485420335800001,
6.11613251414
],
[
3.8629497658400003,
2.25698753093,
4.00282183048
],
[
7.74363754472,
8.959490495230002,
4.00617152089
],
[
10.347738728800001,
2.97447745815,
6.12079985528
],
[
6.48198961663,
6.70083076498,
3.98735927854
],
[
5.16648205348,
4.480710995640001,
3.99305851483
],
[
3.89392778742,
6.7069480511,
3.99186257481
],
[
12.94423034762,
4.49743828061,
3.9843800120300004
],
[
3.87998926524,
5.20384194968,
6.135389265170001
],
[
2.5767215661,
3.00531260194,
6.10443770244
],
[
11.62630973735,
5.226379598109999,
6.12611808413
],
[
7.74102870211,
7.45371204996,
6.09383828713
],
[
9.07043774505,
2.24724009059,
4.01440022324
],
[
12.95888855052,
8.93755081681,
3.98183996243
],
[
6.48717025946,
2.22791983832,
3.9779610950200004
],
[
5.17836207713,
0.0048790119400000005,
3.9997314368
],
[
6.47025776254,
0.7380484536699999,
6.1349606318
],
[
10.325989554100001,
7.48321895948,
6.112560569389999
],
[
3.87478216356,
0.75271194834,
6.13012924579
],
[
7.78571240799,
4.45624185116,
3.9757491351600005
],
[
9.0337922378,
5.23444954736,
6.11421160163
],
[
7.765392011189999,
2.9658783319000004,
6.09792882534
],
[
6.4645109003200005,
5.219828386850001,
6.0983997928700004
],
[
5.19786754135,
2.9979993758,
6.12921906135
],
[
11.635400998209999,
6.72387113156,
4.00573759575
],
[
10.351908643560002,
4.47613890636,
4.01589779415
],
[
9.07217873738,
6.74397985756,
4.02332743923
],
[
10.356247894960001,
5.98845797935,
8.2179600569
],
[
11.63667102301,
6.73898971845,
10.354930244230001
],
[
10.35006181583,
4.465491865120001,
10.34215061968
],
[
9.07144847312,
6.74090004742,
10.35478736644
],
[
7.75055917988,
4.47882183375,
10.333477408650001
],
[
14.213921766110001,
8.21047220235,
8.22487110852
],
[
12.92924934675,
5.9985282176600005,
8.242587954480001
],
[
11.6289291635,
8.20765168894,
8.22940086364
],
[
5.18015069539,
0.004270458390000001,
10.33205921429
],
[
11.66339975328,
3.71881782635,
8.23492017975
],
[
10.33728219128,
1.4828703729400001,
8.22740057458
],
[
9.04054982809,
3.7582679717,
8.24609110622
],
[
7.7475217039,
1.47903913146,
8.24330234343
],
[
9.04704812165,
2.2202679389,
10.31407777983
],
[
12.91227864036,
8.94165193856,
10.34835257412
],
[
6.4768618915,
2.2381012038,
10.33517077505
],
[
2.59976193268,
4.47252991922,
10.323057913520001
],
[
9.0542713877,
8.20552968917,
8.22997766657
],
[
7.77299099291,
5.98960100167,
8.199079021540001
],
[
6.473919667380001,
8.19261777037,
8.23178216014
],
[
5.16194171482,
5.95436839701,
8.2034076894
],
[
6.4822594969,
6.70619132799,
10.358168807470001
],
[
5.165751789220001,
4.49505169234,
10.34468008574
],
[
3.8787086569,
6.71213927747,
10.312109241389999
],
[
2.59942855117,
1.49351741418,
8.22743761697
],
[
11.64106848388,
2.25844805945,
10.33226030155
],
[
15.49889052459,
8.95508774259,
10.33529248576
],
[
6.44679934613,
3.75380171782,
8.24801201873
],
[
5.17271046677,
2.9860293920600003,
12.46059961201
],
[
6.449037764840001,
3.7247710676000003,
14.579059187879999
],
[
5.17517113982,
1.51446753161,
14.57173008643
],
[
3.8744223232,
3.75572263033,
14.54347203463
],
[
2.60501136852,
1.48273807869,
14.55680200326
],
[
9.07043774505,
5.2385400855699995,
12.432008178699999
],
[
7.76703775166,
2.97047158826,
12.46961149632
],
[
6.44671996958,
5.2370001805,
12.47138953104
],
[
5.18302941827,
5.96366074513,
14.58105947694
],
[
6.44650829878,
0.76992078438,
12.46406042959
],
[
10.36552965954,
7.45365913226,
12.449941987230002
],
[
3.86528872818,
0.73485751636,
12.45807014595
],
[
7.76486812596,
7.47524955386,
12.45049762308
],
[
9.03168082157,
8.19661834849,
14.557950317349999
],
[
7.78338932096,
5.99733756941,
14.5527908416
],
[
6.481190559360001,
8.19739094691,
14.55000207881
],
[
7.74385979906,
1.47181057364,
14.57540786658
],
[
3.8912819024200003,
5.21057837289,
12.45771030559
],
[
2.59023145491,
3.0018782432099997,
12.45448232589
],
[
10.3372081065,
2.9820288139400004,
12.46281157187
],
[
11.63127870938,
3.73422216882,
14.584028159910002
],
[
10.36875763924,
1.47999165006,
14.56523179287
],
[
12.930969172,
7.46014155051,
12.42564217939
],
[
14.23857083077,
8.19222088762,
14.551319729540001
],
[
12.919321986229999,
5.95661739926,
14.54183158593
],
[
11.64650842344,
8.191030239369999,
14.57704831528
],
[
10.35116250399,
5.99170183436,
14.53984188041
],
[
1.3002513902400001,
0.7480022730400001,
12.44414749908
],
[
5.15883015406,
7.479588805260001,
12.45006898971
],
[
9.06692930154,
0.75115087619,
12.46484890332
],
[
9.06058976108,
0.73432833936,
6.11404755676
],
[
1.2961502684900001,
2.23748206671,
3.98372912432
],
[
3.86726785016,
2.2396093582499996,
10.334429927250001
],
[
7.77679048377,
8.94845186301,
10.33518135859
],
[
5.18890857474,
1.48426210845,
8.233528444240001
],
[
3.87768205352,
3.74205928019,
8.231602239959999
],
[
11.64010008997,
5.20735039319,
12.46318199577
],
[
9.03925863621,
3.7397203178500003,
14.57458764223
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2440507872356501087757049521578170027631824436805088761909877936919906387296910341234889694375075351585584688130128417907513727471120874720947380207117610
| 1 |
VASP
|
DFT-PBE
| null |
[[0.13305876178567388, -0.2586386953557531, -0.03684392475573135], [0.1997598924463882, -2.709943942256863E-4, 0.16192197876458808], [0.055394956569936024, -0.09439500939964898, -0.15650106243835052], [7.492197958004268E-4, -0.27179297922422996, -0.07431005675437177], [0.2041590519200139, -0.07618593445861334, 0.15910764798736382], [0.11306585467467828, -0.04893891364867703, 0.12720795681888097], [-0.02425014162673461, 0.21001294221197828, 0.1852460086190258], [-0.062084969983363304, 0.05167096908799594, 0.18517710302353008], [0.08592373492057126, -0.05196098965411224, 0.1577177089976256], [-0.027220795545978994, 0.04558207986213949, 0.20916807733586287], [-0.01674405970545882, 0.04021309984295469, 0.2009210031525772], [-0.08804078220904782, 0.21193972778154874, -0.27421598792554197], [0.03325209203530172, -0.10076672009955502, 0.05173884624176785], [0.042134228983044184, 0.06176718149070397, -0.06245675166652302], [0.029691112566586582, 0.10892483407373055, 0.03546478440409324], [-0.13154181024304432, -0.03284174378749888, -0.05446987323936295], [-0.16352891895805158, 0.07723803034207778, 0.0891077904975076], [-0.09229184607444393, -0.004451095780678445, 0.21181374367038125], [-0.0070268280779772355, 0.06618793824052982, 0.1865320749946585], [-0.07273294137089895, 0.028919781273724094, -0.2869969474482733], [0.0812859769670201, -0.07729973684550678, -0.031980938064664344], [-0.05897496221054177, -0.02962889184229567, -0.2203318122478926], [-0.10792107495128551, 0.12113397999801988, 0.23798707132065297], [0.09722785212790193, -0.10281794711770731, -0.06345691124293472], [-0.05387491970213502, 0.1979601194297091, 0.11245701717417883], [0.04727078117264642, -0.016545056231900297, -0.032515727761048996], [-0.04524320831414191, -0.0894101523643097, -0.27739078752696394], [0.05454186416003012, -0.00548313705052845, 0.1678607154987673], [-0.012246169826346716, 0.12544880725029262, 0.1379649430291412], [-0.07432188383419568, -0.10921896840674213, 0.051144921146263726], [-0.0358581633634531, -0.12904012574986035, 0.06440204918712221], [0.0022851975103205884, -0.1400151416055697, -0.1562660635044584], [-0.07548402298210849, 0.06949797792863369, -0.08023696640872711], [-0.018528920317142608, -0.24173368452051697, -0.11328079899495595], [0.0552021237467204, 0.034228083231203715, 0.16348469596392748], [0.07467515356632669, -0.05586084067082496, 0.045826848992407854], [-0.08742577405820548, -0.0412579966343524, -0.15065797078448626], [0.07264603804523645, -0.09666478028411232, -0.045374848854790435], [0.11853613620365903, -0.10243176725041415, 0.23102863461730952], [-0.2968936421565609, 0.12104707667235735, -0.13000583252852416], [0.1059860618479245, 0.07675877649877921, 0.029327044196355487], [0.05531113856944496, -0.09740011611664122, -0.15736083971946124], [0.1306748338698669, 0.14195992490530698, -0.06197081295201966], [0.01060117728910199, 0.07665079011777846, 0.22045882480078396], [0.1359399412749462, 0.10961491847041152, 0.05040701420942528], [0.07752393714129881, 0.06471315280857674, 0.23785800188431394], [-0.14789094832655755, 0.20267963850030365, 0.1546349549304852], [-0.030325146889319542, -0.0962559746988952, -0.19632078332194533], [-0.08029713024957039, -0.09298604423802016, 0.12446973072921917], [-0.1274059318507157, 0.024478969910283817, -0.08148189511540717], [0.1538929342267515, 0.2382179564876498, 0.09833599808531437], [-0.12372616736289974, -0.04447290546300323, -0.08066582660755865], [0.17646980116883645, 0.04590501056341792, 0.16484892391057024], [0.06294114771844066, 0.05925572680114371, 0.18817706753190322], [-0.2794337870113257, -0.09941791877876947, -0.24001104463312412], [-0.19486965204964007, -0.12173973217334788, 0.10277269568185939], [0.023311174332890015, -0.0010099297727879466, 0.04436491908200249], [0.3303000004504351, 0.009406128006027047, -0.17978806839073083], [0.06993815098642722, 0.02037394476966967, 0.008379228944796126], [0.041245141112804695, 0.06584598136736078, -0.17230512640824094], [-0.056258847617942004, -0.15572304627428324, -0.12817880580616392], [-0.013051953916957057, -0.12129287424434955, 0.008746896861060576], [-0.06741795454221453, 0.05619302734761774, -0.1118306961643745], [-0.27446589926442944, -0.032504929122948924, -0.06528805173219025], [-0.10934392407618584, 0.08962869623062072, -0.1982650524008207], [0.1665756775648584, -0.061940988142028974, -0.011623962583437645], [-0.01229090704133274, 0.05631181236671856, -0.19693887679795916], [0.10500390000167958, -0.170605112238772, 0.022334154695264202], [-0.09349717977475705, 0.24567878697307766, 0.07726271294344937], [0.17161607045328378, 0.03462300485314931, 0.13283507571074377], [-0.03576406094572388, -0.14426980501699915, 0.08649914806504667], [0.18576794279386274, 0.150822007239435, -0.10704072883569844], [-0.15541297109455252, -0.11920513754500175, -0.11359601638330576], [-0.08811997222178171, 0.06668570403485707, -0.10140692507263087], [0.05707902989268578, -0.02823586752738602, -0.15717109222141706], [0.04649019390426959, 0.17467311347732875, -0.048058053312228066], [-0.058166092794759976, -0.16254984243697812, 0.11156690086221552], [0.0465647559292463, -0.146878961670322, -0.1697818446388568], [0.08802175603715721, -0.10099811948741375, -0.04530080105067564], [-0.033685066001028524, -0.04814804196306202, -0.12845905617590392], [0.10624471494146437, 0.14141073702478887, 0.1765726453412181], [-0.04973184221773966, 0.04606904701836668, -0.13324799506285617], [0.1242990094030656, 0.10915880456589885, 0.033783796406514924], [-0.02409073315954303, 0.12062592978645445, -0.20406803482745614], [-0.032970813223837867, -0.027732959524439688, 0.1000740645985645], [-0.11748866830795178, 0.05068212237054624, 0.09247182337611184], [0.0417711890545369, -0.09390495691825035, 0.006744006603927658], [-0.11712511415858258, -0.04735717027744702, -0.0426787888758051], [-0.10217208571515046, 0.0323738028031623, 0.026239147920596003], [0.0072607985701455225, 0.02828677539271495, -0.2934416775105703], [0.12788981368177144, 0.14199489192391673, 0.5826415471312589], [-0.3288596678162299, -0.17102471646208922, 0.08707610387210782], [0.1834369796268323, -0.2012290214488603, -0.31328597479247444], [-0.09443306174343019, 0.298850766756984, -0.31583805293012546], [0.049097807895006694, 0.040999857761674426, -0.12572494385313737], [0.018421962377865676, -0.028171075698785575, 0.28625595518626346]]
| null |
[]
| null | null | null | -323.929521 | null | 0.61318 | 0.212702 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:10:30 |
12347891191970054730136568972243812282959336695140766812016313252628569540422052243701952558650865198404518559252624863148947835811612361132509551215613281
|
PO_1234789119197005473013656
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12081988093487586342196279152334770574997862283063668932575212930048687384529028089535583152998099994751382451890021697418985623267830640258659494266109008
|
CO_1208198809348758634219627
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu27Zn
|
Cu27Zn
|
A27B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30
] |
[
"Cu",
"Zn"
] |
[
0.9642857142857143,
0.03571428571428571
] | 2 | 28 |
[
[
3.6487812504,
0,
0
],
[
0,
3.6487812504,
0
],
[
0,
0,
31.714387250810002
]
] |
[
[
0,
0,
3.99866249926
],
[
1.8243906252,
0,
5.82304783269
],
[
0,
1.8243906252,
5.82304783269
],
[
1.8243906252,
1.8243906252,
3.99866249926
],
[
0,
0,
7.64743845789
],
[
1.8243906252,
0,
9.47182908309
],
[
0,
1.8243906252,
9.47182908309
],
[
1.8243906252,
1.8243906252,
7.64743845789
],
[
0,
0,
11.29621970829
],
[
0,
1.8243906252,
13.120610333490001
],
[
1.8243906252,
1.8243906252,
11.29621970829
],
[
0,
0,
14.945000958689999
],
[
1.8243906252,
0,
16.769391583890002
],
[
0,
1.8243906252,
16.769391583890002
],
[
1.8243906252,
1.8243906252,
14.945000958689999
],
[
0,
0,
18.593782209089998
],
[
1.8243906252,
0,
20.418167542520003
],
[
0,
1.8243906252,
20.418167542520003
],
[
1.8243906252,
1.8243906252,
18.593782209089998
],
[
0,
0,
22.24255816772
],
[
1.8243906252,
0,
24.066948792919998
],
[
0,
1.8243906252,
24.066948792919998
],
[
1.8243906252,
1.8243906252,
22.24255816772
],
[
0,
0,
25.89133941812
],
[
1.8243906252,
0,
27.71573004332
],
[
0,
1.8243906252,
27.71573004332
],
[
1.8243906252,
1.8243906252,
25.89133941812
],
[
1.8243906252,
0,
13.120610333490001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2282305678377507371765236240268066367955402016172543930837100490913828635297287021082558709665231537257310172185999162073557574164780944085409833758408318
| 2 |
VASP
|
DFT-PBE
| null |
[[-0.0, 0.0, 0.24855893802062617], [0.0, 0.0, -0.21311369400928548], [-0.0, -0.0, -0.1949591264796121], [0.0, 0.0, 0.24855893802062617], [-0.0, 0.0, 7.790446057911097E-4], [0.0, -0.0, -0.05079422251844225], [0.0, -0.0, 0.023776029992055137], [-0.0, -0.0, 7.790446057911097E-4], [-0.0, 0.0, -0.1787848234891477], [-0.0, 0.0, 0.008838942395342168], [0.0, 0.0, -0.1787848234891477], [-0.0, 0.0, 0.1797608146850497], [0.0, -0.0, 0.05325271245922595], [-0.0, -0.0, -0.018082062388144277], [0.0, 0.0, 0.1797608146850497], [0.0, 0.0, 0.0026420667884849646], [0.0, -0.0, 0.012445173299905236], [0.0, 0.0, -0.013400081440468994], [-0.0, -0.0, 0.0026420667884849646], [-0.0, 0.0, -0.013013901573175841], [-0.0, 0.0, 0.0014459890636862047], [-0.0, 0.0, -0.012465227913519662], [0.0, -0.0, -0.013013901573175841], [0.0, -0.0, 0.2064200810498248], [-0.0, -0.0, -0.25151673641832284], [0.0, 0.0, -0.2523790848037431], [0.0, -0.0, 0.2064200810498248], [0.0, 0.0, 0.014221806377798496]]
| null |
[]
| null | null | null | -99.612952 | null | 0.252379 | 0.099308 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:56:50 |
11744539779195948847586951075703836044381107216269291864961944270674660818124374301644989037128100216059923032642600222003624064120355041011338369564355945
|
PO_1174453977919594884758695
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
12102671377658753442958844835873675304801269507313284822569610020418141829871589384964697985443881042367800966297784571280451285216607107532778504126752454
|
CO_1210267137765875344295884
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu26Zn6
|
Cu13Zn3
|
A13B3
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8125,
0.1875
] | 2 | 32 |
[
[
7.5166259034900005,
0,
0
],
[
0,
7.5166259034900005,
0
],
[
0,
0,
7.5166259034900005
]
] |
[
[
7.474392287120001,
7.40499072357,
0.11363017721
],
[
0.01446769918,
1.78649096846,
1.9201399115800002
],
[
0.02210901506,
7.47972109951,
3.65881973809
],
[
1.6531806986200002,
2.01913834474,
3.8440475633999998
],
[
2.29555924246,
7.474217658710001,
5.23473001117
],
[
7.39395738312,
1.70396052354,
5.3301194571899995
],
[
7.424977738860001,
3.44911747653,
0.13283930231
],
[
1.67709949902,
5.90458871662,
7.37050955025
],
[
1.73290121367,
3.44873117732,
1.5879596333700001
],
[
0.30963204624,
5.375692180430001,
2.07111940145
],
[
0.13142110795,
3.8417297681400004,
3.95048093341
],
[
1.9515412747599998,
5.45452896989,
3.9428396175300002
],
[
1.95373735931,
3.4310407902100004,
5.864868691
],
[
7.36204801002,
5.92408888907,
5.5751125328799995
],
[
3.73179853816,
7.48962200118,
7.4371593934
],
[
5.8411086437,
2.04714768335,
7.424009344950001
],
[
5.6056195869300005,
0.28627946523,
1.64049103416
],
[
3.83633216274,
1.82612103399,
1.7932009328199998
],
[
5.53286833297,
7.5099582732900005,
5.69143092925
],
[
3.6425898795,
1.8430705733,
5.77169120484
],
[
5.7529477555,
5.77826887495,
0.11527062591
],
[
5.88400902309,
4.13113137767,
2.06281132255
],
[
3.78250957007,
5.59224199237,
2.04302010275
],
[
3.47479843634,
3.47331144897,
3.49648940157
],
[
5.59415761311,
5.3466985726,
3.94641156228
],
[
3.7204212326599997,
5.76471136021,
5.77595107969
],
[
1.8815787835900002,
1.7357323106200002,
7.31921113187
],
[
1.87195834573,
0.11657240133,
2.16307978051
],
[
4.2986317734799995,
7.4335080721,
3.66420146818
],
[
5.512198679350001,
2.2436099363700004,
3.62157096906
],
[
3.63901264298,
4.04705044414,
7.46976198837
],
[
5.2687508005,
3.9158886329200002,
5.75195819451
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7585956645713839700724017085604019424439501730850820584127606990182958676806919496079213598127153347330380299842444931156192273702103904450340152116213351
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.04146111387480619, 1.1133452445471916, -0.09581785852454931], [-0.39308482502685566, 0.13096176911081175, 0.11271309916340917], [-0.6855834214766862, -0.4373386724026859, 0.10901379428284069], [0.6968016638000781, -0.6778793645235757, -0.5235688829569546], [-1.5393648873375514, 0.562526769675991, 0.1590767947356493], [-0.38208255546546516, 0.22331994967644186, 1.234083274481542], [1.2583802102067103, 2.3352425130432297, -0.8536935340934789], [0.705294535555356, -0.9078574459200064, 0.09646012038107281], [1.1570031099440699, 0.597061842761754, 0.8460696955948263], [0.22795976451344063, 1.2502791747482065, -0.6694338010875933], [-0.5384746030810912, -0.04490485098700623, 0.23417463785046466], [0.12639188831103249, 0.06821705376162006, -0.16234672519652435], [-1.0909072172378218, 2.25377347344937, -1.3275562858757892], [0.6923454258107806, -0.585770581075971, 0.22744297254722282], [-0.058622206699272664, 0.12187908602692503, 0.8777102194489071], [-2.1089195135332433, -1.7424836704539246, -0.2904617676158116], [0.2892626045658414, -0.9310112686691526, 0.22572701753103472], [-0.6045324434435582, 0.24821595270573335, -0.536685628702512], [0.427634810517614, 0.4017597309672491, 0.4135317891589163], [1.7590868336432208, 0.009318196238640724, -0.7795644830824989], [-0.3946825092448048, -0.6683976460508481, -0.0013981665235287307], [-0.786199474863702, -1.295596945087325, -1.3179413841998275], [-0.24926496326402628, 0.11084390633037242, -0.41952091953756254], [0.15944600531449948, 1.1754250723219357, 0.5072727096222179], [-0.03927207566566245, 1.097238304489637, -0.021798850778017635], [0.2659668568588086, -0.6111525228197658, -0.5566656802919601], [-0.8116132983009352, -1.5090268849266841, 1.356866360783702], [0.6822913795187491, -0.6204527213282398, -0.6488747368076367], [-0.8539172201684091, 0.21175306560867602, -0.14954005463069756], [0.8086734976334053, -0.6468353368693083, 0.38590990134064884], [-0.009885896070187514, -0.25836770096152745, 1.6357468461476141], [1.3313322096647822, -0.9740813796208698, -0.06692790206081589]]
| null |
[]
| null | null | null | -98.859303 | null | 2.834075 | 1.288158 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:54:05 |
4436486285132356333668252276424861360558470541392238215032981354001189709995796957998647425165764934700495136935462473469492511269268502024264331875527606
|
PO_4436486285132356333668252
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
12104772776808159204505167353559682435732142126420840875494638452947933712160675714202177192907738628937027112663621326217147630460713221452589176241566534
|
CO_1210477277680815920450516
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu23Zn9
|
Cu23Zn9
|
A23B9
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.71875,
0.28125
] | 2 | 32 |
[
[
7.4650470213,
0,
0
],
[
0,
7.4650470213,
0
],
[
0,
0,
7.4650470213
]
] |
[
[
1.17230168341,
6.34998112221,
6.06144736296
],
[
2.9747685055,
0.7654915728899999,
6.202049691859999
],
[
2.96244926494,
6.33713799642,
0.45826199023
],
[
1.10892744589,
0.80109989322,
0.31054752245
],
[
1.07670056659,
6.4136887412400005,
2.3175518385800005
],
[
2.8994189924700002,
6.3222787062600005,
4.42993117072
],
[
1.15846899663,
2.3860326341499998,
5.98294924678
],
[
2.80504027452,
4.43089956463,
6.09747902489
],
[
3.0842023090999997,
2.66859198507,
0.52785934927
],
[
0.86281780673,
2.56667249487,
2.36047867682
],
[
3.09037780469,
2.51093957323,
4.20435889093
],
[
6.7429320871,
0.57741148355,
6.064098539730001
],
[
6.60228213227,
6.373381329150001,
0.52249878626
],
[
4.79559776949,
0.75166946965,
0.28826917074999997
],
[
4.70980230248,
6.29538063935,
2.34531775577
],
[
6.61789814554,
6.22571977907,
4.23964970506
],
[
4.88207058306,
0.63319203112,
4.21348190241
],
[
6.92134940442,
4.640691786280001,
6.18776191286
],
[
4.98903842184,
4.4594274967,
0.34854772282
],
[
5.10329831968,
2.8064425935700004,
2.12493141058
],
[
6.8918424949,
4.506979341919999,
2.40971859667
],
[
6.60633033632,
2.66536929714,
4.18310185084
],
[
4.98387894609,
4.50720159626,
4.1256226451
],
[
3.155482451,
0.63322907351,
2.27438157892
],
[
0.9807501929500001,
0.5810892637,
4.18855237394
],
[
1.0980475667699998,
4.49645930316,
0.6641488856200001
],
[
3.1585675529099997,
4.5556424588399995,
2.4062683626299997
],
[
1.16497787373,
4.39866210179,
4.14259864326
],
[
4.77126091926,
6.33360838583,
6.117159117520001
],
[
6.5497507314800005,
0.54176082906,
2.4457978845299997
],
[
4.7517713303499995,
2.80287064882,
6.07326917714
],
[
6.64835228189,
2.41123204289,
0.36171893835
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6057391292494950936294014497913541088471092590818382043148356767677389954904550040533228527191859611963667262804972136779173565264002758973375448773993289
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.32896868263895446, 0.03265919538152142, 0.5402517503798463], [0.10735286089887681, -0.03290704983696123, -0.8156525031712251], [-0.0672739727008802, -0.22114376698884583, -0.05263307632062642], [0.08594996018452859, -0.46916277310446824, 1.1213141252441847], [0.3654505959079024, 0.013724040583471236, -0.08398512227117688], [0.5571547043316348, 0.11239685333333556, -0.9630235742063933], [-0.2740205839980168, 0.9598436323963522, -0.19690185289590176], [0.18595306230414974, -0.1386627407387508, 0.10425468020587918], [-0.5489575095719542, -0.04226998329058798, 0.18628010677232343], [0.8303566487174936, -0.6774505043247441, -0.12562415656420334], [-0.18900187779440417, 0.0641238557008298, -0.3802935810868861], [-0.31793196027981613, 0.3193388685579973, -0.24465703012046583], [0.41691896197630646, 0.03050975217874463, 0.05573177123448597], [0.25951595614616874, -0.04515116277986032, 0.7650536845803079], [1.0092823687228043, -0.0057680154080256615, -0.07530815944733583], [0.5166335861923971, 0.26516364387250785, 0.008466132270458632], [-0.4235128160885569, 0.39464651378447124, 0.4600507794314527], [-0.40682994866566513, -0.7785334702543727, -0.3817118022240293], [-0.3663797930053707, 0.48813752290888535, 0.4528285474259504], [-0.7973436693829792, -0.6759263536900478, 0.9819834116058151], [-1.0228084342744408, 0.4180975561918003, -0.28628269467108264], [0.19913768520347913, -0.3874618199018881, 0.5065075489796983], [-0.7016677358163166, -0.28550982071563447, 0.4516468678852851], [-0.7434877758527348, 0.8694574888361405, 0.16184587407702564], [0.5122395689273904, 0.6530373546847845, 0.09134773657198025], [0.3646108732404061, -0.15074590255187256, -0.748983768424811], [-0.6685118030821917, -0.7841312785571067, -0.19993472753943706], [-0.028326884619943798, -0.01739712020008239, 0.5022338593963782], [0.2314739498837221, -0.3441968192435076, -0.2669988981286587], [0.19528668516864772, 0.6254365499218553, -0.611426602539163], [0.2650536006080595, -0.6303884968220325, -0.6027223860096409], [0.782654436241706, 0.4402337358552298, -0.35365899732348266]]
| null |
[]
| null | null | null | -95.554409 | null | 1.434198 | 0.791957 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:01:59 |
10867822008702748503089984940317981349971311885863683491092388743212696689976774777275888126768970178240938894619485942495481816289734515924249304186411251
|
PO_1086782200870274850308998
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
12107612871682515906713568658901510586591916831595739797341099242671678482484146451608956346372602626013969253298216684044555381926337824915888714473484120
|
CO_1210761287168251590671356
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu30Zn6
|
Cu5Zn
|
A5B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8333333333333334,
0.16666666666666666
] | 2 | 36 |
[
[
8.22043660526,
0,
0
],
[
-1.64408943776,
4.93226302151,
0
],
[
0,
0,
18.473780740800002
]
] |
[
[
6.36318938013,
4.8421812208,
4.11073160432
],
[
0.9537092482499999,
4.33973824284,
4.42016785507
],
[
1.60424240966,
1.7640009459600001,
4.67508829128
],
[
3.28788782817,
3.85311236541,
5.34565080214
],
[
5.681101394210001,
3.10127885089,
5.9401176603999994
],
[
6.39721016946,
0.83469204918,
5.70054864896
],
[
-0.14414252303000002,
2.5086111944300002,
6.423679603
],
[
0.6573489611700001,
0.10235870711,
6.31473793401
],
[
2.36045750974,
2.0204718707800002,
7.02928034534
],
[
1.59228830123,
4.629319772550001,
6.84269253514
],
[
4.822527587020001,
1.69964773099,
7.76458766215
],
[
3.97421981363,
4.00609743611,
7.72775165118
],
[
7.22193252396,
0.8391688866000001,
8.22730003095
],
[
6.530901446740001,
3.3939296072,
8.24620752516
],
[
1.56651208956,
0.45981777061,
8.715957948060002
],
[
0.73598995514,
2.8778074037900003,
8.78277183608
],
[
4.12679741804,
0.0371482254,
9.6601790527
],
[
3.1611975626,
2.4245302608999997,
9.64356818667
],
[
4.95167852564,
4.32447148639,
10.24706809632
],
[
5.79775846386,
1.7696684316300002,
10.12681262307
],
[
-0.73284135199,
3.77421207471,
10.399820329139999
],
[
0.06325252681,
1.41456949755,
10.61224785225
],
[
1.50695850998,
3.41645138032,
11.330007659740001
],
[
2.4150209502099997,
0.85444093482,
11.2473396288
],
[
4.05252213432,
2.80614096268,
12.066262203379999
],
[
5.04352777753,
0.27670136152999997,
11.92680818857
],
[
6.5504016191900005,
2.53072020949,
12.788721102630001
],
[
7.734731495809999,
0.058008382739999996,
12.353271932870001
],
[
1.04933153215,
1.93888865269,
13.4583998879
],
[
2.6260990719699997,
3.6891574554999997,
13.902548727540001
],
[
7.409181805409999,
2.38624959672,
4.04657947661
],
[
4.08725202083,
1.4475107658,
5.173991075110001
],
[
0.06488768374000001,
4.21037034165,
13.616840773469999
],
[
3.44186245986,
1.075287664,
13.90875068198
],
[
6.29089851016,
0.62216927421,
14.570819901990001
],
[
5.22987745808,
3.10960809687,
14.55182773946
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5782309447478135408591489505449988728089446558840420563606656758361459458586726809722855203733562070587701109752766520587151573994469762240470285862982525
| 1 |
VASP
|
DFT-PBE
| null |
[[0.4049607558326284, -0.2605037744218946, -0.17889898052049136], [-0.509257602149184, -0.22633276970636274, 0.3913457300718817], [-0.028972231801638746, 0.2210188113194021, -0.1787339156238188], [-0.0874890232242202, -0.4220015209754083, -0.5601197018213983], [-0.23472279728925893, 1.1137494221446513, -0.5134567297075274], [0.21460082074192435, -0.8537912360572416, 0.5318776636436692], [0.5856415116396321, 0.49907345797908964, 0.41712670720451744], [0.4327507938727399, -0.09148914730900504, 0.6269427028263848], [0.03119675125025415, 0.6808124803199007, 0.02328803439410414], [-0.3811518157054111, -0.3814207532161892, 0.7628595041625451], [-0.2359630980081818, -0.9486876107972513, 0.1154940055846094], [-0.21944683814454838, 0.18896999610096588, 0.21472474796964422], [0.42116951162084065, 0.4393827003287715, -0.01054924098204925], [-0.11080379710314357, 0.196496646856718, -0.16064208303929825], [0.2678077675444404, -0.022577895383808746, 0.053435775086065306], [0.6975853363936264, 0.28416204783657273, -0.48414974012478634], [-0.3100247860862519, -0.3847107382906786, -0.9250946434320354], [0.29673680479367887, 0.39523375400877053, -0.666799447612037], [0.19596494248550478, -0.4655776252552434, -0.5574658079530893], [0.006124884686190038, 0.8170182737804534, 0.29392555934162606], [-0.7209854709356265, 0.40796277722444924, 1.3918529197862204], [0.027713933352549076, 0.218287784321807, -0.4483784800869957], [0.45378756933340936, -0.46548866504613323, 0.452336952281966], [-0.3544668382975406, -0.04782099749488833, 0.7926873994783993], [0.25193171265388287, -0.37265791550840943, -0.3461889108625404], [-0.2128087610381738, 0.35350473106491015, 0.6043565799087856], [1.0399093632580638, -0.7773625893518075, -1.2291940625265176], [-0.2552638638390488, -0.5092858842965889, 1.195532136464275], [-0.4326577198967345, -0.7860776045194298, -0.6050204390415092], [0.3859500105678777, 0.04448113299679377, 0.06715981566953655], [0.02192689177263281, 0.45180370524816704, -0.24116187092207492], [-0.3745435634090272, -0.3985885309118605, -0.38875971335734477], [-0.34143802431936937, 0.12471192875517798, -0.29267600264718885], [0.09314699536779747, 0.5940397667563189, -0.03504980816853322], [-0.28199872067052445, 0.1751996756399229, -0.50750770855611], [-0.7369134621332368, 0.20846770852194377, 0.39489796778594444]]
| null |
[]
| null | null | null | -111.198072 | null | 1.78791 | 0.778109 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:52:40 |
2496570262073884922957870681320040630593860133143915207019334084712537438219159072214493621445364987564897824328443279661510364427954469591315309248550736
|
PO_2496570262073884922957870
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
1211962359450752238469181481822519706882194283175482278528662151719557315697595460656260087154871942915119689997258615500282747480520623944097658492724753
|
CO_1211962359450752238469181
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu46Zn22
|
Cu23Zn11
|
A23B11
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6764705882352942,
0.3235294117647059
] | 2 | 68 |
[
[
15.031002804729999,
0,
0
],
[
3.53670685357,
3.75124579291,
0
],
[
0,
0,
22.12458873911
]
] |
[
[
15.253098391630001,
3.54645958568,
4.42550195923
],
[
3.91547058309,
1.52246868785,
4.95554151774
],
[
5.64720231559,
3.38730960293,
5.12387801321
],
[
11.51084860772,
3.2667683741,
5.5428115687999995
],
[
15.56329136549,
1.33625130155,
5.73200822161
],
[
17.348189511180003,
3.25006225621,
5.96456034603
],
[
7.952228534580001,
3.1798616353900004,
6.35203962074
],
[
11.93131148484,
1.2412904889,
6.73467163413
],
[
13.68401979362,
3.10651241142,
6.83668108442
],
[
6.26991135034,
1.15946914116,
6.56070998715
],
[
4.36874243421,
2.80146832977,
7.38289758382
],
[
8.27192023559,
0.9350293001500001,
7.69321226839
],
[
15.775718888600002,
2.7592400051699997,
7.85547910367
],
[
4.796058153480001,
0.73951956573,
8.75022215881
],
[
6.72355891713,
2.71822878767,
8.70743819836
],
[
12.37715898265,
2.46579019159,
9.040380491450001
],
[
1.34205108147,
0.5827085453199999,
9.60136102915
],
[
2.9192207958100003,
2.43979172558,
9.36544863078
],
[
8.777522400239999,
2.35102228383,
9.80770830853
],
[
12.69915260361,
0.42474921082,
10.43621183143
],
[
14.6248118313,
2.2569293214600004,
10.325042327270001
],
[
7.052299544839999,
0.36332763643000004,
10.018447757010001
],
[
10.96163167473,
2.00696198197,
11.32281085254
],
[
3.5851212573,
0.1411315059,
10.77039769047
],
[
9.2276297729,
3.61552776772,
12.250098293179999
],
[
7.4583793911,
1.78791974636,
12.11095120103
],
[
14.995177521830001,
0.15587966889,
11.786359321
],
[
5.855449340400001,
3.54165995029,
13.13261206785
],
[
15.024070586030001,
3.46371746996,
12.67836123928
],
[
17.181250042989998,
3.38355244623,
13.93103961722
],
[
15.55859227373,
1.3864701988500001,
13.93214030538
],
[
11.432070027730001,
3.43485086461,
13.634240113230002
],
[
6.13859078602,
1.13869894391,
14.55882875117
],
[
13.625540443350001,
3.01186910497,
15.0509580694
],
[
11.94929821107,
1.0707102829500001,
14.9337982816
],
[
7.84716044123,
2.97003237135,
14.37279128505
],
[
10.08881771447,
2.7265104077199998,
15.84270211326
],
[
8.40192844095,
0.89519814736,
15.69435263308
],
[
4.5923408837899995,
3.13769152026,
15.478120327340001
],
[
14.206550330499999,
0.78634114669,
16.105808917660003
],
[
6.588682283370001,
2.5747001099599998,
16.81157228256
],
[
4.862718580169999,
0.5748502668700001,
16.78747885375
],
[
15.87348963112,
2.68376878143,
16.00874198055
],
[
10.601648436940001,
0.56455248245,
17.12536895179
],
[
1.74895115208,
0.6686521818900001,
17.62310225445
],
[
12.311779164299999,
2.36121952462,
17.20423749187
],
[
14.90370927738,
0.17062254011,
3.63429238414
],
[
7.54705887276,
1.81825746377,
4.17174042065
],
[
9.27346179287,
3.66931860977,
3.9884599667
],
[
1.90646068613,
1.63805152819,
3.5844386189699997
],
[
13.13431072602,
1.8367786587700001,
4.3687794766
],
[
9.74171993663,
1.3508777538299999,
5.389990542970001
],
[
10.09642198796,
2.7660822637800004,
7.7811191516300005
],
[
2.6275225581,
0.9585300507200001,
7.20291919435
],
[
14.02511141251,
0.94905249065,
8.06553062205
],
[
10.677029700590001,
0.5992876607300001,
9.00017891476
],
[
5.38976828863,
2.02211231948,
10.839767503400001
],
[
9.20860056798,
0.03796844975,
11.1310794419
],
[
1.8843093369100001,
1.8662908600600001,
11.62100738381
],
[
13.21697875696,
1.8595121026900001,
12.628269344460001
],
[
4.12998835535,
1.5965481760800002,
13.019939701010001
],
[
9.66662972033,
1.3357009574699998,
13.5998489
],
[
2.73725799259,
1.05243780114,
15.29247974397
],
[
3.40578846377,
2.4905821340400003,
17.550732007929998
],
[
6.94790879805,
0.37170980011,
18.2175003197
],
[
14.548732054010001,
2.1930682411,
18.28108093625
],
[
12.78241860456,
0.17433736265000002,
18.44233175169
],
[
8.86343957796,
2.15170247501,
18.03477020983
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8588770402770739480415459818746718420317951172027104490871041119639210212183597675439892042602453329964592209294650372658657913435667097631726164422812477
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.13777570975195894, -0.23616467258604987, 0.5248806603756827], [0.44078652328178125, 0.0761031448998461, 0.16548604355847465], [0.2617708146256367, -0.6787483977802008, -0.2784696228952476], [-0.49731276574791555, 0.5871718329246712, -0.4456165998376861], [-0.5556125559667717, 0.5784578461987728, 0.6223337412411005], [-0.2371180380640279, 0.02565499302146815, -0.26749974924815734], [0.02202819328242875, -0.19350902364903064, 0.10875976917705797], [-0.040197158996235535, -0.4787067123014867, -0.19472309910399618], [-0.31940057506142633, -0.07718095182640594, -0.7252437338930894], [-1.052294372717126, 0.7414175226626919, -0.6695556714318656], [0.3615245196272323, 0.43069853841286376, -0.39181161417277066], [0.8407233412935653, -0.11001806762614764, 0.4347536841298728], [0.9617462495854131, -0.35887679640926634, 0.7677322610499885], [0.5479527220077854, 0.7315887051081762, -0.763729565860894], [-1.1981330655838072, -0.8016584966352519, -0.8520865939000154], [-0.31751801248597994, 0.4906289229848312, -0.23493362784264132], [-0.5126766566600125, -0.5941878623645485, -0.7131574867547962], [0.30247396694999, 0.38490562799734185, 0.2675249460703909], [0.6039025228877205, -0.8859212981718594, 0.9445064809690746], [0.7429535003772121, -0.3062776586655259, 0.16139798770630348], [0.02422597324622492, -0.34855895481507587, 0.08876480518261474], [-0.10051578031894375, 0.15322084756023732, -0.45724878995491436], [-0.2115586901228747, -0.27348682274335595, 0.16623372069168937], [-0.20114571766923114, 0.5492048498065322, 0.8463103509581994], [0.3064098134270363, -0.2717040190151198, -0.08519302707579954], [0.3898699161982048, -0.3419866979790256, 0.45133884958900194], [0.07708684940867673, -0.352349791009064, -0.23704707558508453], [-0.4832616806962707, -0.3390247858144336, -0.40302471428754355], [0.17971813435351133, 0.6459256801645924, -0.1947909762577681], [0.7107097954521125, -0.47085250285669905, -0.11515204871144036], [-0.27464690500782113, -0.13120293869504676, 0.009735229357648374], [-0.38204758844685544, -0.8429092941775376, -0.4118986237014955], [-0.3746500071274423, 0.27652072582861503, 0.03903810517349417], [0.09388181697946446, -0.34167559435757106, -0.5481805218496107], [-0.42811355014005065, 0.6562743750104975, -0.12243804410381938], [0.49575981874495245, 0.28974185840913996, 0.4640185076019374], [0.46791270218916914, 0.11099611570549729, -0.2279890751025694], [-0.44992782754392546, -0.09527689817782174, 0.9564492604868954], [-0.31088559180908637, -0.9336852171510759, -0.6653966531007511], [-0.23935798413850054, 0.08529278592300975, 0.33062961602291835], [0.3351100223927256, -0.6059686623108681, -0.10918605827157998], [-0.20055384945717467, 0.32823386102728747, -0.17650168286227474], [0.4967707769594642, -0.1853889620186363, 0.5589724750784807], [-0.14836608840296087, 0.03718279630372894, 0.037071210376694835], [-0.6747117640142204, 0.33594203174729326, -0.1144511656766593], [-0.058878802909364904, 0.3756157139061061, -0.19772203517064552], [-0.16766171202520877, -0.8069102342979217, 0.05749914833686488], [-0.5373685140071264, -0.24866486751817926, 0.15288814666258266], [0.2563288152440609, 0.28954388337730524, 0.504338565384169], [0.08528815793525257, 0.5625576229277055, -0.07872669973730237], [0.28390699428906624, 0.23759163547784545, 0.39012496974571137], [0.21691892838740703, 0.06610514868176258, -0.3060488303819767], [0.11086910315260592, 0.23568284763844177, -0.3733906802366288], [-0.23180305123534345, 0.2256627399232962, 0.3266449185639908], [0.6772124200656805, -0.6751447379799472, 0.32687786061443524], [-0.4164299379366316, 0.12776177268715627, 0.025669905426463493], [-0.6676515115802191, 0.6205437384207976, -0.28237564456230324], [0.23298164545083733, 0.7034947625386768, 0.36400872061111145], [-0.27341071805579353, 0.503261786899333, 0.4240388640302891], [-0.2303220951530475, -0.9148441647707548, 0.4930354766185621], [-0.3284446915806699, 0.43006090454409746, 0.5748516152942097], [0.6366455362697329, 0.636667647766795, -0.4261445984598037], [0.6754548131596779, 0.6258715807710298, 0.06231019872087915], [0.054624139497935445, 0.25511371134737154, 0.22918772393167774], [0.31607665141005087, 0.11846568794557759, -0.4795155817172685], [0.009009149500633822, -0.6723756586385709, 0.10876079761878181], [0.3194967343626032, 0.2026580412241035, -0.32048866640522433], [-0.27837294937320883, -0.1585620596528791, -0.11643605820362542]]
| null |
[]
| null | null | null | -188.963951 | null | 1.674584 | 0.71343 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:06:12 |
5197659483897141427825713967190878455898232352079634321203889737129599956459724584621234700767429110729865021468437698257034199453920213815182620949945836
|
PO_5197659483897141427825713
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
12140744074250739824595123192059837649570671737433801165480578477757092125338211585116614424778696831040840630168007406763532376022707064452924482651654504
|
CO_1214074407425073982459512
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu12Zn16
|
Cu3Zn4
|
A4B3
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.42857142857142855,
0.5714285714285714
] | 2 | 28 |
[
[
7.69579465215,
0,
0
],
[
0,
7.69579465215,
0
],
[
0,
0,
7.69579465215
]
] |
[
[
0.34255743918000003,
0.52934104487,
0.58433841048
],
[
2.12530183448,
2.2628878544799997,
2.2909606943300003
],
[
3.1334898548799996,
3.7907118135699998,
3.6997780378900003
],
[
2.47560113317,
6.4646802369600005,
7.30351045028
],
[
0.99441883486,
4.58449848065,
5.56924925172
],
[
2.23985807144,
6.27998158865,
4.18278963641
],
[
0.99842999652,
3.8601874619,
0.23615052802
],
[
7.4917810433400005,
6.59025923083,
6.23744104962
],
[
5.99945956918,
7.2693520749300005,
1.8047475749600002
],
[
5.712899640140001,
7.67742162671,
4.05754931582
],
[
3.64533101636,
4.04226139229,
6.39201894309
],
[
5.07572819798,
5.84275967594,
7.52925735848
],
[
1.7127289864300002,
1.0296778983700001,
6.62699998994
],
[
0.80977839602,
0.20488145909000002,
3.46770746454
],
[
3.34616079941,
0.37656764497,
1.3489991754800001
],
[
1.17750878509,
2.6099009640000004,
4.68896860399
],
[
7.1470116443,
1.38741742568,
6.200139362890001
],
[
6.2205285527,
3.9345791645599997,
6.05477973276
],
[
7.602558956519999,
5.8004519747900005,
1.04908811073
],
[
5.7926624893500005,
4.174550350520001,
1.51744150635
],
[
6.732671345070001,
5.18685007621,
3.74500150431
],
[
4.42215226882,
5.78238058024,
2.94140918742
],
[
5.4320601144700005,
2.7172180596,
3.82470085228
],
[
3.66754057505,
1.05615262368,
3.81955196007
],
[
4.32008990083,
0.30901820092000004,
6.23782205706
],
[
4.2584989898,
2.22171788388,
7.653968502070001
],
[
7.07293215607,
2.5472305318900004,
2.0708124787899997
],
[
2.938519881,
4.60259104228,
1.2080211309100002
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2369717690810236920415169945159499563076069768692678010958624223057396295025544742635684849867215384463384430253985944341373197629180402701642031984675472
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.5881313690529922, -0.3670127988863799, 1.9482085248984495], [-1.0127955256513619, -0.22215883897025285, -0.9345804756716583], [0.15861091063476038, 0.7772124368601303, 0.7205643240497236], [-0.3796955422244867, -0.6103786204225939, -0.4135868107911405], [0.2520556398816028, 1.7714008806233394, 0.5439145455792194], [0.7110203848527051, -0.7925367327658602, 0.5876346317003887], [-0.5357518036172866, -1.1452084260344788, -0.43695249253539287], [-0.2429369613373825, 0.06093002992751721, -0.09573969695353925], [-0.20743978101898902, 0.7491945989781934, -0.5159836110229449], [0.9889752726651825, -0.0021201326136480168, 1.2770423137270872], [-0.6773954826925199, 0.9927152009938418, -0.7557894815321676], [-0.21780493093247508, 0.2452689529461367, -0.06844896737034072], [2.248728452573188, 0.2616587144777407, -0.9745652614519256], [-0.9770941996507907, 0.7055197642928719, -0.5964288368807449], [0.06776916739089792, -0.9057594248034206, -0.11855516237554964], [0.15984966869109754, -1.4981212888873325, -1.0977514969098217], [-1.741658860191424, 0.3522315202108251, -0.6213906601803606], [-2.2111497062057898E-5, 0.2789648175852653, 0.4048275726293941], [0.9513764716841698, 0.07034798501336816, -0.4559709511130722], [-1.8377137745333127, 1.250235980195806, -1.000690252341178], [0.8207602589925604, 0.457160858187528, 0.6339186230390331], [-0.7639573657027193, 0.5020245715055816, 0.29339694029558433], [-0.009770196376258141, 0.22286383577192917, 0.652524676485462], [-1.308302314143356, -0.16289179931014716, 0.04235071596590759], [0.2712777299205978, -0.9264455016362685, -0.40112158287762084], [0.5008464915109495, 0.5069955445776493, 0.905919347491474], [2.613178374683817, -2.591435573979747, 0.021535055475858666], [0.7560213951408883, 0.01934190349981967, 0.45571846866987514]]
| null |
[]
| null | null | null | -54.795376 | null | 3.680313 | 1.345779 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:52:09 |
6952162059006177822763809092811896995218423032496024085654293729537255483984495760202778663938880484773226255397469355139882176105093534863880894747811349
|
PO_6952162059006177822763809
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
12144653401995468096941147733631507074103154710600030018654172989542360000527036409664393682159326057482793394162086920700831290451754655994963253521331957
|
CO_1214465340199546809694114
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu26Zn2
|
Cu13Zn
|
A13B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.9285714285714286,
0.07142857142857142
] | 2 | 28 |
[
[
5.18842702367,
0,
0
],
[
0,
3.66877355746,
0
],
[
0,
0,
24.85971414839
]
] |
[
[
0.0056992362900000005,
3.66443959783,
4.00288003995
],
[
1.29475853298,
1.83975263351,
5.29200812965
],
[
2.60095258093,
3.6442303282,
6.59467256701
],
[
5.18794018083,
0.00420166538,
6.598768396990001
],
[
3.89129248596,
1.82008841619,
7.90407871935
],
[
1.274787393,
1.84054110724,
7.88356252706
],
[
5.18779201127,
3.66469889456,
9.208129600449999
],
[
2.58980811331,
0.016251025670000002,
9.19109010105
],
[
1.28967843378,
1.82469225609,
10.49950140063
],
[
3.89561057028,
1.81339961891,
10.49106102748
],
[
2.61845775609,
3.66678914371,
11.76885943761
],
[
0.014129025900000002,
3.65141126009,
11.76023914428
],
[
3.90470183114,
1.84004897263,
13.083599694110001
],
[
1.3002619737799999,
1.85721018274,
13.08338802331
],
[
5.18835823066,
3.64727838772,
14.389312190990001
],
[
2.5998624763100002,
0.01258912083,
14.39980047913
],
[
1.28324893323,
1.82313118394,
15.671000052070001
],
[
3.90510929743,
1.82652850028,
15.658918941160001
],
[
2.60129125421,
0.02081782318,
16.94940172398
],
[
0.012599704370000001,
3.65221031736,
16.94711038757
],
[
3.8972774778300003,
1.8580886165600001,
18.28319235248
],
[
1.29452040333,
1.82951835033,
18.27588970988
],
[
5.1802300719400005,
3.66104757326,
19.57218814793
],
[
2.6062496427,
3.6549620377600003,
19.55283085327
],
[
1.29861094154,
1.84022889281,
20.87227020153
],
[
3.88731836669,
1.8460286727300002,
20.872878755080002
],
[
2.61363166185,
3.66454014146,
3.99423857954
],
[
3.8791902079700002,
1.8386784042000002,
5.28234006586
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8011503410043224102329945785864614423374608713338743160518792659684384527702363883675971147816714167209235950109383755998239007562724466100993371407751341
| 1 |
VASP
|
DFT-PBE
| null |
[[0.09092504702349162, 0.03222416453234698, 0.3781888750990954], [-0.09552578107498538, -0.06760718781939679, -0.24733972035704155], [-0.17212206378140157, 0.13370513740909265, 0.3966087805935134], [0.08426794374522646, -0.02137976077556235, 0.17971196370316841], [-0.06659211583798977, 0.06739172927825719, -0.035866905118105544], [0.13133303657310957, -0.04538821859720005, 0.04658481054286072], [-0.01818182123535449, -0.029474111362861266, -0.103386161170116], [-0.010626888332197406, -0.14188896242636362, 0.045878785299460594], [0.10157970328223206, 0.04258417223721397, -0.14025888229411423], [-0.03917488792276178, 0.10889398082201605, -0.06184585728257594], [-0.09190412354456506, 0.0016789311141306752, 0.1775990301815871], [3.738385666073509E-4, 0.08985392496813657, 0.23302586844496145], [-0.04112584187284196, -0.06820419824007234, -0.05637300464928566], [0.062120965443696885, -0.1569690034226871, -0.01570019135578492], [0.031050198304610276, 0.13645210525340692, -0.1403997788102771], [-0.02868015435207482, -0.0632831045916097, -0.15588605428750815], [0.13959913692828585, 0.052746719131108157, 5.399319050037393E-4], [-0.1029531872043892, 0.035679214503509, 0.09753792730763265], [0.015484218593783426, -0.11266270551894217, 0.15609379951571914], [-0.06121799361018587, 0.08986575204796046, 0.20212273730685695], [-0.011984945628497288, -0.15689701250201993, -0.10960514827403525], [0.03189917694762092, 3.758954500549843E-4, -0.012768104001183665], [0.08924508746763712, 0.08970068715128789, 0.26513484750424093], [-0.09932793012793552, 0.12555267986439808, 0.33343366238290445], [-0.004905152801743495, -0.03812484892274499, -0.5917005760554979], [0.012455971938005312, -0.058715794896139976, -0.5536065803844674], [-0.35120667803304184, 0.029374866736512965, -0.16278278448742262], [0.40519678320824426, -0.07548402298210849, -0.12494281392217482]]
| null |
[]
| null | null | null | -96.016028 | null | 0.592948 | 0.242657 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:42 |
5907152086453597139252952325511520615759419112610769447654160835646765648355395622342829511210130104113955026084551675792751753961590729413511467805311627
|
PO_5907152086453597139252952
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12145114722181318658582854014086823796297218299687268042985000483628896187033865146693453111317479292638090888746442570662208435163267966527401103407138696
|
CO_1214511472218131865858285
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu16Zn12
|
Cu4Zn3
|
A4B3
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.5714285714285714,
0.42857142857142855
] | 2 | 28 |
[
[
7.65905389304,
0,
0
],
[
0,
7.65905389304,
0
],
[
0,
0,
7.65905389304
]
] |
[
[
0.37634009886,
0.6235292591,
6.93992880889
],
[
1.86331159355,
0.42129897678,
2.59517925986
],
[
0.12003851068000002,
1.68611138333,
1.5148009131200002
],
[
7.62876909333,
7.15618757348,
4.10388934571
],
[
0.97607756004,
1.73835173677,
4.24521135533
],
[
5.0926406949,
3.17256957633,
5.63620072576
],
[
7.42254881643,
5.22458039631,
2.28640977213
],
[
0.35700926304999997,
4.06541817781,
4.35726987685
],
[
2.59239049707,
5.6064292277400005,
3.37439768413
],
[
5.30625886626,
1.52270152573,
0.33492141507
],
[
6.09712976807,
0.08664215020999999,
2.4280016620200002
],
[
4.4112723897,
7.62690109852,
3.8780313103400004
],
[
5.921617632479999,
5.86497981817,
4.6803218518100005
],
[
3.16592840498,
2.07497181001,
5.81010945504
],
[
3.81459886335,
3.69842863654,
0.6053996550799999
],
[
6.75326162214,
3.9708912903,
0.25204171333
],
[
1.21549840192,
3.2620481152600003,
6.81821809889
],
[
2.23814882973,
7.08606103744,
5.583637574350001
],
[
5.83210205116,
0.54599953683,
5.66123079786
],
[
2.98980242407,
6.0492022071800005,
0.9531324453200001
],
[
1.73953180148,
3.67692817503,
1.99535183859
],
[
3.39399840021,
4.97596245817,
6.1126293624
],
[
0.6186290800800001,
5.6561083645,
6.480788384839999
],
[
2.56696883399,
1.38553884733,
0.47232751488999997
],
[
3.8094923053,
2.11906812942,
2.7207317948800003
],
[
6.35107122683,
2.49856741497,
3.55351880686
],
[
5.94226082725,
6.7774079686499995,
7.530680844610001
],
[
5.0351720727,
5.001421163640001,
2.4614191895700004
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1206721950194910180669758299312897496850741318114832982432922515845130493160171247180141469164466151364313705384580337921422155622507353241129594776164595
| 1 |
VASP
|
DFT-PBE
| null |
[[0.13506987957659736, 0.09669769041927445, -0.26413263104438167], [0.7435433117058209, -1.312626397371143, -0.10720116574461386], [-0.3220066463895777, 0.45682147241866844, -0.1728969946202974], [1.7041988988431263, 0.2587749638841588, 0.10952390137785376], [0.21709993413079876, 0.3516998158396119, 0.9092365862716445], [1.4691660263741368, 0.7382715194295367, 0.18908569579489523], [0.3150636363120915, 0.5674206096187726, 0.09548310074344699], [0.26912263028834, 0.7920744482110046, 0.3960765620014383], [-0.22260981066614646, 0.33180975290099796, 0.4454469069532564], [0.14461484721533965, 0.3907785444611968, 0.04239082519313644], [0.5533386713154131, -0.04097311827685519, -1.4126562389755835], [-2.1615273930316365, -0.3046398652203479, 0.4324155218707757], [-1.0112405217649512, -1.515175937993384, 0.5313156202416035], [-0.8545625673501039, -0.8783144289616495, -0.23472279728925893], [0.5807106477947932, -0.3336336942981868, -0.43835888659271205], [-0.4700266641524743, -0.015087240088390201, 0.02069996079611955], [-0.19612383673183448, -0.4987638970202209, -0.18195705198626017], [0.6266434262847542, 1.5000681290705173, -0.8340904063958099], [0.034372065072538045, 1.2029734265569503, -0.3111108205466022], [-0.14806886874477784, 0.555234603633269, -0.11041813145671232], [-0.4647929242199713, -0.10229292761769891, 0.2517836170456533], [0.3236958619209465, -0.2885648068562318, -0.29234792973729135], [-1.1091934253081437, -0.3498270234605418, 0.3105585473409127], [0.1225629997732631, -0.30076778213017824, -0.18707612066655752], [0.29095696230582935, 0.04486474175977738, 0.11114112598855543], [-0.3874165684660402, -0.23319299022508164, -0.32293275816187456], [0.1684428135144475, -1.091142216171714, 1.1178493050766465], [-0.3510349282651644, -0.02249099205814624, -0.09310688614056863]]
| null |
[]
| null | null | null | -66.105997 | null | 2.225307 | 0.971981 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:41:25 |
762208570611531838887311342004573266478760970330838524501883467029977181823165616231620726125200751372888596520687695259347093873734992211829563396088922
|
PO_7622085706115318388873113
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
12171573153103319572622757748863732195138509477430018314345689679574645596649163122219234583249198662374750058011778761514103241440948074807393448677406236
|
CO_1217157315310331957262275
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu184Zn103
|
Cu184Zn103
|
A184B103
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6411149825783972,
0.3588850174216028
] | 2 | 287 |
[
[
28.70097824077,
0,
0
],
[
0,
28.89441360135,
0
],
[
0,
0,
21.65655284969
]
] |
[
[
24.609000669329998,
15.40742228014,
11.62720933825
],
[
21.7800786368,
21.46906014682,
10.06090891949
],
[
20.014130319480003,
22.79024048741,
11.30421028099
],
[
22.54330004036,
19.23945223387,
12.52525974964
],
[
20.823390122040003,
20.517827446930003,
14.045130178420001
],
[
20.40825076554,
20.31567124939,
11.54402800562
],
[
21.04673985843,
17.91771096566,
14.41909956432
],
[
21.70025228635,
18.58732095792,
7.52893985228
],
[
20.083500132410002,
19.89237198355,
8.949801264360001
],
[
19.65862921088,
19.51008922698,
6.48699033928
],
[
21.973868545970003,
18.957681356680002,
10.04348841265
],
[
22.372979131140003,
16.375821481910002,
10.457897504890001
],
[
20.34625238822,
17.277650217079998,
9.23475778709
],
[
21.2122717158,
15.50168987092,
14.74380257152
],
[
20.84304904759,
15.049042448660002,
12.05021226497
],
[
19.91978864392,
17.03310165007,
6.74917108393
],
[
22.13820975509,
16.11630249757,
7.80605926364
],
[
22.280997584999998,
13.63999226722,
8.25163158941
],
[
21.196391114030003,
12.65000264385,
12.39827843672
],
[
21.58696078242,
10.03001027446,
12.735739901390001
],
[
22.70502182333,
11.045987780299999,
8.423968663
],
[
21.16619098264,
9.685219708340002,
10.07358800041
],
[
20.799301985,
9.35799781862,
7.557420158419999
],
[
21.39851026918,
7.31129993572,
10.35333742146
],
[
18.386572371200003,
23.87817018994,
12.64483258456
],
[
15.82444021499,
24.64151859598,
9.24645259879
],
[
18.081258409280004,
23.7000915459,
10.05817836617
],
[
18.23456098618,
21.169630633140002,
10.609337378749998
],
[
16.13139991738,
22.08388973604,
9.36878773765
],
[
18.69676005329,
21.433949252869997,
12.89104805912
],
[
18.890740466180002,
18.844331643279997,
13.10735974141
],
[
16.87822212571,
19.86791871438,
11.975312552390001
],
[
17.55799231637,
17.66237247962,
14.894808520240002
],
[
15.81015772776,
21.72347786488,
6.917158322580001
],
[
17.818029894170003,
20.9701203206,
7.92067900184
],
[
15.966471321790001,
19.17851750232,
7.09903116571
],
[
18.46789100079,
18.625538120860003,
10.673997516380002
],
[
18.90666869388,
16.14042238523,
11.08253803569
],
[
17.06366162182,
17.257901331440003,
12.39166901599
],
[
16.72064909042,
17.046870835609997,
9.94790846291
],
[
19.07340178304,
16.21785156387,
13.56063159253
],
[
19.52212800373,
13.89746862834,
13.73938758313
],
[
17.47093211633,
14.88408739422,
12.680631408610001
],
[
20.146128230360002,
11.46976859721,
16.57897782398
],
[
18.02774803104,
12.523788637580001,
15.39610847588
],
[
17.83092064589,
17.92108182315,
5.644900395640001
],
[
18.167440175499998,
15.52881019217,
5.951420881120001
],
[
16.47565072296,
16.68616262533,
7.24513164364
],
[
15.93917108036,
16.42419884325,
4.87330212017
],
[
18.379428481700003,
15.745328253490001,
8.54780137277
],
[
18.804352320929997,
13.27166919991,
8.84165865264
],
[
16.87834912819,
14.38187196237,
10.14884226158
],
[
16.69840248934,
14.189928880930001,
7.451971057630001
],
[
19.0060798851,
13.65225859008,
11.255970505670001
],
[
19.409508554589998,
10.89412985661,
11.427868362349999
],
[
17.604247677940002,
12.25487146972,
12.79158924197
],
[
17.22601841719,
11.98497003264,
10.39697864865
],
[
19.935568702060003,
8.743808533569998,
14.32037101143
],
[
17.779701604059998,
9.71972204874,
13.241918868970002
],
[
18.29897770239,
12.97990746096,
6.08155079719
],
[
18.63742872805,
10.30285922743,
6.53107078338
],
[
16.6236721134,
11.40004952746,
5.29758036346
],
[
18.93505903993,
10.69266158917,
9.01850960604
],
[
19.24109797434,
8.03879130824,
9.24684948154
],
[
19.555328568710003,
8.45604737274,
11.82687840389
],
[
17.80472109262,
6.79755902881,
11.018041942930001
],
[
17.490538124180002,
6.5797921097700005,
8.24469937071
],
[
15.479051678860001,
21.47351052539,
15.99840186197
],
[
12.42865848829,
24.26059053253,
9.68891865557
],
[
14.381602082099999,
23.341611170790003,
10.67437852382
],
[
14.61538189716,
20.827872251229998,
11.003410198880001
],
[
12.91935902862,
21.949230064850003,
12.48257104105
],
[
12.532371888519998,
21.85572978072,
9.93464199552
],
[
15.36833197515,
18.52828068003,
13.780631638510002
],
[
13.69677825109,
19.67446747849,
15.19770943504
],
[
15.60645104161,
18.924147410190002,
16.22919182698
],
[
14.09949253163,
20.26887083551,
6.02961207464
],
[
12.32397140238,
21.438129751170003,
7.37908221765
],
[
14.42634928922,
20.61360848393,
8.46383156641
],
[
14.49893120654,
18.01597913456,
8.71023225292
],
[
12.94616184367,
19.225069203009998,
9.978558394750001
],
[
12.43659085152,
18.96003090256,
7.672791327960001
],
[
14.99910930694,
18.12271942723,
11.294097708519999
],
[
13.496982182970001,
17.0485483267,
12.91743811611
],
[
15.75293252698,
16.02927933992,
14.168211456849999
],
[
15.91587141705,
13.39154895749,
14.26635791504
],
[
14.17288938153,
14.837181144939999,
15.77802080855
],
[
14.42886817174,
12.191518399280001,
15.8247206788
],
[
12.19775210434,
18.64626069218,
5.22479206711
],
[
14.33460058096,
17.68724909039,
6.28416737872
],
[
14.62424032014,
15.28266880239,
6.48865195506
],
[
12.736142075910001,
16.28324196576,
7.8483299224000005
],
[
12.50816204077,
16.16723049205,
5.26363895068
],
[
15.01909103046,
15.335279579729999,
9.00226916391
],
[
15.11495144401,
12.9327683738,
9.24594988064
],
[
13.47339147231,
14.119659467100002,
10.55301177887
],
[
13.10944999056,
13.72732234753,
8.17729809622
],
[
15.61309750473,
13.26781149958,
11.84665904015
],
[
14.116727826520002,
11.95728878377,
13.370641174220001
],
[
13.62316973039,
11.53188868524,
10.8416196229
],
[
16.23633042471,
10.92377964392,
14.58082134729
],
[
16.37260937752,
8.36235129312,
14.82776179434
],
[
14.38426913418,
9.50600862552,
13.735191209520002
],
[
14.281587629099999,
14.88488115972,
3.99866249926
],
[
14.491909027750001,
12.34205867224,
4.1771115672
],
[
14.686450368260001,
12.65298191036,
6.79319861033
],
[
13.41727225146,
11.32229225908,
8.4528617272
],
[
13.0611996317,
11.00246826382,
5.914251488640001
],
[
15.366432229720001,
10.34298142757,
9.516269367549999
],
[
15.863668106,
7.8767520190699996,
9.869479139740001
],
[
13.54187755965,
8.69864856839,
8.76082157412
],
[
16.10016789084,
7.971220697110001,
12.29479787437
],
[
13.36135940964,
8.38890010321,
6.19342939853
],
[
15.26626960716,
7.512127898989999,
7.1329725784899995
],
[
16.02717850723,
5.4364999095,
9.99189894692
],
[
9.76672884165,
21.955590772390003,
15.44137956823
],
[
10.530299502030001,
22.7908596245,
8.81061183805
],
[
11.06529215726,
20.55591231562,
11.63218889382
],
[
9.416180829770001,
21.781719085499997,
13.038360352380002
],
[
8.908329662869999,
21.49556133098,
10.37611849131
],
[
11.4724515246,
20.685502471150002,
14.06147116418
],
[
11.70398762918,
18.31349831927,
14.327308521900001
],
[
9.93503887827,
19.44574130378,
15.910442061029999
],
[
9.56374183622,
19.05522984486,
13.19148830087
],
[
10.72597857309,
20.182911323629998,
8.93476205402
],
[
10.96603971914,
17.661721591910002,
9.26249195366
],
[
9.265878686459999,
18.98209229169,
10.73787976382
],
[
8.82758254444,
18.67827060891,
8.26268080517
],
[
11.529158131920001,
17.88313983225,
11.89092998797
],
[
11.57709098458,
15.444639298550001,
12.13038258047
],
[
9.977870464650001,
16.67264744475,
13.581428248629999
],
[
9.56037097873,
16.274171871980002,
10.97567074054
],
[
10.21011037464,
14.12154862899,
13.61867172589
],
[
12.882602394200001,
11.0475223936,
17.657890350429998
],
[
10.77746220342,
17.245619133269997,
6.797971786870001
],
[
9.257247809590002,
16.181592355830002,
8.41822180078
],
[
8.81861828606,
15.65804050734,
5.8645511848
],
[
11.302400495650001,
15.05588999904,
9.52544000496
],
[
9.562350100709999,
13.63790201807,
8.68695904846
],
[
11.81697221045,
12.973160454210001,
12.315568071620001
],
[
10.61605263488,
11.58700776156,
13.96573775311
],
[
10.030502409070001,
11.279947515540002,
11.497910230070001
],
[
12.60384782591,
10.43924930741,
15.14087053347
],
[
12.966058898870001,
7.99420814599,
15.41145990065
],
[
10.8198704482,
9.064172289370001,
14.295187477999999
],
[
10.58128041421,
14.44656914239,
4.57801077063
],
[
10.78010808842,
11.853321378579999,
4.80319145944
],
[
9.18795208144,
13.11359873824,
6.161181352150001
],
[
9.80018870336,
11.04126222969,
8.85622160368
],
[
9.32988793638,
10.74389121454,
6.372910361620001
],
[
11.8305985182,
10.123738104700001,
10.046467679160001
],
[
12.03739030626,
7.46885180393,
10.21060250925
],
[
10.320549614539999,
8.76399134435,
11.773622030610001
],
[
10.183249350119999,
8.31385222107,
9.16341943572
],
[
12.41895867388,
7.66532993226,
12.817878755330002
],
[
12.705957819830001,
5.29871809401,
13.23179042119
],
[
10.9272404615,
6.492387944680001,
14.34856027022
],
[
10.584418433820002,
6.260550209210001,
11.92060094236
],
[
11.83510181447,
7.24882000733,
7.85642103873
],
[
10.331651748,
5.79245081855,
9.46926257464
],
[
12.51076029984,
4.90977829078,
10.628520045
],
[
5.70096140702,
18.43935777695,
11.258251258540001
],
[
5.36263209207,
18.32530954991,
8.75503237774
],
[
7.7674187591,
17.76729240341,
12.346540801429999
],
[
8.19215209461,
15.0428616613,
12.460419691830001
],
[
6.28914164252,
16.32367108856,
14.09656089105
],
[
8.51155804004,
15.3901605264,
15.074072520760001
],
[
8.69922007955,
12.88503131663,
15.35434053527
],
[
7.10231735488,
16.91394157321,
7.3049074775600005
],
[
5.52374002972,
15.719372121640001,
9.05013851533
],
[
7.769397881080001,
14.753920435760001,
10.00916070066
],
[
7.9564513670400006,
12.265507927420002,
10.2991073625
],
[
5.83368958216,
13.18146039672,
9.08693748391
],
[
8.32773253378,
12.63866767251,
12.93385847842
],
[
6.9342824903,
11.216398649610001,
14.55051008873
],
[
6.640647464770001,
10.97362811732,
11.87461016929
],
[
8.08388248041,
9.31578007756,
8.055889017110001
],
[
6.09735202241,
10.611141872320001,
9.61931071299
],
[
6.48635003511,
7.9903874880500005,
9.715298129019999
],
[
3.99866249926,
17.05355963289,
10.40343989982
],
[
4.54515946247,
14.745908695979999,
13.131712466949999
],
[
4.07149842154,
14.56053799288,
10.61145937852
],
[
4.5166315304,
11.85264932379,
10.98213199171
],
[
4.884372503010001,
12.2325084497,
13.405709734010001
],
[
24.13430244148,
18.064128949790003,
11.240079320360001
],
[
24.702321033279997,
12.854968771260001,
11.82560837909
],
[
20.36520221659,
22.913210638669998,
13.84324915292
],
[
19.6124108917,
22.43134206247,
8.72045066079
],
[
22.30112747808,
21.77240027853,
12.29361780966
],
[
20.551610106610003,
17.62039815998,
11.929517574810001
],
[
22.80128970317,
16.78765877393,
12.96416973698
],
[
23.106280867120002,
14.13349215388,
13.22209060678
],
[
21.47092814163,
12.84150121661,
14.795138032290001
],
[
20.60505169184,
14.85470219541,
9.44008904663
],
[
20.16290843303,
14.41013001417,
7.04147258342
],
[
22.709980211820003,
13.99620776477,
10.73266737037
],
[
22.89510220173,
11.21537204623,
10.90947069784
],
[
20.9182080569,
12.23592164135,
9.85547182455
],
[
23.367900684149998,
11.58245154759,
13.53887183429
],
[
21.87476956918,
10.21440200011,
15.085291073159999
],
[
20.51240867445,
11.92174925645,
7.26054127788
],
[
23.32452933723,
8.73791879356,
11.14062050321
],
[
21.82810144955,
7.64659177469,
12.84215739609
],
[
16.09925241463,
24.89575110209,
11.48573915907
],
[
18.96056007956,
21.720260468720003,
15.54597140228
],
[
16.972992434640002,
22.75636786764,
14.56608905961
],
[
16.387278163959998,
22.48876835051,
11.79617026258
],
[
17.07851032844,
20.17477258137,
14.79597942372
],
[
19.29667743465,
19.17670242521,
15.71508049617
],
[
19.468178408580002,
16.56638870315,
16.12043007817
],
[
18.2454408653,
18.49692165101,
8.17590106894
],
[
16.34120801434,
19.52400129031,
9.61272245934
],
[
17.71814773542,
15.20862106478,
15.154930766360001
],
[
19.79445836324,
14.15533128867,
16.43671917107
],
[
19.86380171732,
11.15741128942,
14.035038773030001
],
[
18.2006724911,
10.04655234748,
15.598841476350001
],
[
16.275992240860003,
13.92347767789,
5.06082128189
],
[
16.88645082806,
11.60417955521,
7.8783924677699995
],
[
17.51406004183,
9.54836924437,
10.632488872500002
],
[
17.1941778371,
9.02835229824,
8.116617369630001
],
[
20.02016822905,
5.73869172712,
12.06515093168
],
[
18.20301145344,
7.0786419759,
13.47728092326
],
[
14.72518083289,
23.7929621094,
13.26211755506
],
[
12.59426972221,
24.48724762517,
12.22307851556
],
[
13.31275979396,
22.5407705743,
14.918547400460001
],
[
14.03810799963,
23.07414923968,
8.28801250816
],
[
15.148522432890001,
21.24190033603,
13.51791113332
],
[
13.08095910088,
19.51153917196,
12.54208228647
],
[
16.04680039039,
16.451239787949998,
16.56613998996
],
[
13.94396741133,
17.406129100909997,
15.50690226437
],
[
15.16004261618,
15.832690084420001,
11.55298168046
],
[
13.03597905588,
16.64618859475,
10.4257394186
],
[
13.72789915046,
14.569078909660002,
13.181529189730002
],
[
16.19214943698,
13.77354066671,
16.7875582303
],
[
16.39770824263,
11.24022219815,
17.27863977807
],
[
15.87681815445,
10.66130256015,
12.05302748661
],
[
14.76740915749,
9.620660114340001,
16.29763028839
],
[
12.62301990862,
13.54620093574,
5.61384828928
],
[
15.139388837870001,
10.12091759129,
7.01100257176
],
[
13.89555829937,
8.9276922493,
11.20568810713
],
[
16.40328047644,
5.4935822324900005,
12.52525974964
],
[
14.65510192278,
6.71901857847,
14.05823260094
],
[
14.304199362310001,
6.4718876277,
11.53704816099
],
[
13.96766924916,
6.34382150193,
8.834340134729999
],
[
14.50528133054,
3.99866249926,
11.63442202076
],
[
11.10200116575,
23.35244871575,
13.88974793591
],
[
8.976418867460001,
24.269888172420004,
12.601350110470001
],
[
11.91780159603,
20.96522014158,
16.6747906116
],
[
10.780330342760001,
22.91948138612,
11.26449025537
],
[
12.02029259739,
18.486110564900002,
16.710658228659998
],
[
12.4612716668,
16.073227489769998,
17.13616945436
],
[
10.1413596988,
17.04273796324,
16.05555826974
],
[
10.41319263193,
19.81818136815,
6.48920229914
],
[
8.77215125369,
21.0941594094,
7.825998653
],
[
12.05104836463,
15.716731528410001,
14.565401129509999
],
[
12.39787097043,
13.2690074396,
14.866661595610001
],
[
10.63527763529,
14.45642241813,
16.32083999161
],
[
12.74958846348,
13.44107992469,
17.17413261234
],
[
10.84286848062,
11.86505852444,
16.47075054394
],
[
10.915482148559999,
14.89306223614,
6.923788910390001
],
[
11.60695773446,
12.66623779421,
9.81503740998
],
[
9.769152472310001,
13.666477576070001,
11.22932115195
],
[
12.2126113945,
10.23802975316,
12.65059003032
],
[
11.211180964390001,
9.31186945953,
16.83797821486
],
[
11.15534749912,
12.36225206656,
7.31902062815
],
[
11.66049986332,
9.64491229625,
7.59320839893
],
[
7.20988845544,
22.690030238920002,
11.709152396699999
],
[
7.60195040297,
20.28845038451,
12.11451256224
],
[
5.40890862072,
21.09829757354,
10.99886986022
],
[
7.7682813176100005,
20.48299172502,
14.707628031799999
],
[
8.0425378814,
17.84885974619,
14.95545220444
],
[
5.952950202649999,
18.75303802724,
13.853181805210001
],
[
7.10119020787,
19.848942427159997,
9.757568787779999
],
[
7.48771167221,
17.39247104254,
9.8012576409
],
[
6.070750294620001,
15.927492143970001,
11.41196130173
],
[
6.72516232344,
13.91178815796,
14.24005252637
],
[
7.455939885129999,
14.48233092405,
7.51202735536
],
[
6.1618798657900005,
13.42764941243,
11.84983939392
],
[
8.67200979821,
10.132681196,
13.16171151108
],
[
9.085471663620002,
10.34073242532,
15.540092245810001
],
[
7.69405895159,
12.018747400550001,
7.738509819590001
],
[
8.25245181376,
9.5332824081,
10.60846952847
],
[
8.63796255003,
7.17758749136,
10.983830649880002
],
[
6.738852132430001,
8.26831124845,
12.25083914098
],
[
9.04111075571,
7.32893211336,
13.32414239123
],
[
4.13601038961,
17.15563787619,
12.9379013907
],
[
4.587329577599999,
9.467812629660001,
11.238851629720001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11693471036276893505148957498913327568866743485868048333091451419017115832774639297855534773448015769437415760419238014521915035580000014586989808795391840
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.5215114852884594, 0.2485357980818403, -0.0018547946489033216], [-0.15844893106325925, 0.11269715831669001, -1.2444072867260754], [0.753751624256425, 0.2598908231544999, -0.43440658504808466], [-0.7352525287492729, 0.4049268172557424, 0.4547568756581066], [0.05466116339999284, -0.5377454378989052, 0.2302876423552996], [-0.35466687021282295, -1.1630904565073408, 0.1362289333993387], [-0.08479399168695867, 0.33999666324344036, -0.15488178094420121], [-0.1116831147770068, -0.13352104634052947, 0.3368907692375141], [-0.1415187234057896, 0.6757813434069897, -0.050321139325486604], [-0.2304527072519722, 0.15453571030413693, 0.10638509723676536], [0.6281104984037785, -0.23038174477302886, 0.25479592285471225], [0.26562387154391576, 0.4633844732792044, -0.4163276079851119], [-0.2135317555700169, 0.5091768694738644, 0.1344250466157643], [0.6183397878066585, -0.40381867129833005, -0.29857874392103445], [0.6208707828889712, 0.5083428032358491, 0.43944080728616713], [0.18289087707148569, -0.07959778987737508, -0.0065727710569121875], [-0.5361945477793897, -0.005030108471187217, 0.23512286111982358], [0.2258200915070401, -0.4615147662253058, -0.422496715665426], [-0.28082064067589246, -0.6412143886277885, -0.6960514155625538], [-0.1468928456335935, -0.0948290118070996, -0.7935003826610764], [-0.6765655302213999, 0.009647811811123959, 0.024687743580218597], [-0.25150490933849895, -0.2184739322738178, -0.4744705608410859], [-0.3813215085898409, 0.44317456496448354, 0.6820687218855428], [-0.2841656473826061, -0.21723363155489495, 0.2502887770000858], [-0.649041344366895, 0.32207760886852105, -0.058521933631200534], [0.14359000503755634, -0.2870709952523881, -0.9945926213606691], [-0.7737722992939636, 0.2706298116345933, 0.41070665974359194], [0.2296556649160143, 0.2536517814369662, -1.5762180680687972], [0.5973184389718462, 0.4383969389364933, -0.24436906643779713], [-0.7760492692704936, -0.36664255986580585, 0.6740494475440825], [-0.07660296757762099, 0.6410025296326822, 0.5564306813580678], [-1.0658430639866863, -0.30533457760478605, 1.4041422841649673], [-0.5378148577152628, 0.43331180883308185, 0.37147675018860604], [-0.06619616577432036, 0.42596564959985955, -0.26603884777947584], [0.5189264970156462, -0.4788054427069731, 0.030603854596473856], [1.0896761724944133, 0.41402081319859113, -0.2475047852537141], [0.8825505804220503, -0.05105904626232505, -0.3433216153365396], [-0.763090389329542, -0.19837612410699293, -1.0646742399675686], [0.2106809151115972, 0.6264675627499815, 0.1262587051077982], [0.055964199064068534, -0.4878655000729359, -0.8940752983791397], [1.4527829497137374, 1.7746409862742238, -0.35372687447725454], [-0.5730256170135734, -0.9176384409343646, 0.16373614996540065], [-1.364219204888129, -1.2173762386781406, -0.3893829490419776], [-0.19397902151681484, 0.32286796633327414, -0.5898905186215806], [0.09445311635704462, 0.31815770323819387, 0.4252385413011212], [0.062021206596486675, 0.37523056248053677, 0.2027428876663184], [0.08340405269722048, -0.4271776681713775, -0.3713826477708768], [-0.38641075246014756, 0.6468785314217086, 0.9112713582222159], [0.4465329414136067, 0.29381962984407295, -0.361963664243302], [0.13982385144493978, 0.21864002561221418, 0.03129496743487864], [-0.5802416783687327, -0.4939857567713688, -0.4231996555836547], [0.7991053900558771, 0.8752902960727666, -0.08418104041956395], [-0.1981416393939627, -0.15873895162937554, 1.0084184776747982], [0.3409397443041802, -0.6641836060875094, -0.2117258119029949], [0.2936658778063624, 0.6417008415631537, 0.5900416995549816], [0.8825104711948215, 0.03560722358284184, 0.779423586566336], [0.1571968032645125, 0.014964855523256021, -0.3680129584627916], [0.16066110921118887, -0.4668539214344999, -0.18905484254318072], [0.8649883953252954, -0.6161826312909531, -0.6128473947806158], [0.7042192997331057, -0.4852697131620226, 0.2798636756518811], [0.08652177378297064, 0.4577074749637365, -0.03609110541389757], [-0.3112116078355363, 0.026198010251643342, 0.24582174037268817], [0.6867445321828751, -0.09384016508964989, -0.5752773901678698], [0.40040578743784444, 0.30526104402153315, 0.09686069843249939], [0.23947368383242995, -0.044071813190714744, -0.30283906376194497], [0.9059172906080263, -0.1800816885028805, -0.7825464498607053], [-0.4423857501623161, 0.15755264410095304, 0.4980424451509635], [-0.823499513523946, 0.006011756096570207, 0.14730782186915353], [-0.6148436001665438, 0.3283577882550074, 0.01174788981115755], [-0.4098468824624813, 0.19607292886650554, 0.6286483734253346], [0.08677579888875335, -0.08417898353611633, 0.007529221860061668], [0.16841401714618065, 0.30586679619686113, -0.17992382269827464], [0.08371978430643219, -0.954836149643089, -0.3839928859674546], [0.23677968073689223, 0.2680720770674613, -0.6465987952728305], [-0.8561736213104627, 1.8836825484836075, -0.2751647254157628], [1.0270954936001704, -0.08448185962378033, 0.8120313598616665], [-0.6672427059950019, -0.3807615220712227, -0.127981859216053], [-0.22467492164757027, 0.13091188968720663, 0.07864391017853513], [-0.8215074219049132, -0.5208095738119546, 0.0891319588780173], [0.5974968736109285, -0.9184946186694419, 0.10644217575243717], [-0.7270717890571735, 0.43476396854711097, 0.9940521752348035], [0.5736318834097632, -0.2580519693523157, -0.8958015378125659], [-0.43225971294961746, 1.6126480450306924, -0.2360248045116108], [0.3127018198933466, -0.16913289791112848, 0.8624702557645303], [-1.0428964722448892, 0.0129928185178376, -1.0680454719382397], [0.18403964647698887, 0.6518937274879005, 0.05827305073403691], [0.5193964948834304, 0.1598609815500595, -0.010877828112808668], [0.019454003647715684, -0.270412810430868, 0.7815735439899747], [0.2556346170804847, -0.003800092169502508, 0.290139865356257], [-0.7748933007729236, 0.15215692459694902, -0.5641738190966834], [-0.8451492402520103, -0.720523700601633, 0.20119508287197435], [0.7499453614365795, 0.2457806027037355, 0.3643635330058282], [0.02638878619141133, -0.22787800339639724, 0.01065002827098328], [-0.5326058003841314, 0.9558892739682773, -0.49881069111865456], [0.7538323569317444, -0.7706633199628659, 0.2064128819577581], [-0.1795679818618341, 0.21716369751767542, 0.905094537228973], [-0.5033934274399815, 1.265831270495762, -0.6683703923451669], [-0.8763593612446741, 0.04156190116374022, -0.3615975389896233], [-0.5892276879305808, -0.011978774978154388, -0.057151020813352944], [0.46186957862002254, 0.5513728049603376, 1.0888354213851932], [-0.7795032907999317, 0.47959271484655475, 0.029171235275197268], [0.12152375941134637, -0.034809152805160115, -0.04770375513837323], [-0.0028040463599860862, -0.8792066021570604, -0.22304175619014946], [-0.4134289449865347, -0.24792490369789322, 0.2354828157231594], [-0.0671078793624838, 0.1314657055554819, 0.6367257547241907], [0.8485976053519675, -0.10348694845905004, -0.7140517168336548], [-0.673350621392749, -0.36347753046076015, -0.4089855625187849], [-0.3386946560210885, -0.06600281873024283, -0.3100808361601999], [0.21127689709054892, -0.21908276977431726, 0.26053462767360913], [-0.40362481003339057, -0.3848639761075273, -0.6512663780363723], [1.0227534126422166, 0.7547507553911127, -0.3563175191795487], [-0.12363874981637532, 0.9054786602128185, 0.6248364541760083], [-0.4823875052310266, 0.5886347912768004, 0.0075929852469383005], [0.9450304720273592, 0.03788110823420045, 0.6444735204505634], [-0.05226283730005243, -0.3164160371789104, -0.0661689120686392], [0.1203019706434522, -0.4654305580887377, 0.16983583782935716], [-0.021669781341678646, -0.3717086637973267, -0.1913760355138349], [-0.3299945532584616, -0.7378087206538193, -0.709613476574524], [-0.6545954438963667, -0.320647560651554, -0.03178913368317254], [0.5641403947406594, 0.06310312728994179, -0.46420259867050057], [-0.22603760693162733, 0.4433828244135564, 0.5516247731826727], [0.17831791094653496, -0.41407480638909155, -0.38146291932686566], [-0.44786991565456835, 0.646444529014258, -0.44382659701738325], [0.8699192591701341, 0.6441737296880709, 0.37008989652403923], [0.3810947371897393, 0.3036175941468741, 0.9135894658676986], [0.2661195804547954, 0.18299989189421023, 0.5274929023541769], [0.6839605404365036, -0.4079926020344399, -0.10931409926619516], [0.10722379146253781, -0.26566500921286845, -0.8108306541491107], [-1.706869761999878, 0.33703680796229607, -0.9205062506812274], [0.3749477410064872, -0.11661912083046479, -0.6040634740174977], [-0.5111617620008305, -0.008487215325796873, -0.7742052732596904], [0.2910736904414825, 0.8013587058727594, -0.3644926024421672], [-0.31762599886698073, -0.006734236407551401, 1.1495242817284752], [0.3464835594164139, -0.24274464273502877, -0.455814627971052], [-0.5901044345001344, 0.998541323359263, -0.6927737717887502], [-0.4112908146427198, -0.30633473718119775, -0.17782168781479343], [0.05788995619191521, 0.26440876764722643, 0.1541880970014869], [0.14905668702050373, 0.7246143275581136, 0.2686356631321128], [-0.6182487707141008, -0.35036798380726936, 0.04721678798214605], [1.4353878863971028, -0.6387754390797572, -0.22146669769012425], [-0.08172203625791835, 0.42939755963223575, -0.0728717810036142], [0.35662553747583176, -0.2999460571928487, -0.3675887262517172], [0.5297436470667497, 0.8506534603578769, 0.13006291104419598], [-0.22323973122198415, -0.06529987881201414, -0.3977287536307498], [-0.5332835434801266, -0.9302594777690426, 0.1661128787891409], [0.03204315878895525, -0.04409186780432917, -0.2810206725911748], [0.5560887244848988, 0.25461594555304434, 0.007228916876707208], [-0.6016348088867048, 0.7903296968265496, -0.6388114345400908], [-0.27844596873559985, -0.5961434443023857, 0.4307335054314736], [0.17191688965750013, -0.6212615907440217, 0.4338599682718762], [-0.3294597635620769, -0.4685688480089642, 0.2755107960558271], [0.5508745249451484, -0.7430743422797604, 1.3124541333824038], [0.852717542897577, 0.613243859065147, -0.4161877399106728], [-1.5188711291070571, 0.7298264702144164, -0.1402449983308427], [0.34673964140564423, 0.42487293026830436, 0.22274967874058554], [0.10254489584003398, -0.2544585939693004, -0.5263467040529833], [0.7189954362000414, 0.04896513891263435, 0.687502493733328], [1.1081901804065606, -1.202947201292993, -0.2989839499602182], [-0.003517784916314839, -0.8922724400372891, -0.690385730106048], [0.3543958758185973, 0.3241159803651256, 0.1899110202782581], [-0.5076655743607158, 0.5857315002904661, 0.0061377402077377454], [-0.5757777270665067, 0.971539585900457, 0.29380266055563], [0.2545640092459916, -0.34212090962398367, 0.10697902233226946], [0.09146395048677154, -1.0999683030455083, -0.09646012038107281], [-0.6793227824829523, 0.6622187681741577, 0.8459802211648542], [0.0018162280842601974, -0.14460096325206812, -0.19690082445417795], [-0.0618129471474138, -0.21324173500390065, 0.21804867162101965], [0.41706088693419313, -0.10289713713044119, 0.40904366947618054], [0.04115772356628028, 0.19280094152218288, 0.3024775664960234], [0.37163872976010714, 0.020265958388668924, -0.9500796066704369], [-0.14097107818785726, 0.07043385989730684, -0.12388814693440085], [-0.03163075365770478, -0.27505982435993354, -0.22935895947869323], [-0.012503794478162786, 0.043361159959557444, 0.4525914916086107], [0.222561988125989, -0.7764894423282872, -0.268028882515061], [-0.07989706641900571, 0.40170162400985343, -0.2888465998885576], [-0.20451386431473068, -0.37514674448004576, 1.4308951387266098], [-0.14542011708508806, 0.3242635617524933, 0.42007679228928546], [0.40994098488021047, -0.0911780436875505, -1.2793799617653223], [0.19680312249041537, 0.5181227698084836, 0.20009207912318097], [-0.37726173488507464, -0.2183680027762647, -0.07308312577785853], [-0.07457385205653075, -0.11983608654256327, 0.17951296022960989], [0.319256593220092, -0.531261627051103, 0.1597807630956018], [-0.374118816977091, 0.7094844071381851, -0.33187403050873654], [0.011981860303325837, -0.2588546681177546, 0.36838474014595124], [0.2348148428235405, -0.4686747775065173, -0.46589181420186937], [0.5127404200468891, -0.08287594787204064, -0.1670137937392043], [0.45509060499748505, 0.5467355612276484, -0.11727115288336455], [0.5570086656068529, -0.3047257401042866, 0.19415077128469221], [0.03469808109898792, 0.1801999593011194, 0.8583693443908113], [0.715979530844949, 0.45419174693086933, -0.4446035847397267], [0.10058314325185375, -0.48728288783639373, 0.7908243772957054], [-0.04892400124368169, 0.7917695152398929, 0.9791551968653194], [0.7307006456796605, 0.5859824400710772, 1.384601891412451], [-0.22972765583668148, 0.27780884908769543, 0.8822034813402622], [0.204960722243729, 0.5235025484657684, -0.9348051901883122], [0.312082697975609, -0.41464559154580977, -0.7090684024609012], [0.9433962781282145, 0.174946678975864, 0.23717203125452826], [-0.5701938027270441, 0.026509113873097876, 0.042714784336138685], [0.3609465353784474, -0.24034066020560735, 0.04717873563836483], [0.45187466772711044, -0.2117510087252284, 0.951560562752733], [0.14322079445870617, -0.45349292077953596, -0.3951926163398179], [-0.0731618015697305, -0.08996808199948023, -0.23106874384453835], [-0.23502207383088958, -0.6249135873052946, 0.15485915522627725], [0.8773374093240236, 0.9580022074898585, 0.7096206756665907], [0.5832195313800439, -0.2186600802258286, 0.34553790725136446], [-0.05729808797985873, 0.8306173586944811, -0.39561684855089224], [1.1849433004758587, -0.6645687575130786, 0.10292593349870806], [0.7369263176547846, -0.5035384377230397, -0.45350474785935985], [0.4563535314343319, 0.14613385564141682, 0.10990493903652782], [0.6375557071953106, 0.9769121654656752, 0.387939531082601], [-0.42358275012577645, -0.8687566058013594, -0.2521559129496749], [0.040327771095160246, 0.16558271708051342, -0.09223116801273876], [-0.2428006928089768, -1.7659218573397064, 0.953287316407021], [0.16214566483951817, -0.731382502542551, 0.03599700299616835], [-1.4708048482610385, 0.7927383073437283, -0.653298578882634], [0.3448575930510598, -0.5136259083710952, 1.2060623512744335], [0.149060800787399, -0.2175107965994635, -0.7821875236990933], [0.40948898474259304, 0.8340472118434095, -0.15234872897844082], [0.41861949036663726, -0.9369731453421176, 0.3088220234902483], [0.14305778644548123, -0.4028097699672659, -0.7193013976128768], [0.08046373780882869, 0.5630605309306519, -0.27113374807926344], [0.03446719593199109, 0.08602400798864338, 0.4590876437570985], [0.2527467527200076, 0.32295281277548904, 0.47025446399429965], [0.007023228531943878, 0.3734467303105768, -0.31502969773520556], [-0.039582150845393176, -0.44315553879259295, 0.7075385953967239], [0.18674393398976474, 0.23757466618940248, -0.8222407008539944], [-0.6086467245596866, -0.9617776170579894, -0.029906056886864263], [1.2087069891672282, 0.04559596382541102, 0.39153959133682115], [0.04494187488906363, 0.05587986684271557, 0.6653046075664695], [-0.28653260600997016, -1.3444679815822302, 0.05497278124230929], [0.911096523129167, -1.1956560636919948, -0.05550911360127967], [0.09321692940501701, 0.11359395949985814, -0.7123743283821098], [0.7295133097095142, -0.7951716004622785, -0.4460068934718745], [0.13726508843608395, 0.03729078268472969, 0.20868368128394527], [0.27338757811700765, 0.19851393529798433, -0.2798199668786189], [-1.1366404780333623, 0.1942237906470832, -0.06620593597069661], [-0.3979077024906938, -0.2124179531831235, 0.1702019630830359], [0.7685853534598943, 0.02743316876194713, -0.9680243720884517], [-0.40241793367049167, -0.772216266965829, -0.8416684792377529], [0.22279081640953818, 0.5163955019333335, -0.021879069232475335], [0.5059275078474658, -0.7262294952853676, 0.2613558383900767], [-0.21321088175218614, 0.19917368066381272, 0.4625226391146461], [-0.8310436477890031, 0.09017788411113882, -0.550613814968161], [-0.0599591809402343, -0.9673903377657188, 0.13243706876362674], [0.11316304241757896, -0.35621056124027173, 0.09680979056717047], [-0.020692761704052834, 0.2470707828462635, 0.2551116544639239], [-0.21915887446187973, -0.05807199037703076, 0.06669804533554287], [-0.12702180886687017, 0.39575774506705513, -0.3934226681331294], [-0.15974579607699205, 0.9368841851330075, -0.26350990958061066], [0.28414302166468214, 0.26444990531617907, 1.100050064162552], [-0.06992580968574141, -0.19698464245466898, 0.6037066047393335], [-0.18456312331441155, -0.637402469378462, 0.5961784113209955], [0.05019618365604288, -0.263154582965032, -0.39726492641330846], [-0.4888985697845097, 0.6501294357106929, 0.3366506280950029], [-0.23281195256640758, 0.8112132344703705, -0.057016809168394876], [-0.3428896698125366, -1.0888724452872505, -1.5459777676216924], [-1.2938203120094318, 0.07494511951882857, 0.28198277982380526], [0.32048403841746714, 0.15681113761808124, 1.8352537419299433], [-0.41223955213294067, 0.20678569208264164, 0.7079114055216075], [0.011601851086375587, -0.16337208159516955, 0.42321662487209766], [0.023075146957274095, -0.8988225853762773, 0.2929696227593385], [0.08075272993322116, 0.899900392302837, -0.624080549509003], [0.17298286950423608, 0.502453431704413, -0.4129368356216884], [-0.04824008749734361, -0.18053677396566936, -0.002330963167030429], [0.7730657598297016, -0.9939215631358786, -0.2897439152925876], [-1.0024041504739185, 0.5989588035213338, -0.9110924093622718], [-0.26252569085091815, 0.8873194646953881, 0.19625393460989726], [-0.1938586938351283, -0.4446966587157321, 1.0827321339752032], [-0.6307227403822728, 0.03915380486742354, 0.1724887032559422], [0.37637676078173044, -0.0611269765176281, 0.16195283201630256], [0.010600148847378175, 0.26438562770844054, 0.381937545182407], [-0.17703698677952132, 0.5318545237048834, -0.10982472058207013], [0.07396501455603129, 0.36928462665429085, -1.4958782574876883], [0.04855479066483151, -0.8800123862476706, -0.028129938029832914], [-0.06973400530424961, 0.36205159601068837, 0.5565088429290779], [-0.773933250423741, -0.20655686379909244, 1.0393781731077125], [-0.7584567451428861, 0.18918699730469116, -0.1012968818081825], [0.3455209379629215, 0.285535017537868, -1.3573733825535435], [-0.45224593518940825, -0.8129322748117299, -0.06661011356815655], [-0.4088729481500269, -0.1423270786007095, 0.8285136811484142], [-0.6266984479169783, -0.8068824663713786, 0.27512975839715303], [0.3460037913522534, 1.1402780764105018, -1.022964243195599], [-0.803834679322848, -1.1584670967379231, -1.5105839456965426], [-0.4329667666347414, -0.08812100066350552, 0.4016717991998628], [-1.2462420267613643, 0.5142589142521043, 1.1638782428677843], [0.03390309564647765, 0.16154968286056642, -0.05677615380502178], [0.20902306705280474, -0.43329946753239607, 7.990992194055343E-4]]
| null |
[]
| null | null | null | -700.05868 | null | 2.320571 | 0.866357 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:41:33 |
1945542325324275721171919658165152971077617408484904760124106564278902801864502360595294754741787179317509912090766439743348840509856677997680773118636930
|
PO_1945542325324275721171919
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12185603957278071749836737265685389275994481634163738691621271515670102384311842039699190575774498341046266621912929213647749463549888717723203266086003375
|
CO_1218560395727807174983673
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu23Zn5
|
Cu23Zn5
|
A23B5
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8214285714285714,
0.17857142857142858
] | 2 | 28 |
[
[
5.21670095078,
0,
0
],
[
2.60835047539,
4.5177957198,
0
],
[
0,
0,
20.775584271859998
]
] |
[
[
0,
0,
3.99866249926
],
[
3.91252835897,
2.2588978599,
3.99866249926
],
[
2.60835047539,
0,
3.99866249926
],
[
1.30417788358,
0.7529712450699999,
6.12837237815
],
[
3.91252835897,
0.7529712450699999,
6.12837237815
],
[
2.60835047539,
1.5059319066,
8.25808225704
],
[
6.52087883436,
3.7648297664999997,
8.25808225704
],
[
5.21670095078,
1.5059319066,
8.25808225704
],
[
3.91252835897,
3.7648297664999997,
8.25808225704
],
[
0,
0,
10.387792135929999
],
[
3.91252835897,
2.2588978599,
10.387792135929999
],
[
2.60835047539,
0,
10.387792135929999
],
[
1.30417788358,
2.2588978599,
10.387792135929999
],
[
5.21670095078,
3.0118585214299998,
12.51750201482
],
[
1.30417788358,
0.7529712450699999,
12.51750201482
],
[
2.60835047539,
3.0118585214299998,
12.51750201482
],
[
3.91252835897,
0.7529712450699999,
12.51750201482
],
[
6.52087883436,
3.7648297664999997,
14.64721189371
],
[
5.21670095078,
1.5059319066,
14.64721189371
],
[
3.91252835897,
3.7648297664999997,
14.64721189371
],
[
0,
0,
16.7769217726
],
[
3.91252835897,
2.2588978599,
16.7769217726
],
[
2.60835047539,
0,
16.7769217726
],
[
1.30417788358,
2.2588978599,
3.99866249926
],
[
5.21670095078,
3.0118585214299998,
6.12837237815
],
[
2.60835047539,
3.0118585214299998,
6.12837237815
],
[
2.60835047539,
1.5059319066,
14.64721189371
],
[
1.30417788358,
2.2588978599,
16.7769217726
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5144849813395387806667337868423370845309359902801607088211329466668534928069176230359417461023917975250835463029027609630243825931364493917740622026047500
| 1 |
VASP
|
DFT-PBE
| null |
[[2.4014114251118694E-4, 0.020313780928826398, 0.08329195254932446], [-0.001571973174853744, -0.02008392420355338, 0.05533479272909275], [2.0877366993477922E-4, 0.022933221999387396, 0.09262094742606526], [-0.0010700936136312205, -0.07548813674900376, 0.134981947809211], [-1.1878501910082264E-4, -0.0061027731891279795, 0.057174160752138825], [0.008322150429124302, -0.07154200585471927, 0.11747015635692307], [-0.0017689197649646319, 0.0755040775957229, 0.1767649639435718], [-0.007110131857606384, -0.06835280806916386, 0.13555170452420542], [0.0017442371635930322, 0.06122313581880496, 0.1827499805553228], [0.0010397545827786293, -0.008308780686714687, 5.461025553466393E-4], [-0.0066838427630843845, 0.0061397970911853785, -0.004813107267461905], [-0.001619795715011218, -0.002274913093082422, 0.009284771882616684], [0.0067270373154846835, 0.004009894281161104, -0.014678948724034994], [-3.080182962830856E-4, -0.0047148910828374154, -0.023174905804484308], [-0.06167205063125092, -0.03314204877085334, -0.0950259583972105], [0.001338002682685457, 0.06761078736543015, -0.07440775871813436], [0.057320713697782695, -0.029569756443176214, -0.10990905280342309], [0.008872880972228115, 0.0855000169303588, -0.12435711636046125], [-0.06940696083607592, -0.05000695037886061, -0.1205061163256298], [-0.0033131250132753262, 0.0027310269975951043, -0.05247212519084911], [-0.004693808027499174, 8.788034530013243E-4, -0.1852526934902306], [0.02310908553416004, 0.015781952472828344, -0.1417398383764102], [3.4401375661666825E-4, -0.027640913990158097, -0.1349500661157727], [0.003648911236101461, -0.11070918046455243, -0.6900268039444359], [-0.14416593240289366, 0.08418618262818303, 0.26466999184507584], [0.14308812547633382, 0.08326212773933378, 0.26451006915702235], [0.15413513225271033, -0.0865372004088279, -0.26041481421278445], [-0.10663603701737662, 0.06439999230367457, 0.45677982052885396]]
| null |
[]
| null | null | null | -88.779581 | null | 0.698861 | 0.159742 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:52 |
5201552285846701402551048828636642574349057564347427662582827686510311743885455049292492968499300620211652151202145938404669070814414837443094073065074135
|
PO_5201552285846701402551048
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12186049727723529051549941165503830952731934913436290331858572120387370539934316853680417685890864513280609475769788404232456637066964840961471140669807034
|
CO_1218604972772352905154994
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu88Zn8
|
Cu11Zn
|
A11B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.9166666666666666,
0.08333333333333333
] | 2 | 96 |
[
[
10.2637583389,
0,
0
],
[
0,
7.25757259491,
0
],
[
0,
0,
22.109988745680003
]
] |
[
[
10.24043221674,
0.004450378570000001,
4.01008213892
],
[
10.24397770264,
7.24592011737,
6.58353868293
],
[
1.27890968183,
5.4647209189099994,
5.26932231166
],
[
8.985261415130001,
5.4361294856,
5.27697950285
],
[
0.02387117447,
3.60511885613,
4.02112077114
],
[
0.00424929131,
3.61317822184,
6.5824009523800004
],
[
1.30090227795,
1.8357626389300001,
5.26861850625
],
[
8.99918935377,
1.80181064261,
5.2987815952499995
],
[
7.695360727010001,
7.25478912389,
6.58435890728
],
[
2.5854106524400002,
0.0159282277,
3.99323843501
],
[
8.986748402500002,
5.4441200583,
7.828120652770001
],
[
6.42206032138,
5.43213949102,
7.86935941638
],
[
7.67404018568,
3.62303149758,
6.58269199973
],
[
2.5853418594299997,
3.64940038749,
4.02093026742
],
[
8.980890413110002,
1.8382021449000001,
7.86476086825
],
[
6.405830462790001,
1.80865819299,
7.8368996992
],
[
2.57489061368,
0.02379179792,
6.5881478146
],
[
7.707870471290001,
0.021892052489999998,
4.01135216372
],
[
3.84488895483,
5.45079827204,
7.8357884275
],
[
1.2930810418899998,
5.446972322330001,
7.8603686991499995
],
[
7.71215151322,
3.64273804906,
3.97602959897
],
[
3.8483391888700003,
1.81797170819,
7.83684148973
],
[
1.2971980389500002,
1.8093619984,
7.86156993094
],
[
5.15195085306,
7.24556027701,
3.9881424605
],
[
5.1519720201400006,
0.005958533019999999,
6.57855912736
],
[
6.41877942398,
5.42937189531,
5.2981307075399995
],
[
3.83935905518,
5.42665192553,
5.28731962143
],
[
5.14780210538,
3.64581256743,
4.00110200523
],
[
5.14878108283,
3.6356312019500003,
6.5879096849500005
],
[
6.42969105372,
1.81248943447,
5.28550983609
],
[
3.82523002928,
1.7970321743000002,
5.26988853105
],
[
5.12555021253,
0.00845095669,
9.14800980148
],
[
6.3996020495,
5.43801864749,
10.429549493
],
[
5.1207399936,
3.65070745468,
9.13125076589
],
[
5.152908663430001,
3.63654138639,
11.70211963437
],
[
6.434289601850001,
1.82514205654,
10.41453144974
],
[
3.8461378125500003,
1.80707066199,
10.39638067864
],
[
7.6948897594800005,
7.23616209349,
9.11171884282
],
[
3.8492917074700004,
5.41943924302,
12.96911754193
],
[
1.26200247668,
5.42503264391,
12.97754203977
],
[
2.54363742006,
3.64697146506,
11.710697593539999
],
[
7.67723112299,
3.64760118569,
9.12538219296
],
[
3.82830983942,
1.8174478229600002,
12.95703113925
],
[
1.3041514247300001,
1.83133871921,
12.956877677920001
],
[
7.67883982107,
0.01044066221,
11.68442924726
],
[
8.987399290210002,
5.44444814804,
12.99606852654
],
[
6.40722749007,
5.44787192323,
12.979669331310001
],
[
7.68780937122,
3.63339807501,
11.69702895163
],
[
2.54635738984,
3.6197823508,
9.123011479999999
],
[
8.99333136438,
1.8166487656900001,
12.96874182626
],
[
6.393839311970001,
1.81614075577,
12.976827650819999
],
[
0.01406023289,
0.00739260269,
9.14399863982
],
[
10.247560230929999,
0.01148843267,
11.69201235367
],
[
1.3074799480600001,
5.46736151214,
10.43424858476
],
[
8.97711208933,
5.44327866687,
10.41172151987
],
[
0.00411170529,
3.6468391708100003,
9.151909835969999
],
[
10.240961393740001,
3.6409811814200004,
11.69631985445
],
[
1.26492882549,
1.8354186738800002,
10.40820249282
],
[
8.9951093991,
1.83134930275,
10.406921884479999
],
[
10.26278994499,
7.2347597744400005,
14.285111947919999
],
[
10.259800094940001,
0.01975946918,
16.85019162002
],
[
1.29303870773,
5.45678855568,
15.55694124149
],
[
8.99869192739,
5.44318870678,
15.54218778673
],
[
10.24271826138,
3.62837089351,
14.249868759720002
],
[
10.24043221674,
3.6523002774499997,
16.81113835742
],
[
1.28456129219,
1.82395140829,
15.523798885980002
],
[
7.68893122646,
7.24122102561,
16.848879261060002
],
[
2.572329397,
0.00463029875,
14.25074190177
],
[
8.993601244650002,
5.42884801008,
18.101060212620002
],
[
6.43102987153,
5.44267011332,
18.11053777269
],
[
7.719607617149999,
3.64480183936,
16.80667739531
],
[
2.55426858599,
3.63088977603,
14.28593746404
],
[
8.95653768757,
1.8312117167300002,
18.09604890643
],
[
6.427611388110001,
1.79668820925,
18.10310812761
],
[
2.54913027732,
0.0163515693,
16.83016756234
],
[
7.71158000206,
0.02408813704,
14.24210044136
],
[
3.8455874684699998,
5.42573115755,
18.087608533279997
],
[
2.57504936678,
3.6362397555,
16.84158191023
],
[
7.715818709830001,
3.6532580878200003,
14.26860162552
],
[
3.8724802436099997,
1.81808812713,
18.13592239338
],
[
1.29313925136,
1.79585740136,
18.126180244809998
],
[
5.12288845222,
7.24307843688,
14.28078857183
],
[
6.4200388652400004,
5.43086946622,
15.523550172790001
],
[
3.83476050705,
5.45042255637,
15.540171622359999
],
[
5.1539299750400005,
3.6392084384700003,
14.28014826766
],
[
5.1295878330399995,
3.6439710314700005,
16.84497922657
],
[
6.393961022679999,
1.81787116456,
15.523259125440001
],
[
3.85982232977,
1.83204252462,
15.56012159526
],
[
2.5487704369600004,
3.63833000465,
6.56105924397
],
[
5.11769193408,
0.00637129108,
11.68656183057
],
[
3.82499189963,
5.45259747384,
10.395862085180001
],
[
2.5870405175999998,
0.011520183290000001,
11.683122180069999
],
[
2.54817775872,
0.00295809943,
9.13843169778
],
[
8.99664930417,
1.8196915334400001,
15.52059207336
],
[
1.26893998715,
5.43780168492,
18.092408168669998
],
[
5.12611114015,
7.25359847564,
16.82868057497
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6177029695610458702309190937839069111749582336236747585445623247936472636321114903069179139650144624539126473889011066395371981308788179843987063636053392
| 1 |
VASP
|
DFT-PBE
| null |
[[0.15238780976394586, 0.027403858172818357, 0.34161800162103734], [0.1419131308068733, 0.12246272670519097, -0.07175077952465406], [-0.05359518355325689, 0.06648104413181756, -0.34066360770133547], [-0.03515316656177679, -0.0348137807929173, -0.3590295200052532], [-0.07877606494004558, 0.08375372288331813, 0.295154032980725], [-0.1657909765295863, 0.11235314456007334, -0.03840818461765647], [-0.16384413634640138, -0.29806195195481666, -0.33716484895691123], [-0.095471787884485, 0.13219795606283935, -0.37650068800945036], [0.030466043405482424, 0.00809589324988464, -0.11575214445728735], [-0.08688995592009699, -0.086160790737911, 0.38225276257075685], [0.005682140524086971, -0.0807861542892452, 0.10369983589588008], [-0.06712279176747915, 0.1298577369202946, -0.13318166057166997], [0.21555984264938333, 0.007094191010887226, -0.16925991046401984], [-0.026910206145386365, -0.03772272820873268, 0.10430815917551764], [-0.02192894865608044, -0.111138040663384, -0.050049116489537096], [0.06026719923651738, 0.047375168007613815, 0.11638977832605368], [-0.08277978857086377, -0.15252202140890392, -0.3114219241680568], [-0.05435417354543358, -0.08960607051269676, 0.36946871772285406], [0.1571839477429648, 0.00644318739971129, -0.08968474630456874], [-0.23181179298999588, 0.008449162982015658, -0.14442972770505264], [0.01349624074164585, -0.07584603446889195, 0.497523596301298], [0.17143609315161587, 0.046143094822481474, 0.005701166695977579], [-0.2849549764056354, 0.04538719015547624, -0.16939206522553027], [-0.03234397799317162, 0.0019422121954277365, 0.45387755798424334], [-0.0818238519885762, -0.07464789986064554, -0.14598370314973957], [0.015796864877823686, 0.10588990254674763, -0.42105484036863505], [0.16712280856192885, 0.2882027953694484, -0.422569735027817], [-0.009921891530521096, -0.07755890415990857, 0.40811292971612645], [-0.07350015889686617, -0.09100783658225886, -0.1736379868823073], [-0.09952179139287495, 0.056524185582686695, -0.42834289264446174], [0.35162268271032565, 0.06428172150543567, -0.3899748172540341], [0.24999258578362657, 0.03601191540116369, -0.29638867727016693], [0.20484707943324726, 9.528512571161229E-4, -0.133647030451697], [0.055876781517544126, -0.23072781541309315, 0.008489786430106415], [-0.16064208303929825, -0.1576740002243634, 0.048911145722133974], [-0.03583605186639104, 0.059618766729650996, -0.1767947887535625], [0.06503299818468372, 0.4487389489111934, -0.05128221811639325], [0.06592311449664703, 0.1541567295289105, 0.15370010140353588], [-0.0428268844840347, -0.05119274368642121, 0.23351180715946485], [0.04892914345230077, 0.09971513843695248, 0.07178471810154001], [0.09649971538743975, -0.1693257307343441, 8.458933178391916E-4], [0.13169967604765018, -0.09735177935562184, 0.09158582083104382], [0.16412181561183187, 0.2646730771702473, 0.2606976356868341], [-0.2448349505386861, -0.023544116383334483, 0.11615015140440439], [0.21534695521255331, -0.04388875056387538, 0.04909986477845433], [-0.12509913706419495, 0.09182390509010736, -0.20612286139164182], [0.14693706862771763, -0.017922139700090788, 0.04831413530145841], [0.08979170424384567, -0.007407865736651304, 0.06511990151034622], [0.05720912777074858, -0.00501416762446806, 0.15221605999606846], [-0.07498985673381459, -0.006405135055930072, -0.16513997291841037], [0.13878306842043736, 0.09867384119158813, 0.03492073873219423], [-0.306153731437806, -0.05243715817223935, -0.04711600069321202], [-0.03858507659415294, -0.05445084706747234, 0.14986607065714744], [-0.43785083638114664, -0.26283268070547744, -0.11584881797932613], [-0.012313018538394798, 0.05601305004594982, -0.017127154247580517], [-0.07701588692973338, 0.028898183997523946, -0.06868808007112809], [0.059840910141995385, -0.0053021313071367196, 0.038632899134310415], [9.178842385063569E-4, 0.08545990770312996, 0.051416943982213234], [-0.1731566761555611, -0.0639197100186522, -0.024874919973953222], [0.15352989429824423, 0.10039493841639528, -0.1256570666993655], [-0.04983777171529277, -3.0493297111163566E-4, 0.3369226509309524], [-0.03553677532476039, -0.06179906318414228, -0.3496676149933502], [-0.11406498580936615, 0.15722714229536508, 0.002706858617085413], [0.25922182181315717, 0.0943590139393154, 0.06520680483600874], [0.2419820531968187, -0.25546903796295023, 0.45817593016893504], [0.11343095148663318, -0.011326742925254634, 0.1300937642959105], [0.11480083586275697, 0.011371994361102568, 0.25841192395565155], [-0.08140579042784474, -0.01486406823432199, 0.2008140452133003], [-0.12062284446128299, 0.06748171792909115, -0.2805640444658002], [-0.017653202189312735, -0.1034540383238879, -0.30171857650384676], [-0.28848304573918837, -0.04091398287773573, 0.49189287786340186], [0.07130289315393191, 0.012591212024687201, -0.0028667813051389017], [0.12106096063562889, -0.007857808990821086, -0.24335502289811392], [8.721185817965161E-4, 0.17399896992736694, -0.3276137106678261], [0.07801913183131652, 0.1014151526064214, 0.3186210162347733], [-0.13814080656391386, -0.19761661989395432, 0.12801991155983422], [0.021847187539037017, 0.011718065001166868, -0.16494971119950427], [-0.046964819759810976, -0.22536397760252744, 0.31547398455989434], [-0.16791008070151048, -0.10157404685275108, -0.12509605173902352], [-0.1160509067780561, 0.08503978925895085, -0.3742545712846348], [-0.05593283159149212, 0.14073505081224133, -0.4488757316604611], [0.0385578228884718, 0.08755484349454447, -0.07827418537882305], [0.06826796162694898, 0.07791011700859196, 0.08671409238532436], [0.01571407531905645, -0.12104707667235735, -0.08574581450235098], [-0.18312998977227304, -0.062166216879544815, -0.053614209725147494], [0.11884415449994211, -0.08202902611247762, 0.3404800308536342], [0.14639610828099006, 0.0696280758066965, 0.06594214066853764], [-0.1323311392660736, 0.03321506813324432, -0.1347700888141048], [0.12242210325710023, -0.0388977228781932, 0.04523189545517992], [0.5613116657793017, 0.18182078345785446, 0.32587255882940447], [0.2941466743122466, -0.744328526961955, -0.13308807237480266], [-0.6642946777936816, 0.157339756664123, 0.6386833935454757], [-0.054963011045933034, 0.264315693671221, -0.54339466828783], [-0.16770079281071382, -0.08809580384127202, 0.14271891489748365], [0.08065811329463003, 0.021054773190836294, 0.20569708651798171], [0.013752836951738104, -0.01786608962614278, 0.5537397635877016]]
| null |
[]
| null | null | null | -324.220431 | null | 0.934858 | 0.293713 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:03:49 |
9241488948579267409703496809620878770776182271696793226997043155611107686030541559535331392811893898396898882059125170254535462037445187046607549970605977
|
PO_9241488948579267409703496
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
12194220308491374812824285818501519869102713579162631760556997413511944149294783188903854628183654587499937173620183029019197291368961707912732235235162467
|
CO_1219422030849137481282428
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu24Zn4
|
Cu6Zn
|
A6B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8571428571428571,
0.14285714285714285
] | 2 | 28 |
[
[
5.21670095078,
0,
0
],
[
2.60835047539,
4.5177957198,
0
],
[
0,
0,
20.775584271859998
]
] |
[
[
5.21890761887,
0.01350988881,
4.01322015853
],
[
3.92215938037,
2.24966901302,
3.99880008528
],
[
6.50272806326,
2.28080049593,
3.99747185101
],
[
5.21911928967,
3.0153405060900003,
6.12183175043
],
[
2.60521774755,
3.0239819665,
6.107628639750001
],
[
3.93312921958,
0.74239828861,
6.106009358130001
],
[
6.507109648819999,
3.77234937167,
8.249477839019999
],
[
5.23094110385,
1.49261781328,
8.26464934361
],
[
3.89361028122,
3.76874038453,
8.24334996936
],
[
0.01063116593,
0.00620195444,
10.40694834333
],
[
3.9256995745,
2.2634699491799997,
10.40134965067
],
[
5.2043499596,
4.493670540369999,
10.36786862188
],
[
1.3246094075500001,
2.2448587940899998,
10.37144056663
],
[
5.20461983987,
3.0003383381399997,
12.50284910369
],
[
1.30128857716,
0.74372123111,
12.50742119297
],
[
2.60910190673,
3.01265228693,
12.50925214539
],
[
3.93229841169,
0.75284953436,
12.522169355960001
],
[
2.63312125076,
1.5082285347800002,
14.634490478630001
],
[
6.50770232706,
3.7743020348,
14.62718783603
],
[
3.93735205204,
3.7823719840499996,
14.64160790928
],
[
5.21200185902,
0.0082022435,
16.78166849029
],
[
3.9270595593900004,
2.28274786729,
16.75260079768
],
[
5.23718010068,
4.50308989097,
16.7694603769
],
[
6.4960286824399995,
2.2663592556,
16.79296112747
],
[
5.23184070475,
4.51420260797,
4.01096057274
],
[
1.3191218420600002,
0.75731049647,
6.13867016257
],
[
2.6164680505700004,
1.48901940968,
8.27256053976
],
[
5.20889029826,
1.51364201549,
14.64795803328
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8792742780471486772347473936037661323683035112272972562048884709230242825461889511178939151556046277806042346308999782741706989774140030562383409602763531
| 1 |
VASP
|
DFT-PBE
| null |
[[0.07529787503009766, -0.06227471748140748, 0.04346503257366292], [-0.0766770153817358, 0.08253399099887158, 0.1880197159481593], [0.1241637693163837, -0.09249599175662154, 0.15759069644473425], [-0.04239288207658407, -0.1322488639281683, 0.14928191575801958], [0.05291486935295218, -0.06789772260637499, 0.0543989107604196], [0.041991789804295576, 0.1415860863386996, 0.1934581157837017], [0.0905969741135941, -0.10499772935133668, 0.02947513980458508], [-0.1459399943764774, 0.13156700706527785, 0.0214630645551915], [0.023773973108607505, -0.19500386369459813, 0.11745113018503246], [-0.09286777343978125, -0.052573940921506954, -0.09743971112300816], [0.006300234000100776, -0.05592408983683969, -0.01982475688915158], [0.12653792703581446, 0.011536030816051323, 0.1781729006634768], [-0.094383696540687, 0.10255106649037689, 0.14947012059347803], [0.12397402181833954, 0.1319346749815423, -0.0517727848186538], [0.16747967784009324, 0.03394577597801605, -0.013968809713739599], [-0.04006911800162036, -0.04903815827502533, 0.004859901365895563], [-0.21437096401665132, -0.07862694089009215, -0.1679841285056253], [-0.17706269782261674, 0.0782711000536516, 0.11068398364231893], [0.15960078579393389, -0.08938804086724764, 0.10407881667110652], [-0.16504689894240496, 0.006963064691100604, 0.02506312480941167], [0.0444770192298985, -0.06548191299712969, -0.20942878731285042], [-0.17750389932213406, -0.05239293517811523, -0.06673095547070501], [-0.08344107659927788, 0.17405604844303876, -0.20915162226828182], [0.22320887797026967, -0.04331796540715714, -0.25973707111678934], [-0.021688807513569254, 0.01009878350701756, -0.4938854837032966], [-0.2799588065113341, 0.05557082010470867, -0.02543079272567612], [0.18585381767780143, 0.22877069081267007, 0.07245886165150181], [0.16523304689441576, -0.047720724426816206, 0.015966043541391528]]
| null |
[]
| null | null | null | -91.046599 | null | 0.494465 | 0.210959 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:42:23 |
5133596829446384003617457063907765772826916352407410434546809698831128978726223898337325067975651775844230393593060046827277068608993185792886216652268010
|
PO_5133596829446384003617457
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12201443657886937608036268269286103745807279287958173643142841286827804706875545895092475473532319288898129540796248035830634491213299648532958485455704514
|
CO_1220144365788693760803626
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu11Zn19
|
Cu11Zn19
|
A19B11
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.36666666666666664,
0.6333333333333333
] | 2 | 30 |
[
[
7.94526456526,
0,
0
],
[
0,
7.94526456526,
0
],
[
0,
0,
7.94526456526
]
] |
[
[
6.95992111595,
2.61255743254,
0.6022298848500001
],
[
1.76682145937,
1.37786048906,
2.3686491697
],
[
1.2969493257600002,
7.0046894901500005,
6.2013723453
],
[
6.47979882385,
6.5352301146,
6.21059060864
],
[
5.6038309686700005,
3.08970045813,
2.68575848695
],
[
3.3066101104300003,
5.81727980339,
5.03128262175
],
[
5.97919209008,
0.23318184505,
1.46103123815
],
[
5.35423934485,
6.67003795535,
3.6191579219400003
],
[
0.54139040516,
2.8870680012900003,
3.5747811387199997
],
[
5.53717054198,
1.26317195785,
4.24735981395
],
[
7.11903934808,
3.4364913133100004,
5.66915257755
],
[
7.643210333660001,
0.6730602263000001,
3.50592991925
],
[
5.64348220128,
4.914662594489999,
7.8942677777700005
],
[
0.04241882832,
5.46610207088,
4.6472006633800005
],
[
2.12876794383,
2.03432043287,
7.46251226347
],
[
7.64954987412,
0.97111917155,
6.475332569970001
],
[
0.23316067797,
5.281011831590001,
7.8772388619100004
],
[
0.70433987877,
7.460882398310001,
0.59877965081
],
[
2.93519135767,
2.90973794397,
3.47620075539
],
[
1.78159078944,
6.94667052387,
3.4848898417300003
],
[
1.80051945073,
3.8262513408900003,
5.7757023665
],
[
3.89941006114,
0.31074860971,
2.60983217099
],
[
5.430562543560001,
0.6610479084,
6.63975844741
],
[
4.3060190844,
2.23982102905,
0.90525251036
],
[
3.2157874619199998,
0.1587001823,
5.38945078243
],
[
2.0431100628400003,
4.23842201442,
1.77856918877
],
[
4.82553860415,
4.03130742839,
5.2277977924700005
],
[
4.26275886465,
6.342810773859999,
1.53739147925
],
[
2.695098461,
5.4973499727299995,
7.479382426230001
],
[
7.474688626240001,
4.91804932729,
2.29734256895
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
159601230417731937002834025582571157043427940385512510388273746364142366578502507558145774353010898898426292065077324287823389941645455193105057703449407
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.035882845964824696, 0.013230902776901156, -0.17737380144407128], [-0.6186087253174366, -1.4952771333001176, -1.8931997481958067], [-0.5870185951078225, -0.13653900857906942, -0.35836051866391044], [0.15180314064395609, -0.3675630152086218, -0.23150068936854137], [0.4661278415774853, 0.5155028145170606, 0.4978496123277479], [-0.055632012387275755, -0.6539783788620768, -0.16928973527401053], [0.7708386692767766, 0.295137577913144, -0.37832874317353443], [0.9840624065505105, -0.3619909179489832, 1.0037102714631656], [-1.012373350323735, 1.482301798291585, 0.6693283858109021], [-0.7190046921755557, 0.4283336366689474, 0.7449203951740113], [0.10515096716818537, -0.49775756679346633, 0.5692934019978426], [0.1998946183122082, -0.9846995261984148, -0.3285099976301323], [-0.2908217222191474, -0.6238697189556207, 0.017005798124170156], [-0.03972304736155606, -0.012032768168654761, -0.27140782779866063], [-0.16259509387282606, -0.5271514597018699, 0.2895767935124674], [1.6570767274995712, 0.6114553989074298, -0.11332193666390862], [-0.46921676629496867, -1.3249281030505757, -0.8668874129683228], [0.17171171553359874, 1.5187132633024512, 0.9829491183844788], [2.2920685294774072, 0.4015576421685191, 1.7388887524083236], [-0.2713137253809314, 0.16163195819847176, -0.5708777164733823], [-0.17095478242486967, -0.08951505342013899, -0.38723299161833896], [-0.8923295185529608, 1.726927975160336, 1.038904575693895], [-1.983722674505286, 0.6313254072324294, 0.9753324789778928], [-0.21507287549315615, -0.029919940850135784, -0.6302326879008743], [0.690020633294093, 1.4668849426307113, 0.04876407855562819], [-0.3358690123849023, 0.5056657694287544, -0.8995311817239868], [0.10281383335081205, -0.3474816621093779, -0.29660773535733986], [-0.3155948264624428, -2.142059505420649, -1.3869729638067103], [1.1896473929205962, -0.17102111691605584, 0.5561164924114419], [-0.6054816951546409, 0.007112188741054018, -0.17300498100129816]]
| null |
[]
| null | null | null | -54.250441 | null | 2.90492 | 1.208906 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:01:02 |
9110881145246463960485423944489812786754642596170227947077485255273043908469870969364736352130798258201746759115635100661393725862168499980839319322433456
|
PO_9110881145246463960485423
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
12202581725652831561667193411921335725862831136617482908780818065018222194764704418769806501733634199558521506304688048480551516949271233140583267239012662
|
CO_1220258172565283156166719
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu25Zn3
|
Cu25Zn3
|
A25B3
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8928571428571429,
0.10714285714285714
] | 2 | 28 |
[
[
5.21670095078,
0,
0
],
[
2.60835047539,
4.5177957198,
0
],
[
0,
0,
20.775584271859998
]
] |
[
[
2.61053068463,
4.50532830968,
4.011532083900001
],
[
3.88940861584,
2.25602972056,
4.02136948433
],
[
5.2021591668200005,
4.50596861385,
4.02220029222
],
[
6.51722751306,
2.25780775528,
4.01375991907
],
[
5.23051247048,
2.99209905225,
6.1151217860700005
],
[
1.2885301196899999,
0.76402046083,
6.105189133780001
],
[
2.59996831171,
2.9900088031,
6.13454787374
],
[
3.93166869106,
0.75961241642,
6.11985262845
],
[
2.62758076757,
1.5190025784999999,
8.25474844194
],
[
6.52868948688,
3.74956830182,
8.24109038357
],
[
5.2362381656200006,
1.50860954222,
8.24886928547
],
[
3.8953777324,
3.77603244359,
8.28033944166
],
[
7.81074248009,
4.51481116152,
10.37683817203
],
[
3.89546240072,
2.23659834112,
10.39915885789
],
[
2.5924910407,
0.00315918669,
10.38971834021
],
[
1.3076387011600001,
2.24810794087,
10.402609091930001
],
[
1.29926182925,
0.77022770704,
12.51488258867
],
[
2.59763993291,
3.02625213583,
12.49539829153
],
[
3.92921860155,
0.7654915728899999,
12.51032108293
],
[
6.5330393218200005,
3.7685181301900004,
14.6282514818
],
[
5.22595096474,
1.50523868473,
14.668908150710001
],
[
3.88954091009,
3.7466789954,
14.6519586114
],
[
2.6016987205,
4.50168228015,
16.78694967675
],
[
3.9141000146600002,
2.26894163936,
16.79389247899
],
[
2.5948723372,
0.0056092762,
16.7772921965
],
[
5.21200185902,
3.0248815674,
12.5154593916
],
[
2.60399005691,
1.50340244054,
14.630870907950001
],
[
1.32491103844,
2.2484201553,
16.7751225708
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8808449958208441596404824036313895403878677125469515925340442443458844790016540880044849115000984258143757244760125999559783726677607008338571081878661960
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.06099893552301293, 0.025826228568483624, 0.2027007215556419], [0.07231282292671987, -0.029420118172360895, 0.18494313253136177], [0.04970407429119661, 0.016106940057554406, 0.19783310687681774], [-0.03098283537170029, -0.010100840390465191, 0.16775170067604273], [-0.12914811213086108, 0.17885475752636723, 0.07839297039792387], [0.13884786024903778, -0.17357010972853543, 0.1378739259365834], [0.09733481006717885, 0.11745575817278964, -0.020768866391615265], [-0.12267612836288293, -0.10230681158097044, 0.04494701709768271], [-0.04202984214807679, -0.1327579425814575, -0.037631196895312996], [-0.11045001315015063, 0.09358408310041956, 0.06717215697022236], [-0.07366316691009112, 0.0342332254398228, 0.04516093297623657], [0.17076194960165406, -0.047961894011051213, -0.15542068440748114], [0.015014734946861128, 9.111993673015487E-4, -0.05026714613498623], [0.0438959496559421, 0.08212569963451638, -0.17246813442146586], [0.039788867631880324, -0.014294825740189475, -0.12571311677331348], [-0.038206095818926505, 0.02103111903118851, -0.2162920931567408], [-0.04005420559662502, -0.12539995626841133, -0.014187867800912543], [0.07841199656981447, 0.05207206136028444, 0.03354982591434664], [-0.03309216934724823, -0.04546997971424348, -0.02161578815117827], [-0.061826831110685335, 0.1215690108471943, 0.046169834307300706], [-0.13154489556821578, -0.09956807127044671, -0.08849895299700813], [0.08157805441658401, 0.11314401624568836, -0.006500780136245022], [-0.019455032089439498, 0.0796060174111656, -0.18421705267434724], [0.05111921010316832, -0.06632420676893552, -0.19785470415301787], [0.07939878640381655, -0.08086894384801245, -0.19795600566281382], [-0.03515419500350061, 0.015843144755395437, 0.02718582852736923], [0.2092097292256775, -0.14237284425741936, -0.19039901587620908], [-0.1980979306207005, 0.11805482547691284, 0.44611179452770383]]
| null |
[]
| null | null | null | -93.454424 | null | 0.502191 | 0.182624 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:32:26 |
9001452668977785892691078496255837728808223176538739526771221257604592927123045450004255650553336770147287765482872137086742229167220104848973073968474608
|
PO_9001452668977785892691078
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12209393349576395375722839594718977342916932070580927460081724258411678474297485608242479499303622666978839720661685398747551075566490604469457900225362542
|
CO_1220939334957639537572283
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu201Zn18
|
Cu67Zn6
|
A67B6
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.9178082191780822,
0.0821917808219178
] | 2 | 219 |
[
[
27.51182226991,
0,
0
],
[
0,
28.61038313837,
0
],
[
0,
0,
19.472903959190003
]
] |
[
[
18.73519947057,
23.67527843637,
11.14440941053
],
[
18.40449030442,
18.92022091685,
13.31121988889
],
[
9.30494782437,
23.07338193303,
10.728989590220001
],
[
9.20518737633,
20.808287410460004,
11.80464767812
],
[
11.104599424820002,
22.23203812896,
12.51634840896
],
[
13.0608292078,
22.691559560450003,
10.74998204181
],
[
12.61136213931,
20.487939529970003,
11.93920151391
],
[
11.05608976923,
21.35314921674,
10.23943207221
],
[
14.66218231104,
21.71556137696,
12.3704119759
],
[
16.6401295181,
22.22285161624,
10.75031013155
],
[
16.41020740337,
20.013468848229998,
11.9215111268
],
[
14.641020522809999,
20.77915092484,
10.12907220886
],
[
18.42232886109,
21.35439807446,
12.27438222571
],
[
20.1293109853,
21.593972377670003,
10.68704172943
],
[
20.08154746928,
19.27959030932,
11.58132969235
],
[
18.25154756788,
20.189541911440003,
10.141248571630001
],
[
21.911388617580002,
19.52616033247,
10.026581207500001
],
[
9.447899699150001,
22.199319115050002,
8.28238735665
],
[
11.55579161033,
23.69082036486,
9.18242218179
],
[
12.87214056491,
21.54899233267,
8.32450984585
],
[
14.96586111603,
23.05316207986,
9.0422590698
],
[
16.6316097684,
21.19641228111,
8.38431743039
],
[
14.82502065748,
21.99615218944,
6.4735809941
],
[
18.51700920993,
22.626380829360002,
9.02271127142
],
[
20.07059879715,
20.61886850331,
8.399478351439999
],
[
9.98599862337,
15.24479031273,
15.47424145993
],
[
17.30972892682,
14.52349031111,
15.04106775127
],
[
8.71405820263,
18.49056094347,
12.61328834359
],
[
8.31941916311,
16.185958066079998,
14.023021163360001
],
[
6.70902771671,
17.07452033386,
12.05784828908
],
[
10.39141170661,
17.608131837120002,
14.4421399309
],
[
12.334978283980002,
18.09142919122,
12.832917965670001
],
[
11.97915966918,
15.80534221706,
13.84800116238
],
[
10.29114854042,
16.500162201600002,
12.01740858274
],
[
13.86372830282,
17.19247917893,
14.47280044628
],
[
16.05024004089,
17.62881736605,
13.145021268499999
],
[
15.41150223481,
15.37315806939,
13.96084815763
],
[
13.94022083817,
16.067872218530002,
12.17844243561
],
[
19.77564082912,
16.942199625009998,
12.8236520764
],
[
19.402661004210003,
14.46721762893,
13.798861786160002
],
[
17.539677500400003,
15.552189232029999,
12.244160927240001
],
[
21.049121154930003,
14.93167099006,
12.10290771063
],
[
5.43811919112,
20.50512190716,
9.567721247260002
],
[
5.0583076911400005,
18.16133876469,
10.44688003975
],
[
7.00650985903,
19.500378829029998,
11.21275262008
],
[
8.964808724080001,
19.83394025921,
9.36181847656
],
[
8.773230774770001,
17.509202196969998,
10.3762084514
],
[
6.8139211816500005,
18.444247372430002,
8.89837055173
],
[
10.70713987189,
18.80967054978,
10.89227773711
],
[
12.796261874879999,
19.37323876301,
9.4558108953
],
[
12.29824810841,
17.040182038330002,
10.31570764499
],
[
10.52685985153,
17.86993157433,
8.60692102721
],
[
14.32676876136,
18.39180063996,
11.09480965032
],
[
16.03483040665,
18.70457070581,
9.404459559220001
],
[
15.768320994140002,
16.3699317419,
10.52871197103
],
[
14.091591919019999,
17.323101229610003,
8.504668155500001
],
[
17.79168217134,
17.88440985705,
11.214530654799999
],
[
19.81285255576,
18.21963819478,
9.41079909968
],
[
19.452308390349998,
16.01515031402,
10.43475130291
],
[
17.70805103826,
16.768031599,
8.78535951161
],
[
21.65694973244,
17.24179847533,
11.097291490449999
],
[
23.513159770650002,
17.69847822633,
9.565578080409999
],
[
22.94827919846,
15.251902451609999,
10.3942004694
],
[
21.234581818120002,
16.28706791547,
8.49585735845
],
[
7.2502011593,
20.74020878941,
7.739859220940001
],
[
8.96941785575,
18.87655852258,
6.91527974423
],
[
10.93642168245,
20.21189963969,
7.7207982654
],
[
12.71030765477,
20.646459792090003,
5.82376222164
],
[
12.37404213012,
18.40166979101,
6.9857184947
],
[
10.64887748419,
19.528578671360002,
5.425641197460001
],
[
14.590939211530001,
19.88202128143,
7.60134184942
],
[
16.512772489510002,
20.149139247489998,
5.93672034406
],
[
15.97094815921,
17.78501983291,
7.01158995823
],
[
14.37680773848,
18.86757838889,
5.22433168312
],
[
18.130027361600003,
19.24990877139,
7.68751832387
],
[
19.64126162174,
17.25400129695,
6.94961803976
],
[
17.93842824521,
18.054762516889998,
5.33753851873
],
[
9.594042511240001,
11.863952544510001,
13.963589294490001
],
[
15.28665879697,
12.687320205890002,
14.82212076752
],
[
12.77866144786,
11.12985175126,
14.246529652849999
],
[
16.54771933859,
10.803381292880001,
13.96411847149
],
[
8.43005949027,
15.226538998,
11.401181966240001
],
[
7.86496195551,
12.73832757692,
12.522698532960002
],
[
6.068601836,
13.818399001,
10.91286801418
],
[
9.97293853501,
14.287752541149999,
13.18188903009
],
[
11.819898559259999,
14.76690114757,
11.31655068863
],
[
11.545081067849999,
12.23967879805,
12.40061210729
],
[
9.88235930792,
13.076540472929999,
10.752410964240001
],
[
13.46597241077,
13.68702022721,
13.08927776332
],
[
15.29068054217,
14.07807144667,
11.46688987433
],
[
14.764308180270001,
11.70912064608,
12.54471758793
],
[
13.421727921799999,
12.75518186437,
10.74020814262
],
[
16.89310258295,
13.18817036108,
12.97177930224
],
[
19.06845926986,
13.523197611550001,
11.453427611450001
],
[
18.577700520060002,
11.16115786258,
12.43979237237
],
[
16.98370826889,
12.19887925135,
10.70616089444
],
[
20.67069080692,
12.544140785,
13.09933212632
],
[
20.506492475589997,
11.566687364760002,
10.77268902688
],
[
4.89307217289,
17.19816783168,
8.09991125174
],
[
4.4126482499,
14.861782583670001,
9.04420114939
],
[
6.58830127593,
16.1034911224,
9.79275905828
],
[
8.36388061465,
16.49140961402,
8.040648719510001
],
[
8.07977077512,
14.17092084309,
9.16792802376
],
[
6.44522769044,
15.09227091779,
7.26693902781
],
[
10.257461132600001,
15.55359155108,
9.58558097101
],
[
11.96404108229,
15.95763935766,
7.8748416901
],
[
11.90801182153,
13.667948688130002,
8.93737089663
],
[
9.84832793505,
14.487940200250002,
7.22195898281
],
[
13.79646990612,
15.06680162878,
9.680499449500001
],
[
15.656590562360002,
15.582008355980001,
7.9122915463900005
],
[
15.37967753003,
13.22339767397,
9.08013755946
],
[
13.52789141154,
14.03580078791,
7.28230103612
],
[
17.298579167430002,
14.3989590877,
9.941870553340001
],
[
19.10839096628,
14.86187783553,
8.19524248829
],
[
18.91867042824,
12.42688045357,
9.00717992647
],
[
17.24840789606,
13.41048820232,
7.37917746951
],
[
20.78514120848,
13.88717084392,
9.742831208330001
],
[
22.69823248242,
14.29340944328,
8.03453143339
],
[
22.36310998009,
11.79427051715,
9.31082168907
],
[
20.622937874439998,
12.8254512782,
7.50783098175
],
[
6.87823206246,
17.59274866173,
6.51447050089
],
[
8.22056889951,
15.610451619730002,
5.6709094451899995
],
[
10.46330040206,
17.08636860689,
6.19542968759
],
[
12.318737841850002,
17.373362461070002,
4.6152701232
],
[
11.76833026061,
15.01666210803,
5.604471272840001
],
[
13.93490790109,
16.44461978368,
6.24034093958
],
[
15.82538215005,
16.76269749484,
4.73220765666
],
[
15.594020673880001,
14.43853094376,
5.613509616
],
[
13.763899061770001,
15.270889322370001,
3.99866249926
],
[
17.70444205112,
15.68482215531,
6.25025242479
],
[
19.10490898162,
13.7362178129,
5.74331144233
],
[
21.03987114097,
15.37632783962,
6.25939131158
],
[
11.00901947508,
9.821091194860001,
13.21033758561
],
[
8.8654081164,
8.20899050675,
12.62566050185
],
[
14.45042155095,
9.28649013061,
13.46685084459
],
[
12.3865518744,
7.88355194352,
12.49103787305
],
[
18.04852881183,
8.90076772354,
13.45454747934
],
[
15.900768705470002,
7.59456838382,
12.61271154066
],
[
5.88036828533,
11.33301867687,
11.623737937129999
],
[
7.69599044764,
11.990547558220001,
10.05227804262
],
[
7.337007354380001,
9.45948867545,
10.751072146430001
],
[
5.62357985431,
10.485578753759999,
9.3364285641
],
[
9.46519849528,
10.89683924285,
11.60767212341
],
[
11.40751092316,
11.33410878149,
10.12781805937
],
[
10.80253990145,
8.8725520059,
10.99608109743
],
[
9.308599145670001,
10.01832075453,
9.238139228120001
],
[
12.97973812432,
10.23989774797,
11.57563045606
],
[
14.92344757948,
10.83202035212,
9.97312903873
],
[
14.500359984440001,
8.45358140792,
10.9373477422
],
[
12.81773058577,
9.32540051542,
9.246029257190001
],
[
16.55551940757,
9.90698191373,
11.68067209056
],
[
18.57763172705,
10.04749957431,
9.99859832774
],
[
18.34682059496,
7.76685253971,
11.09021110219
],
[
16.34117097195,
8.67088794297,
9.160461336290002
],
[
22.000840697660003,
9.31560015738,
9.9355098458
],
[
20.02901077672,
8.04265959211,
9.25640112639
],
[
6.04670978351,
12.672762546620001,
8.38742899115
],
[
7.75449096499,
13.17387199854,
6.75868039462
],
[
7.504708837450001,
10.73740879629,
7.65583120511
],
[
9.6092193076,
12.21706177307,
8.1731916827
],
[
11.58255738299,
12.57226125078,
6.59681044209
],
[
11.17078888398,
10.3350384808,
7.746802023180001
],
[
9.55687841053,
11.29164232724,
5.86484752392
],
[
13.202172384499999,
11.70727911012,
8.32655776084
],
[
15.191110597849999,
12.220707802600002,
6.57426750189
],
[
14.70060056124,
9.86272154945,
7.62085789718
],
[
12.99681995788,
10.71071181664,
5.913431264290001
],
[
16.92825051929,
11.115971438550002,
8.23145936217
],
[
18.85891046963,
11.441701049130002,
6.47317881958
],
[
18.31411745636,
9.0411477981,
7.66767947814
],
[
16.79295054393,
10.189340177390001,
6.00676221178
],
[
20.16816845241,
10.39595204527,
8.26540077495
],
[
9.7773917582,
13.52193817029,
4.88824078688
],
[
11.483379029650001,
11.56432194357,
4.11135074141
],
[
13.365090107490001,
13.12799235264,
4.98241841757
],
[
14.98111199717,
11.06385808759,
4.36492177627
],
[
17.02181959643,
12.43199230339,
4.9797196148700005
],
[
6.9717482218999995,
7.28252858223,
11.84071109067
],
[
10.32901115477,
6.451001011510001,
12.004501955710001
],
[
12.01386838861,
4.72389957776,
11.34903157289
],
[
17.475308410120004,
5.635872636019999,
11.92324153559
],
[
15.85389949858,
3.99866249926,
11.22726794519
],
[
5.36089109974,
8.19608917149,
10.11059863979
],
[
7.27588741088,
8.440060935570001,
8.40573851535
],
[
8.79484765522,
7.57713200167,
10.33268893492
],
[
10.670579032960001,
7.869412334080001,
8.56402064782
],
[
10.2213712612,
5.20483151067,
9.82455201244
],
[
8.720651748049999,
6.52629231507,
7.88766894058
],
[
12.121042606420001,
6.8474974623,
10.15854207599
],
[
14.29807149265,
7.39214230601,
8.60407934672
],
[
13.985629516540001,
4.99256803243,
9.75176900786
],
[
12.359420969610001,
6.05602859048,
7.86216790095
],
[
15.984251668990002,
6.46517237157,
10.33333982263
],
[
18.066912420810002,
6.87922162345,
8.84408757507
],
[
15.977859210830001,
5.483242113909999,
8.11116155476
],
[
19.750309126130002,
5.8712611491599995,
10.27254796887
],
[
9.119598288350002,
8.899868122640001,
6.75588104829
],
[
11.07633078948,
9.0840111351,
5.24381068849
],
[
12.68001227152,
8.490438585969999,
7.0213321068
],
[
14.63114078822,
8.73256881409,
5.338348159540001
],
[
16.2917193813,
7.7663604050999995,
6.92216962877
],
[
11.831138278740001,
24.61172063911,
11.50657814933
],
[
15.09899146569,
24.260458238280002,
11.55357965047
],
[
10.71307194606,
19.86895060953,
13.53907821332
],
[
14.44983945625,
19.50933779564,
13.48392738638
],
[
7.55194846824,
21.747211453330003,
10.00638781318
],
[
13.64290803249,
14.35605870831,
15.3600503551
],
[
17.81057908201,
16.69623815541,
14.40219765094
],
[
8.060461106390001,
13.67115020898,
14.885817803010001
],
[
11.46430749057,
13.270288047940001,
14.99093881406
],
[
18.7480002622,
12.03772897954,
14.76521836471
],
[
4.52930002778,
15.7570389405,
11.33590798329
],
[
6.27232968923,
14.921542542280001,
13.22747762864
],
[
22.61875009702,
12.9567400919,
11.55153173548
],
[
7.59201775068,
10.309399855150001,
13.20207184087
],
[
3.99866249926,
12.51044808541,
10.30930989506
],
[
20.211852013759998,
9.242108055620001,
11.88799834739
],
[
8.38134874742,
5.08659749356,
11.39830853513
],
[
13.93266948238,
6.028389675770001,
11.92403000932
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3555704067240972014710299100023969118322351949791853068334331187399838908727114414353396801141904769343839560408672065931019147735691007164107993934870982
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.271444851700718, -0.5858055480945809, 0.1836457532967671], [-0.5413074458093441, 0.3130160088399726, 0.04908700925690662], [1.082470395556492, 0.36180991220559144, 0.0611948536714], [-0.4025536879780356, -0.14640382159391868, -0.11934294873599319], [-0.09690697831007114, 0.4151418146775513, -0.027288158478888987], [0.5618104600153527, -0.01846104316337071, 0.07645692885283903], [0.3948717425219871, -0.7424176822391035, -0.20172678724318752], [-0.160194710889438, -0.33327271125312713, -1.2222011730254263], [0.3070690445720028, 0.3989916800675966, 0.09185218723751232], [0.13783278826763076, 0.42900880866063307, 0.033059773432948004], [-0.10045973024499574, -0.6414385889235804, -0.04783282457471222], [0.3087335775020001, -0.08823772879915871, -0.2774926032576218], [-0.15538314628456182, -0.05686819933930337, 0.4414709512489812], [0.6571495789174655, 0.21256964833738645, -0.4811446334077941], [-0.0913508218971517, -0.20613468847146568, 0.5342667337680953], [-0.5291795467812364, -0.24543196095936168, -0.7434456097420583], [-0.3570739380674158, 0.0037332434574544266, -0.24321361216108914], [0.13238410401485018, -0.4160226750140002, 0.5421507680228738], [-0.4172598904077517, -0.6385656369680985, -0.1239899626650587], [0.285860005122594, 0.8834725784274519, 0.00496788774689631], [-0.1989808478405971, -0.4704827780569869, -0.09988380287965842], [-0.3336408933902535, -0.15549113266556258, -0.2666739105439326], [-0.06716187255298418, -0.3087526036738907, 0.5293117015427468], [-0.05380087189802022, -0.6022215348901422, 0.16876780109917358], [-0.17573292267372181, -0.27444275932564355, 0.5072305435115414], [0.3244060009312419, 0.1417758338367438, -0.17346366601012037], [-0.006705954260146442, -1.1838834912794656, 0.32405787340773], [0.2973456422941783, -0.30023864886327456, 0.6546576646206577], [-0.0485481057936267, 0.19071886125231607, -0.7234907549748439], [0.1658660527754249, 0.21822299249320656, 0.18412397869834182], [-0.15078909710427288, -0.36379789005772906, -0.31313890762596863], [-0.07603218242090275, -0.01900097506837445, -0.3712288957331662], [-0.1417958884503582, -0.6056318476463182, 0.04842520700763061], [0.5425847704303244, 0.7607805092178498, 0.5811508208525867], [0.2583229637465414, 0.024331902743778038, 0.005248138116636346], [-0.44226490825976766, 0.31258869130372674, -0.7801743490247222], [0.2117520371669522, -0.4612417149476325, -0.1911410365799428], [-0.5284107865926834, 0.28407565873177215, -0.2331389970345813], [-0.07244703457167792, -0.12051485808028226, -0.37540076958582846], [-0.5536425758448009, 0.34762358706726465, 0.1523528427453361], [-0.1260278199408014, -0.3268809459396067, -0.31306485982185384], [0.43461073073026235, 0.04244790370880826, -0.24506069349706383], [0.348215969500183, -0.44558163281907637, -0.1777409551394738], [-0.17593706835589942, -0.3443999364839614, 0.25242999266907207], [0.19482697171810165, 0.0011899070744558597, -0.1890399301381854], [0.3531077525595169, -0.15254978933544697, -0.2713188675895505], [-1.0162644595857953, -0.1746576868514715, -0.45347286616592153], [0.6004855252603396, 0.5509146341723773, -0.6945555470752626], [0.42363365799110536, 0.7136974186597999, 0.499486891552064], [-0.7067384677355946, -0.28773999659373084, -0.24130379587996162], [0.04180872717745621, -0.26575859740973573, 0.2310887984581528], [0.09090396396815337, 9.677636621114641E-4, 0.13420804541203898], [-0.0838997616081001, -0.14413867869721253, 0.42382649081432094], [0.6224185876833154, 0.2918249671207306, -0.05405489700380293], [0.3043066501018313, 0.33152795986867223, -0.15078909710427288], [-0.29821776087597485, 0.464205683995672, 0.6736828080695418], [-0.009578906215628244, -0.07235498903739633, -0.46481092195013807], [-0.0697021236108113, 0.14343008234950286, -0.6352535403965471], [-0.09415486825713779, -0.3872227072011008, 0.33974880878800057], [-0.17297207086613603, 0.5545424623531405, 0.008386942257724751], [-0.4069996415500948, 0.058531189606714884, -0.3266089231036572], [-0.6873687963092318, -0.47137546547325976, 0.07532975672353598], [-0.47870259853459146, 0.05969075765031816, -0.35255393669124163], [0.59661344217017, 0.04448113299679377, 0.8616685854408151], [0.37303586784191206, -0.4861505734984716, 0.24849774573805908], [-0.9912553279668841, 0.06186488345446654, 0.6926637285243018], [-0.24950201908136604, 0.4979036055182483, 0.358368746197701], [0.5302835789717535, 0.018176164805873498, 0.6766303220500003], [0.5953124633895419, 0.08633716849354556, -0.3021366380645782], [0.39476684146615776, -0.5381737838768749, -0.4342548898938217], [-0.2207776417351671, -0.37118364429731826, -0.0032020533071031284], [-0.20375281743910634, -0.4031136744966537, 0.44448994192924496], [0.7551837293568395, 0.6389353617678107, -0.5242527967032927], [0.021403929156072043, -0.22129494792224688, 0.3490130118361409], [-0.1938540658473711, -0.3895079047114214, -0.026650010389260757], [-0.5435448207795072, 0.09103097652104472, 0.3079277934113897], [-0.47057893735816375, 0.08042671390677128, 0.5586356604139308], [0.2823170233840457, -0.2728039374387417, 0.12640782915775164], [0.018504751936632917, 0.265605873813749, -0.26350682425543925], [0.5541465122894711, 0.4187408464900476, -0.27346368280457006], [0.2125727336625579, -0.14415513376479358, 0.14175012279364838], [-0.7779184621035304, -0.6274584663508789, 0.015474962618269077], [-0.4927608826783031, 0.41241490144685145, -0.36878583241823976], [0.26126893506441423, -0.13453611832193652, -0.07277099371468018], [0.08270008433726798, -0.26887066206600496, -0.33321254741228384], [0.40570791874498113, -0.6585523734287513, 0.4216559645562059], [-0.09300712729335842, 0.18474464327866516, 0.3791057308958779], [-0.3109287863614867, 1.3042343129047993, -0.2501309111954799], [-0.299826757952886, 0.07487415703988522, -0.17822278008708192], [0.35356952289351057, 0.34835172380772683, -0.04911117763741631], [0.3405160263139678, -0.3996606814089393, -0.1261399200886974], [-0.40432260774300016, -0.28900806523919675, -0.38478684297824106], [0.5023706421456459, -0.2785729812884912, 0.5196155529706034], [-0.4983849162449945, 0.0325527516631064, 0.08276384772414462], [0.27510867534181477, -0.03358582137468022, -0.08330018008311499], [-0.0958487117762638, -0.9093882814259076, 0.09879982530275568], [-0.06654686440214183, -0.23886381789020664, -0.10904001954679803], [0.12181892218608176, -0.5842495157664462, 0.2537628531431384], [0.3458726650324668, -0.5097697661276448, 0.17288311065702588], [0.7485595362137365, -0.30358365556998823, -0.06972320666614953], [-0.3170660123483625, -0.09883684920481307, -0.3632127067168774], [0.6822708106842728, 0.19606778665788646, -0.0724768593816686], [0.03921602559171445, 0.2176336953854596, -0.419647932090454], [-0.7034063165504286, 0.3750325874487021, 0.6574144026613482], [-0.43464466930714823, -0.21767380461268848, -0.005042963992734926], [0.4572477615131905, 0.13609986396299972, 0.16564699468825198], [-1.3649689389047912, -0.13969992421721988, 0.5111298803073923], [0.3087289495142429, 0.47094763371615206, 0.026129104656147623], [-0.09372806494175387, 0.33909677673510086, -0.08570570527512214], [0.290627860954208, -1.0318540934562699, 0.34215896196776485], [-0.5110146948343247, -0.4620696105353049, -0.6218925397415831], [0.8794302882319905, 0.3799727072690553, -0.16714594850071474], [0.43487863979931657, 1.020624538273916, -0.6127116404730719], [0.41507959395326033, 0.09186195743388859, -0.5994977069846137], [-0.8067492831681444, -0.03729695333507259, 0.6992915212134382], [-0.1309401718346116, 0.402522834726321, -0.1924867525755569], [0.9695156125879859, 0.36941472453235363, -0.04703681068047814], [-0.6601793682358292, -0.1188750077516566, 0.30354457478448316], [-0.28920501182930763, 0.2374358265566872, -0.5144646025968677], [1.0472344394359479, 0.3080779459030669, -0.610496376999971], [-0.1461816781815743, -0.07825773031124197, 0.14375815525940036], [0.4701958428160421, -0.16774193047966646, 0.23001407685676442], [-0.6910645016437669, -0.5579378627043211, -0.12560615883403656], [0.22811865875977033, 0.0693997617440092, 0.2508410502057753], [0.07928874313936816, -0.052956007021904845, -0.32953895357481083], [-0.28238695742126524, -0.2798266517498237, -0.3497226366255744], [0.090479731757079, 0.0538980596409209, 0.05359621199498071], [-0.27817497434137417, 0.1095388137828491, -0.10930690017412845], [0.11380016206548338, 0.6134274359128483, 0.5191434982193716], [-0.19785881791991314, 0.5191326995812715, 0.011874902364048907], [0.10051989408583901, 0.2250698432695159, 0.14160202718541876], [-0.37892575359421, -0.6211464052709542, 0.44443492029702086], [-0.2113730563917258, 0.021140133853913074, 0.31564162056087647], [0.9361925580737408, 1.2915489984623827, 0.6455713819907376], [-0.19126599224938653, 0.5062319265977154, -0.316345588920829], [0.4838417218285032, 0.060676004821734505, 0.1704431326672709], [-0.08506395763946055, -0.0273138695219844, -0.6400265384367803], [0.9754584630890604, -0.39082688122221626, 0.09853808688404433], [0.024672831175223255, 0.3153408013566601, 0.045237037663799], [0.3090945605470597, -0.7713662598810945, 0.004936006053457994], [-0.030315890913805193, 0.2866740167469949, 0.40425061682233293], [0.06975508835958785, -0.043346761775424014, -0.17977469864832124], [-0.46083650890844874, -0.47250880825290575, 0.17144792023143973], [-0.05764107329475158, -0.27415376720125106, -1.019306590204845], [-0.019659177771617103, -0.00479305265384748, -0.625522424805794], [-0.2777826238237381, -0.5319877069081177, 0.2926240663401361], [-0.03958009396194554, 0.12915376856034208, 0.6929126114214655], [0.05131872779758875, -0.18153487665863344, -0.017815181760813856], [-0.3484849070109611, -0.07684310872013218, -0.21846570474002727], [-0.10386284390910502, -0.09179510872184049, 0.7982173306273614], [-0.18649093732570582, -0.5866288156944961, -0.25292570157995165], [-0.8336322356078496, 0.16279769689241794, 0.3276358221648881], [-0.5641578782499642, 0.0773197914591212, 0.5237056657062221], [0.24912766629389677, 0.5774396888921943, 0.8201452508417181], [-0.6368615090317344, 0.7905564682266513, 0.05498203721782364], [0.5112198689582262, 0.6636873829557679, 0.21334663605972995], [-0.42912090880852904, 0.7683652669309976, 0.1522911362419071], [0.721858617959147, -0.24952464479929, -0.4902946794245908], [0.26300803001938816, 0.5177684716346287, -0.15750893532769084], [0.016196928708388365, 0.35407962998852366, 0.6257126865247001], [-0.49814168977731177, 0.5418854300581291, -0.24883507462347093], [-0.11531402828294147, -0.21369990579186096, -0.7483733882617257], [-0.03242213956418168, -0.5209617831870794, 0.0574508115758455], [0.4252277426630211, 0.04384504179061318, -0.11027003584848272], [-0.46471373420723744, -0.42147187348764276, 0.3844166039576671], [0.44239654880041623, -0.2827458835828772, -0.26388169126377037], [0.3180209204889263, -0.21463990152742937, -0.3940489891429338], [-0.3705259558149375, -0.10546669877739707, 0.6696945110645809], [-0.36636899436727066, -0.14361314497634223, 0.2834616790226536], [-0.1343011193880444, 0.1382179396932001, -0.3058467415832467], [-0.6719838223417967, -0.5312857954316128, -0.36340553954009297], [1.235205304402226, 0.2828939791911068, 0.2697890605253732], [0.1890970086538572, 0.09422171696918587, 0.524497565833561], [-0.0765541165957397, 0.13484567928080532, 0.874121472053649], [0.242765725790367, -0.632331737459184, -0.2096370467619233], [-0.1904607223796381, 0.09521673433697847, 0.522040618555363], [0.2300027639978024, 0.17150397030538775, 0.19725306574458512], [-0.9961604807686276, -0.49995688941984817, -0.33307062245439717], [0.6658887624655974, 0.00792105815683581, -0.20644373520947257], [-0.04355193589932543, -0.15636787923511627, -0.026205209343710057], [0.45918174617482777, 0.13872907522993697, 0.07882491592192686], [-0.5186724719098635, 0.8479486586242392, -0.38044167669511575], [0.4296747246768043, 0.025885878188464988, 0.039279788978591086], [-0.05560218757728507, 0.09930993239776872, 0.4557848031610613], [0.3161836093493279, -0.782211692079603, -1.2462934488475552], [-0.23285103335191265, 0.14015089591311347, -0.4237174759915964], [-0.045046775944892925, 0.7663747179745504, -0.6694955075910223], [0.43891475934443497, 0.2908957700232622, 0.4819195642466899], [0.6059578636727679, 0.001489183616086504, 0.2630306557373121], [0.05355610276775186, -0.4161995669904967, -0.12479009032618804], [0.03124817333644498, 0.16034074961421999, -0.4744736461662575], [-0.1324668935736174, 0.2123068814769513, 0.38265488328476915], [-0.12637389058086568, -0.22383262787576447, -0.04990410620647895], [-0.9746675914034454, -0.5615368945168175, -0.4883946333398395], [-0.21934605085561432, 0.511624560776548, 0.264383056604131], [-0.4451054643009492, 0.18692905350005173, 0.3283660157887979], [0.13218510054129165, 0.14253688071236809, 0.5012897498939146], [0.06971806445753045, 0.8532106807041471, 0.42185959601752165], [-0.039336867494262906, -0.6406353759372796, -0.5151516016683773], [-0.10529906277641497, 0.5524845504637834, 0.4150615962230936], [-0.109242108345528, -0.03086507879432328, 0.11928587022032135], [-0.19320871866567615, -0.13264789931700915, 0.056828090112074514], [-0.07005590756380421, -0.611718679988727, -0.3294767328505199], [0.007618182069171807, 0.1449151521986941, -0.11020781512419182], [-0.25654581644778623, -0.14816965603371188, -0.005036793342392026], [-0.6585955679811516, -0.07208399464317065, -0.021536083917582483], [-0.010722019191650447, 0.7495175296794718, 0.7026087599936088], [0.6159337483937896, 0.336352894215958, 0.3461878824208166], [0.09856894013575884, 0.33839589370031975, -0.264332662959664], [-0.11894699867232376, -0.24628865291530092, -0.2755118244975509], [-0.3221187465374737, 0.44214046681118585, -0.28821102290323886], [0.2121778120406123, 0.3259388933205907, 0.07116302507949285], [0.3319259668157893, -0.27090389135399046, -0.09010280786530021], [-0.19896696387732557, 0.172562751060057, -0.3004067990851186], [0.12813972502065887, 0.012347985557004565, 0.010409887128472094], [0.5547666626489325, 0.1444898915458959, -0.34010567806616493], [-0.04758702700272004, 0.086345910248198, -0.2389337519274262], [-0.248189727441776, 0.3769017802817388, -0.01979184675398945], [0.7573665969156405, 0.2461127893805283, 0.3463868858943751]]
| null |
[]
| null | null | null | -664.855864 | null | 1.720848 | 0.653444 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:29 |
5455324707267186709831635968837263657795916355636905923232492765505712125580785295374608513980510733434040858700762844271834108985745283988697566199967322
|
PO_5455324707267186709831635
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
12209426575829651834723380533379089132129566218706843025874168622968313626156831565613338692053844592807313553595599544235821774579246980201380881948900764
|
CO_1220942657582965183472338
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu18Zn10
|
Cu9Zn5
|
A9B5
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6428571428571429,
0.35714285714285715
] | 2 | 28 |
[
[
3.6487812504,
0,
0
],
[
0,
3.6487812504,
0
],
[
0,
0,
31.714387250810002
]
] |
[
[
0.008149325800000001,
3.63674776542,
3.99895883838
],
[
1.8054990063,
0.02464906466,
5.79983812947
],
[
0.01136143019,
1.84071044388,
5.84108218485
],
[
1.82231095959,
1.83202135754,
4.01150033328
],
[
1.80387972468,
0.017240586659999998,
9.47074956201
],
[
3.64578081681,
1.8170879826000002,
9.48869924585
],
[
0.02060086061,
0.0245008951,
11.30236874503
],
[
1.80544079683,
3.63625033904,
13.119652523120001
],
[
0.01374801846,
1.8098700083200001,
13.10290936284
],
[
1.81575974833,
1.8294178067,
11.29322985824
],
[
3.625920804,
3.63775849349,
14.96242146553
],
[
1.8337305992500001,
1.80671082163,
14.924151384890001
],
[
3.6414786078000003,
1.81907768812,
20.44171062725
],
[
3.64244170994,
3.6470984675399998,
22.23949952466
],
[
0.01627748452,
1.8102615993,
24.079717833929998
],
[
1.83732900285,
1.8139605465300002,
22.24461137448
],
[
3.63211746667,
3.63928252325,
25.910358039500004
],
[
0.0170924171,
1.8000484832,
27.69518739218
],
[
3.64526222335,
0.014287779,
7.651978796550001
],
[
1.8056895100199999,
1.8218982015299998,
7.62433988184
],
[
1.82376090457,
3.62525933275,
16.7646977839
],
[
0.0163515693,
1.81499244168,
16.76206248244
],
[
0.00913888679,
0.0025823837599999997,
18.58063745241
],
[
1.8331590880900002,
3.6395894459100004,
20.401789514369998
],
[
1.83040736769,
1.82105151833,
18.59605767019
],
[
1.80460998894,
0.004720258840000001,
24.053322485170003
],
[
1.84863751534,
0.01067879186,
27.72650937881
],
[
1.8155480775300001,
1.8036998045000001,
25.886899623090002
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12569672278014313201584636743159287506826500584824548121269108777707685118892189684279981474018282959991059185842725391216547516005615919082927613126876217
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.07250616997079738, 0.09105000269293534, 0.20153086909480047], [0.16263108933315965, -0.10171391492719015, -0.39544098501611963], [-0.1736138185017976, -0.01399297809424929, -0.6090467883902513], [0.04793978251398915, -0.023334828492537797, 0.16158979208779528], [0.15193272430115698, -0.1256267276685129, 0.25466685341837325], [-0.08990174750829405, 0.1637711169840104, 0.1407216810698317], [-0.21274396920957336, -0.18027092178006277, 0.03746098979002134], [0.156868730354615, 0.013807858583962294, -0.04732117481711344], [-0.14453000077312475, 0.07753884954629414, 0.021946946386247234], [0.1315140423165013, 0.050851815254975986, 0.0852038257138996], [0.13971689350566285, -0.020709216771633898, -0.4494156635654648], [-0.07515080786359189, 0.02236809327215015, -0.23995396611745226], [0.10305088916815178, 0.008144230010904023, 0.052848020640904096], [0.058425774330023675, -0.05443182089558173, 0.11384181395529795], [-0.15852195042565023, 0.08791171277270884, -0.18351308431439473], [-0.08871492575900963, 0.05666919586574485, -0.01908787839403696], [0.0892867393574517, -0.08002305053017325, -0.07202485924405119], [-0.021318054272133354, 0.13416690774308632, 0.08614896365808711], [-0.11555468364631458, -0.09978610091589583, 0.025053868833897323], [0.1440090950400116, 0.14323107887594433, 0.19178586954077587], [0.04482103298651517, 0.10034094522589493, -0.6412776377938031], [-0.09283692018806676, -0.04067898394384363, -0.6380488450018807], [-0.02903805207196301, -0.04949375795867611, 0.3455075682205119], [-0.07191275909615517, 0.01818182123535449, 0.7952492478124267], [0.0073122206563363545, -0.028368022288896462, 0.276969640641061], [0.14082709634652293, -0.14077207471429873, -0.2531709849310819], [-0.09430707763226265, -0.16758303623333679, 0.656894525369959], [0.06231482670863632, 0.15875180715092324, 0.10087573492227958]]
| null |
[]
| null | null | null | -76.486427 | null | 0.798701 | 0.314824 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:41:56 |
9167242634472891179357995213064967715491653281241363611981163457432672984933451540763995601132823424903350190333029230524593168720119176321627731489496968
|
PO_9167242634472891179357995
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12242979965531546106193565796656140903979199021348600133733094672084119578495335744397163215452728480053142769529565898094199360030012559314319511250941018
|
CO_1224297996553154610619356
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu12Zn18
|
Cu2Zn3
|
A3B2
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.4,
0.6
] | 2 | 30 |
[
[
7.90649705824,
0,
0
],
[
0,
7.90649705824,
0
],
[
0,
0,
7.90649705824
]
] |
[
[
0.99297947342,
6.33903774185,
0.35891959202
],
[
7.888801379359999,
0.9487085256,
1.4375992805900002
],
[
2.12561934068,
5.698627736450001,
2.39170011982
],
[
2.44450140088,
5.782200660060001,
5.44896202785
],
[
0.68505137712,
2.59260216787,
5.65052025538
],
[
2.4566407212600003,
4.0331489643500005,
7.00573196884
],
[
3.6260319311700004,
5.6400319672400006,
0.34690198234999997
],
[
5.31315933434,
1.09849736722,
0.66247139453
],
[
6.3736723765,
6.27059928044,
0.13122002069
],
[
3.96111209934,
7.47709108982,
6.53830992474
],
[
5.445511793810001,
3.6184594083,
0.32113106245
],
[
5.80065835382,
7.51559930011,
2.42458847037
],
[
1.62074214852,
1.52077002968,
3.2620375317200003
],
[
6.13735780361,
6.518211782280001,
4.96341037973
],
[
3.37357745978,
3.88416976354,
4.32287866362
],
[
4.8046625715,
2.1648895658500003,
6.34635096799
],
[
0.20242078604000002,
7.04834130088,
3.24747987245
],
[
6.8801582667400005,
3.8523715176100004,
2.3259498775700003
],
[
3.15411188257,
7.47702229681,
4.23572850349
],
[
4.37218737648,
1.8059276396700001,
3.7657822851
],
[
2.53197965075,
1.4732499350800001,
6.66818054408
],
[
7.32720170457,
4.2591710445899995,
6.8014590633
],
[
0.58047012661,
2.99077081798,
0.47984182829
],
[
6.945310538979999,
1.07045098622,
4.484171813220001
],
[
0.47740761409000004,
4.6912599404,
4.258631284050001
],
[
2.90860021342,
3.21661826981,
1.63634228648
],
[
7.23323045291,
0.97090220898,
6.80121035011
],
[
2.64319148907,
7.823130513660001,
1.33126116244
],
[
4.89594031223,
4.89516242204,
6.15944035982
],
[
4.8641208992200005,
5.338962004860001,
2.96629108996
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7246982691255001541826848871640689746271136216774525178886868026061853219676618250948331892391358745894940417524796597174682578039967866887795410507455431
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.37118775806421356, -0.27329296147841653, -0.48859980746374093], [-0.5621647581892076, -1.0041201054901063, 0.13409594526414298], [0.3089726902027874, -0.7176826303395895, 0.863150569964835], [-0.6965383827187811, -0.4063645787856381, 0.823488714885846], [0.42338066132704644, 0.26493584403068243, -0.706517352764974], [-0.37702879283463014, -0.8506853420513153, 0.05023115067465265], [0.30848572304656025, 0.3703578055930935, 0.6493874150069593], [-0.20210473957669017, -0.05132284156448401, -0.30156482446613614], [-0.4608375373501725, 0.41280776618534937, 0.06386880215332327], [0.6836314390848822, -0.20479205780102308, 0.6202907417567387], [-0.3459775660882961, 0.18227072671202424, 0.6109478629167264], [-0.0825776997721338, 0.24201084956508556, 0.4038058157767823], [-0.14047691193956335, 0.48930377582369344, 0.2739300811263209], [0.4693756605412983, 0.5345187019904304, -0.11234800235145427], [-0.888099537742903, -0.2205997213169468, 0.10268887768136833], [0.6319764108436055, 0.14807709627856838, -0.42868176419245935], [0.32724501430983777, -0.21678368830072514, -0.24410270003132864], [0.15251585075856103, -0.15570196321894497, 0.10900916629508353], [0.4600168408545668, 1.0271273752936088, -1.3475502214285087], [0.5684027714650175, -0.726205326904858, -0.7676474146077735], [-0.7880373002241624, -0.3323358008427302, 0.41676366727601016], [-0.17123811811978118, 1.3668869827197094, -0.7925012515263885], [0.7414483759144064, -0.1093968888249624, 0.27750288767486], [-0.22512897866863532, 0.3454520323674258, -1.238026320050655], [0.0603921549059611, -0.2033306421114796, 0.07312272078422546], [0.5067055240115331, 0.19878081592531477, -0.14285466920502746], [-0.09458270001424551, -0.69409943317075, 1.5134270728420336], [0.6372384329235132, 0.7565757252300255, -0.18190511567920742], [-0.6324674917667278, -0.06650109874543199, 0.3922096211198877], [-0.2413377344568476, -0.10588990254674763, -0.6256206409904185]]
| null |
[]
| null | null | null | -58.063294 | null | 1.755704 | 0.869342 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:04:44 |
5977537117120732351679684736720485666552926570264544321984320772327933835874362069438403599722073406221585021373629883228557668805849321818786397993060379
|
PO_5977537117120732351679684
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
12244140948207954973117418278395550593044528441480490467523428132895850523643748956501689833714833504498800914497089840452129951116215924819981259319389113
|
CO_1224414094820795497311741
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu19Zn5
|
Cu19Zn5
|
A19B5
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.7916666666666666,
0.20833333333333334
] | 2 | 24 |
[
[
5.02433452774,
0,
0
],
[
2.51216726387,
4.351200216660001,
0
],
[
0,
0,
18.0214402412
]
] |
[
[
5.01666146124,
0.26066200666,
3.67313926771
],
[
6.20515066908,
2.5310377156899997,
3.5734793633
],
[
4.94734985778,
3.44773103279,
5.947118672109999
],
[
1.14024943252,
1.25409128053,
5.62257970978
],
[
2.41846060071,
3.55872061677,
5.9616710396100006
],
[
3.64536805875,
1.27225792694,
5.74918001526
],
[
2.60425993718,
1.420840245,
7.84202742433
],
[
6.26183081755,
3.5443905036100003,
8.02105858697
],
[
5.11825815347,
1.38161764576,
7.96608238844
],
[
3.79138916013,
3.56484848643,
7.96138858845
],
[
2.56323813614,
4.10823918065,
10.14211113014
],
[
3.67032933784,
1.99571167895,
10.11620791599
],
[
4.943269903110001,
4.3462894541,
10.01145203707
],
[
6.12609162528,
2.09858897952,
10.31495092188
],
[
4.853711987630001,
2.55784053074,
12.09555215033
],
[
1.11500768962,
0.41311260859,
12.14293995068
],
[
2.54648968409,
2.42684805616,
12.387747814419999
],
[
3.6225711135900003,
0.24289753476999998,
12.105548303860001
],
[
4.20436947447,
3.3859919522,
14.29082176775
],
[
3.72761803986,
2.45633909037,
3.2669800449
],
[
2.33152740315,
0.29462987829,
3.40401042905
],
[
2.71004771125,
1.00890770112,
14.96069105674
],
[
6.68112950527,
3.34979095363,
14.668289013619999
],
[
5.26950223184,
1.16416823292,
14.513737579
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
968681104082887055845831116306531724978443008597471472792009254411402532856757160284040640669394738395386952645979549619423582282242726077636122353135348
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.9825135733144426, 0.2322637931276133, -0.12714213654855672], [0.08187116030787177, 0.18016396384078584, 0.010245850673523339], [0.1761597259891057, -0.20494889516390508, -0.9437114955165642], [0.3869095466961986, 0.30470362860722455, 0.6571567780095321], [0.02620418090198624, -0.9158006155739042, -0.6436106578442812], [0.28850772834056, 0.25483294675676965, -0.6307566789591588], [-0.6284966782710717, -0.06394284995743808, 0.4699366755016403], [0.2558449334130052, 0.135901888931165, 0.6426166689182123], [-0.2853036181500092, -0.11187080539160335, 0.02722593775459808], [-0.2448426638516147, 0.00837511517790086, 0.722682399779924], [-0.9411974697226945, 0.3945138448020989, -0.6468106542679366], [0.21285092714885032, -0.05231785893227662, -0.6225584557577545], [0.10982112103603676, -0.6713266480802779, -0.16226187875430947], [0.9173422497179056, -0.13449086688608858, -1.588995942266357], [0.29295368191261933, -0.002203950614139073, 1.308819106109574], [0.1631036583052534, -0.1948670809453305, 0.7600883679377212], [-0.8124735898029077, 0.46455175463573634, 0.20134266425934202], [0.4889088542017479, 0.15011598199603488, 0.599143408810759], [-0.9163534030004558, -0.5854445650495212, -0.02868581078155581], [-0.2164638429246182, -0.30308691821738476, 0.144478064466072], [1.0184941212430298, 0.2514406317307604, 0.07454711257171152], [0.6334784499812396, 1.0241495222822976, -0.07105915246538737], [-0.06829778643693966, -0.5009699045178077, -0.031250230219892615], [0.043491772058482155, 0.3402578874412898, -0.12143994141085532]]
| null |
[]
| null | null | null | -72.739137 | null | 1.839705 | 0.847957 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:50:49 |
1538595800520034992534889899524804770015473101435640524332712432610313830670245213377755229603037241956214338992851747483969994014011767886782000327021498
|
PO_1538595800520034992534889
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
1224549553644828141980403955857784767977723070691909487564261087946408108342536956008184352227723914732322315976636619123284661404036676756791168409566833
|
CO_1224549553644828141980403
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu38Zn18
|
Cu19Zn9
|
A19B9
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6785714285714286,
0.32142857142857145
] | 2 | 56 |
[
[
11.26278630543,
0,
0
],
[
-1.12627915972,
4.9093337821,
0
],
[
0,
0,
18.407077979950003
]
] |
[
[
9.55949254491,
4.78115123739,
3.5858621051
],
[
5.87591790676,
0.01737817268,
3.65262836719
],
[
7.3079925794700005,
1.80890161441,
4.197431964000001
],
[
3.36347017908,
3.45862149545,
5.00578158212
],
[
4.0037002643,
0.9462213937,
5.06407042867
],
[
8.505678883569999,
3.4157316996,
5.524311540879999
],
[
9.16917158971,
0.93710896576,
5.37573980636
],
[
-0.12791795621,
2.54125083179,
5.80915164467
],
[
0.40467223543999997,
0.038841591800000005,
5.82442898466
],
[
5.70980924646,
3.0166793239,
5.825878929640001
],
[
6.33076141357,
0.3634916813,
6.0923618833
],
[
7.105968676180001,
4.435942621440001,
7.31164919254
],
[
2.23461921914,
1.79768835378,
6.66085144263
],
[
1.65834017437,
4.36094236523,
6.8669711759
],
[
4.00419239891,
3.66744003142,
7.485219248540001
],
[
10.118107661420002,
1.22273225151,
7.76963071896
],
[
9.41381011681,
3.7468906661999997,
7.9874505557
],
[
0.72968745707,
2.87806140875,
8.520241834610001
],
[
6.165822234439999,
0.16109206234,
9.001761153990001
],
[
5.61565807462,
2.6615221803500004,
9.15839754599
],
[
7.77561041906,
4.34066959436,
9.69502006638
],
[
2.45939244166,
4.556542059740001,
9.37513786165
],
[
2.95977162932,
2.05895891399,
9.54027812804
],
[
4.40494872455,
3.55638165443,
10.940041253130001
],
[
10.20338982674,
3.76060164227,
10.462099170270001
],
[
10.80239173189,
1.21491101545,
10.19679098955
],
[
1.9344223988100002,
0.31127778671,
11.18106020955
],
[
6.85422859374,
2.6844302526800004,
11.398890629830001
],
[
7.2304099395,
0.33368843266000003,
11.53564055017
],
[
9.20046182572,
2.0639490531,
12.144739152480001
],
[
8.44570196239,
4.56538989918,
12.34457226299
],
[
3.2143004745500003,
1.87050840075,
12.59967791115
],
[
2.70717957191,
4.2799518253799995,
12.612277615520002
],
[
6.0074607254200005,
1.2098203327100001,
13.66653049377
],
[
5.366278121600001,
3.59068819934,
13.26826130003
],
[
0.20464862121000002,
1.2997116297000002,
12.8129097833
],
[
-0.5740406260600001,
3.66114811689,
12.94317199362
],
[
9.59619096986,
4.420178438610001,
14.83274134991
],
[
9.8652880579,
2.31402222799,
3.5758606598
],
[
4.86819027035,
2.33143744306,
3.17899907688
],
[
7.04485931622,
4.1812920655,
3.60979148904
],
[
1.1239190303,
4.0279418626700005,
4.33651026314
],
[
1.52118807951,
1.64340150766,
3.9340817381799997
],
[
7.55909235774,
2.02491166581,
7.44135047524
],
[
4.50337035478,
1.2097885820899998,
7.64802055259
],
[
1.22838915364,
0.37934053245,
8.60101012012
],
[
8.375051541120001,
1.79968864284,
9.68037244702
],
[
4.90134850117,
1.1095624582899999,
11.04879771017
],
[
1.25665249721,
2.77107769466,
11.30122043094
],
[
1.97768261856,
0.31203980159,
14.39947768116
],
[
1.41969193091,
2.83658980726,
14.534438983240001
],
[
8.483559284970001,
0.40093095405,
14.52483971246
],
[
7.7631112583199995,
2.82334979872,
14.10157748901
],
[
10.408519999020001,
2.09875831616,
15.00768197434
],
[
3.60558982366,
4.58323903939,
15.127440021209999
],
[
3.99150802622,
2.0291821242,
15.07615747814
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11924648401894155347607951818236676310440273348039029269434209326984448750421671422466413712795040856047687761965959944966524349546825654780937373700645020
| 1 |
VASP
|
DFT-PBE
| null |
[[0.2070489731639387, 0.25851579656975704, 0.11448407581182145], [-0.546659456540086, -0.3573598448666368, -0.3406836623149499], [-0.3093696687081806, -0.12192588012535868, -0.5476596161164976], [0.04927212876719362, -0.6342703501085784, 0.08716814940638941], [-0.24777269432276836, 0.2064987568416968, -0.03942222815733969], [0.4924466937316771, -0.0560238486840499, 0.22160502310197758], [0.13024494522931154, -0.48183883157137036, 0.9158746633780191], [-0.1602877848654434, -0.14652980570508625, 0.7903816331336024], [-0.009173185955582577, 0.3717225477605982, 0.7626923823824249], [0.35135374519954765, -1.185918263230037, -0.29812571534169324], [-0.32445690879657085, 0.9223703013056451, -0.4607094963555573], [-0.22212284350991926, 0.3119490005515128, 0.4488289375620274], [-0.3774129158184757, 0.6730446599799136, 0.07976799698266672], [0.09145983671987626, -0.39709883307491206, -0.47189174321861577], [-0.7412195476308572, -0.8787936828049481, -0.23891061198864033], [-0.07030581890269168, 0.28331564029787165, -0.1506728831894816], [0.6976177323079267, -0.6799295631000041, -0.32572960542979396], [-0.47986370924078053, -0.3980198026385898, 0.2672930324616702], [1.3505681836670487, 0.5056667978704782, 0.7416525215965839], [1.1030623699716107, 0.23615695927312125, -0.30227187815126005], [-0.17334899475791482, -0.21263598282857263, 0.495571613909494], [0.1515208333907684, -0.576106828418128, 0.24810282411611348], [0.10756317723139733, 0.26914165646023064, -0.27658860298238697], [-0.581513860781094, 0.235816030841676, 0.518052835771264], [-0.155499874420215, -0.5876073779947076, -0.23020073902963714], [-0.23262271928922532, 0.20915265071000563, 0.4801048788250155], [-0.08238383850719436, 0.1319958672641094, -0.05296989098517637], [-0.2412328334010183, 0.8334214050544672, 0.4898565632502449], [0.6961203211580496, -0.399684849789449, -0.03270598947995508], [-0.6456006925798664, -0.395825622220827, -0.5508087046748242], [0.025287839326065608, -0.31038474068958766, -0.6591817797637272], [0.02321501503171316, 0.10528003660452437, 0.37518273994037926], [0.1545166841322463, 0.5061208548915433, 0.3591056246928156], [-0.14496194629712775, -0.3646916059157257, -0.39222761885005447], [-0.27878998249221654, 0.10881890457617745, 0.5515887777223392], [-0.05992987035110552, -0.9071822739283207, 0.2954116576325411], [1.1583282571052078, 0.44503655870545356, -0.40577373901530545], [-0.11227498298906327, 0.6381558029411577, 0.36815488342067826], [0.28038869515188947, 0.2049740919861386, -0.4403885163346642], [0.32324694710850055, 0.3091470110749744, 0.3853329455335877], [0.03743887829295929, 0.3777055074889015, -0.10965914146453565], [-0.357992850747646, 0.8966582297685051, -0.5429884338069224], [0.13882574875197573, -0.5657817877318708, 0.19056973720236267], [-0.19913974208692678, -0.19141408785761613, -0.6230834752577629], [-0.49383560427969153, 0.15522785158426552, -0.9869425575980589], [-0.07649600963834408, 0.10622517454871186, -0.11812373107240855], [0.2378729142893093, 0.3225990288224961, 0.43203088466606826], [-0.0512297675884786, -0.27537658441086904, 0.06588917591976108], [0.09729110129391665, 0.468990509115729, -0.8537357002041555], [0.038377845586803884, 0.3853586565766831, 0.01997285249738118], [0.8727063362416773, -0.07540380452765079, -0.0852891863769764], [-0.7445146749139657, 0.21396987174436283, -0.10119095231062938], [0.018232214879821507, 0.08965903526147331, 0.23250393427012447], [-0.6478483519672676, -0.47815958130441627, 0.14851984044067146], [-0.05810901427908815, -0.5178584602854627, -0.22519274205551196], [-0.008038814734212816, 0.41312452623628493, -0.22256867299719382]]
| null |
[]
| null | null | null | -153.545571 | null | 1.62166 | 0.714943 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:01:58 |
1873246783057868657184231272828338108907870230671711771834690079683403412312519755515551000768096499301217811762228091268156530204704890093895778343591638
|
PO_1873246783057868657184231
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:45 |
122468002771194562245933205246702076851668928912947011175695402286047293065654481012705184409167617221938898973435967263296969054880984438270045939473667
|
CO_1224680027711945622459332
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu64Zn32
|
Cu2Zn
|
A2B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6666666666666666,
0.3333333333333333
] | 2 | 96 |
[
[
7.25757259491,
0,
0
],
[
0,
7.25757259491,
0
],
[
0,
0,
27.95564301981
]
] |
[
[
0.00856737563,
0.00120123179,
4.0087909470400005
],
[
1.81601904506,
0.0204791499,
5.83673234991
],
[
7.24650221207,
1.80782209333,
5.8250004958199995
],
[
1.8391017458,
1.7908990128700002,
3.98933840052
],
[
0.02470198236,
5.4361824033,
5.80780753509
],
[
1.81886072555,
5.42386845451,
3.99114818586
],
[
3.61057996277,
7.25657774215,
4.01465951997
],
[
5.45777811667,
7.23668068695,
5.79039232002
],
[
3.64048904681,
1.8035410513999999,
5.832800564799999
],
[
5.4539098328,
1.7992600094700002,
4.01314078198
],
[
3.63051935213,
3.6256615072700003,
4.01440022324
],
[
3.6258096768300003,
5.42101089871,
5.80877063723
],
[
7.24870888016,
0.02078078079,
7.62982744733
],
[
0.00773127597,
1.8346619507700002,
9.44728056206
],
[
0.013282342700000001,
3.61887216636,
7.60590864693
],
[
1.8334078012800001,
5.43781756023,
7.63003911813
],
[
3.61542193232,
0.016129314960000002,
7.608919664060001
],
[
5.43220828403,
7.24732243642,
9.45065141955
],
[
3.6398910768,
1.80011198444,
9.45494833679
],
[
5.4515497033800004,
1.79798998467,
7.636431576290001
],
[
3.6409917649600003,
3.60661113527,
7.6182596381100005
],
[
5.43013920196,
3.61208811722,
9.419768649829999
],
[
5.4484804767799995,
5.45435963325,
7.6257580762
],
[
0.02425747368,
0.01843123491,
11.24288925023
],
[
1.79090959641,
7.2398292901,
13.07891118589
],
[
7.256307861880001,
1.80826131024,
13.066078643640001
],
[
1.80053003427,
1.81399229715,
11.23811078192
],
[
0.01872757403,
3.6415103584199997,
11.24203198349
],
[
1.79304217972,
3.64908817306,
13.08937830695
],
[
7.238807978490001,
5.4229688536100005,
13.075191071579999
],
[
3.64662220824,
7.2448194292100005,
11.237338183499999
],
[
5.43239878775,
0.01747871631,
13.05998781637
],
[
5.42691122226,
1.83415923262,
11.25883864501
],
[
5.4220004597,
3.65234261161,
13.06112025515
],
[
7.24920101477,
1.80576888657,
16.71605054229
],
[
1.79661941624,
1.8052926272699998,
14.8970204801
],
[
7.23312990928,
3.6356417854900003,
14.87913958927
],
[
1.82957126803,
3.65353855163,
16.71860117543
],
[
1.8109495294000002,
5.45596833133,
14.869609111499999
],
[
3.61132081057,
7.2359186720699995,
14.8832089604
],
[
5.42901205495,
1.8374718806399999,
14.861089361800001
],
[
5.4270488082799995,
3.60519823268,
16.69879937209
],
[
3.60467963922,
5.42352978123,
16.70311216464
],
[
5.4629323006499995,
5.43542038842,
14.88889232138
],
[
7.232690692369999,
0.00866262749,
18.49830809475
],
[
1.81575974833,
7.25167227136,
20.34300853321
],
[
0.01276904101,
1.80031836347,
20.324519088829998
],
[
0.01473757945,
3.64663808355,
18.536419422290003
],
[
7.24087176879,
5.44499849212,
20.305971434980002
],
[
1.81344195307,
5.4481418035,
18.50620870736
],
[
3.6345199302499998,
1.7959209026,
20.305992602059998
],
[
5.43280096227,
1.8366992822200001,
18.51217253215
],
[
5.43848961502,
3.63654138639,
20.351512407599998
],
[
3.60645767394,
5.42657784075,
20.327217891529997
],
[
0.0028998899599999997,
1.79927059301,
23.95167816701
],
[
1.83841910747,
1.79727030395,
22.13245230933
],
[
7.24514751895,
3.6289900306000002,
22.161588794950003
],
[
1.80648856729,
3.6507497888400002,
23.95253014198
],
[
1.81789233164,
5.45326952863,
22.14143244302
],
[
3.60748956909,
0.00119064825,
22.16198038593
],
[
3.6276194621699998,
3.62167151269,
22.15123809283
],
[
5.46218086931,
3.63310173589,
23.94704257649
],
[
3.62637060445,
5.42350861415,
23.97457036403
],
[
5.46320747269,
5.46033933335,
22.16431934827
],
[
0.0017780347200000001,
3.6109503866700003,
4.00273187039
],
[
1.81881839139,
3.63426063352,
5.810458711860001
],
[
5.41969853975,
3.64943213811,
5.82703782727
],
[
5.43066837896,
5.4386695352,
4.00651019417
],
[
1.82240091968,
7.25103196719,
9.4608909945
],
[
1.81061085612,
1.78999941197,
7.61751879031
],
[
1.8056895100199999,
3.6147181269099997,
9.44296247774
],
[
7.25748792659,
5.44392955458,
9.422049402699999
],
[
3.6435000639400004,
5.44282886642,
9.45366243668
],
[
1.8361383546,
5.44002952009,
11.27296767091
],
[
3.62742895845,
1.8086476094500001,
13.06779846889
],
[
3.61514146851,
3.6451616797199997,
11.242360073230001
],
[
3.6078176588299997,
5.44933774352,
13.08507080617
],
[
5.446152097980001,
5.43088004976,
11.24685807773
],
[
0.02068023716,
0.013578681819999999,
14.8799809807
],
[
1.82473988202,
0.023659503670000002,
16.70819755561
],
[
0.009800358039999998,
5.44364909077,
16.705408792820002
],
[
5.4338593162699995,
0.014748162989999999,
16.69577247965
],
[
3.63785903712,
1.8288515873100002,
16.700439820790002
],
[
3.61995168744,
3.6124797082,
14.86443905221
],
[
1.82458112892,
1.82775089915,
18.53848850436
],
[
1.8316879760300002,
3.63381083307,
20.34673923106
],
[
3.61945955283,
7.2380195047600004,
18.48975130266
],
[
5.42693238934,
7.24415795796,
20.331170843720002
],
[
3.61056937923,
3.60800816255,
18.53666813548
],
[
5.461318310799999,
5.44969758388,
18.518062272159998
],
[
0.00567806921,
0.021071828140000002,
22.15243932462
],
[
1.82146956816,
7.24296201794,
23.96445779156
],
[
7.254439867069999,
5.448411683770001,
23.94265040739
],
[
5.43509759045,
7.24100935481,
23.954260550769998
],
[
3.65225794329,
1.83049203601,
23.97725858319
],
[
5.45371932908,
1.79654003969,
22.131452164800002
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7622088060217515605973758978635083886480373360328572003562886521364618812135843308200950231987190655730480307267706328956541906643410449074690793187384658
| 1 |
VASP
|
DFT-PBE
| null |
[[0.09183110418217408, 4.1394779383620013E-4, 0.10832885209477883], [-0.030889761395694878, -0.2777497136885759, -0.49723666106035314], [-0.03226684486388537, -0.1871506826915342, -0.2777759389525333], [-0.036534878017724454, -0.0067270373154846835, 0.10427473481949359], [0.021229094063023212, 0.3308306763799245, 0.025503812088067103], [0.03419414465431776, 0.2190976821793126, 0.05160720570111932], [0.02960215235747644, 0.0032082239574460283, 0.12438385584528047], [-0.08729001975066168, 0.15066568409741488, 0.029016969016624764], [0.07460110576221189, -0.11752414954742343, -0.4363508541269601], [-0.13149193081943922, -0.05841703257537123, 0.02622423551560067], [-0.02811811095000902, -0.15705796363179722, -0.12983613964409443], [-0.14590708424131527, 0.3822656180923046, -0.06551173780712037], [-0.09369104103969648, -0.1673778621094354, -0.046436200713769214], [-0.32274301066383043, -0.13745380749240432, -0.02415192544211012], [-0.19836789657320236, 0.038891038006988385, 0.05261096482356436], [-0.03425122316998959, 0.13153615381356334, -0.20340674679904203], [0.3057696084539605, -0.17135176093026291, 0.011403876054540884], [0.15564899847016844, 0.2956687680634953, -0.07912110713838606], [0.11409481061935683, -5.18848849665498E-4, -0.1662229220535893], [-0.03510174447558596, -0.08095379029022733, 0.020498900439113395], [0.0017750904153075316, 0.05133775396947935, 0.11041401768981707], [0.19395279625285752, -0.10145988982140743, -0.014859954467426722], [-0.046102985595252624, 0.09661284397705958, -0.16514614356875326], [-0.29259578419273113, 0.036724111294906714, 0.1301127904678011], [0.07200274774698913, 0.2534507210799601, -0.18762170900104225], [-0.03621606108334129, 0.19814781004430562, -0.11772109613753434], [0.021007979092402634, -0.03752783850206942, 0.3458628948360905], [-0.22056064053144178, -0.2383310850772696, 0.2286920150207981], [-0.17547169847587238, -0.31313993606769247, -0.020144088044396654], [0.011903184511453864, 0.12330090671010155, -0.03919185721120476], [-0.046054134613371336, 0.2993886417785401, 0.15413873179874368], [0.16313502577782982, -0.07582186608838225, -0.01778587117168508], [0.2848829854849682, -0.11000675476718566, -0.06352581683843042], [0.3346107139358126, -0.19620199830284454, 0.009887952953635145], [-0.021964944116414024, 0.3686480212272483, -0.023908184753565577], [-0.06426115267095933, 0.24098395050385468, -0.12159575033201356], [0.15233175968999785, -0.17703698677952132, 0.053824011836806095], [-0.303466927434335, -0.16541302419608367, -0.28926466144928903], [-0.10884872938616813, -0.19181106636300935, 0.17672896848323824], [0.14016015188862782, 0.07282293002173292, -0.04087078832533543], [0.24238006014393573, -0.10830005572651195, 0.002304223682211196], [0.24330874302054217, 0.13464513314466106, -0.030757092413322532], [0.1754238759357149, 0.019125930737818174, -0.09289708402891003], [-0.1433889446805502, 0.059723153564618374, 0.014855840700531454], [0.22654102915543556, 0.07925583300420604, 0.28863371245172753], [-0.03432372831151866, -0.11998366792993095, -0.028738775530332366], [-0.10121974867889623, 0.19649304731068462, -0.06667387695503318], [-0.16725907709033455, -0.22500865098694878, -0.08894683936773029], [0.20476069032844663, -0.02417403693917218, 0.2893808753640803], [-0.10512371346250424, 0.058350183863323156, 0.1505561550538284], [0.029677742824176963, 0.01698317240624619, 0.3895336157545168], [0.28579984128175073, 0.02461215311351807, 0.1308918350735922], [0.09775492851135796, -0.040374050972731994, 0.010061245384098251], [0.12353590564399365, 0.13785181443952138, 0.22302787222687795], [0.09118215745444577, 0.21696469404411686, 0.08427308595384554], [-0.1334737380212339, 0.25527260559370124, 0.23396483573880605], [0.15730684652896088, -0.07787617843170601, -0.014413096538428389], [0.027140062870659388, -0.12284376436386504, -0.05764415861992303], [0.09960098140560883, -0.17521510226578013, 0.0680900412087287], [0.042873164361606445, -0.23400700184948256, -0.12256814198188218], [0.07229173987138161, 0.19216279343255466, 0.20331110171872707], [-0.08453996658117596, 0.012984076763185162, 0.06636071645013102], [0.02110773793961285, -0.08748490945732493, -0.14687793322859816], [-0.3635618626821131, -0.30425985600339767, -0.06714593170626502], [0.14670978300675416, -0.20103567440478273, -0.6565376560917945], [0.24096698121541169, 0.00814782955693738, -0.21155663323942703], [-0.004945776249834252, -0.41540869530488167, 0.22075501601724312], [-0.11145994292293858, 0.4052857434173544, -0.5476647583251166], [-0.04666194367214697, 0.36211278829325544, -0.13244478207655536], [0.036330732335546845, -0.005664142793920179, -0.044495016960065296], [-0.059020727867251606, -0.24895797340946701, -0.26040658667899397], [-0.3360988691101753, -2.2985672527302048E-4, -0.347952688418886], [0.263300621689814, 0.1371550451716356, -0.87494628231615], [-0.6286015793269011, 0.2187629243982103, 0.4385645749374754], [-0.18655367227085864, -0.37474565220775724, -0.14287472381864186], [0.21099304717477552, -0.7392917336195628, 0.08057275263155325], [0.23600372145627252, 0.3941569755239345, 0.2935105831060661], [0.4679306999193359, 0.2456247937825773, 0.2913616541241512], [-0.2676848687584443, 0.11759202670119534, -0.5082178475664054], [-0.10340210201683515, -0.26531791013108036, -0.23030204053943307], [0.10709986423481792, -0.5418684607696861, -0.04641974564618815], [0.016656127938072498, 0.07265889356678416, -0.36138465155279326], [0.07241978086599678, 0.08899569034961158, -0.3694198667409727], [-0.043942743754375756, 0.316872665304285, 0.29698363080739487], [-0.7149145794399369, -0.15114082417381816, 0.014193010009531626], [-0.398742797170433, 0.16960598110408415, 0.4091789095628624], [-0.1119921615150137, -0.11537882011154192, 0.5767717159925754], [0.011847134437505857, 0.03260674485360677, 0.012700741068273673], [0.41749591778336753, 0.43531675597366243, -0.059430047673330634], [-0.05503911573349546, -0.5370898062999719, 0.04946701847385687], [0.41213362263538755, -0.10485169062655474, -0.44721685515994486], [0.21311369400928548, 0.06543974688645321, 0.5674586619625538], [0.08427308595384554, -0.5510827843942213, 0.598430698696154], [-0.2173539592365815, -0.10684275380386377, 0.7834442794855973], [-0.278786897167045, 0.3719765728663809, 0.4543907504044279], [-0.09039797064003559, 0.7067353824104231, -0.020921075766740127]]
| null |
[]
| null | null | null | -268.724768 | null | 0.923942 | 0.359779 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:49:39 |
9891451503829721332502627777856058653754306163966486570557934204091385116064576366312290742624739141361434639635081593527564258529304536975918713029501936
|
PO_9891451503829721332502627
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
1227373636170278951055045861933447363991402374475123512634446429368988879697377770069306821224882254593485444123555208368828948605842331189577350533334780
|
CO_1227373636170278951055045
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu22Zn10
|
Cu11Zn5
|
A11B5
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6875,
0.3125
] | 2 | 32 |
[
[
7.3175653914000005,
0,
0
],
[
0,
3.6587826957000003,
0
],
[
0,
0,
25.801411078740003
]
] |
[
[
0.00517005929,
0.02419926421,
6.49733045786
],
[
1.8164900125899999,
3.64707200869,
8.33563843816
],
[
1.81768066084,
1.8338787688100002,
6.50077010836
],
[
0.02488190254,
3.63283185562,
10.161441965949999
],
[
1.82865050005,
3.63308056881,
11.98922990749
],
[
0.01701833232,
1.85750123009,
12.01116958591
],
[
0.00953047777,
1.84674835345,
15.62760753807
],
[
1.8543102927800001,
1.8393292919100002,
13.812810891880002
],
[
7.2886194095,
3.6574121272699998,
17.44533053307
],
[
0.01030836796,
1.81301861147,
19.31956963167
],
[
1.81987145362,
1.80429777451,
17.4653281319
],
[
3.63806012438,
3.6494691804999997,
6.49007014942
],
[
3.63267839429,
1.8407316109599998,
8.31658806616
],
[
5.49895867081,
1.85096060237,
6.511062601010001
],
[
3.67963756127,
3.6310114867400003,
10.1407776041
],
[
5.46598036017,
3.63568941142,
12.00843903259
],
[
3.64191782471,
1.8530191009,
11.982747489240001
],
[
5.50775888432,
0.00567806921,
15.626797897260001
],
[
5.48379245799,
1.85226766956,
13.82771780797
],
[
5.51074873437,
0.029337572880000003,
19.318532444749998
],
[
3.67577986094,
1.80892807326,
19.30176811739
],
[
5.464477497490001,
1.83080954221,
17.49225794943
],
[
7.2895719281,
1.85769173381,
8.3287697207
],
[
1.85616241228,
1.80997055195,
10.16518853911
],
[
7.28888928977,
0.02648001708,
13.785960450900001
],
[
1.84595987972,
3.6466116246999998,
15.63784182125
],
[
1.8551887266,
0.02309857605,
19.2833686331
],
[
5.49231749946,
0.010922213279999999,
8.30605744386
],
[
5.48152228866,
1.84485919156,
10.168511770670001
],
[
3.67282176151,
0.00284168049,
13.79044258009
],
[
3.6598992591700004,
1.82399903422,
15.62775041586
],
[
3.67077913829,
0.00153990507,
17.4827380552
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11046068809733776279250985359442236696551460842149388979259477662502828264376378152567470157380595794031470969806133045212548713056012477287766557895868642
| 1 |
VASP
|
DFT-PBE
| null |
[[0.07105195337332065, -0.023078232282445543, 0.06777893758727417], [0.16041171209316332, 0.11494995991271038, -0.42800247843387845], [0.06348005118172059, -0.013408823195121437, 0.16139695926457967], [-0.11469799169037531, 0.22083369180911513, 0.13347168113778626], [0.050988083783381696, 0.23696582868890304, -0.03291013516213268], [-0.086648786335862, -0.2316009624366135, -0.14609888862280707], [-0.1476646911473179, -0.07760312715403268, 0.21461676158864348], [-0.19730500205163787, -0.08457493359978573, -0.07910979427942408], [-0.03635695759950417, -0.020757039311791375, 0.36399792197301134], [-0.09965497459610921, 0.1335539564756916, -0.34125958968028725], [-0.17184695562028063, 0.17717171264534132, 0.13480608427443838], [-0.03154282189031845, 0.08608982825896765, 0.26136869391162443], [0.020894850502782805, -0.13073294082726256, -0.39471387671738123], [-0.16756606694489384, -0.05588089528443939, -0.07336080504328903], [-0.1420478566726933, 0.23062805656588295, 0.0315520778658328], [0.12434014707201826, 0.2602317515859451, -0.1740647901976912], [0.10045201693206712, -0.25549269212259795, -0.051746045333834555], [0.03587410421017226, 0.023447957082157626, 0.19688385516573495], [0.0664028825608075, -0.1381078964287517, -0.052837222002804024], [0.05811107116253579, -0.16980189925247122, -0.1933758404457964], [0.07939107309088791, 0.164637064915464, -0.05091609286271452], [0.380013844938008, 0.048977994434182055, 0.09059800255531791], [0.5536328056484248, -0.18909906553730485, -0.5356268479478429], [0.037071210376694835, -0.029814011352582666, 0.1664100984473239], [0.049306067344079565, -0.030259840839857183, -0.04231009251781683], [-0.6693396986698641, 0.07265992200850797, 0.17243008207768465], [-0.3753447195118804, -0.19915876825881737, 0.4093758561529733], [-0.463829788545617, 0.07443089865692024, -0.49149487091628485], [-0.11794992442108354, -0.20212685107375225, 0.556323723418791], [0.10968896627452633, 0.07208399464317065, -0.4998859269409049], [0.4377238238282553, 0.02423214389656782, 0.15599198378506127], [0.42296259976631495, -0.08939369729672862, 0.47071263478225994]]
| null |
[]
| null | null | null | -89.81352 | null | 0.793198 | 0.353137 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:54:02 |
11378778025472175584271158665041391379051595735452088695385598288226310498525614849811531214477693481808707926455033520497710902854119618786132738259617876
|
PO_1137877802547217558427115
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
12274789164975081185025996502755956706406717350515373072058824825047382461292047118287643871190413038973556483770952533687864140695862742979631991304847958
|
CO_1227478916497508118502599
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu28
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 28 |
[
[
11.506842737829999,
0,
0
],
[
3.45205440888,
3.81638748161,
0
],
[
0,
0,
14.58012812542
]
] |
[
[
11.498270070430001,
0.017452257460000002,
3.9789294889300004
],
[
7.4846318620700005,
1.8855687781700001,
3.99091005621
],
[
9.1969904246,
3.81011144239,
4.00484857839
],
[
13.24100868453,
1.91882755262,
4.02152823743
],
[
11.50583200976,
3.4486994267,
5.09715986648
],
[
4.0284498725899995,
1.57323263746,
5.07344215334
],
[
5.769421035510001,
3.45048804496,
5.07393957972
],
[
9.79710889322,
1.5618976661200001,
5.0976096669299995
],
[
8.03427213666,
3.10213082586,
6.1797395895400005
],
[
12.090292130949999,
1.21332877622,
6.18483027228
],
[
13.8214682276,
3.1157677171500002,
6.20591797573
],
[
6.3139812109,
1.19635806983,
6.185068401930001
],
[
4.62663155339,
2.7700087571200003,
7.30218221601
],
[
8.6519381146,
0.85003818218,
7.2755116952100005
],
[
10.36366166473,
2.79253053024,
7.2800890762599995
],
[
2.86456210348,
0.8868900684600001,
7.300980984220001
],
[
12.669280561959999,
2.45184108587,
8.39439825224
],
[
5.16304769475,
0.54439083875,
8.38831800851
],
[
6.9144912705,
2.44782992421,
8.37444827934
],
[
10.9290396633,
0.51352923611,
8.384841315620001
],
[
9.195757442189999,
2.10029822123,
9.48837115611
],
[
1.7035213066300001,
0.15437151444,
9.50356911955
],
[
3.47571920432,
2.09107995789,
9.50770199192
],
[
7.49512015021,
0.16433062558,
9.49009098136
],
[
5.767457788840001,
1.7470619901900002,
10.574787412420001
],
[
13.23433047079,
3.6400974558300003,
10.5868208974
],
[
11.52527926451,
1.71016247798,
10.606008855419999
],
[
7.48464773738,
3.6467015847899997,
10.566590460690001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2115025632960206830021291840150650626360729688953964309097632594014825934391625556175208178113366403906151789383273906398393587279316049828317887403222195
| 1 |
VASP
|
DFT-PBE
| null |
[[0.06498311876107862, -0.035574827668541614, 0.5261137620025389], [0.028303744681157927, -0.020035073221672087, 0.4730158300227474], [0.012807184786688698, -0.03162201190305233, 0.4262484710739092], [0.006205103140647736, -0.05072994491070371, 0.3677856728418281], [0.021649212507202312, 0.1367668084208948, -0.28197866605691], [-0.024236771884324996, -0.02687112535988134, -0.13430471893407775], [-0.10389112605650999, 0.11825074362529991, -0.18171588240202516], [-0.11722384456406898, -0.032083782237046006, -0.25950670017065436], [0.03745584758140226, 0.12106610284424796, -0.13049279968475136], [-0.03949473329886877, -0.028102170103289862, -0.11135298498366167], [-0.013604741343508506, 0.09151280146865283, -0.2927155976535558], [0.014702088662820868, 0.07553698773088505, -0.16976076158351855], [-0.09945391423910306, 0.07967492300666132, -0.12834078537766502], [-0.11049783569030812, 0.16313605421955363, 0.06507516429536021], [-0.07978599471283351, -0.10413178141988308, 0.11307305376674501], [0.06721020931400357, -0.08068793810462072, -0.049664993505691576], [-0.03169605970716713, -0.2513665839266456, 0.23939295115711032], [0.19524863282486649, -0.16494096944485184, 0.15533480952354245], [0.04627473536313, -0.1723966577216606, 0.21863282652014746], [0.1285557296979427, 0.10773698388272233, 0.23667889344795817], [0.13277799719507194, -0.10758477450759746, 0.18639786334970043], [0.17699584911056865, 0.16373769262798635, 0.1735017183539016], [-0.17759388797296802, -0.07999219727845876, 0.1996231096971206], [-0.05654218331285349, 0.04059979393110975, 0.19173187635027547], [0.02121212477458024, -0.06225312020520733, -0.4309685043653656], [0.0020219164290235267, 0.034475937686643525, -0.45138255836226415], [-0.07400718066670778, 0.07727299736068753, -0.5539084280304075], [-0.028374192939239366, 0.03860615964949118, -0.3965095359671651]]
| null |
[]
| null | null | null | -95.720229 | null | 0.564148 | 0.298721 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:01:13 |
10903857269260588588534996526700254321443018502422190795690124170228115312027041432395961207425017207441248435623449494202580756442863730603360783728923527
|
PO_1090385726926058858853499
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
12284503890425943425258251500617731643516642497257790430456371083705552537563885758529500138685984936270801223601132810179808772198844370615918403935330794
|
CO_1228450389042594342525825
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu20Zn4
|
Cu5Zn
|
A5B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8333333333333334,
0.16666666666666666
] | 2 | 24 |
[
[
5.298363545420001,
0,
0
],
[
0,
3.74650965876,
0
],
[
0,
0,
22.80458647588
]
] |
[
[
1.3354416607400001,
1.71371854742,
5.69028790693
],
[
3.85674251963,
1.78471822551,
5.63948162316
],
[
2.5286722945,
3.70174128456,
7.182037869929999
],
[
5.07983990327,
3.69780949945,
6.88858805635
],
[
3.9365424112300005,
1.97072923278,
8.2944790511
],
[
1.14734040432,
2.12455040314,
8.21391185285
],
[
5.03755866097,
0.1064174947,
9.45954159315
],
[
1.36546187195,
1.8990574998999998,
10.67533104242
],
[
4.03431844552,
1.95448879065,
10.94453925763
],
[
2.7018295924399998,
0.03760860939,
12.07006169424
],
[
0.18876801944,
0.08140858968,
11.97168768994
],
[
4.0034885935,
1.86233790787,
13.33023851027
],
[
1.2526783779400001,
1.89960784398,
13.1409995233
],
[
0.15458847701,
0.03454996633,
14.4822515475
],
[
2.6513302313300002,
3.5786600061300002,
14.66038840101
],
[
1.43736115094,
1.6219804227,
15.9939514834
],
[
4.05096106217,
1.59840029558,
15.82081006077
],
[
2.48245926709,
3.64816740508,
17.383379781680002
],
[
5.01308951649,
3.57894046994,
17.11597076827
],
[
1.2104923875,
1.8214801517,
18.56239142945
],
[
5.09538183176,
0.35198208155,
3.9004525398300003
],
[
2.74419021129,
0.00013229425,
4.55866935128
],
[
2.6185212573300003,
0.09783953553000001,
9.54948051607
],
[
3.9431677072699998,
1.79473025435,
18.20940920337
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1815988008529516187549149642765996259528471983492963636849817868913419678130388364076502253524819056264071617028104401768850222411263730467961684072596269
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.44596986956981716, 0.39529083252444236, -0.06951597565880048], [0.44917963618984896, 0.5430326568010465, 0.42332872501999375], [0.14875381093283974, 0.6587236089757668, -1.1507501842632648], [0.39448453421297014, 0.3511110329527269, -0.2032571085282267], [-0.43205865259261134, -0.3829608446976046, -0.36772293789667526], [-0.14421478338477495, -1.1431643981083932, 0.15451565569052247], [1.1144184234859942, 0.03465180122141617, 0.31447279654175886], [-0.21343508204797815, 0.28788192155161757, 0.07677317468291264], [-0.004477835265497678, -0.05200418420651254, -0.7235997697975686], [0.16643272416524788, -0.03161892657788088, 0.2586140127543815], [-0.736991623704247, -0.3385609585969923, -0.08432193693572684], [-0.12728817527333866, 0.02727993094509845, 0.30231970069141756], [0.7040557774990188, 0.13916616296255904, 0.8470153477598756], [-0.3570410279322537, -0.5043149112245212, 0.31872283196543116], [0.2568816026706124, -0.022410773603688542, -3.301297933451435E-4], [-0.3970129581909733, 0.62124770678075, -0.26103599301396974], [-0.3210260272059185, 0.6506755382660396, -0.7239047027686801], [-0.16842892955117597, -0.17788596542253196, -0.17582908197489866], [1.3506581723178825, 0.06570611329292173, 0.027089155005330465], [-0.03208892444566509, -0.09586876638987823, -0.73791670703482], [0.7386047345480534, -0.02746916422228072, 0.6032906000620496], [-0.9751931251243156, -0.5802565907737282, -0.20713793337304884], [-0.4490197135017954, -0.0664219087326981, 0.38102377471079596], [-0.5192237166738293, -0.35182785683422707, 0.99815514349197]]
| null |
[]
| null | null | null | -74.861051 | null | 1.352527 | 0.792572 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:06:05 |
8461415780777887011066138554758981794665969045721051586633914828231718650715540455409167583794142292871714767359514967340819343651584816878004580565680219
|
PO_8461415780777887011066138
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
12292382887121046016332159370358931226554804642858542724695705150799828148273542688337441563037019986490234824490841111588704369274660516373241645177620895
|
CO_1229238288712104601633215
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu14Zn14
|
CuZn
|
AB
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.5,
0.5
] | 2 | 28 |
[
[
7.7924752900500005,
0,
0
],
[
0,
7.7924752900500005,
0
],
[
0,
0,
7.7924752900500005
]
] |
[
[
2.26342761502,
2.74180891479,
0.6007217304
],
[
4.05515214401,
5.59884082956,
2.23845046062
],
[
4.8548708852599995,
1.01116199514,
0.33257186919
],
[
3.08273119704,
6.707720649520001,
0.09179104242
],
[
3.8579807938100004,
2.78749805697,
5.021709809820001
],
[
1.4581101811100001,
1.35524875585,
4.39483086031
],
[
6.9753995432,
2.19477219104,
7.04490165038
],
[
7.21029062996,
5.41269223627,
5.054778080549999
],
[
5.15729024899,
5.72815052128,
6.600699893040001
],
[
3.04293179487,
5.18959121307,
4.85251075584
],
[
0.76342778259,
1.66027167042,
2.19916965191
],
[
0.1343580403,
6.9949685086599995,
3.35110860436
],
[
3.4729304415300004,
3.06842225096,
2.90747835818
],
[
7.6514019936199995,
7.6378973965800006,
0.9164181450600001
],
[
5.3629125558799995,
4.20408901066,
4.08401874936
],
[
5.36197062082,
6.66506898332,
4.036038270770001
],
[
0.49272199647,
3.99819153173,
6.855461576150001
],
[
1.29048807459,
3.67122893874,
4.17874143236
],
[
1.83141809576,
0.81266770244,
7.31715792511
],
[
6.77072975491,
5.40535784305,
0.7144207006200001
],
[
1.82123143851,
5.47660094256,
2.01533885388
],
[
3.38092243654,
0.32874062770999996,
3.1486613594699997
],
[
4.709320751410001,
3.24828951326,
7.18582148548
],
[
6.38081097423,
0.07351856061,
6.41413854169
],
[
6.54440075201,
1.29020761078,
4.0253488953700005
],
[
1.2095398688999999,
6.57810932691,
6.18468210272
],
[
3.5961016800500003,
0.34645747367,
5.59905779213
],
[
5.8368487688499995,
2.90974852751,
1.78053243544
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12166369930790666218339132602248248185692991653005678269792439934205438871152209665262868907619139062119045135441608163671750083221052591987458882766041368
| 1 |
VASP
|
DFT-PBE
| null |
[[0.5469664463946452, 1.2670093504903936, 0.5430234008255321], [1.1363473721420745, 0.017220228223585928, -0.31766765075679526], [-0.44611179452770383, -0.34638585745265127, 0.1775409232241915], [0.8158124258592786, -0.6222293544061331, 0.22427691470045324], [-0.917193639888814, -1.244756956912173, 1.8830130329214028], [0.16840784649583776, -0.9053742733778511, 0.9204394019691793], [-0.09124489239959858, -0.5193065062325964, 0.8412715007323596], [0.38051675294095433, -0.24133104958564278, 0.3681646536170545], [-0.5650485087827894, -0.09755798192124707, -0.2180337592160243], [0.40205797906715585, 0.48554070755624834, 0.07645075820249612], [-0.18250469720419252, 0.2860919187313147, -0.236079826143835], [0.2100828762491978, 0.29706179237840497, -0.24067387532412393], [-0.7832293351653195, 0.1349310399438821, -2.21075375614212], [-0.0021710404789769405, 0.08462789834856228, -0.2758177859103864], [0.7268496456448291, 0.06711096468765526, -0.4295898782345894], [0.0215741362613637, 0.6438225168393874, 0.1945528919987045], [1.1663691287228681, 0.8926853593894014, -0.13565814824262046], [-0.6594023805134859, 0.5263179076847164, -0.2567916140197784], [-0.8810475128426921, 0.6280894153484403, -9.147989133349069E-4], [-0.2913210306760604, -0.25287479371462274, 0.3745085963904175], [-1.4216093384022692, -0.020409940230003254, -0.26523974856007027], [-0.022530072843651272, -0.07379994965935872, -1.0671383863378334], [-0.14748779917082144, 0.6746958231675012, 0.42372776040883453], [0.11366389353707766, -1.0453652466029113, -0.483820638773165], [0.18733785908526884, 0.45088890633483214, -0.1253171667096441], [-0.029624778075400406, -0.3845718986579634, -0.3783775941554157], [0.41073597033272075, -0.5868998100887218, 0.6220195522944745], [0.15380500245936518, -0.1152291818407266, -0.007115788287087377]]
| null |
[]
| null | null | null | -58.840645 | null | 2.436473 | 0.947156 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:34:51 |
4684139304481778192917249194742502730560325296956802253469819716128242927754923410901938834041774873349624472801623612235776335278636570091867828885457579
|
PO_4684139304481778192917249
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
12294870076693748694746742662296149353584615868636386292908241598551509817367617777338838050868286259337231580573081070222308598646819869480553854956085763
|
CO_1229487007669374869474674
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu30Zn6
|
Cu5Zn
|
A5B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8333333333333334,
0.16666666666666666
] | 2 | 36 |
[
[
8.29014509147,
0,
0
],
[
0,
3.7074669797,
0
],
[
0,
0,
22.19700131979
]
] |
[
[
2.58064805944,
0.0032385632399999998,
4.99420848113
],
[
6.769232184,
1.8751016571099999,
4.978179709800001
],
[
4.9435186163000004,
3.5414006535600002,
5.62994056185
],
[
7.51329738016,
0.004789051850000001,
6.57773890301
],
[
0.90628969728,
1.87166200661,
5.9736992328200005
],
[
3.38037209246,
1.7449082398,
6.68438923559
],
[
1.82043767301,
3.50814187911,
7.45764912684
],
[
4.11637263114,
3.58232191097,
8.28139250389
],
[
5.81794127464,
1.90394180361,
7.3643975559
],
[
6.492160398569999,
3.63621858842,
8.86593200163
],
[
0.9920481219,
3.60728848183,
9.904949874049999
],
[
2.6363703975400004,
1.6354373938100002,
8.84306097169
],
[
4.8606494981,
1.8285711235,
9.87551175754
],
[
3.2907400922,
3.65827997755,
10.78148924039
],
[
5.97386856946,
3.5895081346300004,
11.50445085779
],
[
7.62544057,
1.88425112744,
10.6622286199
],
[
1.70495008453,
1.96280745309,
11.49465049975
],
[
0.08372109317,
0.09397125165999999,
12.46222947717
],
[
2.50087991846,
0.10596240248000001,
13.06552829956
],
[
4.24472980426,
1.7331075927000001,
12.3333695859
],
[
5.03690248149,
0.10486171432000001,
13.96592825683
],
[
7.321121460840001,
0.21530095422,
14.78315217324
],
[
0.78330896248,
1.95427182808,
13.8720575488
],
[
3.2735312561599996,
1.81033039231,
14.60000930531
],
[
1.53744968872,
0.26042916878,
15.3981510991
],
[
3.9258900782199997,
0.02768124887,
16.30474242727
],
[
5.74849737693,
1.9813974411,
15.61897136943
],
[
8.26176003719,
1.90105249719,
16.81647246158
],
[
6.5963606416400005,
0.12582241529000002,
17.298007656270002
],
[
2.41931786745,
1.81465906017,
16.97362215527
],
[
0.05881802355,
3.40332249895,
4.08083839559
],
[
4.26502903398,
1.7998315206300002,
4.12436849561
],
[
8.27837090322,
1.85242113089,
8.34332737997
],
[
6.67036075332,
1.84189050859,
13.33113811117
],
[
0.7411282638100001,
3.6335303692600003,
18.16171977213
],
[
5.00927944209,
1.98689029836,
18.06365798226
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10189021048512571421577525069384009948214081261951540966889112200986925970742101386696696565253690101059894989800365974113048540991822707774149725816525217
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.3534625649542336, -0.1873291173306164, -0.014260887163303527], [-0.38658661599492017, -0.6254756307073603, 0.1407067686648364], [0.6125676586317376, 0.6962663598828316, 0.40364383620528116], [-0.08877303271640527, 0.08609085670069147, -0.014268086255370242], [0.018982977338207658, -0.6240224425516074, -0.7660985813717056], [0.35445192589254526, -0.10159615834981314, -1.2979453917636605], [-0.6759834322057197, 0.6755257756386213, -0.20281282170353793], [0.6321147362554587, 0.04562476019367788, -0.33572760164787746], [-0.09357585556662901, -0.7458135968111461, -0.22838091139934355], [0.497428465441845, 0.4970515415500662, 1.1433551740481613], [-0.43121275927477215, 0.6551106931999989, -0.23494185537643186], [-1.04438411319839, 0.5380596268455311, 1.8533815699747977], [0.779025579619219, -0.2778510151983719, 0.1763746703093834], [0.738231410202308, 0.16141495699474648, -0.5227116767801534], [-0.36542951285256414, 0.32403679035239175, -0.17344772516340123], [-0.6115896105523879, -0.3189408616108803, 0.42665881932171196], [0.14398389821777813, -0.76810455695401, 0.1688238511731216], [-0.2976917129342426, -0.17054906216482402, -0.8387996410491664], [0.03531411769155409, -0.5568317736303564, 0.19058207850304845], [0.0037440420955545013, 0.6792425640284946, -0.4441875800624429], [-0.7016507665278736, -0.7297683632570207, 0.06068011858862977], [0.9936983912818105, -1.0834062775251652, 1.2396152625139516], [0.32477778261440166, 0.42221749373740985, 0.6257615375065814], [0.2355866883372649, 0.888889380986794, 0.4036155540578762], [-0.28151483883946865, -1.1897111563074727, 0.2882058806946198], [0.6041606617603985, -0.15453005387465593, 0.20132312386658952], [-0.10812316375001549, 0.04723889947920811, 0.4755488819885077], [-0.5727376533309047, -0.2591128069904326, -0.9353435794307301], [-0.28416770426605376, -0.18291813077716682, -0.23433507475938004], [0.05399781848813111, 0.6690985290856292, 0.6434183392419275], [0.38583173976963875, 0.6197657222567303, 0.35837491684804385], [-0.25109096154466276, -0.25949487309083047, 0.26420307930246306], [0.17338807554341987, -0.3308178208583768, -0.5136907001996958], [-0.3148219525069946, 1.107997347583345, -1.5597491165244592], [0.5155645210204896, 0.502969709449769, -0.22311477555254042], [-0.24005475340638632, -0.050327824196691406, -0.5244564281646084]]
| null |
[]
| null | null | null | -112.366161 | null | 2.194372 | 0.901631 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:04:44 |
12964687410156638220196385021265644577462875664445026123225942246267446014264727634832940138772015899190876928677198349512679106424163381530968549361100604
|
PO_1296468741015663822019638
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
12301184557400719603871250584691024350386870730139125730678166526478657215443635464907117689136778246661027771066415710435054309432366987519179661436924962
|
CO_1230118455740071960387125
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu25Zn3
|
Cu25Zn3
|
A25B3
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8928571428571429,
0.10714285714285714
] | 2 | 28 |
[
[
5.16015309656,
0,
0
],
[
2.58007654828,
4.46882568022,
0
],
[
0,
0,
20.637066900340002
]
] |
[
[
2.5957878134100003,
4.4492778818400005,
3.99006866478
],
[
3.86281217982,
2.2478592276800002,
3.9957096916
],
[
5.1589889071599995,
4.45299799615,
4.004218857760001
],
[
1.31461854579,
0.7292799907799999,
6.097399648340001
],
[
2.59877237169,
2.9641002971800003,
6.10949134279
],
[
3.8611505640400003,
0.73476755627,
6.117529541420001
],
[
2.5654924301600004,
1.4955282867800002,
8.210477494120001
],
[
6.45192177949,
3.7489121223399997,
8.22105045058
],
[
5.1695195294600005,
1.47311234906,
8.21256774327
],
[
3.8862123867600005,
3.7267396060399998,
8.2321420005
],
[
5.153649511229999,
0.007292059060000001,
10.293640964089999
],
[
3.87243790945,
2.2322802568,
10.33416004698
],
[
2.5693501304899997,
0.00391061803,
10.32152859199
],
[
1.29824051764,
2.22581900563,
10.29887981639
],
[
5.150500908080001,
2.9723713336900004,
12.41425958212
],
[
1.31135881547,
0.7275389984499999,
12.40806821122
],
[
2.56621740265,
3.00046004885,
12.41565131763
],
[
3.8553719512,
0.73643975559,
12.44929109952
],
[
2.6025612790099997,
1.49529015713,
14.50807009333
],
[
6.47440121845,
3.7304703038900002,
14.538989905440001
],
[
3.8606002199600002,
3.6991218584100003,
14.55278025806
],
[
5.14949018001,
0.0056621939,
16.656190040050003
],
[
3.87023124136,
2.25325154131,
16.64201867999
],
[
2.58139949078,
0.0025082989800000004,
16.64320932824
],
[
6.46016106538,
2.25798238369,
16.64734749238
],
[
6.43286082395,
2.23781015645,
3.9818187953499997
],
[
5.1727580927000005,
2.9922578053500004,
6.089768916
],
[
5.14523030516,
1.48385993393,
14.51170024755
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12536002698111462658274592886125326191692785629753635016969356929686211621449530396229754133395813036246864078472205161749693795496994205911813068737106545
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.12526677306517706, 0.1282708513404455, 0.10201576257313032], [-0.008306209582405145, -0.2111637685009291, 5.399319050037393E-5], [0.06727705802605165, 0.1782037539151913, -0.10808305452278663], [-0.21320265421839557, 0.018450758746132542, 0.1432537045938683], [-0.014182211371431552, 0.1334917357514007, 0.1343880227137069], [0.217609012784088, 0.07315974468628286, -0.04460608866623749], [0.13054782131697557, 0.04378590639149372, 0.04795212381467495], [0.04926904344202217, -0.12214185288736018, -0.015376232212782679], [-0.06618279603191074, 0.10615986849924951, -0.05420607793720398], [-0.10213300492964543, -0.07554984325243275, -0.049567805762790906], [-0.017322043954243777, -0.025985122814813296, 0.21048499696321013], [-0.007750851051544155, -0.017649088422417466, -0.07610417334156992], [0.11296301050229662, -0.05115109179660664, -0.010207798329742123], [-0.07456819562704976, 0.09583482781299228, 0.10597269210551487], [0.07295405634151954, 0.02118024308114192, 0.016816050626125987], [-0.12059507653473994, 0.08076712811735459, 0.0113740512445502], [0.02849194951661637, -0.10857105012073763, -0.04180975561918004], [0.04631690147380649, 0.009309968704850192, -0.3138757861210833], [-0.270244660209024, -0.09817607539726088, 0.2038808584337215], [-0.21076010512433105, -0.1188369554078754, 0.039277732095143444], [0.14995400242453374, 0.23862470518941925, -0.07307798356923943], [0.07512972480825365, 0.07479805235232277, -0.03296412835263306], [-0.0021412156689862576, -0.08195703519181045, 0.009738828903681733], [-0.027943790077822096, 0.08118004746946697, -0.10687874926419733], [-0.03093912659843808, -0.12208785969685983, -0.10723613276322363], [0.19894176705509206, -0.15741174758479018, -0.597841401588407], [-0.15074590255187256, -0.13528482389687502, 0.43701882702657896], [0.2928297546848994, 0.0427471802504389, 0.16960598110408415]]
| null |
[]
| null | null | null | -93.594061 | null | 0.649439 | 0.212985 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:55:36 |
7427497689779938966520314864571784947734127482064009060328541789377988809505809548527779415667814004950962161509332337292437096677870905099968327909918611
|
PO_7427497689779938966520314
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12306630271356318207582735887532937052460962645526814070395410308812472907939713250298413561206360200836008677219546615675843943526474043414211628171918008
|
CO_1230663027135631820758273
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu13Zn17
|
Cu13Zn17
|
A17B13
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.43333333333333335,
0.5666666666666667
] | 2 | 30 |
[
[
7.95129189129,
0,
0
],
[
0,
7.95129189129,
0
],
[
0,
0,
7.95129189129
]
] |
[
[
7.00491174449,
2.66687215982,
0.61179211324
],
[
1.7371822556,
1.37042026044,
2.41635976802
],
[
1.2760997519600001,
6.95895801381,
6.1654518105400005
],
[
6.45091105142,
6.49096975032,
6.249051193
],
[
0.30456782235,
5.32900818549,
7.8486580121400005
],
[
5.61450976053,
3.13272784,
2.69236790768
],
[
1.8420175110700001,
3.85200109371,
5.69615118809
],
[
3.27476953034,
5.8486811665700005,
5.027102123450001
],
[
5.90738806295,
0.21463948297000002,
1.42050157172
],
[
0.56549970928,
2.88127880491,
3.54941768511
],
[
5.42959944142,
1.30493989846,
4.23083890801
],
[
4.1696501715,
6.4125615942300005,
1.4652117364500001
],
[
7.10628089061,
3.46525208326,
5.72254124508
],
[
7.68843909185,
0.55451928653,
3.53726778119
],
[
5.621008054090001,
4.9201289929000005,
7.9333686663
],
[
0.11583155353,
5.44969229211,
4.67760188203
],
[
2.1362187559900003,
2.0044695583,
7.4745774990700005
],
[
7.68452847382,
0.9108723701,
6.49334046328
],
[
0.69214764069,
7.4575485832099995,
0.54994190548
],
[
2.94669037388,
2.89473048425,
3.5346801056599997
],
[
1.76685850176,
6.98218888411,
3.47562924423
],
[
3.93888137357,
0.30622943813000003,
2.60390009682
],
[
5.4760823491,
0.6962805130599999,
6.65594068007
],
[
4.28049158592,
2.24538797109,
0.8698188184400001
],
[
5.43533042833,
6.65749116868,
3.6108921772
],
[
3.26751980544,
0.20402948412000002,
5.3892020692400004
],
[
2.01466150732,
4.2407186426,
1.77654773263
],
[
4.824379706519999,
3.97418806301,
5.25772804359
],
[
2.75545109785,
5.50125000722,
7.5681201173599995
],
[
7.41407140089,
4.965839302160001,
2.3394280157600003
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4370664246211211265834609526326779598250137203308809269690980720863835128056243428708144702382958288636891806765293861363531760762820635319437504196672904
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.05616885896710805, 0.01297790611284226, -0.16890201274413164], [-0.08825109854156833, -1.6757059208847864, -2.0871186058717783], [0.035265780930534715, 0.056725760160554764, -0.1870267554638143], [0.26029602919368366, -0.30930179155440873, -0.3084219596596836], [-0.6754635549143304, -1.7001596939728365, -0.5216508391420366], [0.3158257116294397, 0.34261353320969185, 0.2085638678231206], [-0.12016673055677032, 0.016357879838165668, 0.12886169111077814], [0.16467614570096906, -0.8693623579766874, -0.049736984426358745], [1.1744511380094813, 0.31453501726604977, -0.6398907841292364], [-1.528256174057746, 1.5680167595422212, 0.9728513633191851], [0.07312374922594927, 0.41620573764083957, 0.7317234309739962], [-0.11322372047928414, -2.09611644251345, -1.0278004904018467], [0.4251516379754587, -0.518490437724748, 0.5561596869638422], [-0.5153835152770979, -0.3125789211073505, -0.04474081453205748], [-0.06604292795747167, -0.4261898498956516, 0.29724794033041574], [-0.15918272423320243, -0.2917257224943823, -0.22782503864762066], [-0.331775814324112, -0.15688312853874842, -0.0947919879050422], [1.7655387627975843, 0.811782476964503, -0.18146494262141388], [0.1890389016964616, 1.3741123000503832, 1.1181033301824292], [2.0790119139837935, 0.47994752724127154, 1.4786030076318784], [0.06023994553083624, 0.025181909828512494, -0.6017283970835721], [-1.6113630070967833, 1.8158305915339423, 1.0099364576591514], [-2.075274556759444, 0.5696538708220403, 0.8513034355273291], [0.02268382488136186, 0.09782383410685368, -0.3646175581116109], [0.7698112559946837, -0.7193003691711529, 0.7272497094753938], [0.2703500754857152, 1.1531361690625195, 0.15981984388110684], [-0.319526044951732, 0.4041667988218419, -0.702843758927501], [-0.34860163514661424, -0.12512999031590946, -0.2452720382713082], [0.6459354503609687, -0.26596788530053245, -0.11203484184655209], [-0.24271893169193337, 0.007842896585825746, -0.674556469313924]]
| null |
[]
| null | null | null | -59.268326 | null | 2.67803 | 1.141497 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:43:13 |
6966724982169205590670905794858525831924721823662924923585985023601688446331907358535469637852790253723001139168192388213961088151529086733656973703384305
|
PO_6966724982169205590670905
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
1230872071425576963873974285010209442303460534167599310163030856568169582316778742919650068878704718590144913012762761608703922705342926608545637647864846
|
CO_1230872071425576963873974
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu21Zn7
|
Cu3Zn
|
A3B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.75,
0.25
] | 2 | 28 |
[
[
5.13187916945,
0,
0
],
[
2.5659369388399997,
4.444335368660001,
0
],
[
0,
0,
20.567808214579998
]
] |
[
[
0,
0,
3.99866249926
],
[
3.8489107000300002,
2.2221676843300004,
3.99866249926
],
[
2.56594223061,
0,
3.99866249926
],
[
5.13187916945,
2.9628884818500003,
6.0937377435
],
[
1.2829684694199999,
0.74072079752,
6.0937377435
],
[
2.56594223061,
2.9628884818500003,
6.0937377435
],
[
2.56594223061,
1.48145217858,
8.18881827951
],
[
6.41484763887,
3.7036092793699997,
8.18881827951
],
[
5.13187916945,
1.48145217858,
8.18881827951
],
[
3.8489107000300002,
3.7036092793699997,
8.18881827951
],
[
0,
0,
10.28389881552
],
[
3.8489107000300002,
2.2221676843300004,
10.28389881552
],
[
1.2829684694199999,
2.2221676843300004,
10.28389881552
],
[
2.56594223061,
2.9628884818500003,
12.37897935153
],
[
3.8489107000300002,
0.74072079752,
12.37897935153
],
[
6.41484763887,
3.7036092793699997,
14.47405988754
],
[
5.13187916945,
1.48145217858,
14.47405988754
],
[
3.8489107000300002,
3.7036092793699997,
14.47405988754
],
[
0,
0,
16.56914042355
],
[
3.8489107000300002,
2.2221676843300004,
16.56914042355
],
[
1.2829684694199999,
2.2221676843300004,
16.56914042355
],
[
1.2829684694199999,
2.2221676843300004,
3.99866249926
],
[
3.8489107000300002,
0.74072079752,
6.0937377435
],
[
2.56594223061,
0,
10.28389881552
],
[
5.13187916945,
2.9628884818500003,
12.37897935153
],
[
1.2829684694199999,
0.74072079752,
12.37897935153
],
[
2.56594223061,
1.48145217858,
14.47405988754
],
[
2.56594223061,
0,
16.56914042355
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3596811842760224487303699175929401825507062673309683881549714026015437448297505098448756220156508698577715337118634055547281016056357635602013500150223444
| 1 |
VASP
|
DFT-PBE
| null |
[[0.028311972214948456, -0.02582520012675981, -0.10814373258449181], [-0.007206805379645149, 0.03727689872145816, -0.10946013799097712], [-0.027110238060668704, -0.01602877848654434, -0.12669887816559175], [-0.09421297521453344, 0.05665891144850668, 0.13180714820778902], [0.0032380487674367113, -0.10985917337981797, 0.13015084281158232], [0.09114204822721693, 0.05184683262276859, 0.14329587070454478], [-0.06782573168570782, 0.10311208145071886, -0.05321774544061618], [0.052931838641395154, -0.11312704695724536, -0.044549010150565664], [0.0632589362111, 0.03919699941982384, 0.006670987241536676], [-0.05481183011253198, -0.03437103663081423, -0.060376728280103854], [-0.05538210104838831, -0.02638004443675889, -0.1898930225480913], [-0.0513099860429363, -0.036421749428104624, -0.16518779545856782], [0.05170593610660571, 0.02847703711162103, -0.15291282926395425], [-0.00469483646922299, 0.06809209809217634, -0.02329420504444704], [0.11613678166199479, -0.010281846133856923, 0.03642483475327607], [0.14386768430298685, -0.005859032500583434, 0.02343510156060992], [-0.042514752420856346, -0.03514391058626244, 0.13058587366075677], [-0.14128372447189752, -0.06228500189864565, 0.04251115287482299], [1.2855521547708078E-5, 3.152173883498021E-4, 0.08640298876386981], [0.029781101217420534, 0.012311990096670982, 0.12689788163915028], [-0.03058997063320233, 0.012497109606957978, 0.10407316024162552], [0.0092179231705686, 0.0050599332811779, -0.5496475939686352], [-7.831583726863762E-4, 7.800730475149263E-4, 0.08548510452536345], [0.14645267257579997, 0.08303689900181793, -0.4648155499378953], [0.0038489431513837992, -0.16864798763834893, 0.18926670153828698], [-0.3021849748255976, -9.729058707305474E-4, 0.013128058604519491], [0.1358710356794505, 0.2757499087566145, 0.031373129005888706], [0.0041317646254333765, -0.1292087901925663, 0.7666894211420383]]
| null |
[]
| null | null | null | -83.950376 | null | 0.777512 | 0.199709 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:42:23 |
9520008675660785548323633992642193170115690057006603578175028857643083629106172444545278252069346316398375481313376822644526051233805618184020663217262773
|
PO_9520008675660785548323633
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12315291032128803667828466177567505710550324952558396494751238064328358370590645366388009066804666173366161243683876143223748247170057424428425775010222453
|
CO_1231529103212880366782846
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu22Zn10
|
Cu11Zn5
|
A11B5
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6875,
0.3125
] | 2 | 32 |
[
[
7.37754760435,
0,
0
],
[
0,
7.37754760435,
0
],
[
0,
0,
19.11221691599
]
] |
[
[
1.85208774938,
7.15602882038,
8.597538719
],
[
7.373240103570001,
1.8380698506500002,
8.56338034365
],
[
0.0863087687,
0.13404053410000002,
10.51948841592
],
[
0.12489106377,
1.7594394402200002,
12.53820871083
],
[
1.83673103284,
1.8802875917100002,
10.49499810436
],
[
7.22717137626,
3.6967088112899997,
6.49782788424
],
[
1.47865812402,
3.4245213295699997,
8.67405242143
],
[
0.0573098691,
5.584801763750001,
8.732478854
],
[
7.32460873727,
3.7943313842500004,
10.56826795178
],
[
0.19111227355000002,
5.65167915301,
12.22302030609
],
[
1.8860397457,
5.6241989914,
10.42322053608
],
[
3.6795687682600002,
0.0883196413,
7.01547940918
],
[
5.42614920738,
7.37137210876,
8.82796884365
],
[
3.66459835093,
1.88219792068,
8.92553849891
],
[
3.62627006082,
7.327598587320001,
10.437619442250002
],
[
5.56579901768,
1.85573907068,
10.69422795309
],
[
3.79454834682,
3.62770942226,
7.15089051171
],
[
5.75931904658,
3.7331585230499997,
8.70594062745
],
[
3.78972225258,
5.679630282150001,
8.56949762977
],
[
3.62722787119,
3.7966915136700004,
10.524092255820001
],
[
3.7496318030599998,
5.56163968646,
12.23282066413
],
[
5.642677852239999,
5.48612083679,
10.57177110352
],
[
7.235648791800001,
7.35023148761,
6.70011108426
],
[
1.92517767662,
1.69399082886,
6.750991452809999
],
[
1.93307828923,
0.06077068668,
12.614389031750001
],
[
1.60905792036,
5.20624970503,
6.68288108114
],
[
1.6573294463,
3.69815875627,
12.33238002491
],
[
5.37542230016,
1.74621001522,
6.6481511946300005
],
[
5.48053801944,
7.28450770421,
12.16544055672
],
[
3.7205376516,
1.9250400906,
12.228920629640001
],
[
5.6242519091,
5.71935030777,
6.930387747579999
],
[
5.74505243466,
3.75934749278,
12.548612330650002
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4638045823784996105101011225113271504390588606422713358592912165877154350175077900390361703349324332878097527169195355484262029672958136624637981307863873
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.2768390285421363, 1.1364162777375704, -0.27359789444952815], [-1.3377070056898597, -1.5550162277114552, 0.10908681364523166], [-0.09880393906965095, -0.1939147439090763, -0.20608583748958442], [-0.43167350116704195, -0.04263199477737144, -0.589444689134306], [-0.33744869887268464, -0.2448910006126341, 0.3779245655760745], [-0.5524876357889549, -0.6862436810633765, 0.7576566174817567], [1.8375445958697452, 1.9605997050078545, -0.4712037157053824], [-0.3917725333872656, -0.11841478008024865, 0.09374606267192068], [0.40348494195895157, -0.7949746538721675, -0.04710777315942149], [-0.37974490742722994, 0.3073518660460524, 0.2929495681457241], [-0.01637896289350391, -0.6453816344926935, 0.40026283403823393], [0.04025578017449308, -0.21352301381536448, -0.45802989144415307], [1.0594595262069564, 0.7151655192205482, 0.011308745195087844], [0.2986846734185876, 0.08298701957821283, -0.623879489151997], [-0.11589972584465506, 0.2072891143064499, 0.48010847837104886], [0.45733363639712926, 0.4544437151532044, -0.7305674624764262], [-0.3618176255185201, 0.16646974806730527, -0.13904480683914866], [-0.654325477943865, -0.22348604301483826, -0.23860465057580485], [-0.5137637195620867, -1.502627920521097, 0.5401309084772978], [0.25250404047318686, -0.01363713725780873, -0.4227296577158705], [-0.44723382444838783, -0.3072186828428181, 0.1813908948172991], [-0.5379367280595351, 0.06378395571110841, -0.3963789238682404], [1.1248421945777378, 0.754710646163884, 0.11679498436523744], [-0.2576966427367371, 0.6334846206315825, 0.1651368875932389], [0.08055681178483409, -0.25175276379393874, -0.42541749016106534], [0.9968125128215274, 0.4901866930435901, 0.407660929578509], [0.6796827370862881, 0.1309149750123781, 0.16915603784991434], [0.30047467623889046, 0.5796215280092714, 0.3486669411960766], [0.4646108900348558, 0.2834066573904294, 0.7183937977916086], [-0.2560300529232922, 0.12833872849421737, 0.447518702805885], [-0.8580083613457516, -1.3376190739224734, -0.3401267611215032], [-0.170678131601163, 0.03616412477628855, -0.2556757547494374]]
| null |
[]
| null | null | null | -85.088452 | null | 2.728105 | 0.890854 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:49:22 |
2143754143067798741157041352823923248112573745110994936434836332790609941813541606452130964297410793545048850002392409875572405653824821409997149328022124
|
PO_2143754143067798741157041
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12322088483679011625536517826638610240265310535661261750486843756547202376667895490552067431231469287800681280390699278985370927547675358277313489340047286
|
CO_1232208848367901162553651
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu38Zn2
|
Cu19Zn
|
A19B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.95,
0.05
] | 2 | 40 |
[
[
3.63000075867,
0,
0
],
[
0,
3.63000075867,
0
],
[
0,
0,
42.48500190385
]
] |
[
[
1.81499773345,
0,
6.21256973062
],
[
0,
1.81499773345,
6.21256973062
],
[
0,
0,
7.94474068003
],
[
1.81499773345,
0,
9.65723153681
],
[
0,
1.81499773345,
9.65723153681
],
[
1.81499773345,
1.81499773345,
7.94474068003
],
[
0,
0,
11.36554189529
],
[
1.81499773345,
0,
13.07500056786
],
[
0,
1.81499773345,
13.07500056786
],
[
1.81499773345,
1.81499773345,
11.36554189529
],
[
0,
0,
14.889998301310001
],
[
1.81499773345,
0,
16.70500132653
],
[
0,
1.81499773345,
16.70500132653
],
[
1.81499773345,
1.81499773345,
14.889998301310001
],
[
0,
0,
18.51999905998
],
[
1.81499773345,
0,
20.3350020852
],
[
0,
1.81499773345,
20.3350020852
],
[
1.81499773345,
1.81499773345,
18.51999905998
],
[
0,
0,
22.14999981865
],
[
1.81499773345,
0,
23.9649975521
],
[
0,
1.81499773345,
23.9649975521
],
[
1.81499773345,
1.81499773345,
22.14999981865
],
[
0,
0,
25.78000057732
],
[
1.81499773345,
0,
27.594998310770002
],
[
0,
1.81499773345,
27.594998310770002
],
[
1.81499773345,
1.81499773345,
25.78000057732
],
[
0,
0,
29.41000133599
],
[
1.81499773345,
0,
31.224999069440003
],
[
0,
1.81499773345,
31.224999069440003
],
[
1.81499773345,
1.81499773345,
29.41000133599
],
[
0,
0,
33.040002094660004
],
[
1.81499773345,
0,
34.854999828109996
],
[
0,
1.81499773345,
34.854999828109996
],
[
1.81499773345,
1.81499773345,
33.040002094660004
],
[
0,
0,
36.669997561559995
],
[
1.81499773345,
0,
38.485000586780004
],
[
0,
1.81499773345,
38.485000586780004
],
[
1.81499773345,
1.81499773345,
36.669997561559995
],
[
0,
0,
4.35777788677
],
[
1.81499773345,
1.81499773345,
4.35777788677
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1734506564172700190081419388850606170062201949050356596197631725318151024375108707164142422227732502953359740021873129885320957556948915844781189170439489
| 1 |
VASP
|
DFT-PBE
| null |
[[0.0, -0.0, -0.168109084175069], [0.0, -0.0, -0.168109084175069], [-0.0, -0.0, -0.079755141461119], [0.0, 0.0, -0.022343924891640457], [0.0, 0.0, -0.022343924891640457], [-0.0, 0.0, -0.079755141461119], [-0.0, -0.0, 0.014109192009040572], [0.0, -0.0, 0.4559339272110147], [0.0, -0.0, 0.4559339272110147], [-0.0, -0.0, 0.014109192009040572], [0.0, 0.0, 0.014884122847936415], [-0.0, 0.0, -0.002998936066649341], [-0.0, -0.0, -0.002998936066649341], [0.0, 0.0, 0.014884122847936415], [-0.0, -0.0, 0.007700971627939048], [-0.0, 0.0, -0.002786048629819295], [0.0, -0.0, -0.002786048629819295], [-0.0, -0.0, 0.007700971627939048], [0.0, 0.0, -0.006936839427143279], [0.0, -0.0, 0.009002978850290923], [0.0, -0.0, 0.009002978850290923], [0.0, 0.0, -0.006936839427143279], [-0.0, 0.0, -0.0013739981430190395], [0.0, -0.0, -0.0020219164290235267], [0.0, -0.0, -0.0020219164290235267], [-0.0, 0.0, -0.0013739981430190395], [-0.0, -0.0, 0.00491903676501502], [0.0, 0.0, -0.007764220793953771], [0.0, 0.0, -0.007764220793953771], [-0.0, -0.0, 0.00491903676501502], [0.0, -0.0, -0.007285995392379031], [-0.0, 0.0, -0.0014860982909150541], [-0.0, -0.0, -0.0014860982909150541], [-0.0, -0.0, -0.007285995392379031], [-0.0, -0.0, 0.21096579346909441], [0.0, 0.0, -0.17675982173495272], [-0.0, 0.0, -0.17675982173495272], [0.0, -0.0, 0.21096579346909441], [0.0, 0.0, -0.23789502578637134], [0.0, 0.0, -0.23789502578637134]]
| null |
[]
| null | null | null | -141.942935 | null | 0.455934 | 0.071752 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:34:37 |
13390524426751123873711343279736071458201486499816742219629611711933977063803897286285239373880954044135537274860800310914271188768491005088369081421672672
|
PO_1339052442675112387371134
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
1234056043135790896978643784052118032788008500090928354247425298539770543367939607984626488868906969520608139753187761909598215247490181452108313340361043
|
CO_1234056043135790896978643
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu15Zn13
|
Cu15Zn13
|
A15B13
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.5357142857142857,
0.4642857142857143
] | 2 | 28 |
[
[
7.56960710473,
0,
0
],
[
0,
7.56960710473,
0
],
[
0,
0,
7.56960710473
]
] |
[
[
6.154227966370001,
2.25811996971,
5.109061057210001
],
[
4.323159127429999,
0.6214125510999999,
0.9387494144599999
],
[
0.98713206757,
3.19801769826,
5.92542770688
],
[
2.95359084196,
6.50870776336,
1.6533923694200001
],
[
3.54735918658,
6.70541872957,
6.68537879658
],
[
6.248712519720001,
2.43284892334,
2.2867378618700003
],
[
0.47218992887000005,
0.47227988896000006,
5.83757903311
],
[
4.7215288648,
4.8885900437,
0.7004715949000001
],
[
3.45093255364,
3.5074380737,
2.64138170373
],
[
4.02676179796,
1.14030764199,
3.2761983082399997
],
[
2.6777626224800004,
1.4845214051800002,
6.04936096028
],
[
1.97033235003,
0.18406892768,
3.85824009054
],
[
6.34349870396,
6.89339827528,
1.33343078814
],
[
7.16449036061,
4.5557377107,
1.3564394041
],
[
5.99786145464,
4.1948495802400005,
3.53737890836
],
[
0.66387900535,
2.35495936071,
3.58051212563
],
[
6.43144262959,
4.622498681020001,
6.5003891009200006
],
[
0.97244740582,
6.851677960600001,
0.21624818105000002
],
[
6.3758790445899995,
0.22699047415,
3.8549486096
],
[
2.1748010510599998,
1.5450010445100002,
1.59028801217
],
[
1.5671312266500002,
5.6539387388,
5.181992231350001
],
[
3.32688817307,
3.66237051576,
5.256918402779999
],
[
4.69901767522,
2.70858189096,
7.112969687890001
],
[
2.39482755589,
4.44246208208,
0.42435761984
],
[
4.18311772615,
6.17202948065,
4.23470190011
],
[
0.8310724785,
6.001052391950001,
2.7244677845000003
],
[
5.91970201174,
0.17289800121,
6.4558006469
],
[
0.24270173928,
2.17204933066,
0.33438165452999996
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7302605699087517399594473806999044928097816493775845799687584822158043465763035964961733173816799764119277504617006079530729045176726493658039897551674186
| 1 |
VASP
|
DFT-PBE
| null |
[[0.001376055026466673, 0.7441516349854584, -0.048167068134952626], [1.018196387363985, 0.7657895346336987, -0.6515507421730076], [-0.33117880390343646, 0.8143355835438779, -0.3562799810566294], [0.22721465848453548, -0.4354885057415398, 0.7830673555938185], [-0.22096584657062554, -0.2680545935581564, 0.006737835953584758], [-0.9891732476970172, -1.9132965279209078, -1.3174739574363528], [0.9207803304006246, 0.7062556143462626, -1.1036151573981623], [0.41255991172990963, 0.46196470947947554, 0.5720953914743812], [0.44548393085531385, 0.38177196606487257, -0.04605310617164752], [0.8097055389032554, 0.3377140368374293, 0.4021387117424755], [0.5239756316587241, -0.7185115543689856, 0.31273781535368017], [0.00916290153834441, -0.06213690629041605, 0.3301935567320201], [-0.2828975787371402, -0.028107826532770854, 0.31330602940608887], [0.022154177393596288, -0.5452808304093097, -0.5710144992226498], [-0.4852589145239226, 1.8177697184041988, 1.2066012547377136], [0.49132672069444083, 0.30239580537898, 0.1647769329899031], [0.2458860179804267, 0.037739183276313745, -0.5650207408562464], [0.14086206336513268, -0.325319771402853, 0.013547148606974773], [0.1570559067483496, -0.6872654379159883, -0.6611856984625838], [0.32167497393364686, -0.11345769097145242, 0.24445082755484057], [-0.15972265613820616, -0.06111103567090894, 0.3944896764215892], [0.5334316390883562, 0.6648598065209188, -0.777998680557988], [0.1137898776482452, -0.39922976432666013, 0.6887325100350127], [-0.7765604048072304, -0.5431025908382661, -0.363427651037155], [-0.008990123328743214, -0.15960387111910534, -0.27163357075703837], [-0.5541454838477473, -0.11542767109342321, 0.4032309168531688], [-1.6660287984845334, -0.4956106946949991, 0.8881303909946174], [-0.9197112652287172, -0.163739749511434, 0.009185013035406468]]
| null |
[]
| null | null | null | -64.602952 | null | 2.524857 | 0.925165 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:45:49 |
7095230531652096017504255405772688763816561493107651595644479671950422175544525085540808327963295782926786257583660318805789804004049210624502854276735912
|
PO_7095230531652096017504255
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
1235066805974893561354469060706076978695466352964726436992424146260604173107951825195124496788859408597201434363489889413615639202123605315754929521916247
|
CO_1235066805974893561354469
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu38Zn18
|
Cu19Zn9
|
A19B9
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6785714285714286,
0.32142857142857145
] | 2 | 56 |
[
[
15.87457973574,
0,
0
],
[
3.3420173435000002,
3.91886260766,
0
],
[
0,
0,
18.48622169207
]
] |
[
[
15.82829791532,
0.22150820043000002,
4.15761139475
],
[
8.51976028354,
1.37491826494,
5.299331939330001
],
[
5.926861776550001,
1.79945051319,
5.45485176786
],
[
3.45328739129,
2.12262949063,
5.80389162529
],
[
14.953600084940001,
0.90250078996,
6.4155091101199995
],
[
14.20134852059,
3.17917899706,
6.73665075611
],
[
11.6573988861,
3.64980785378,
7.20027860112
],
[
10.10582017148,
1.4403298339100001,
7.2157623201400005
],
[
7.381251843349999,
2.12696874203,
7.5091803831
],
[
9.21766007822,
3.8780577691900002,
7.57979905375
],
[
4.9570126298,
2.5849291013699998,
7.77431922718
],
[
18.42673161373,
3.0615376581900002,
8.103678991979999
],
[
0.91008918814,
0.90793014598,
8.32067860437
],
[
14.16545973645,
1.3770085140900001,
8.67886793213
],
[
15.86719242482,
3.25504181178,
8.61093748064
],
[
13.21687821333,
3.79731065076,
9.10855965613
],
[
11.66180163874,
1.8172996534,
9.18442776262
],
[
9.16870062218,
2.3048621741199997,
9.41996973709
],
[
7.5440002297,
0.37855205872000003,
9.40402034231
],
[
4.96311933238,
0.88673131536,
9.76873971425
],
[
6.786197598619999,
2.7266003678099997,
9.81103154009
],
[
2.41187763883,
1.24149157616,
10.25506925256
],
[
17.583117640330002,
3.5896192618000002,
10.66753097344
],
[
11.66950116409,
0.061638536960000004,
11.038812140180001
],
[
13.36023226263,
2.00028906,
11.19374987401
],
[
9.09438829607,
0.52171031253,
11.47855822718
],
[
6.691152117650001,
0.9352674298000001,
11.70987736919
],
[
8.28535074785,
2.98944787548,
11.8683288383
],
[
5.888427651040001,
3.5352516168199997,
12.21731048626
],
[
4.2057612099799995,
1.4764514559300002,
12.19921792463
],
[
17.49315225856,
1.90158167419,
12.65616226413
],
[
3.42662216226,
3.85087923847,
12.45953067447
],
[
15.046761695790002,
2.2969774368199998,
13.05682862968
],
[
12.29948109082,
2.7104287186900002,
13.364031753490002
],
[
10.68252784962,
0.58776218567,
13.41620860569
],
[
7.547270543560001,
3.7565481464499997,
14.260129501749999
],
[
5.83319744755,
1.9172082710000002,
14.40678032376
],
[
3.39465987146,
2.4416279697700003,
14.38218946857
],
[
1.72250817739,
1.97084035995,
3.9938787391800004
],
[
15.11543828685,
2.62016170603,
3.7606492682000003
],
[
13.27145752911,
0.85735140832,
3.64327251783
],
[
10.9335376678,
0.9492906203,
4.67970800649
],
[
12.521111001960001,
3.10533763848,
4.18112802063
],
[
10.12780747583,
3.3573581847300003,
5.13533998703
],
[
7.63084875894,
3.66068244113,
4.902147558439999
],
[
1.8816211177500002,
0.25129028199000003,
5.624579998840001
],
[
16.73610105882,
2.68792811265,
6.21613109183
],
[
12.55189851982,
1.24337015451,
6.77322217858
],
[
3.3197019494099997,
0.59693811485,
7.942311757600001
],
[
4.10956212315,
3.2000973638700003,
10.21667746121
],
[
15.84289790875,
1.67078112564,
10.670827746150001
],
[
10.76730200502,
2.32835763292,
11.454771721030001
],
[
13.472888754160001,
0.24697219767,
13.45260010798
],
[
8.34507895584,
1.30262739497,
13.98251795578
],
[
10.10471948332,
3.20330946826,
14.11378031063
],
[
1.57782060205,
0.41921931117,
14.7292713711
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12096640321325707510933588501232387844261749831467114330015859691949531295721997322202967074544974936391207089818849850191692033348573526576440894280968733
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.7307155580846558, -0.25115163960636794, -0.2025896498494697], [-0.32739156725548163, -0.08321173409486676, -0.20099607939841582], [0.07103806941004913, -0.38117958363195414, 0.10069472917888783], [0.23679665002533518, 0.5541444554060235, -0.14207613882009826], [0.524620464619557, -0.4362176709237258, -0.5493097508623614], [0.007816157101006513, -0.2746247935107591, -0.23163592945522327], [0.06352273151325898, -0.5104156275302016, -0.3279299564978997], [-0.2075318265532706, 1.1652424708144271, -0.0398310337425568], [0.44943468973735545, -0.4167209869444718, -0.3472528338258288], [-0.296152649894551, 0.523235667838438, -0.5524655242918928], [0.38305751821964334, -0.5473186876850523, 0.004910809231224486], [-0.41988087414089836, -0.7213994187294628, 0.41449389639154677], [-0.417807535625684, 0.8287954741807398, -0.4767495877010636], [-0.10986071604240369, 0.26675104367321884, 0.6692805632707447], [0.04601813915303775, 0.37985083692478305, 0.44768171081910996], [0.9742952954994236, -0.38333365482248816, 0.36507161513267594], [0.16929590592435342, -0.17372283332452218, -0.18750909463228432], [0.10665506318926722, -0.032124919905998674, 0.450177738882813], [-0.5753226416037178, -0.15321467690989443, 0.5360294828827171], [0.41832484181276375, -0.3244029156060705, 0.3996879351146204], [-0.6730204915994039, 0.2841857019962205, 0.40683251976997464], [0.5596023956343184, -0.02179782233629382, 0.2102196589984654], [-0.7356443650460471, 0.14246591823342475, -0.3231317616354331], [0.0470650928278831, -0.07716192565451534, 0.03824003439581245], [-0.1155248588363239, 0.10742176649437253, -0.30468768776050537], [-0.046251081203482224, -0.21572902131295119, -0.2857489334164218], [-0.40717653352659133, 0.3468738530506023, 0.35849164498369707], [0.15045382510230865, -0.07125095684687917, -0.12786513108039982], [0.06117377061606176, -0.6868915993493809, -0.016497233691742823], [0.24173471296224083, -0.04200310266325757, -0.07198372157509852], [0.3211895494400054, 0.31907661591842407, 0.10687309283471635], [-0.527475418844872, 0.32849199989996547, 0.6617945359630834], [-0.14604489543230667, -0.13653695169562177, 0.10986688669274661], [0.766494531435375, -0.3576478085493055, 0.1739100097182568], [0.5140126024592503, 0.47969093103117927, 0.017029966504679847], [0.027776154076839987, 0.3240028517755058, -0.21011270105918847], [0.022860202636996414, -0.31938360577298336, -0.5678756950815614], [-0.29143055971964693, -0.7026226439568803, 0.28116773975768056], [0.2569808472969607, 0.9659911428004663, -1.0988272469529339], [-0.06102001857835117, -0.10784291338027545, 0.06907580260100696], [0.5714577576056148, -0.8788255644983863, 0.11617174868060455], [-0.062365734573965256, 0.2095758544793562, -0.14279399114332228], [-0.1930858198796801, 0.25691759813094595, 0.32430675630489364], [0.08609702735103436, 0.09973416460884309, -0.04398079609815697], [0.003246790522089152, 0.32059459590277745, 0.3366305734813885], [-0.3402326906190563, -1.014819498963833, 0.9165174394554045], [-0.1369401008513579, 0.2982599269866513, 0.5158278021017867], [-0.15308097948579827, 0.08268105816537738, -0.08389770472465247], [0.30888784376057254, 6.150081508423546E-4, -0.37940089367061325], [0.6056097361492561, -0.6183567570951015, -0.23680590600084953], [-0.1306558076979763, 0.3278096288162131, -0.21713695803285615], [-0.06920281515389831, 0.7178343254938524, -0.07547476700659414], [-0.22393598626900804, 0.28482693541102017, -0.26687291401749114], [-0.3019798007016961, 0.0794568933612122, -0.02638878619141133], [-0.7553523937995456, 0.1990667227245358, 0.07823973258107518], [0.45956689760039704, 0.046314844590358846, -0.3713975601758721]]
| null |
[]
| null | null | null | -154.085883 | null | 1.485463 | 0.621806 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:11:48 |
1327133115008839458513596110743487238995323705479820890605204110099865816303185168734106313672467113478317777789505751424810657050552789117780258154217617
|
PO_1327133115008839458513596
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
12356439225121885304540514325256608563788242929605389038385099856911723346684661116030563074586959478632499098131233627792452974479734198930425144921495814
|
CO_1235643922512188530454051
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu14Zn14
|
CuZn
|
AB
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.5,
0.5
] | 2 | 28 |
[
[
7.51167280677,
0,
0
],
[
0,
7.51167280677,
0
],
[
0,
0,
7.51167280677
]
] |
[
[
1.97033235003,
0.09602975019,
1.45182885012
],
[
7.25667828578,
0.33529183897000003,
2.83329832632
],
[
1.7020078604100002,
6.08181009392,
3.72700948631
],
[
3.91206797498,
7.28250212338,
5.20657779477
],
[
6.39470187048,
3.83600936477,
0.20665949380999998
],
[
0.45819848899000004,
4.976920268540001,
5.62225162004
],
[
1.3411303134900001,
4.0857597416900004,
0.36207877871
],
[
3.68226227919,
4.903761548289999,
4.04424051427
],
[
7.293482546130001,
0.09781836845,
0.17805218519
],
[
3.82281169039,
7.474720376860001,
2.82231790357
],
[
4.23070132199,
2.0895718034399997,
4.16640102472
],
[
6.58648090705,
2.06613984588,
4.239882542939999
],
[
1.99782838695,
1.58777971319,
4.09285071349
],
[
1.4317412912,
3.67621907785,
3.54386132661
],
[
0.5575779295900001,
0.03394141278,
5.35603854665
],
[
2.72292258766,
3.11786854984,
5.99830067155
],
[
5.57793833806,
4.1719785502999995,
2.42408046045
],
[
0.24522062179999998,
2.3025708377100003,
1.59451084463
],
[
0.60479110153,
2.2400591587000003,
6.44365074298
],
[
5.45033788805,
1.41273854513,
6.422192615629999
],
[
7.45079099292,
5.77670251103,
1.70122997022
],
[
5.39934110056,
4.04642072351,
5.47743175045
],
[
4.15162111111,
7.31899946107,
0.30567909405
],
[
5.250642363560001,
1.61935041301,
1.6055177262300002
],
[
2.99082902745,
2.63531204354,
1.1731589501500002
],
[
5.943970068960001,
6.1854388258299995,
4.214640800040001
],
[
3.2374413847600003,
5.1091086831400006,
1.6745806165
],
[
2.63272965978,
5.91986076484,
6.757050529460001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2083652520686708901583078917133667151021091120910760309413220556105953859839253484627996482408809878218596946177038228137524697010761433770488337327742556
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.993870141049688, -0.021351992849019303, -0.09785468735856817], [0.3005548946933482, -0.4755067158778312, 0.023455156174224345], [-0.4317809733271808, 1.0382844253344337, -0.22995802678281638], [-0.30270999432560597, 0.2125547359323911, 0.21100898802149468], [0.022408202499379, 0.08244194546459, -0.4592275118315376], [-0.33838663772480543, -0.2060786383975177, 0.18698664623658545], [-0.11693690932312414, 0.7255116429621437, -0.12625407712004105], [0.28848098885574075, -0.24324497963366556, 0.44805863471088875], [-0.24330308659106117, 0.4326906300318966, 0.046334899203973275], [0.5089516407363486, -0.27443864555874825, 0.4154878853176156], [0.3997666109064924, 0.5195805859519936, -0.12039710150290524], [0.8351676991015078, 0.6011807518656397, -0.014501028305814715], [-0.7114477023889509, -1.7264656906054805, -0.2336388197123562], [-0.338343957393267, 0.9685241947662266, -0.48691162037409597], [-0.2882619307685678, -0.5082245324376102, -0.07526805022010698], [1.1688970384800095, 0.689443677487032, -0.6682865743446759], [-0.2734647112462939, -0.3892765053235626, 0.6937405070091379], [0.38468194192241173, -8.551492933535414E-4, 0.5691483917147846], [-1.1322654869402462, -0.18388692288100209, -0.11639286365122513], [0.11750975136329, 0.3396619054623381, -0.17453684494892305], [0.2680206549812705, -0.9348555838327792, 0.054015816218297895], [0.3209555789478371, -0.33707177498090585, 0.16933601515158228], [0.748624328042337, 0.303595996870674, 0.015532041133940902], [0.5908228010442204, 0.15361165541528768, 0.32835367448811215], [0.2687688463353471, -0.7666976486758289, 0.5272887566719994], [0.2876968020413306, 0.13000480408680035, -0.12176698587902901], [-0.3367370171998035, 0.5702513954635778, -0.028104226986737493], [-1.0037992316722757, -0.6993845951894436, -0.7356525925798376]]
| null |
[]
| null | null | null | -63.156897 | null | 1.881868 | 0.815936 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:56:50 |
13040573795964588573744363561790659012404506125461290182076994288081802180885818580632232134914527521747459196889404413625098965604128331836424013454265346
|
PO_1304057379596458857374436
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
12382717935930433077730161314491963088832534140505333792638630406857073606860867336853092472716545396781626644806100620468618615026605042105228153618967454
|
CO_1238271793593043307773016
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu198Zn29
|
Cu198Zn29
|
A198B29
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8722466960352423,
0.1277533039647577
] | 2 | 227 |
[
[
28.13449955404,
0,
0
],
[
0,
28.92298386758,
0
],
[
0,
0,
19.67286407218
]
] |
[
[
17.077097425850003,
15.42029186478,
15.5924119758
],
[
8.40381231107,
13.82134122512,
14.863211361569999
],
[
11.695070996730001,
14.944302445049999,
14.856818903410002
],
[
9.17390243209,
15.830758588370001,
13.974500924230002
],
[
14.82324791453,
16.32549145744,
14.872159744640001
],
[
12.68545221108,
17.35582024352,
14.19343203267
],
[
7.7971902571200005,
19.13994049902,
12.78582121267
],
[
11.088829950220001,
20.4915326418,
12.489619678690001
],
[
16.55965757171,
20.85553233302,
13.339541441929999
],
[
14.50718107597,
21.81871914134,
12.6060015763
],
[
6.4966001936,
21.96985738431,
11.045749650649999
],
[
12.607520314290001,
24.92432136832,
10.76084075385
],
[
12.12833995725,
8.29700851716,
13.667837560959999
],
[
15.72091202671,
9.83912025525,
14.112351532729999
],
[
8.998067498529998,
11.559072507729999,
14.03138745173
],
[
7.5896787883400005,
10.09437936474,
12.20600197377
],
[
12.316568216150001,
12.73361790162,
13.92780105398
],
[
13.28725875433,
10.43169795162,
12.77264999714
],
[
11.073557902,
11.39148215183,
12.19084105272
],
[
14.51126103064,
12.0351783464,
14.56708920414
],
[
15.89855145384,
14.11109209147,
13.9608005317
],
[
16.680759728159998,
11.81214082444,
13.28542780191
],
[
14.26087034955,
12.877749841109999,
12.2079017192
],
[
18.98896100915,
15.80138926487,
13.99132875283
],
[
20.05854943686,
13.4926376398,
13.090071528820001
],
[
17.76111161605,
14.319048068930002,
12.22679862987
],
[
20.92055231101,
15.73878762577,
12.29696750007
],
[
5.28990200519,
10.952180573509999,
11.36785969055
],
[
7.70104937976,
14.48066930827,
12.694120130340002
],
[
8.6512501845,
12.36618914344,
11.54788041418
],
[
6.317457903789999,
13.27061084591,
10.89662757205
],
[
10.19637823149,
13.713849501110001,
13.12635190394
],
[
11.183859555880002,
16.14150190631,
12.519708682909998
],
[
11.962358299429999,
13.85863762008,
11.364769296870001
],
[
9.45577914468,
14.74351152417,
10.78136223791
],
[
13.31617827738,
15.184469426500002,
13.00700132336
],
[
14.41643251224,
17.211407840219998,
12.3268077911
],
[
15.278520054709999,
15.031658984209999,
11.39226004202
],
[
13.061760559320001,
16.03303120485,
10.62514918751
],
[
16.520117466269998,
16.3321485041,
13.05293917873
],
[
17.67796203404,
18.71319099914,
12.60075214046
],
[
18.58952233424,
16.51270898827,
11.488242166280001
],
[
16.339551690329998,
17.330499124070002,
10.70053045116
],
[
21.94955815459,
18.12048100852,
11.47211814309
],
[
19.590391836730003,
18.77820039359,
10.759009801429999
],
[
5.47807205462,
15.35128189221,
11.91702899761
],
[
6.33339142326,
17.64015762916,
11.11327792762
],
[
7.12280179655,
15.47688205316,
9.866547499160001
],
[
4.8381594755999995,
16.208802637170002,
9.58045853765
],
[
8.59376039522,
16.82410848569,
11.67194067006
],
[
9.73100939415,
19.148211535530002,
11.16958236042
],
[
10.5685113732,
16.75894033814,
10.1809421384
],
[
8.45121069496,
17.644618591270003,
9.431119496480001
],
[
12.14589805011,
18.24793858074,
11.72696978629
],
[
13.0893518481,
20.43329142118,
10.8985590681
],
[
13.9297378418,
18.272852233900004,
9.88750820013
],
[
11.69355225874,
18.893471019499998,
9.407862167329998
],
[
15.3669825738,
19.525340108119998,
11.84542076597
],
[
16.48950986859,
21.87930990784,
11.03546244977
],
[
17.28087819678,
19.51077186531,
9.95028975941
],
[
15.116348471290001,
20.50631784718,
9.44592057717
],
[
18.36615143077,
21.839748635320003,
9.39750088167
],
[
3.99866249926,
18.553077914250004,
10.10639168264
],
[
5.94281117133,
18.36846922603,
8.51941102672
],
[
7.518287519269999,
19.87666071842,
10.15577977205
],
[
8.41562883348,
22.26660926237,
9.53263152039
],
[
9.49266807335,
19.8254575519,
8.6886100807
],
[
7.13723774511,
20.60400921315,
7.73661007416
],
[
10.76729142148,
21.266628777239998,
10.19137221707
],
[
11.555209515629999,
23.36488966702,
9.2950998404
],
[
12.610097406280001,
21.085719036249998,
8.53153976356
],
[
10.29375738303,
22.146512542219998,
7.67201872954
],
[
13.96700777791,
22.75460041646,
9.91328970357
],
[
15.93583197349,
22.56885928946,
8.47913007348
],
[
17.27003006828,
24.14556861981,
9.94952245276
],
[
10.544259191290001,
6.92153990814,
12.30216930998
],
[
11.75273012265,
4.5661889564500004,
11.11978151295
],
[
9.377910749129999,
5.56107875884,
10.39186150706
],
[
14.51112873639,
8.31984250471,
12.26586247601
],
[
15.250431339550001,
6.19219112435,
11.11907770754
],
[
12.77828044042,
7.01776016205,
10.39233776636
],
[
16.62754039727,
7.41455824373,
13.0947494535
],
[
17.47447231046,
9.70075105329,
12.184009377650002
],
[
18.55699911582,
7.74218759974,
11.141710607830001
],
[
16.14617983099,
8.47210789469,
10.49018259366
],
[
19.92660973545,
9.11788904664,
12.64383244003
],
[
21.99717879282,
9.29269208505,
11.209588141620001
],
[
19.74394841859,
10.06926991609,
10.39027926783
],
[
23.008589501150002,
11.458232538610002,
10.68444876213
],
[
6.23999168276,
8.45052805663,
10.402910722820002
],
[
7.07435035043,
6.34684839437,
9.59830767786
],
[
8.27878895305,
7.77760012458,
11.25521907433
],
[
9.61352151661,
9.959777903019999,
10.59737797855
],
[
10.415711514449999,
7.72108931275,
9.89782185986
],
[
8.17175232126,
8.68236050033,
8.95778125352
],
[
11.83682163972,
9.16339826864,
11.18710870266
],
[
12.77985738788,
11.456697925310001,
10.437079681710001
],
[
13.87525906965,
9.444449465109999,
9.59782083502
],
[
11.38804250133,
10.0806101792,
8.8767325042
],
[
15.13819818962,
10.59340915105,
11.30940150736
],
[
16.249189425810002,
12.84163880263,
10.57291941761
],
[
17.25832996481,
10.66946776126,
9.66824900195
],
[
14.899788075810001,
11.56995767862,
8.76410247152
],
[
18.40819983519,
12.07294041712,
11.398028071319999
],
[
19.60503945609,
14.336622037100001,
10.64993054642
],
[
18.42910232669,
12.89774214817,
8.923919217289999
],
[
22.05982805785,
13.48258856857,
11.42485205345
],
[
24.13584234655,
13.589789245230001,
9.78446156292
],
[
21.600867553980002,
14.482177462720001,
9.09803961737
],
[
4.93765004337,
11.857941093790002,
9.13321930433
],
[
5.96276114423,
9.564741980750002,
7.947947492650001
],
[
7.37218174957,
10.99715003497,
9.82115998787
],
[
8.06451989398,
13.23636251047,
9.11140133662
],
[
9.24664839428,
10.87879959892,
8.1539296399
],
[
7.04250977034,
11.70407758927,
7.248047408910001
],
[
10.382500365930001,
12.39958021214,
9.781768051990001
],
[
11.59106125738,
14.55917800799,
8.95185976289
],
[
12.5661016305,
12.279568160310001,
8.192929984800001
],
[
10.089447435099999,
13.12762192874,
7.48466890446
],
[
13.87526965319,
13.676860028810001,
9.713371924739999
],
[
14.96069105674,
15.96543942664,
9.097939073740001
],
[
15.86358872945,
13.82662241158,
8.17885916837
],
[
13.5639177817,
14.541868628320001,
7.37872766906
],
[
17.32892217661,
15.11786191751,
9.852238553080001
],
[
18.33808917446,
17.33476958246,
9.06796119669
],
[
19.35806196665,
15.17132996159,
8.29929985357
],
[
17.02684148616,
15.87487078309,
7.46115227858
],
[
20.5412223621,
16.61219955604,
9.800940134700001
],
[
21.605429059720002,
18.754519722839998,
9.148560145560001
],
[
22.48658814127,
16.71778095108,
8.22568074933
],
[
20.3250006399,
17.56815780654,
7.40837745637
],
[
5.87299155795,
14.11400256497,
8.28576879768
],
[
6.91126858257,
16.35652768849,
7.48842076939
],
[
7.94676742794,
14.14211773898,
6.65213060567
],
[
9.09635154274,
15.47755939972,
8.40249995211
],
[
10.36937148456,
17.60668189214,
7.67436827542
],
[
11.12842826513,
15.48708987749,
6.6386313004
],
[
8.86425980231,
16.30752060652,
5.861931758650001
],
[
12.631910082220001,
16.761311051099998,
8.33302959555
],
[
13.456547768400002,
18.990982465290003,
7.488240849209999
],
[
14.7018600025,
16.756611959340002,
6.67634045342
],
[
12.276768813979999,
17.716147446359997,
5.85991030251
],
[
15.84682969386,
18.287272307149998,
8.32075798092
],
[
16.93216113732,
20.60258043525,
7.63459004033
],
[
17.92233068087,
18.266740239550003,
6.65929037048
],
[
15.64369981064,
19.20289139494,
5.871049478360001
],
[
19.17850162701,
19.693951775629998,
8.44681852586
],
[
8.20610120033,
18.51343197341,
6.97387022167
],
[
9.83135193689,
18.53067785184,
4.96284945211
],
[
11.278709241360001,
20.03406970884,
6.779598761430001
],
[
13.38832097779,
19.97688155045,
5.1565176505700006
],
[
14.56941229117,
21.12932851282,
7.086071620979999
],
[
16.01524027411,
4.01716252718,
10.16767037924
],
[
19.598329491730002,
5.59494079507,
10.035312628
],
[
11.40427765169,
5.695468549759999,
8.681079891989999
],
[
13.800041850869999,
4.92465874802,
9.47962915207
],
[
14.84900825089,
7.14372016336,
8.711840951000001
],
[
13.444630702360001,
5.802711560580001,
6.92844037622
],
[
17.226722222600003,
6.397887516020001,
9.470289178020002
],
[
18.25555872954,
8.53013215274,
8.847749479910002
],
[
19.20263738998,
6.50940098523,
7.820119496529999
],
[
16.81399062145,
7.237141070940001,
6.91889931491
],
[
20.559828225420002,
7.89686074507,
9.4335325436
],
[
21.57389011052,
10.13542233286,
8.71166103082
],
[
20.37127187678,
8.65032941652,
7.02714247026
],
[
9.08809108977,
6.538918478289999,
7.86252244954
],
[
10.21124810519,
8.66175963972,
7.17520090309
],
[
12.55737021,
7.88296984882,
8.09264035976
],
[
13.46404091472,
10.19645231627,
7.1633420465199995
],
[
14.45959748013,
7.96791863263,
6.399379795160001
],
[
12.021451495019999,
8.81213057604,
5.382492104880001
],
[
16.14993169592,
9.39000773535,
8.01472963005
],
[
16.9316002097,
11.62282775269,
7.27017759105
],
[
18.04837005873,
9.38373169613,
6.18532240689
],
[
15.432388851,
10.300800728899999,
5.576779440429999
],
[
19.09654798502,
10.71791920738,
7.93291886585
],
[
20.33213923763,
12.94416155461,
7.319131755320001
],
[
18.77670811445,
11.770182380109999,
5.5640315665
],
[
22.780900513360002,
12.31786999157,
8.09165079877
],
[
7.82505142617,
9.455440471400001,
6.364967414850001
],
[
8.87801840431,
11.857459542720001,
5.73817842543
],
[
11.08210940232,
10.96618259693,
6.478089582140001
],
[
12.1507506032,
13.23055214701,
5.782078949350001
],
[
13.10484085889,
11.07754260481,
4.884467754869999
],
[
10.78817803767,
11.91857948622,
4.06678874624
],
[
14.51295968881,
12.41318006104,
6.47060172759
],
[
15.43643176328,
14.68271967041,
5.65566914759
],
[
14.056459857990001,
13.226567444199999,
4.07849943325
],
[
17.849219586550003,
13.746960106000001,
6.5364578052399995
],
[
18.89455054058,
16.153392513500002,
5.81361789855
],
[
19.844238043630003,
13.97452738308,
4.957859313
],
[
17.49190869261,
14.64879942471,
3.99866249926
],
[
21.29881861415,
15.406009377550001,
6.650627742989999
],
[
9.92966243995,
14.10922938843,
5.03256852186
],
[
10.974861099730001,
16.25467169953,
4.18904980032
],
[
13.17661842717,
15.46955824348,
5.001368245939999
],
[
14.15669127356,
17.65560959756,
4.32841914681
],
[
16.56469004498,
16.87774057464,
5.07392899618
],
[
10.4321424603,
12.6154209269,
15.67420157292
],
[
13.830522446069999,
14.17547176529,
15.28482255278
],
[
17.84027120348,
17.83675217643,
15.02073147916
],
[
15.69509877265,
18.71756200116,
14.086300149020001
],
[
7.05092897641,
16.910549548640002,
13.56721984618
],
[
10.200712191120001,
18.18945923047,
13.56668008564
],
[
13.16635239337,
19.75674921022,
13.70468944724
],
[
5.5944222016100005,
19.894060058180003,
11.66655893997
],
[
8.87380086362,
21.43655809548,
11.91751054868
],
[
12.2519292456,
22.73800013397,
11.929157734450001
],
[
9.864552501870001,
23.82096086447,
10.88160952879
],
[
15.05002142611,
24.13546133911,
11.52833790757
],
[
18.78367737554,
11.06604888037,
14.11036182721
],
[
9.63658834204,
9.016112434230001,
13.15304888359
],
[
11.49399961204,
10.4447897906,
14.705802371150002
],
[
18.16448207607,
13.4923201336,
14.66582834057
],
[
6.67956843312,
12.14718924199,
13.13905744371
],
[
20.06917001925,
17.88762196144,
13.09320954843
],
[
4.07374742379,
13.881111767270001,
10.20710994105
],
[
18.64984851224,
21.02437154664,
11.93022138022
],
[
20.79241739223,
20.90716942468,
9.9869987679
],
[
14.16946031457,
3.99866249926,
11.69610818365
],
[
17.5005713201,
5.525391061960001,
11.735648289090001
],
[
20.898559714890002,
7.0738582158200005,
11.71331172792
],
[
13.05773881412,
5.97966834938,
12.92196257946
],
[
21.13244007358,
11.30669741289,
12.33153863348
],
[
20.805599191299997,
12.266148231590002,
9.762897600170001
],
[
23.14242894799,
15.72558995139,
10.953879231679998
],
[
16.4578280416,
12.41975773115,
4.8243373723600005
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
947191758123680083251030968249270056898998764101175779833168299225804055245097397165711806532669873747405771112267168727113521305269487414079586724143022
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.0755030491539991, 0.6294017069880303, -0.11481214872171895], [-0.18418568520177084, -0.6423837268677679, 0.36206188042792653], [-1.168345279495182, 0.4817046199264123, -0.2804036075568848], [0.9179361748134096, 0.7342014613075324, 0.1496660387418651], [0.16369295541300033, 0.3057310418893174, -0.28089983068862634], [-0.24364761456853976, -0.08902191561356891, -0.10125985790612509], [0.1923386569673273, -0.04963311181225326, -0.49557984144328454], [0.5349748158949431, 0.2810047317444556, 0.712810387673008], [0.6947756336041594, 0.36557760846079373, 0.24496607685847271], [-0.4586217596562095, -0.06345999656810616, -0.36701382732810367], [0.6197626369315589, 0.19824294090375866, -0.15731867360878476], [0.19109989891099013, -0.5809785568638474, 0.14845196328689952], [0.13965570122309576, -0.03002278502251745, -0.5414174890737925], [-0.34626501555010286, -0.5384056974855954, -0.7608812965067838], [0.07294017237824801, -0.5765038069235211, -0.6648778042510856], [0.008398769337548642, -0.32103785428574244, -0.22784200793606366], [0.028382934693891807, -0.12705214789772276, -0.2984568735767622], [0.013684959797966205, 0.18686683277576083, 0.9637362843209982], [-0.7402137316249645, 0.35821602260171415, -0.024930970047901232], [0.4934077725225838, -0.8316355160010596, -0.3241437482916687], [-0.6679446174715068, -0.23436078580247546, -0.39080476972515416], [-0.5621508742259361, 0.8378874132401409, -0.597538525500743], [-0.03167497665182889, -0.1734029879484152, -0.15188078799410426], [-0.03889309489043603, -0.16901771243806102, -0.159420808492266], [0.06155789359990727, -0.025611798469067852, -0.32632404474616], [-0.5569438737782524, -0.36604966321202553, 0.15807097872975664], [0.33921556175420164, -0.16560380013585166, -0.1480657834196064], [0.5649466930521316, -0.11294501277212983, -0.11259894213206553], [-0.5136727024695289, 0.01834482924857943, -0.7044095614520117], [0.3413398081347449, -0.0940689933731991, 0.022562982978813404], [0.02079097788867732, -0.43220983352601233, 0.011248067133382661], [-0.21797205271259532, 0.1100077832089095, -0.19521777957315198], [-0.5989737159263292, -0.5674596904042776, -0.03141889466259855], [-0.17243111051940846, -0.42501074145929585, 0.0985051767488822], [0.17597203537450917, -1.016979226583848, 0.15319102275024665], [0.4164314805992173, -0.5001116698992827, 0.17721696408118923], [-0.21228476997988924, 0.756729477267736, 0.035881817523100885], [0.1108917288705299, -0.37081700482277763, 0.0859268202457427], [-0.6083037392447939, -0.26117277576323733, 0.2711610017849446], [0.7592172777976485, 0.3708848819765495, 0.3615147494308561], [0.3761787857498957, -0.06241509977670845, -0.4098407118121384], [0.04453512618729415, 0.3049298857864642, 0.1539047613065754], [-0.1746638575018144, 0.23054063901935853, 0.11851299626487316], [-0.21190784608811045, -0.6161754321988865, -0.1263677199305228], [0.08864807704696157, 0.2027007215556419, 0.3748438683923817], [0.23303461019961388, 0.18196167997401733, -0.22055961208971797], [-0.36491683465324154, 0.04599191388908042, -0.2550818296539333], [0.3701408043893682, 0.1971656481980607, 0.6941457130483216], [0.08510406686668939, 0.3806648485491839, -0.2055798441614666], [0.2691570830860879, 0.09826503560637102, 0.500434600600561], [-0.22876863392922245, -0.726945290725144, -0.5547224396548084], [0.9061985694194902, 0.26448692921823647, -0.47639683218979456], [-0.7200675866971201, 0.4199487512946703, -0.5145875013828638], [0.03015699666747552, 0.043130789013422516, 0.2950876984895389], [0.06911179806134055, 0.24448682301517416, 0.41826982018053965], [0.8199904703622836, -0.08998813661309465, 0.4920975377664414], [-0.5661905933170879, 0.27781604817976213, -0.33163080404105383], [-0.5468995976825971, -0.031354102833998095, -1.262112425222441], [-0.24622488952842428, 0.6246765314879549, -0.0858707701717947], [0.08427205751212173, 0.11767275937651496, 0.5144774581184154], [-0.6152704034819277, -0.19689362536211122, -0.13160300252561144], [-0.20881686448717948, 0.08617210359687298, 0.11758894137602391], [0.9180174217095912, -0.3701819420583209, 0.15972574146337762], [0.48469584268013294, 0.08178014321531399, 0.4545455308838623], [-0.1831341035391683, 0.19805267918485256, -0.21941598489283387], [0.23129191569860658, -0.5305735995378698, -0.33143282900921917], [-0.22386193846489325, 0.4512807426316064, -0.6971194522927375], [0.574939547061596, -0.2449156832140057, 0.793844396417693], [-0.0914737206831478, 0.050144761569852044, -0.14755104833683616], [0.6324618353372469, -0.015074898787704401, -0.29909964965414765], [-0.11120386093370824, 0.6375567356370345, 0.022822150293215198], [-0.19156012658239807, -0.6750835456973802, 0.5261307312909819], [-0.4605218057409608, -0.24341672940154296, -0.07371613165886767], [0.5106454842554746, 0.6262083954355797, 0.5501916396405342], [-0.43860159883953276, -0.9507254680729939, 0.21033792979670432], [0.47786184742537136, -0.37610165262060946, -0.4897058965377058], [-0.01062894521564504, 0.9733871814572936, -0.22147183989874336], [0.29809486208997876, 0.31682484276412753, -0.1817230814940919], [-0.804720681867916, -0.14115979724417763, 0.23868589747198637], [-0.28711676090909793, 0.2713600052585031, 0.14905565857877992], [0.3483568660163459, -0.03930704268427222, 0.35595396503017945], [-0.028413787945606304, 0.5013206031456291, -0.6205108282856354], [0.09432507536242944, 0.23990305825212338, 0.30734878072088095], [-0.07590774097232093, -0.22292399961277246, 0.32875065299350537], [0.212880751958841, -0.06084981147305951, -0.5589308231886662], [-0.19046277926308572, 0.4594049180288959, 0.5284287843228501], [-0.29165064624854364, -0.20423567082843824, -0.3372440389696451], [-0.8336054961230303, -0.009739857345405549, -0.06752388403976764], [0.2534327233497933, -0.26719584471876956, -0.775519621782728], [-0.6217218184154296, 1.220682164599349, -0.10460177928766728], [0.702523399330532, 0.3303066853216399, -0.15736598192808032], [0.805994406942863, -0.2826265843429145, 0.5883236876553458], [-0.5438235284866616, 0.5737964340855738, 0.2332099595135246], [-0.03786413894575747, -0.19752200325536318, -1.0599351805042216], [-0.007299879355650556, -0.2323116156677708, -0.8611183691185732], [0.5857926925730331, 0.043704145274450296, 0.48502957201951147], [0.31319804302508814, 0.35138254156781445, 0.6114487140362251], [-0.011681041099109469, -0.8089285511809118, -0.16036286111128203], [0.6479126295750063, -0.2522608140055042, -0.038191183413931164], [0.8052827252699818, 0.6472986498658877, 0.035420047189107205], [-0.0693930768728044, 0.10929970108206172, 0.08868407250729514], [0.01006175960496016, 0.28969095054381105, 0.6584886100418748], [0.17706886847295963, -0.19960871151298717, 0.4539269231869866], [0.6485584909775631, -0.1923828799614514, 0.0423080356343692], [0.4503525739758618, -0.16751978706732207, 0.13675806666624235], [-0.6541064198566919, 0.12357190110432724, 0.2730836735876198], [-0.024397208793240394, 0.9092093325659635, 0.6161867450578483], [-1.0470014973855035, 0.12496492541923689, 0.22162507771559203], [0.9089105702451946, -0.022155205835320102, -0.536399721903291], [0.8715261993635977, -0.18159812582464813, -0.35058292812754704], [0.34944187203497246, 0.36053772979323023, 0.7764215651745152], [-0.7524347046290777, -0.43309892139625183, -0.007754964818439422], [0.37285589054024415, -0.03275381202011255, -0.20382583680149732], [-0.6261317765271553, -0.19899010381611146, -0.3274388755747772], [-0.5186735003515873, 0.315430790007494, 0.5784347062599869], [0.5091285327128451, -0.07415116250804211, 0.3990729269637781], [-0.4403417222362305, 0.0887797175876101, 0.28293665952264524], [-0.655760668369451, 0.26708065924570207, -0.6368337411051914], [0.2769619273281324, 0.4779415516589672, -0.30839984816262156], [0.22888484784401375, 0.17589078847832768, 0.5608586371999604], [0.21174895184178077, 0.2299338584023067, -0.42256664970264557], [0.26641165790435933, -0.3283387620831168, -0.2116826173505946], [-0.15859188446286976, 0.2937229563220342, 0.039910223755290686], [-0.20839211805524324, -0.2211730775779746, -0.2251629172455213], [-0.4964627586631812, 0.42693187059938537, -0.21145687439221683], [-0.36718454865425726, -0.2523749710368478, -0.8779272206526326], [-0.3084569266782934, 0.714369505326314, -0.08536786216884837], [0.6797547280069552, 0.20432205993323885, 0.6488706230407414], [-0.29611768287594126, 0.27458674116697784, -0.028290889159610217], [0.20581895686225396, -0.24406670457099505, 0.4649615886626772], [-0.4906314940891407, -0.07098818998644402, -0.09477090484970396], [0.013326033636354194, -0.26605376018447113, -0.0982511516430995], [0.06153012567336423, -0.15496971271158752, 0.2168669920803543], [-0.273940879764421, -0.36069662403955993, 0.09712192263034881], [0.7275695548515008, -0.11098994505515437, -0.4118379456397903], [0.044486789426274764, 0.32564475898757905, -0.23508480877604238], [0.34158869103190853, -0.15547570603970534, -0.004918008323291203], [0.3847657599229028, 0.2647327267902287, -0.006971806445753045], [0.01791802593319552, -0.04779888599782627, -0.5288669004971961], [0.44965477626625217, 0.049901020881307497, 0.25710888829157585], [-0.4736298097318658, 0.4736174684311801, 0.01038314764365286], [-0.6946146824743821, -0.1016990025221948, -0.3534527947578574], [0.35009287564614844, -0.22229305061521093, -0.35928251666931205], [0.3633757147301023, -0.8182395483274859, -0.16133988074890784], [-0.19266878676067245, 0.16221714153932343, 0.4454479353949802], [-0.06270306345937711, -0.4646227171146797, 0.2192200667444468], [0.2813528592679676, -0.29031572889102963, -0.5157254721502669], [-0.3328320239744717, -0.12506108472041372, -0.06285475861364007], [0.5247716455529581, -0.520217705599898, 0.9624661587920847], [-0.23498093616193688, -0.6752378119559526, -0.25130693430666423], [-0.19785264726957025, -0.4239344771953217, 0.4926868348741883], [0.07225882973621948, 0.049208879601178895, -0.39905852877964465], [0.33768884001519583, 0.6541856098694259, -0.07886296826570807], [-0.3904047058945895, 0.6067348513951115, 0.40009159849121845], [0.10737600083766269, 0.07679888572600807, 0.2532959406005256], [-0.31425065312941447, 0.2776319571111989, -0.6565834217485044], [0.2374589664954731, -0.28855503665985555, -0.004527200468240878], [-0.07414293497425158, 0.32633278650081243, 0.8842295115361809], [-0.24611998847259497, -0.5087068716060802, -0.7361863538344986], [0.13204986045460976, 0.022492020499870057, -0.7009354853089592], [-0.2750917060533718, 0.37813693879204263, -0.1383228407490294], [0.10930587173240464, 0.1862410259868184, 0.5667824615291444], [0.3256828113313603, -0.074409815601582, -0.2819406137131288], [0.10496070544927931, -0.02058014733529491, -0.01286374908149861], [-0.6081314752560545, 0.21023868517035604, 0.4787617339337109], [0.18503466384478148, 0.3042516284696071, 0.8044723131916143], [-0.1699191416089863, -0.030924728414304648, 0.22629985957120058], [-0.47533290922650623, 0.12193513610087305, -0.656046575168672], [-0.07280184696639468, -0.6711543840915386, 0.1100761745835433], [-0.022752730476857573, 0.5640658327156827, 0.020220192731959085], [0.4301565496244124, 0.3666369034363249, 0.8649714260368524], [-1.1784831437877044, -0.46262188374099444, -0.6964103417241658], [-0.35292263304922994, -0.23463897928876787, -0.14553067457039837], [-0.41169087847328456, 0.007452088730775418, 0.3573089370013079], [0.19154212885223132, -0.5616186556338609, 0.3787596602558136], [0.9622085341402686, -2.9413433301156086E-4, -0.04688871507224854], [0.2287100127509649, 0.18414866129971344, -0.38391678127989215], [0.2430017531659829, -0.3538199484532599, 0.1534039101870767], [-0.5323327491064581, 0.13356989732241076, 0.5200397851816777], [0.6207874791093422, 0.3670817044818756, 0.6565505116133422], [0.14253790915409192, -0.029063763115058424, -0.22791708418190226], [0.2828970645162783, -0.23772070491418443, -0.4682855123140527], [-0.13936310955266992, -0.055622756411761405, -0.20595779649496923], [-0.27064266715614105, -0.13156906394872547, -0.11375491062963543], [0.3315526424700438, 0.032487959834505954, 0.7530455990130248], [-0.025254929190903476, 0.1416411079709238, -0.13892087961142877], [0.5383306212397568, -0.3477089477303414, -0.24200879268163794], [0.1056657022509556, 0.05290972714433309, 0.565959708150091], [0.39930072680560347, 0.7409202710892265, -0.2206357167772804], [0.13591165912754127, -0.4140696641804724, -0.0024929427385315507], [-0.3003898297966756, 0.1844499947247917, 0.5801064382820509], [0.05361009595825223, 0.03511922798489084, 1.1240302398367845], [-0.7218395917872562, -0.6456994229853528, -0.13551416640128613], [-0.22271162639680434, -0.21593162433254307, -0.05165811356644824], [-0.17267073744105774, 0.2246440683958558, 0.7078496990181784], [-0.10543790240913023, -0.06446015614451785, 0.04473310121912885], [0.3194257718836598, 0.04411603618483886, 0.482244551831416], [0.03670714200646374, -0.03213777542754638, 0.00952799835029932], [0.273469853454913, 0.41345465602963005, -0.0748047372235276], [0.4295425699152938, -0.012810784332722057, 0.7129415139927947], [0.20058007472113198, -0.4333236359129058, -0.1962739892235117], [-0.7890806543529744, -0.49262255726644977, 0.6503613493194137], [-0.5664204500423609, -0.20819002925651325, -0.10062890890856357], [-0.00714509887621615, 0.16651808482832467, -0.18314798750243982], [0.33235894078151607, -0.003991896550994313, -0.45169777575061393], [-0.5407145491555638, -0.39131076305327195, 0.15308406481096973], [-0.46317569960926963, 0.03611681645699298, 0.006540889363473871], [0.011793141247005484, -0.11039499151792646, -0.1333986617753953], [-0.08984106944658886, -0.04021618516812614, 0.19145111175967353], [0.2478066328996543, -0.0727910483282946, -0.03994004856528137], [0.6084945151845618, -0.32129496471669655, -0.6089825107825128], [0.1726059456124573, 0.4186647418024852, 0.03167909041872416], [-0.15605266184676647, 0.04403581773038116, -0.3051700269289754], [0.19834064286752123, -0.2752506002997015, 0.10392609307511974], [-0.08272888070553484, 0.35314889022846957, 0.27003794342253684], [-0.1577840434888118, 0.24720088072432628, 0.24953184389135674], [0.005917139457979075, 0.17659887060517543, 0.01100895443259529], [0.08243320370993756, -0.2471777407855404, -0.34153469784140816], [-0.39143777560616333, 0.07289903470929535, 0.12309676102792394], [-0.3258869570135379, -0.1556099176846634, 0.3436476313629895], [0.45168646289165204, -0.4207617344773474, 0.057863730927957886], [0.1610647725877869, -0.3734878679795295, 0.019226203805890293], [-0.23257181142389644, 0.5104259119474397, -0.32645877061198], [-0.2754166936380979, 0.17444171408947, 0.5128314371394469], [-0.6776525931234741, -0.4021227708957564, -0.4804689471952466], [-0.45811782321153943, 0.16375877568332461, -0.2776648672463611], [-0.07280698917501376, 0.2504476712464155, -0.32124457107222953]]
| null |
[]
| null | null | null | -668.776582 | null | 1.444932 | 0.646289 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:56:02 |
10241543965201110394943114506176228935899123945588038969466303453989678570566472331517767795595421739941850930708350931679184727827417883131531178744021010
|
PO_1024154396520111039494311
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
12386048847882144058583411546519027444950995553605884220682554567150605667192474370724107340394352147047049448826258202669742507969798031934817092740944841
|
CO_1238604884788214405858341
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu197Zn46
|
Cu197Zn46
|
A197B46
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8106995884773662,
0.18930041152263374
] | 2 | 243 |
[
[
29.08620322146,
0,
0
],
[
0,
28.772951604539998,
0
],
[
0,
0,
19.93981799337
]
] |
[
[
17.192870769909998,
5.5270315106600005,
11.633347791450001
],
[
18.918199460710003,
7.64278170029,
11.726631113009999
],
[
17.74898817098,
8.73016105874,
13.75353248434
],
[
22.12623977135,
8.10964810854,
10.47565139324
],
[
24.046649563200003,
9.80300921677,
10.91877892127
],
[
16.28724783565,
10.01575953785,
15.27006909802
],
[
19.45526119801,
10.5425287825,
13.98887866332
],
[
22.71302827134,
11.23442771,
12.399178037619999
],
[
10.51027015258,
5.184691034050001,
10.483848344970001
],
[
14.89552820096,
6.49108087749,
11.33447920539
],
[
13.85326118176,
5.92707873912,
8.859581877630001
],
[
12.36391897411,
6.95938135541,
10.89538929787
],
[
16.37299038496,
5.21927804277,
9.304270477809998
],
[
18.0499099638,
7.0238721563999995,
9.52729741623
],
[
16.888858583410002,
6.45573185389,
7.2576519714600005
],
[
15.71529745874,
7.69683183907,
9.088170466320001
],
[
18.77446969574,
8.31213239582,
7.53534818575
],
[
15.08377233517,
9.314589429309999,
13.0949082066
],
[
14.237321973050001,
8.83475818456,
10.80583138239
],
[
12.80760742976,
9.81317999871,
12.87916803547
],
[
16.62139136053,
8.2751111729,
11.34112037674
],
[
18.37470822286,
10.160510614429999,
11.752470825920001
],
[
17.494538702299998,
9.33488865903,
9.48321168036
],
[
16.03660844137,
10.6268795963,
11.10031838289
],
[
19.845492193120002,
8.91015003175,
9.9433416654
],
[
21.557617917770003,
10.585407994810001,
10.37598090529
],
[
20.47455135187,
10.146968975,
8.047792609010001
],
[
19.03905819574,
11.47989175322,
9.73660808681
],
[
22.84643908481,
9.67986972887,
8.36364777677
],
[
22.30440837548,
11.997940160910002,
7.98641866055
],
[
13.95049745551,
10.592260836960001,
14.9337982816
],
[
14.45983031801,
11.83184208415,
12.93441940604
],
[
16.92210148255,
11.05576167949,
13.48144025448
],
[
18.73204028388,
13.10452864446,
13.825960940329999
],
[
17.65086817164,
12.52805909597,
11.48941164745
],
[
16.25356042783,
13.57795155574,
13.27327260622
],
[
20.25571020352,
11.78777751536,
11.994198879519999
],
[
21.953982074309998,
13.69192040623,
12.24143037392
],
[
23.25603795812,
12.42452032415,
10.128728243809999
],
[
25.0875407222,
14.350221886,
10.42655964295
],
[
23.80833999302,
13.79308846509,
8.18312962676
],
[
22.651072228180002,
14.961701784810002,
10.19950037579
],
[
18.107579673260002,
15.44849170711,
13.59716068084
],
[
16.86822068041,
16.823499932140002,
15.47440021303
],
[
21.34464005058,
16.05708759127,
12.161111888859999
],
[
23.29702800854,
17.82734870114,
12.042322235899999
],
[
9.83324109878,
7.55418159518,
10.38460119862
],
[
7.7026898284600005,
8.47982858712,
9.79373803573
],
[
11.31995858851,
6.60056759879,
8.59818960671
],
[
13.23115011702,
8.25620897046,
8.65421886747
],
[
12.31946810611,
7.873111281310001,
6.36175001869
],
[
10.72486200962,
8.894978527160001,
8.22300840548
],
[
14.56969804675,
7.2511907202899994,
6.8248486867
],
[
16.35921061588,
8.87957947646,
7.18277871773
],
[
14.07315010057,
9.68906153336,
6.54476059237
],
[
17.00662163299,
10.23245751935,
5.0095599059
],
[
10.52089073497,
10.613380291030001,
12.314340380980001
],
[
9.43132058374,
10.177740617549999,
10.05364861105
],
[
8.07279093049,
11.34377155351,
11.60604755002
],
[
11.80701839108,
9.371968091420001,
10.359999759890002
],
[
13.4238975475,
11.22092840473,
10.55493798315
],
[
12.41863058414,
10.64773975364,
8.54480093918
],
[
11.07281176243,
12.09005929307,
10.16262203066
],
[
16.780001582740002,
11.90768902356,
9.23002165294
],
[
15.77311004599,
11.36972239359,
6.76930097701
],
[
14.22471168514,
12.733580859229999,
8.59528971675
],
[
19.752298831650002,
12.64272116833,
7.61667739888
],
[
18.737268552640003,
11.94929821107,
5.29218804983
],
[
17.25246139188,
13.21106784987,
7.2738977053600005
],
[
20.581281061000002,
13.907761120990001,
5.344179690080001
],
[
8.985949345229999,
11.69253094713,
13.97159045073
],
[
9.7109800447,
13.16829976473,
12.264322570940001
],
[
8.12769833601,
14.021391298200001,
14.22473814399
],
[
12.19182003017,
12.47336865302,
12.70649758037
],
[
13.97419929334,
14.32902834715,
12.81014218759
],
[
13.01170041512,
13.86826864148,
10.37909775782
],
[
11.805467902470001,
15.19487833809,
12.29779830796
],
[
15.15043805363,
13.09396097977,
10.86987238293
],
[
17.04941088521,
14.88427789794,
11.22599262862
],
[
16.01335111222,
14.51018150956,
8.97470962575
],
[
14.60477189831,
15.77023132311,
10.74243068602
],
[
18.428472606059998,
14.03496998002,
9.46029831626
],
[
20.459358680199998,
15.753138906010001,
9.40946028187
],
[
19.1098514948,
15.001861027339999,
7.31194023989
],
[
17.91628218776,
16.366042290950002,
9.155741077450001
],
[
21.54970142985,
14.5685603162,
7.654910437130001
],
[
23.43536016811,
16.26082073627,
8.07238875597
],
[
20.94818064218,
17.109117926120003,
7.401820953340001
],
[
10.031460219440001,
15.91300856948,
14.029011447
],
[
13.43751856348,
16.80748174435,
12.72723073523
],
[
11.84455820746,
17.825888172619997,
14.32477905584
],
[
15.879760378570001,
16.118869006020002,
13.25875198934
],
[
17.67360161556,
17.93611044995,
13.304181834789999
],
[
16.3924217644,
17.4423618501,
10.9597319293
],
[
15.12611178694,
18.60636074638,
12.87310895882
],
[
19.07133799274,
16.8594204669,
11.50079953649
],
[
20.67406166441,
18.60187861719,
11.73952186473
],
[
19.637160499990003,
18.0919795353,
9.44014196433
],
[
18.22179194517,
19.28181814449,
11.258547597660002
],
[
22.18630136085,
17.36589048183,
9.9592698931
],
[
23.985471410229998,
19.03326899936,
9.86792865113
],
[
22.79308745967,
18.87045182,
7.64843860242
],
[
21.33227847586,
19.94261204793,
9.492181230509999
],
[
13.74657909856,
19.57721003766,
14.56378184789
],
[
17.26491821846,
20.52082788052,
12.988199664549999
],
[
20.08006048191,
21.02719206005,
11.53921778669
],
[
18.95779248385,
22.52674209203,
13.01936818985
],
[
21.84961778637,
22.61135749433,
11.42151823835
],
[
8.45225846542,
9.609388644240001,
7.6642292441
],
[
11.572947528670001,
10.2425912589,
6.04166143493
],
[
14.65442986799,
11.01777206266,
4.39371958861
],
[
5.64385262518,
12.01022235908,
11.2017774891
],
[
7.013749000390001,
10.8954898415,
9.275890715300001
],
[
8.68221233077,
12.7258601668,
9.60147215632
],
[
7.55656818345,
12.15542852788,
7.35882003032
],
[
6.24161096438,
13.42542157726,
9.250929436209999
],
[
9.97875948201,
11.55277000966,
7.84482147889
],
[
11.763631168849999,
13.39588820889,
8.16812745881
],
[
10.7799175847,
12.88233251393,
5.73927911359
],
[
13.12197031838,
12.09370003083,
6.52637169162
],
[
15.05615987931,
14.10155103016,
6.51674067022
],
[
12.58979817656,
14.711062390530001,
6.15265101891
],
[
16.43409974492,
12.95169174332,
4.87515953144
],
[
18.15596232637,
14.5286603704,
4.93576088148
],
[
15.80126226239,
15.38236045742,
4.53567131886
],
[
4.7891206430099995,
14.368520826660001,
11.11742138353
],
[
7.29238185797,
13.84493193578,
11.41822146564
],
[
7.80983229565,
15.29137905581,
9.6072613527
],
[
6.35922055263,
16.38789200928,
11.363197641180001
],
[
10.44492737662,
14.53775163126,
9.97222943783
],
[
12.34648259196,
16.15196902737,
10.18713880107
],
[
11.28116991441,
15.843707549560001,
7.8785988468
],
[
9.67931938479,
16.95637098507,
9.824017543670001
],
[
13.69883145785,
15.156968097810001,
8.409538006210001
],
[
15.47782927999,
17.02770933644,
8.74266021948
],
[
14.29582778217,
16.56258921229,
6.43101928799
],
[
13.01986032446,
17.74895112859,
8.27023216096
],
[
16.90356970401,
15.82252988602,
6.90272237402
],
[
18.64031803447,
17.7593388731,
7.30106036077
],
[
17.50567787815,
17.121659421020002,
4.993330047310001
],
[
16.17509935404,
18.3752479834,
6.7225323137499995
],
[
20.000657473060002,
16.358448601,
5.24406998522
],
[
19.424410178909998,
18.726441591220002,
5.1477280206
],
[
7.46916931013,
16.60414019033,
13.71382833403
],
[
8.29551094625,
18.1689218711,
11.75924958329
],
[
10.92132955441,
17.53698928124,
12.05998087239
],
[
12.86835165759,
19.233938209530002,
12.28110806538
],
[
10.124097945059999,
19.80607909016,
12.005211052890001
],
[
14.01252229168,
18.04125791985,
10.67578084287
],
[
15.855677533300002,
19.85863165803,
10.68932777407
],
[
14.681169181800001,
19.5670604228,
8.51999841319
],
[
13.55911814631,
20.62811851727,
10.28269758373
],
[
17.210539989940003,
18.78448172458,
8.95650064518
],
[
19.02858049114,
20.57173999969,
9.070580622840001
],
[
17.92689747838,
20.09676130803,
6.93373214622
],
[
16.55795891354,
21.22893020776,
8.73958040934
],
[
20.45025154403,
19.479942013290003,
7.2779776600299995
],
[
13.22729770846,
22.22631772559,
14.3515977462
],
[
12.25930068121,
21.537138767869997,
12.31501243577
],
[
14.62515050458,
20.97850248428,
12.50192833571
],
[
16.43759760489,
22.901441742190002,
12.63001033679
],
[
15.49340825087,
22.39896172184,
10.48730916255
],
[
17.92734198706,
21.88211983771,
10.87912239689
],
[
19.77358233059,
23.86185037126,
10.94311047973
],
[
18.470272297290002,
23.11031848763,
8.81643807682
],
[
20.72259248708,
22.39088118905,
9.29786214434
],
[
6.74546155316,
14.69436156441,
7.12668066396
],
[
8.40457961772,
13.66251933211,
5.37388239509
],
[
10.19400222676,
15.39387005717,
5.5656984740499995
],
[
13.62246063321,
16.27666958742,
3.99866249926
],
[
5.52250175554,
15.980071170690001,
8.89217918083
],
[
7.3399495785,
17.71406778075,
9.26103142514
],
[
8.663770512320001,
16.40219037182,
7.43569886488
],
[
10.39702098281,
18.33866068562,
7.69278892679
],
[
9.46931020057,
17.937639771479997,
5.3567211849800005
],
[
8.19244843373,
18.90528225014,
7.28792089586
],
[
11.93970952383,
17.37227764822,
5.95313012283
],
[
13.791358056300002,
18.95178103313,
6.21354870807
],
[
11.29536773332,
19.68546906832,
5.58675971865
],
[
15.234619530789999,
17.98254043993,
4.16035253161
],
[
16.976241581420002,
19.643399496820003,
4.70072162516
],
[
7.57570851554,
20.533951470119998,
11.67679851492
],
[
6.82279018817,
20.04066854603,
9.14306199653
],
[
9.0689295906,
19.4646117556,
9.61014007558
],
[
11.10111744016,
21.19176081528,
9.94914144532
],
[
10.07864164076,
20.81909849657,
7.46436967474
],
[
8.67855042593,
21.73235216317,
9.18386154323
],
[
12.36188164266,
20.21631826764,
7.973977709280001
],
[
14.275592053690001,
21.983287896569998,
8.21445161339
],
[
13.108889062940001,
21.44197157619,
5.8842894869
],
[
11.89486177308,
22.53998210057,
7.77092191084
],
[
15.49158259022,
20.80478955049,
6.3900080704899995
],
[
17.284201428339998,
22.59349777058,
6.68820989353
],
[
10.2213183435,
23.763989668649998,
9.67784827273
],
[
13.19111787697,
23.08827826558,
10.190319154840001
],
[
14.843102635570002,
24.77428910528,
10.286412406270001
],
[
16.0575585588,
23.88866906162,
8.43345151484
],
[
15.247499698970001,
3.99866249926,
11.3635998157
],
[
20.6362096336,
5.99913147944,
10.12804031371
],
[
16.03974116921,
6.91162842293,
13.45509253165
],
[
20.96780252534,
9.19405878402,
12.48837082097
],
[
18.0404906132,
11.61203783366,
15.941160785880001
],
[
21.34054951237,
11.938301913010001,
14.25733015542
],
[
24.2216483971,
13.109529367110001,
12.964021567420001
],
[
12.88430105237,
4.50818057371,
10.842302261230001
],
[
10.95700137598,
8.12361838134,
12.63182012213
],
[
13.382388903619999,
7.6308910931,
13.052801592709999
],
[
11.301760191480001,
11.15041027771,
14.794259598470001
],
[
15.37440163534,
12.61735242295,
15.69460134627
],
[
13.0372279136,
12.87491874416,
14.87336097643
],
[
21.04067019824,
13.05523051514,
9.75346237426
],
[
19.68975011025,
14.233792362460001,
11.602930697489999
],
[
14.77920980459,
14.83765740424,
15.44484038581
],
[
17.424888425560003,
14.39651958173,
15.79090097673
],
[
20.649751273030002,
14.484468799130001,
14.18939970393
],
[
20.06997966006,
17.1947599318,
13.909898996070002
],
[
23.85959078547,
15.437781164630001,
12.44266051171
],
[
24.93434927247,
16.93492873303,
10.52439917848
],
[
6.125308443320001,
9.81694773895,
11.65584839749
],
[
8.62446853653,
8.69246248926,
12.04871998583
],
[
15.06455262653,
10.22812885149,
8.97603256825
],
[
18.06230858091,
10.67441027444,
7.47593748396
],
[
6.63521810875,
12.19101038936,
13.3245710246
],
[
10.56463779756,
13.64458023181,
14.64661921547
],
[
12.46670102282,
15.57159944439,
14.89632196646
],
[
14.37295003815,
17.33392819103,
15.09447758588
],
[
16.40727047102,
19.117651563779997,
15.17650002088
],
[
15.642091112560001,
21.47680200633,
14.65728213202
],
[
19.37593756571,
20.01969196975,
13.88220187189
],
[
22.47669782314,
20.111472428629998,
11.811659273370001
],
[
9.25941743529,
14.13252905174,
7.648491520119999
],
[
14.059809548399999,
13.665911356679999,
4.31414195135
],
[
5.97163015075,
14.891929797360001,
13.279850276329999
],
[
9.06997736106,
15.59516898797,
11.871657361630001
],
[
9.41614907915,
18.25200795187,
14.04332039308
],
[
11.62418244581,
18.796499334249997,
10.07632913727
],
[
11.330722048690001,
20.15866972526,
14.30881907752
],
[
14.09666143468,
23.5425026353,
12.46312907807
],
[
17.2549802744,
24.49150750002,
10.807328953299999
],
[
3.99866249926,
16.83123120811,
10.71207180153
],
[
5.8275617125,
18.862810504120002,
11.339098920600001
],
[
9.54131002319,
22.25829059993,
11.57611200713
],
[
11.585510190650002,
23.854939319640003,
11.851680929879999
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7416369779197180897974893401341381774777562822705485511783389242129740232700929907844708835299287679847956614946702372615642924168149456770660799495002644
| 1 |
VASP
|
DFT-PBE
| null |
[[0.14502879500917584, 0.6824955252009267, -0.2521929368517323], [0.15191266968754255, -0.44518054054678785, 0.6542843402749122], [-0.08558280648912604, -0.19092763492225084, -0.36589591117431497], [-0.024530906217336557, 0.33979663132815807, -0.11357081956107225], [-0.9503156340460529, 0.3007559550503543, -0.40348494195895157], [-0.5910958523218937, -0.7447553302773388, 1.448601819885561], [-0.6618315598651406, -0.12952966401039706, 0.34379469852949524], [0.2906905958993608, -0.08280087162620202, -0.018466185371989793], [0.4710468783425004, 0.41711590856641734, -0.0066571032782651515], [-0.42739569781682657, -0.5468898274862208, -0.5162278659323513], [0.1835290251611139, -0.0357779449089954, 0.2411269039034652], [-0.1365708902725077, -0.374292623628416, -0.46350274407744335], [-0.3955016630778248, 0.1995691165066202, 0.2777455999216807], [0.5008758021000783, -0.9265812559438124, 0.05434183224474778], [0.18786699235217252, 0.23626288877067436, 0.2838637997366659], [-0.7368085610774076, -0.9921202474566139, 0.3291368328607985], [-0.036113731131821536, -0.08993774296862764, 0.15412999004409125], [1.2480824232261343, 0.1170207273236152, 0.6210944689639014], [-0.3327739170170761, -0.20960310818503733, 0.27763092866947514], [-0.9797465508565137, 1.5421349951206516, -0.3078516887238273], [0.086099084234482, -0.7069945497248249, 0.8959825435559576], [0.4779379521129338, -0.6713297334054493, -0.13261704606529465], [0.24229161415568753, 1.153906471913658, -0.46222387679387733], [-0.5411387813666382, 0.3909816617016506, 1.1244431591888968], [0.004514859167555078, -0.5529818020372487, -0.015887881970381462], [0.6908156187466034, -0.4149335552284784, -0.9438652475542749], [0.14255076467563962, 0.54910457673846, -0.5119567474533409], [0.7945082555504167, -0.3087937413428434, 0.06742001142566216], [-0.07628003687634256, -0.02804714847106567, 0.8478026198994572], [-0.6672396206698306, -0.41772988827553587, -0.8218313810479155], [-0.22373595435372567, -0.16434910123279536, 0.3265065931521374], [0.7624573834485329, -0.16242488676753442, -0.36383080019289116], [0.46581570951430695, 1.382134145496153, -1.1335623519539793], [-0.24177379374774585, -0.9370693046432945, 0.12021815264296115], [0.3198525751990437, 0.09554583568859981, 0.4250688484166914], [0.27512872995542925, 0.06565777653190234, 0.08189687135096718], [-0.37595767077927517, 0.2674930643769525, -0.10712094729015616], [0.40788564409516287, -0.5718825040375511, 0.057256950310906066], [1.3049470230194042, -0.32286076724120744, 0.9678274254983408], [-0.636903675142411, 0.1063886967827987, -0.030549861405973478], [0.35653863415016923, 0.5943858373963832, 0.45310468402879517], [0.4778777882720905, -0.18815495603484117, -0.5613584598777354], [0.794674348888813, 0.0987458321122553, 0.07142373505648036], [-0.024975193042025348, -0.6202845711063958, -0.27319474529379206], [0.548475684624346, 0.45906553226003644, -0.2530928233600719], [-0.37336496919353335, 0.08928005448624689, 0.38687766500276033], [0.7414643167611256, -0.2514776556328178, -0.5324438208126303], [-0.44778352654976783, 0.3196767116642711, -0.15105186396470802], [0.37631659694088715, -0.16104214686986293, 0.09173494488099722], [-0.2676329324513916, 0.11323811866341757, -0.36172969375113373], [-0.4322478858697935, 0.2668580016124958, 0.530207474284191], [-0.26734702565217056, 0.12121471267333948, -0.5005117337298473], [0.23734995167274855, -0.2475346100637048, 0.12220973004113209], [0.2802076894084977, 0.40172887771553456, -0.962935642439007], [-0.6251038490242006, -0.161714747757239, -0.2215808547214679], [-0.25301980399768087, 0.2413259073770237, 0.40628693143548994], [-0.3080337229089428, 0.07596996169661184, -0.11535568017275605], [0.3865629618352724, -0.1228648474192033, -0.9223415049373782], [0.32105790889935687, -0.04227512549920706, 0.27248872005039193], [-0.45435372650237044, -0.17148288725004954, 1.2303520879075351], [0.345966767450196, 0.5911405895368798, 1.3508582042331652], [0.08780269794998428, 0.9226824333688235, -1.7750677895896074], [0.021517057745691875, -0.1802678364548913, 0.5931223967386744], [-0.5129877602814671, 0.7458454785045845, -0.2360057783397202], [-0.6685015186649536, 0.3221567988812549, -0.07192715728028862], [0.42816960021399864, -0.5909724393150357, -0.29801464363552105], [0.28765874969754934, -0.17084371071869747, -0.5491703970087843], [-0.01001599394825032, 0.6417424934529683, 0.4612859379417566], [0.7400394107527776, 0.5338126767470303, -0.5770468241536965], [-0.6445465398129543, -0.07063286337086537, 0.7089424183497337], [0.056217709948989336, -0.3148697750471521, 0.37831897297715816], [0.3654439110366976, 0.4134119756980916, -0.8680783484845024], [0.09007503993875715, 0.4529097943221319, -0.40102593779730594], [-0.7309042771409762, 0.22250490961031716, -1.4628282542511166], [0.35176974987683146, -0.07046471314902134, 0.012871976615289146], [-1.1797892647769517, -0.5491426290822412, 0.552341597064173], [-1.3520990191729496, -1.0772325418570938, 0.1344307030452453], [0.9562651694183323, -0.1095758376849065, 0.43974676869900264], [-0.14512803963552415, 0.8114816577602867, 0.508377770254459], [0.09290016935408149, 0.10879010820791057, -0.015923877430715043], [0.8473115389763347, -1.0699403758143717, 0.483001484940145], [0.4395235968449344, -1.0005205594567481, -0.34955500062459227], [-0.8768674114562395, -0.2697936885131304, 0.7461103022484672], [0.6586356772083805, 0.4816094890669593, -0.45104985746460946], [-0.28834369188561126, -0.13630503808690114, 0.39186560736327103], [0.2473206941851509, -0.2887869502685762, -0.5267879055525008], [-0.45899456978109304, 0.2549779570398278, 0.38021799062018563], [0.8819504846762032, -0.32154693293903164, -3.3578622282613507E-4], [0.08496471301311223, 0.09836582289530506, 0.4738915481505772], [0.2785878936934865, 0.10735697466577208, 0.0877111666365646], [0.22679196893604686, 0.001483012965743604, 0.37148652038498226], [-0.7538904638891402, 0.036054081511840176, -0.6757813434069897], [-0.03449085009163887, 0.17181713081028993, 0.16365078930232385], [0.9679153572657272, -0.14683371023447406, 0.7879555391071189], [1.190679434190446, -0.31911878202910055, -0.32311479234699014], [-0.8894935904995365, -0.9258731738169647, -0.25405904435959764], [0.08979684645246476, -0.30944165962884784, 0.3210059725923041], [0.4245885661316691, 0.5077025982627733, 0.4043658022954004], [0.568203767991459, -0.344861706817955, -0.7075056852615618], [-0.33209771658366666, 0.5857926925730331, -0.5795875894323854], [-0.5671156766476609, 0.1890970086538572, -0.009973827837573836], [-0.2174470332125869, -0.5049268340501921, 0.649001749360528], [0.7813133482338491, -0.04556613901542033, 0.23085482796598453], [-0.15240889281928408, 0.8600184506949514, 0.4758676989228908], [-0.9482464092977338, 0.41915582272560764, 0.3642668594837894], [0.5354206453822176, -0.2387239498157676, -0.24795061474098862], [-0.28735998737678065, 0.01544410936655458, 0.044033760846933535], [0.03220616680218019, -0.1998827912323843, 0.11514176429420218], [-0.09734200915924557, 0.40230069131397667, 0.2999820526531823], [-0.061852027932918836, 0.23071290300809782, 0.6739075225861957], [0.10380679383515701, 0.5280117512038425, 0.911208623277063], [-0.42208379631331366, 0.6505696087684865, -0.7830005068817704], [-0.20540603751014158, -0.2108130698731076, 0.504686692907681], [0.03120292190059705, 0.043219749222532654, 0.48348845209637226], [0.2077467708735483, 0.4593905198447624, -0.380669990757803], [-0.26856007266541226, -0.23707381506990377, -0.5858965651871386], [0.4991418493537235, -0.3299827261786377, -0.39265493638630034], [0.05518515445827742, -0.27458159895835876, -0.12700278269497955], [0.19858181245175624, -3.208738178307937E-4, 0.41253162958250467], [0.25803808538904416, 0.10821675194688281, -0.904522209409669], [-0.23831360156796474, -0.19147579436104512, 0.9036686027789013], [-0.10456012739785271, -0.08208507618642562, -0.6040315923240595], [-0.28366273937965975, -1.0379414400195406, -0.4334197952140826], [0.5671624707460946, 0.5050044814003403, 0.48165165517763575], [0.289393730885628, 0.457250846838362, 0.06203097679286293], [0.313512746192576, 0.3037950003442325, -0.3672565395749244], [0.12985568003684694, -0.20164708300959178, 0.45256166679862], [0.4243556240812246, 0.17209686695916807, -0.7097487166612059], [0.23809608614337752, 0.22800398750756476, -0.10129071115783958], [-0.18736305590750235, -0.04766210324855866, 0.1682628362127796], [-0.9375824970634791, 1.256833948074952, -0.20809078463016498], [-0.46257251853825115, 0.4505186673142582, 0.366097999973045], [0.5221938563722117, 0.3372275839020641, -0.18094866487605796], [-0.03578514400106212, 0.2882069091363436, -0.46990582224992583], [-0.4166819061589667, -0.15688672808478177, -0.5187686312110404], [0.41288181398946416, 0.01637022113885147, -0.3472600329178955], [-0.260052802726001, -0.41296048978133615, 0.02526315672469401], [-0.7619436768074864, -0.06309489975615125, 0.12107587304062423], [-0.2090770602433051, -0.4882835616336673, -1.1881582093045095], [0.3766225583537226, 0.24771870113226796, -0.4731145604282337], [-0.34325785194966296, -0.269212618939174, -0.3413578058649117], [-0.4932715039941781, -0.3824476522774201, 0.3271745660517563], [-0.3582288781232619, 0.15702093972973982, 0.3069307191601495], [0.917221407815357, 0.3573706435047369, -0.21003299682559268], [-0.2215376601690676, -0.49924777885127664, -0.04473412966085267], [0.011884158339563257, -0.8060643409800825, -0.21281493168851673], [-1.1154031564365485, -0.03675702143006885, 0.48474366522029044], [-0.04391291894438507, 0.7554094723152173, -0.022312043198202142], [0.21247194637362385, 0.36709301734083755, -1.2929980728512405], [0.3778608021891978, 0.3018569019157, 0.5584387138238199], [0.7120894500246125, -0.8295102411787925, -0.3922826404822787], [-0.6615405108573006, 0.2510379967958862, 0.1965280143292944], [-0.10400682575043936, 0.11704181037895345, 0.1906098464295915], [-0.044635913476228174, 0.14581812403220512, 0.15070167955774846], [0.2988908759842128, 0.510761698170266, -0.5048008499390246], [0.757122342006234, 0.2487779961077991, -0.7431077666357845], [-0.22680790978276602, 0.31123474777432214, -0.03011688744024667], [0.1380508179130799, -0.5385568784189965, 0.17903010684027798], [-0.981737614033823, 0.27639679860089517, -0.46761188298495276], [0.33620171328255694, 0.4847395514533952, 0.057212727316781946], [0.4222648020567054, -0.10796272684110009, 0.5640786882372304], [-0.351020530081031, 0.15964809411322947, 0.0374090534829686], [-0.47999689244401467, -0.034155063868812736, 0.06866596857406602], [-0.6308965470335979, -0.4906829161753316, 0.12413085918122159], [-0.3728615469697251, 0.12882878097561604, -0.0389229197004267], [0.017947850743186205, -0.5120786177976131, 0.010428913300362701], [0.5572524062953974, -0.24879907916313734, 0.3413300379383687], [0.004149762355600168, 0.027945846961269727, 0.5251588538619751], [0.13636108816084916, 0.24107702447986007, 0.22209096181648097], [-0.6859274352333028, -0.4008197352316807, 0.6362866101081209], [0.3101975642958531, -0.41925558157281784, 0.35846696238232545], [-0.2837259885456745, -0.4979766248806392, 0.17755172186229154], [-0.06241612821843226, 0.8468636526056126, -0.27252265862727787], [0.9318263087352772, -0.25468793647371146, 0.1037188620677707], [0.41528888184405705, -0.2976968551428617, 0.6060576225199782], [-0.40010753933793763, 0.45642757923844673, 0.033775054651862486], [-0.1763448454993927, -0.773949705491322, -0.4565597339999572], [-0.12830376147560763, 0.5594044206024837, -0.5908156019521537], [0.14180411598414874, 0.02096015655224516, 0.45550866655821654], [0.3178440285124298, -0.09588316457401166, 0.8790734189538262], [0.16266399946832177, -0.24080088787701528, 0.281485014029478], [0.6409593350802819, 0.0547079574984265, -0.6078203716345999], [-0.2400660662653483, 0.3847775870027267, 0.22234190159709222], [0.7429843536289266, -0.36376395148084306, 0.20974811846809546], [0.04475984070394808, 0.6330907274513607, -0.4339047054868622], [-0.23629785578928414, -0.11061816337199466, 0.014336991850865958], [-0.10051475187721993, 0.6306075549092054, 0.32045781315350985], [0.11537213524033711, -0.4728625922058986, -0.2807486497552253], [-0.206048813587527, 0.4560804801566586, -0.24020387745633975], [0.024143183687457683, -0.3732137882601323, 0.5234146166983821], [-0.3461817117704737, 0.3317557597104976, 0.5846824897321731], [0.24103485836918356, 0.041222001174018814, -0.09274384621206135], [-0.2594748184772161, -0.5165564530631107, 0.36179551402145804], [0.4854445482550715, -0.8135087163979292, 0.027738101733058768], [-1.0335602782760818, -0.20941078958268364, -0.6799964118120523], [0.08920703512385592, 0.17230666907082665, 0.3338069867286499], [0.3294206827765719, -0.5180127265440351, 0.10881479080928218], [0.2971636081090628, 0.07339320095758924, -0.09925491076554453], [-0.46256171990015116, 0.6738278183526, 0.10754106573433526], [0.24068364552050023, 0.19676404170491033, 0.11042995853653621], [-0.3437160227376233, 0.17247893305956594, -0.185642987124419], [-0.04092683839928344, 0.30014866021244063, -0.5296809121215968], [0.08964977928595896, 0.49406391834237884, 0.2061357169131895], [0.321617895417975, -0.5206676488540678, -0.1831958100425973], [-0.28398567008093817, 0.1109791464170543, -0.14249111505565826], [-0.08520588259734724, -0.021694978163912155, 0.06325996465282382], [0.3359877974040031, -1.4404951279975762, 0.265229978363694], [-0.1013719580540211, -0.6360917204014577, -0.30558294628108773], [0.8378694155099742, -1.60103899485225, 0.18950478579735053], [0.30996256536196093, 0.8626085811763836, 0.8709605564154986], [-0.9907313369085995, 0.43343470761907793, 0.15776398887519735], [-1.0256921848680225, 0.5716253936065969, 0.11201787255810912], [0.31199476620822264, 0.9891701623718457, -0.16095884309023378], [-0.02654819465860291, -0.4343664758208558, -0.2782999300108178], [0.025389140835861548, 0.7023084550102544, 0.08665495698620489], [-0.2868277687847055, 0.19210262959171137, 0.012416891152500279], [0.11821989037358542, 0.46535188229686564, -0.02914809533641139], [0.08117901902774316, -0.7124704876832867, -0.33914202817094874], [0.3974629014451431, -0.933465644843041, -0.11812115996809901], [-0.5718125700003316, 0.6025444655914206, 0.6282174563430555], [-0.600001643429284, -0.2930986921956775, -1.2288623900705868], [0.5890184000397841, 0.2874078099169381, -0.8881633011297796], [-0.17226810250618355, 0.30729067376348534, 0.9101565273935985], [0.08354597765510717, -0.15452491166603685, 0.1861237836303033], [-0.5025439345761089, -0.6049967848818614, -0.0601689830518929], [0.11304014363158287, -0.12246169826346716, 0.27120059679131153], [-0.12731594319988174, 0.4507999461257221, -0.1763129638059544], [-0.054114032402922396, 0.26374902228139807, 0.22841896374312481], [0.473230774343025, -0.43658688150257596, -0.28564403236059255], [0.3502815947024688, 0.7830143908450419, -0.2011997108597315], [0.2608760703259162, -0.5895434195397925, -0.13512181588365008], [-0.42514495310425393, -0.4176908074900308, -0.09543579242415143], [-0.5302964344933011, -0.6825706014467653, 0.23973799335545082], [-0.19212011310101626, 0.08193800901991985, -0.364885981401527], [-0.23896666206258832, 0.4230849843314491, -0.06159183217679322], [-0.22109183068179308, -0.1771470300439697, -0.41787181323342254], [-0.03820815270237413, 0.5710335253945404, -0.1405031372035207], [-0.14310200943960535, 0.17881413407827648, -0.06949077883656697], [0.24741171127770867, -0.3596069900331762, -0.3434208599628879], [0.17241105590579406, -0.12620574035902166, 0.10974193102330289], [0.15890710185121956, -0.21734367481934333, -0.32220256453796475], [-0.21981296339822712, -0.10363812939245108, 0.17324563636467125], [-0.238620591422524, 0.25891277507515026, -0.07226705727001001]]
| null |
[]
| null | null | null | -682.213114 | null | 2.002478 | 0.756376 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:50:49 |
3451279752891875925852866624459229024858237373617988068758825863384493547393791064603215481062335714353707013104531120252071763151445869983113306384476350
|
PO_3451279752891875925852866
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
12388107012094467661627164399728820415351213133993003388082784126621585229006010087358624795738838867737321752181338559721192690963976678516873481732632455
|
CO_1238810701209446766162716
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu26Zn6
|
Cu13Zn3
|
A13B3
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8125,
0.1875
] | 2 | 32 |
[
[
7.25357201679,
0,
0
],
[
0,
7.25357201679,
0
],
[
0,
0,
7.25357201679
]
] |
[
[
0,
0,
0
],
[
1.8133890353700002,
1.8133890353700002,
0
],
[
1.8133890353700002,
0,
1.8133890353700002
],
[
0,
1.8133890353700002,
1.8133890353700002
],
[
0,
0,
3.6267780707400004
],
[
1.8133890353700002,
1.8133890353700002,
3.6267780707400004
],
[
1.8133890353700002,
0,
5.4401776896500005
],
[
0,
1.8133890353700002,
5.4401776896500005
],
[
0,
3.6267780707400004,
0
],
[
1.8133890353700002,
3.6267780707400004,
1.8133890353700002
],
[
0,
5.4401776896500005,
1.8133890353700002
],
[
0,
3.6267780707400004,
3.6267780707400004
],
[
1.8133890353700002,
3.6267780707400004,
5.4401776896500005
],
[
0,
5.4401776896500005,
5.4401776896500005
],
[
3.6267780707400004,
0,
0
],
[
5.4401776896500005,
1.8133890353700002,
0
],
[
5.4401776896500005,
0,
1.8133890353700002
],
[
5.4401776896500005,
0,
5.4401776896500005
],
[
3.6267780707400004,
1.8133890353700002,
5.4401776896500005
],
[
3.6267780707400004,
3.6267780707400004,
0
],
[
5.4401776896500005,
5.4401776896500005,
0
],
[
5.4401776896500005,
3.6267780707400004,
1.8133890353700002
],
[
3.6267780707400004,
3.6267780707400004,
3.6267780707400004
],
[
5.4401776896500005,
5.4401776896500005,
3.6267780707400004
],
[
5.4401776896500005,
3.6267780707400004,
5.4401776896500005
],
[
3.6267780707400004,
5.4401776896500005,
5.4401776896500005
],
[
1.8133890353700002,
5.4401776896500005,
0
],
[
1.8133890353700002,
5.4401776896500005,
3.6267780707400004
],
[
3.6267780707400004,
1.8133890353700002,
1.8133890353700002
],
[
3.6267780707400004,
0,
3.6267780707400004
],
[
5.4401776896500005,
1.8133890353700002,
3.6267780707400004
],
[
3.6267780707400004,
5.4401776896500005,
1.8133890353700002
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1036887383492800995268953011210624786145447680163526034174083193113612555477937804677323055292111276992474285821274056386389142491507300483684465410199636
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.08408899488528236, 0.0812669507951295, -0.017018139424855954], [-0.098887757070142, 0.006295091791481693, -0.09117084459548379], [-0.23852391790048524, 0.15455679335947514, -0.07001271301140392], [0.06809775452165734, 0.009341850398288507, -0.08970994312680224], [-0.00497097307206776, 0.005624033566691331, 0.012069792070712161], [-0.16504895582585258, 0.07769517268831427, 0.08957470304012036], [-0.08991974523846084, 0.1627401041558842, 0.07772088373140969], [0.06488798790162557, 0.005422973209685176, 0.08863779262972339], [-0.08380205964433753, -0.08128494852529627, -0.014964855523256021], [-0.1740030836942622, -0.1519769472952811, -0.006079119029480197], [-0.16410998853200798, -0.00774005241344408, -0.011982888745049656], [-0.0060822043546516465, -0.00524402434974108, 0.011780799946319684], [-0.017005798124170156, -0.1603978281298918, 0.014114848438521564], [-0.16076703870874198, -0.005016224507915693, 0.013828941639300535], [0.08562085883290727, 0.07594682175782598, -0.16699271068386604], [0.1010377144937807, 0.006541917805197687, -0.09040774083641184], [0.23292508115602745, -0.06629078241291148, -0.15297607842996896], [0.09007709682220479, -0.06908711545996894, 0.15623109648584865], [-0.0692758345162893, 0.07667495849828816, 0.15759481021162952], [0.08598389876141453, -0.0744900340560397, -0.1675696664909272], [0.0958790508071164, -0.0073528441044271135, -0.08909596341768371], [0.17422111333971135, 0.06549991072729648, -0.0876011233721162], [0.003368146645499517, 9.842187296925306E-4, 0.16763497254038953], [0.16144992401335623, -0.07727505424413517, 0.08461298594356695], [0.02015077291560146, 0.06785709915828424, 0.09049515838293626], [0.166123677427241, -0.07905117310116652, 0.07664307680484984], [-0.21946997808333424, -0.004978172164134477, -0.21349884543485478], [-0.4170104932897261, -0.20464601907624108, 0.21172169813609962], [-0.19783310687681774, 0.20337280822215612, -0.4115489535153978], [0.006513121436930822, -2.108305533824125E-4, 0.42276153940930883], [0.41456794419566156, 0.20124599073730326, 0.2138459445166429], [0.4198957865458937, -0.20602567364874114, -0.2086430578358545]]
| null |
[]
| null | null | null | -104.443411 | null | 0.512144 | 0.219488 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:05:02 |
2552609903041854721555354153929366238538000574009618048742503859267991507574857793057594879546978393646497432809786464561694482524007563571820846539275834
|
PO_2552609903041854721555354
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12398542715112371416783668089786981320302073567967989176651939050381342459061604917865449125582022686357241058491340749746542859029333406258714212151934173
|
CO_1239854271511237141678366
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu15Zn13
|
Cu15Zn13
|
A15B13
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.5357142857142857,
0.4642857142857143
] | 2 | 28 |
[
[
7.694365874250001,
0,
0
],
[
0,
7.694365874250001,
0
],
[
0,
0,
7.694365874250001
]
] |
[
[
7.33138220287,
5.672719230529999,
2.09775817163
],
[
2.51921060974,
5.279572470150001,
0.89171087093
],
[
3.0823819402200003,
0.73192058401,
2.29909943659
],
[
2.1848712893699997,
6.12608104174,
2.9938982540500003
],
[
5.45262922446,
4.52410880141,
4.321259382
],
[
4.50378840461,
6.274599858559999,
1.9633313383200002
],
[
7.130469571280001,
2.03203968,
0.22823933187
],
[
5.03137787361,
2.0497776930400002,
4.06904833203
],
[
2.02318125702,
2.1365415539600003,
4.72564057009
],
[
0.75710940921,
0.6559889762800001,
2.00079177815
],
[
4.68262906353,
7.31225774609,
4.07853118387
],
[
1.4245497757699999,
3.9999325240599997,
6.66110015582
],
[
7.67724170653,
7.2157781954499995,
3.88055019286
],
[
6.13647936979,
3.4850221359800004,
2.23172991272
],
[
2.6980089345,
2.2047524692600002,
0.54211008588
],
[
2.2767681671899997,
6.98931160653,
4.9144509236900005
],
[
7.63094930257,
7.45708819922,
7.6901906677200005
],
[
3.7536588400300004,
5.338962004860001,
6.24334137317
],
[
0.52712908501,
4.353930769980001,
4.29246156966
],
[
2.62367014954,
7.49086027536,
7.59435142125
],
[
1.2000676006,
2.79508116338,
2.52049121808
],
[
6.01015952812,
1.0588778852299998,
2.28273199198
],
[
5.71079880745,
3.96926142514,
0.12824075418
],
[
3.47926998199,
3.74937250633,
3.36557101177
],
[
3.6717898663599997,
2.8154915202699997,
6.04565142951
],
[
4.6133121683,
1.1505683840199998,
7.617481747919999
],
[
7.097549470110001,
2.00497756822,
5.344999914430001
],
[
6.40525895163,
6.2874694432,
5.95465944436
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
456673633544811748802675437771544400908255466838673868579801811586761843887865582706027150541274035870351547288079144540537033633044708291360007868031637
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.044725902127062137, -0.13910188535482051, -0.374931800159768], [-0.12396116629679182, -1.2012800972586863, -0.7602097240611315], [1.1912810725988787, -0.2464156654681923, 1.0346725380003896], [-0.47522852239153884, -0.9053542187642367, -1.8153148280094482], [0.6918666861883439, 0.7772705438175259, 0.6499967667283206], [0.43971077323866903, -0.42981459275124334, -0.4259425096610737], [0.2673917628671566, 0.6968345739352403, 0.23096898499732815], [-0.7596955031992233, 0.1496660387418651, 0.72465649366879], [-1.2878440371523332, -0.8223013789156995, -0.6636616719126724], [0.05025789015947187, -1.0279305882799095, -0.5435818446815647], [0.3168058165922369, -0.27461965130214, 0.526393498151417], [-0.025809773500902557, -0.3768035640971143, 0.07764580748557108], [-0.5283166841749541, -0.06294320460188829, 0.9601732479688355], [0.5306466189002607, -0.04017093373227821, 1.4920961630483527], [-1.5573369064612472, 1.3493021719050304, -0.2021026826932425], [-0.06484787867439673, 1.4747689768854897, 2.7235944492570816], [-0.08935101696519024, -0.976235450811404, -0.391265511617424], [0.20046077548116925, 0.39014965234708293, 0.20440279260855848], [-0.31776689538314357, 0.6860986707803183, 0.18055580013755998], [-0.5128736032501233, -0.4507927470336553, -0.11701712777758183], [-0.06647487348147466, 1.2251564003188136, -0.7533063089900123], [0.20993066687407294, -1.3882801132376812, -0.5672154354948712], [-0.6169817305103587, 1.1385240690505325, -1.7519767017856143], [-0.7876315799641167, 0.49501985492466644, -0.8986642053508094], [1.1516151037529947, 0.7169215834639651, 0.5798678398021254], [2.1330554981286345, -0.4021058016073134, 0.02257378161691348], [0.3445506031965005, -0.04765284727304431, 0.2368408730194593], [-0.26872770866639445, -0.30790773879777533, -0.3792466274120408]]
| null |
[]
| null | null | null | -61.804416 | null | 3.097921 | 1.254474 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:06:12 |
8965032971217791238727029748387332537980332809118995585984267192360900533685362945080013618671076927113084539407301499484781232317515571590098633223166531
|
PO_8965032971217791238727029
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
12409103414511180349435688265577806630972890564080402089420865016894707235819821501216891699871141792821997382472856227261943643289132410619088074686305441
|
CO_1240910341451118034943568
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu46Zn22
|
Cu23Zn11
|
A23B11
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6764705882352942,
0.3235294117647059
] | 2 | 68 |
[
[
18.49633426454,
0,
0
],
[
2.9594117889600002,
4.31405199126,
0
],
[
0,
0,
18.53170974699
]
] |
[
[
1.6931176868100002,
1.9886207071500002,
4.12755943292
],
[
7.964187934780001,
3.91182984533,
4.48712991265
],
[
8.92640105742,
1.68969920339,
5.13332911443
],
[
13.19708170176,
3.60415046222,
5.47246807019
],
[
0.82003913805,
0.76885184684,
6.4063808068700006
],
[
2.33116227102,
3.0060904921300002,
6.52928216512
],
[
16.84576240853,
1.03893849587,
5.88672899287
],
[
4.763079842840001,
2.85884170011,
6.43667089835
],
[
6.037428018930001,
0.38914089049,
6.98766057429
],
[
7.581280749349999,
2.40424161472,
7.06168185305
],
[
3.52367851583,
0.5815126053,
6.50108761456
],
[
10.448398777740001,
2.3458575163099997,
7.013399743570001
],
[
14.60470839707,
4.2679712581,
7.5977116952
],
[
8.88635823383,
0.34083761393,
7.17671964108
],
[
15.60038138142,
1.96827914327,
7.78933197867
],
[
18.18910997365,
1.9363274360100002,
8.316339352970001
],
[
2.16714915164,
1.4394302330100002,
8.623928775989999
],
[
6.15560911834,
3.5241600669,
8.70204059296
],
[
3.5858885639499998,
3.7188601605100002,
8.44020910513
],
[
7.26419789095,
1.34264905148,
9.16892816829
],
[
11.473658048159999,
3.20530975732,
9.261867524800001
],
[
8.90191074586,
3.3777314992300003,
8.99238942932
],
[
12.64427165694,
0.88903852708,
9.71911878696
],
[
16.91574077501,
2.94897112675,
10.18568885609
],
[
15.47132040289,
0.80712192748,
10.10961966234
],
[
14.00230917558,
3.01846794216,
9.91930115429
],
[
17.99208150124,
0.73358219979,
10.31875041274
],
[
3.3986392825,
2.47653248469,
10.67163209519
],
[
1.76385806817,
0.16156832163999998,
10.7408114044
],
[
19.43379777889,
2.78029066623,
10.644040806409999
],
[
4.26032994222,
0.17865015520000002,
10.81978048811
],
[
8.51508765063,
2.0332091611700003,
11.17115930788
],
[
9.78586917374,
4.166210521,
11.358398005789999
],
[
5.81071800859,
2.18322025713,
11.090491565999999
],
[
12.68036152834,
4.13840226965,
11.71597878
],
[
13.79278154243,
1.71108853773,
11.83703860229
],
[
15.29697774847,
3.8308710561,
11.94549872021
],
[
11.016311534140002,
2.0427290554,
11.47326116541
],
[
18.03925763079,
3.7437791054400003,
12.6371701016
],
[
19.112597923430002,
1.50965202091,
12.78172009092
],
[
20.58250875164,
3.63957886237,
12.85410092098
],
[
16.51226977136,
1.58004843722,
12.26479883024
],
[
5.52558156568,
1.11914056199,
13.26626101097
],
[
12.152232298800001,
2.7351095339700002,
13.65432767215
],
[
14.91740966991,
2.31309087647,
14.163258360130001
],
[
17.46525933889,
2.42333961265,
14.58031862914
],
[
21.247588988780002,
4.24685180403,
4.13521133234
],
[
4.05950197895,
1.8343021104100001,
4.22202811096
],
[
5.57947824313,
4.10972087625,
4.11335103047
],
[
10.508481534320001,
3.7147907893800003,
4.97270801962
],
[
6.4505088769,
1.7745580271099999,
4.81070048107
],
[
14.32620783374,
1.17369871069,
5.18261136844
],
[
15.69485005946,
3.18730186401,
5.0393314039199995
],
[
11.87473188,
1.2927212015299998,
5.21682795326
],
[
18.378952222400002,
3.16418212088,
5.8572908763600005
],
[
12.90018165414,
2.33570790145,
7.64254886241
],
[
19.59693775622,
3.9907989290400003,
8.24195823385
],
[
17.058687358020002,
4.15808765405,
7.90989966635
],
[
4.72659838046,
1.4833889664,
8.819787767229998
],
[
10.09851752888,
1.00371118298,
9.31435129966
],
[
4.54560926292,
3.41420237807,
13.011049527410002
],
[
7.14306927565,
3.34283227608,
13.0247393364
],
[
3.09111865249,
1.2292622956900001,
13.136501518800001
],
[
9.81497920051,
2.91096034284,
13.487192408470001
],
[
10.807678210119999,
0.51188878741,
13.86555925524
],
[
8.11453770402,
0.89498118479,
13.5276691572
],
[
16.31853807166,
0.17999955655,
14.732171261060001
],
[
13.42561208098,
0.34838896972,
14.18745233257
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11926065092135286889573653665329894385620677932231026276595035712688258599812629354065524660084224789728987007441957287298244131186940460359495388504272452
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.9444062079010025, 0.203883943758893, 0.5461925439974731], [0.5065908527593275, -0.2950409043911052, 0.6152513773100371], [0.453683696719304, -0.23034060710407617, -0.3719827435167238], [0.0765227491231633, -0.13674366848210895, -0.3965645575993893], [0.41456794419566156, 0.6862303113209669, -0.45641060995000376], [-0.12121111312730612, -0.8827531834416422, -1.200849180176407], [-0.0010911766689694618, -0.02783117570906417, -0.17954998413166728], [0.9880023667944521, -0.411833831872895, 0.38408595994346], [0.19204606529690146, -0.10003395537133565, -0.4484525278911105], [-0.005723792413901545, 0.9085783835684019, -0.6627304179317565], [-0.18371877265915806, -0.06371916388250795, 0.28925283436946514], [-0.3292119091066371, 0.06494609485902121, 0.5820846459378122], [-0.42463947399699803, 0.19444490561770378, -0.2567710451853021], [-0.3981108197311476, -0.33957963012443276, 0.4347439139334966], [-0.2546766236147495, 0.3702899284393216, 0.37420366341930583], [-0.16479801604524133, -0.14453771408605337, -0.6939693352926871], [-0.1403858948470056, 0.5117937394401159, -0.1354807420452621], [0.13577693326172127, 0.2664270845302166, 0.19777911368631737], [0.23143795442338858, 0.23024084825686597, 0.7818753916359149], [0.2510050866607241, -0.8776932501604642, 0.1770097330738402], [-0.6521014727161114, 0.6889006602568567, 0.8843842920156153], [-0.0638081240916181, -0.1568188509310099, 0.46201458890308067], [0.05517487004103926, -0.22323510323422696, 0.4847868597726907], [-0.4336095427121268, 0.4822568931321018, 0.12372513892117593], [-0.5934345288018528, 0.036841867872283725, 0.27493281180704215], [0.631843741861233, 0.3314096890704333, -0.9336996153352093], [-0.4817298167486458, -0.8468024603230454, 0.8612592656347362], [-0.8223785120449859, 0.026635097984265416, 0.30411998792895856], [0.6105755670127048, 0.7217274916393602, -0.03455512769937741], [0.05631181236671856, 0.15419786719786316, -0.26377473332449347], [0.37723859494628875, -0.6853875033282991, 0.08494003041174064], [-0.37215757860977267, -0.01570019135578492, 0.07393416130431679], [0.23723785152485255, 0.6853453372176226, -0.5605243936397201], [0.6935697856829843, 0.2853339571808618, -0.4662625674433053], [-0.3218636929899672, -0.15429402649904, -0.5961434443023857], [-0.07752085181612735, -0.48423047280010595, 0.9185475834182186], [0.01807383485435374, 0.13328296208146592, 0.04068721147763416], [0.7907086776017761, -0.5326428242861888, -0.15732278737568003], [-0.10277012457754983, 0.22827909566868573, -1.0620203460992599], [-0.174385664015522, -0.37979478685083506, 0.026218064865257764], [0.16235906649721013, -0.11368909035931117, -0.5691885009420133], [0.0938159967091402, 2.3191360872065376E-4, 0.2816958445828604], [0.6160427632165141, -0.2914315881613707, 0.0447670397960148], [1.0485601008179477, -0.3039086431547143, 0.32808987918595317], [0.04569675111434505, 0.5406425582348966, -0.31435503996438185], [-0.05244795681033942, -0.18588672781296356, -0.16218011763726603], [0.47251960689100586, 0.05234819796312921, 0.17383904723931345], [-0.007986878427160076, 0.5858898803159338, -0.3474497804159396], [-0.656826648216187, -0.5848017889721357, -0.046657829905251705], [0.20091688938568195, 0.22789600112656402, -0.20512784402384918], [0.4168629119023584, -0.025898733710012698, -0.24053503569140872], [0.13407486220880474, -0.32397868339499614, 0.16763497254038953], [0.4953006195152683, 0.4214657028372999, 0.3534949608685339], [-0.6030797695086672, 0.1254837742689024, -0.11134578589159494], [-0.08895198157634938, -0.28833495013095883, -0.45815073334670153], [0.868983377201461, -0.5616546510941945, -0.5035435799316588], [0.08941786567723832, 0.3908217390135971, 0.6050965437290716], [-0.2132257941571815, 0.25365486676213767, -0.0018799914711368295], [-0.02237323548076923, -0.29164396137733883, -0.5850887242130807], [-0.43765388979103576, 0.19031365521313232, 0.20800902351312153], [-0.20571405580642468, 0.03481583767636493, 0.29805783818792136], [0.34291589507649395, -0.8910984738095523, 0.4680227454536175], [-0.4313145750054299, 0.6088976643402979, -0.11046184022997454], [-1.0495983127381405, 0.16504792738412877, 0.4052338071103017], [0.10539882162362518, -0.14596210587353944, 0.14954673950190236], [-0.017088073462075488, -0.14498765734022317, -0.026491116142931086], [-0.4447007724826274, 0.1901028246597499, -0.05796297555430619], [-0.5185387744857674, 0.14363268536909474, 0.2119669814872299]]
| null |
[]
| null | null | null | -185.817472 | null | 1.495321 | 0.69332 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:10:30 |
11289449447972405300051887377134131895644893919644592657228308827300566541652422493452282616696664385369660879877296523388188172128936381571968780374959235
|
PO_1128944944797240530005188
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
12416097704137075147745693195770925824162741306265810254896416871400697623225200957927163938201191333013869506478164604436554026202215456379922200192540575
|
CO_1241609770413707514774569
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu170Zn65
|
Cu34Zn13
|
A34B13
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.723404255319149,
0.2765957446808511
] | 2 | 235 |
[
[
28.9802725696,
0,
0
],
[
0,
28.37630169242,
0
],
[
0,
0,
20.0878764262
]
] |
[
[
17.63143150043,
9.377191068410001,
5.50139817678
],
[
20.660070224530003,
13.45720923965,
5.977890314660001
],
[
15.70934950926,
10.90507852874,
4.73350943208
],
[
17.20448091329,
12.93612864775,
4.95361002169
],
[
13.77212247235,
12.4094123208,
3.99866249926
],
[
18.70942855067,
14.99919926703,
5.25952195362
],
[
15.281689824939999,
14.441277372390001,
4.23754887237
],
[
16.80178250806,
16.48397996894,
4.479689684029999
],
[
19.233700079880002,
6.26086242364,
8.16959857087
],
[
15.813877842070001,
5.68300113964,
7.19687070124
],
[
15.50043042966,
4.09794139623,
9.155539990189999
],
[
16.98919054261,
6.15510110842,
9.417450854570001
],
[
13.54849227215,
5.59949171727,
8.4294191861
],
[
22.26222767681,
10.36196829833,
8.67918014656
],
[
21.94887022449,
8.744697550929999,
10.6562489198
],
[
20.75359167574,
8.3145877771,
8.46272029471
],
[
18.811612629370003,
9.79634158657,
7.68285098273
],
[
18.522602610819998,
8.18725191559,
9.68454236178
],
[
20.008658629299998,
10.25392093847,
9.94478102684
],
[
15.35835169693,
9.25109877285,
6.71230861411
],
[
13.83864002125,
7.222070109980001,
6.43395092857
],
[
11.92173867291,
8.73508769661,
5.72056741487
],
[
11.5914105142,
7.11993894898,
7.66917175728
],
[
13.14827041528,
9.191492275569999,
7.932257394600001
],
[
9.659988548980001,
8.611847665079999,
6.96768943431
],
[
24.98161007034,
12.842040977149999,
11.15984021185
],
[
23.800402338020003,
12.4041205508,
8.97430745123
],
[
21.87600784336,
13.9393688632,
8.20276209346
],
[
21.55970816692,
12.30857764345,
10.19563209192
],
[
23.08228798194,
14.3568895162,
10.41727787837
],
[
18.106939369090004,
11.781718438710001,
9.200922209709999
],
[
19.60094891788,
13.86431039752,
9.45261995799
],
[
16.88299001048,
11.34240098508,
6.9464006436
],
[
14.95683864818,
12.84996804861,
6.230858087740001
],
[
14.66443131329,
11.22546874339,
8.17199045091
],
[
16.1453490231,
13.266049340170001,
8.42050255365
],
[
13.42719961198,
10.764380947980001,
5.9923685973800005
],
[
11.52058017275,
12.29555988925,
5.238799382300001
],
[
12.71348800854,
12.75289052796,
7.47210095071
],
[
9.96315934405,
10.23239930988,
4.9803705025800005
],
[
7.764508285600001,
10.13179217864,
6.18632255142
],
[
9.24244143713,
12.18661822026,
6.45536142999
],
[
24.56802120245,
16.44249778391,
10.692931469440001
],
[
23.37658977049,
16.00060853006,
8.42649812906
],
[
21.43750003054,
17.53116833424,
7.7342023188099995
],
[
21.099419428780003,
15.90519791696,
9.68458998771
],
[
22.6570307612,
17.961817868609998,
9.9159302968
],
[
19.93989736992,
15.42992817795,
7.4828802861999995
],
[
17.97427998696,
16.94936997336,
6.710800459660001
],
[
17.66390180115,
15.369258034900001,
8.672517808130001
],
[
14.21683223961,
14.828312138420001,
7.72126923293
],
[
15.74132767537,
16.86590817692,
7.975761035770001
],
[
13.01905068365,
14.35745044382,
5.4475597088
],
[
11.06932977777,
15.866160529670001,
4.73250928755
],
[
10.755088599859999,
14.27484062235,
6.72473898184
],
[
12.286849635829999,
16.34794972932,
6.97406072539
],
[
9.58226832299,
13.84213258945,
4.495887792
],
[
7.34573877488,
13.73086783343,
5.7197524822900006
],
[
20.722618945929998,
19.448641193740002,
9.199149466760002
],
[
19.503030005800003,
19.04829762616,
6.99774139614
],
[
17.554261618519998,
20.54202141937,
6.2510197314400004
],
[
17.274358736139998,
18.91728927627,
8.19155941637
],
[
16.04658871959,
18.48316834078,
5.949309464890001
],
[
13.821547604150002,
18.37534852703,
7.19280133011
],
[
15.3261301094,
20.44757920018,
7.4591519895200005
],
[
10.33493793717,
17.809107969950002,
6.2052300456300005
],
[
11.8671117312,
19.880222079630002,
6.482688130270001
],
[
16.791019047880003,
22.48364062538,
7.730011236969999
],
[
13.38534171128,
21.97287898498,
6.72917877687
],
[
18.18975027782,
6.57392882861,
11.64269834904
],
[
14.770107960190002,
6.026611641050001,
10.633250887380001
],
[
11.32323948591,
5.49860941399,
9.657019866010002
],
[
12.52049186487,
5.95540029216,
11.87154094269
],
[
17.74891937797,
10.18860991313,
11.14959005336
],
[
16.28276041469,
8.11544788846,
10.90487744148
],
[
14.32830866643,
9.61297117253,
10.165590713630001
],
[
14.0277414222,
7.99173159763,
12.147157491369999
],
[
15.530249553610002,
10.07911260829,
12.38647249785
],
[
12.80875045208,
7.57586197687,
9.886000045680001
],
[
10.84723948264,
9.10678162141,
9.17928945395
],
[
10.58247106246,
7.46638054734,
11.12665023041
],
[
9.35646849709,
6.99875212421,
8.94448832728
],
[
7.41080108703,
8.55601949158,
8.182198275240001
],
[
7.08382261873,
6.9405796966,
10.164288938210001
],
[
19.27729897291,
12.20207018866,
11.38840234169
],
[
17.37735774742,
13.74354162258,
10.659752071540002
],
[
17.054438066710002,
12.13937858947,
12.63688963779
],
[
18.57610240552,
14.200321917210001,
12.888470967129999
],
[
13.89959062811,
13.19902907312,
9.64968018102
],
[
13.60227253066,
11.5757997927,
11.6272887148
],
[
12.39106046244,
11.14858990883,
9.43377067325
],
[
10.43996898813,
12.67682133421,
8.67403125435
],
[
10.14316948414,
11.05429056743,
10.66369973196
],
[
8.92476060872,
10.56920988684,
8.43071037798
],
[
7.03046041005,
12.10885036834,
7.68160741678
],
[
6.70756189642,
10.5133711298,
9.633111649149999
],
[
8.2389683838,
12.56484218924,
9.89983802423
],
[
4.74556937591,
12.01267774036,
8.92379221481
],
[
20.39634957481,
17.839921946660002,
11.190431934220001
],
[
20.08889244604,
16.26206959399,
13.12762192874
],
[
16.90592983343,
17.31177155004,
10.16163776144
],
[
16.61352249854,
15.70950826236,
12.1560423732
],
[
18.14836863642,
17.7519303951,
12.42053032957
],
[
15.41396819963,
15.27089990591,
9.89311218456
],
[
13.19312874957,
15.136578908,
11.16795249526
],
[
14.68760926589,
17.21694832341,
11.41192955111
],
[
11.98842026668,
14.70861230102,
8.92704136159
],
[
10.046351260220002,
16.23317123802,
8.16611129444
],
[
9.715509799820001,
14.61601161779,
10.17753953029
],
[
11.26026213114,
16.64877097851,
10.4088586723
],
[
6.56848888905,
15.68421889353,
7.1792385236000005
],
[
7.79046970922,
16.10589887775,
9.42539909311
],
[
21.88398783252,
19.90607766785,
11.40710874864
],
[
18.46136095661,
19.35640035087,
10.41043032799
],
[
16.53211920063,
20.88373746712,
9.705381352040002
],
[
16.18468804128,
19.26268839594,
11.6797301555
],
[
17.69353042138,
21.29156888925,
11.87964793433
],
[
14.98530837078,
18.80144184743,
9.430071726020001
],
[
13.02486104711,
20.35803186824,
8.70743819836
],
[
14.26329927198,
20.808657834359998,
10.943798409829999
],
[
11.53528070981,
18.27346078745,
8.461169806100001
],
[
9.59476219196,
19.77204771729,
7.6739502255900005
],
[
10.830369319879999,
20.23416211608,
9.93726142167
],
[
8.10617141565,
17.765059276469998,
7.46662926053
],
[
5.874769592670001,
17.639930083050004,
8.690102359840001
],
[
7.38449040659,
19.69857149084,
8.95371188239
],
[
18.01679935891,
22.915020424010002,
9.95692034722
],
[
15.772660245540001,
22.83703031775,
11.17730834462
],
[
14.60658168365,
22.38280065626,
8.93022171536
],
[
12.311387573320001,
22.30668912835,
10.143841538930001
],
[
11.09757195426,
21.82875233726,
7.96337829397
],
[
8.87762152156,
21.74282986777,
9.15705872818
],
[
15.19957742985,
8.44927919891,
14.34539049999
],
[
11.78324776024,
7.9421000868,
13.35911040739
],
[
9.85557236818,
9.451471643900001,
12.61207123649
],
[
6.3715080425699995,
8.89913256661,
11.65924042206
],
[
16.29808008884,
14.09211051248,
14.0910309914
],
[
15.97925094634,
12.47902026338,
16.08920863517
],
[
14.80244067489,
12.02429846728,
13.889927856089999
],
[
11.37115117149,
11.47855822718,
12.8568314743
],
[
9.39111900705,
12.971477671350002,
12.1208521027
],
[
9.09245150825,
11.41251164581,
14.084410987130001
],
[
10.61585154762,
13.45833109489,
14.33091221727
],
[
7.901369333110001,
10.924568117649999,
11.88855927501
],
[
5.94400181958,
12.43263260756,
11.16569820124
],
[
5.65852141162,
10.87693160411,
13.09881882463
],
[
17.839472146210003,
16.151111760630002,
14.38479831118
],
[
15.8649910485,
17.664108180179998,
13.64227831186
],
[
15.54105005618,
16.07344974411,
15.60094760081
],
[
12.4461901223,
17.13976256619,
12.61657982453
],
[
12.142500733770001,
15.49839838998,
14.593357550419999
],
[
10.892367697200001,
15.06029804345,
12.39846894044
],
[
8.97107947153,
16.58652917977,
11.62143072541
],
[
8.65144068822,
14.94303242025,
13.59483759381
],
[
10.193499508610001,
16.99334987383,
13.884757796799999
],
[
7.457807879940001,
14.489580648950001,
11.386010461649999
],
[
5.54917756811,
16.02772885131,
10.65390995746
],
[
5.1916073774400004,
14.44276965153,
12.63495814174
],
[
15.15390945475,
19.63948887879,
15.102521076279999
],
[
13.92271037124,
19.16982841598,
12.90261057657
],
[
11.98852081031,
20.685412511059997,
12.12945122895
],
[
11.68768897758,
19.04702230959,
14.12023097826
],
[
10.51260911492,
18.629051856140002,
11.91418202535
],
[
8.54773257976,
20.12379166919,
11.14283775484
],
[
8.25899773325,
18.5158503123,
13.10523774164
],
[
7.03648244431,
18.093328936650003,
10.90823242366
],
[
5.1234123374500005,
19.5870103957,
10.1705702692
],
[
4.81779145287,
17.985101656610002,
12.147067531280001
],
[
13.53996193891,
22.71945248012,
12.3799900796
],
[
6.6093678123,
21.63985202357,
10.39376125249
],
[
19.14413158086,
11.396969717320001,
5.699119871060001
],
[
18.90538808554,
4.62014913514,
10.17746015374
],
[
20.4601524457,
6.7075301458,
10.43115819108
],
[
23.48177957455,
10.786209499229999,
10.93273861053
],
[
17.29664767138,
7.75423166826,
7.43097860604
],
[
15.07480807679,
7.656550885830001,
8.702008842340001
],
[
16.555418863939998,
9.70423832972,
8.91664832531
],
[
20.34199780514,
11.87888062768,
7.92881245233
],
[
18.41177177994,
13.40246058723,
7.21503205588
],
[
11.20233841672,
10.67136750669,
7.17773036915
],
[
19.207299439350003,
17.42940230537,
8.91954821527
],
[
16.44346088605,
14.9002484598,
6.469617458369999
],
[
14.5420485485,
16.43878825314,
5.70231080837
],
[
8.821941517620001,
15.77762921757,
5.96924885425
],
[
18.75175212713,
20.95522927982,
8.44830022146
],
[
14.13619095658,
19.99779991726,
5.2146477440200005
],
[
12.618331400399999,
17.90854032825,
4.98367256706
],
[
16.69865120253,
4.52649009791,
11.40773846927
],
[
15.9496593685,
6.5080304168000005,
12.85594774871
],
[
13.212909385829999,
3.99866249926,
10.38842185656
],
[
9.02206038371,
5.4403417345200005,
10.90732223922
],
[
21.215970663030003,
10.73257741028,
12.144188808400001
],
[
19.703651590040003,
8.62477016742,
11.88727866667
],
[
17.43693249408,
8.526761295250001,
13.113752199570001
],
[
18.999877930660002,
10.61974099857,
13.38417752188
],
[
12.06733114092,
9.50667009677,
11.402949417419999
],
[
8.610318343549999,
9.004629293330002,
10.37136119008
],
[
22.72677099803,
12.75248835344,
12.3725816016
],
[
20.82472893985,
14.308427486540001,
11.65790160425
],
[
20.51012792158,
12.65616226413,
13.65041176235
],
[
15.84666035722,
11.66918894966,
10.43669867427
],
[
15.08069252503,
13.63292775427,
11.91639927698
],
[
11.66832109938,
13.07621238319,
10.932881488320001
],
[
22.28638989863,
16.34290138074,
11.90505901387
],
[
18.86310155147,
15.77257028545,
10.90805779525
],
[
13.462411049560002,
16.7806789293,
9.198498579050002
],
[
8.52140073224,
14.14497000301,
7.94820149761
],
[
6.26956738529,
14.052528072880001,
9.17580217752
],
[
19.961381956119997,
21.42766792188,
10.651449284409999
],
[
19.663698726539998,
19.80502073616,
12.6387576326
],
[
12.764130247439999,
18.74015785906,
10.65404754348
],
[
9.32585031587,
18.174240099949998,
9.665798912440001
],
[
13.82981864066,
24.37763919316,
10.40297951583
],
[
16.70955224873,
10.51022781842,
14.61819182703
],
[
13.298318553629999,
9.98966052821,
13.606161981609999
],
[
14.48318819079,
10.418288606439999,
15.835621725000001
],
[
11.02533929376,
9.89738793472,
14.87099026347
],
[
8.33589773489,
7.3859879775,
12.35609244628
],
[
7.5759096028,
9.317521069889999,
13.84392120771
],
[
18.24425021705,
12.56158245892,
14.88046782354
],
[
12.83969143127,
13.53481833847,
13.12372189425
],
[
12.53721914984,
11.94590089473,
15.08401046482
],
[
14.069408819180001,
14.00725168876,
15.3857683573
],
[
7.161018959490001,
12.90137759416,
13.39560774508
],
[
4.42821134547,
10.42594050586,
10.90463931183
],
[
14.38450197206,
15.59129012056,
13.39306769548
],
[
13.62142873806,
17.584419415750002,
14.885368002560002
],
[
6.73044880167,
16.46008762739,
12.87298195634
],
[
3.99866249926,
13.94749173015,
10.40423895709
],
[
17.376008346069998,
19.700677615300002,
13.86002935559
],
[
15.46099086785,
21.21437254849,
13.15365743714
],
[
13.179428357039999,
21.11982978567,
14.386290590320002
],
[
9.76699872192,
20.61471975563,
13.3762186998
],
[
6.31777011822,
20.060327471580003,
12.39923095532
],
[
10.0735192074,
22.18207852839,
11.409267790800001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5191635647200868852728242915572006463442148748079461344481743869532084048374959978820675449807436678143304091470263917163895556928505797835798063468777954
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.27505571059303824, 0.3184965747861915, 0.32261085590231997], [-0.356915558041948, 0.15638073475666397, 0.3186277011059781], [-0.12474895265723537, 0.0846227561399432, 0.33633798181096264], [-0.03330402834235446, 0.001746808267902574, 0.0027392545313856377], [0.13390774042868453, 0.006914213709219314, 0.6575378156682061], [-0.032418025797286414, -0.048433948762283054, 0.10539676474017756], [-0.047878076010560155, -0.05993089879282934, 0.23114999074071987], [-0.08461195750184312, -0.12492173086683657, 0.4544935945768095], [-0.10177870675579058, 0.2147478879084301, 0.4062735616930803], [-0.26913085782213053, 0.30371581033149864, 0.38685658194742206], [-0.125356761716011, 0.4419234656074606, 0.16177491159808227], [0.15291899991429714, -0.37832257252319157, -0.5444976720366234], [0.011963862573159047, -0.019247801082090444, -0.3617708314200864], [-0.0899788806375803, 0.04656218482493676, 0.29818073697391745], [-0.13022077684880184, 0.2753688710979404, -0.14478299743718365], [-0.09869800957209783, 0.03094221192360953, 0.11675076137111332], [0.379901744790112, -0.12380895692166698, -0.04884686811439544], [-0.27892676524148413, 0.16914112544491902, -0.30833402789229725], [-0.016528086943457324, 0.048028742723099295, -0.5525128326111883], [0.03216194380805608, -0.014911890774479464, -0.54600845292891], [0.009787165664701116, -0.03670097135612085, 0.37477599123860983], [-0.08427411439556935, -0.02172120342786948, 0.25360395889680876], [0.10295472986697492, -0.013908131652034415, 0.07897815373877555], [-0.11237011384851633, -0.09801409582575975, -0.10994813358892813], [-0.06768689205299258, -0.0954908140563756, -0.2502039305578709], [-0.6102577785200455, 0.03423785342757998, -0.1763808409597263], [-0.38950173406107846, 0.03253475393293961, 0.21156074700632232], [0.09481718472727571, -0.046459854873417, -0.05286910369624234], [-0.41262778888368146, 0.28442687158045554, -0.9016651983009064], [0.4853684435675091, 0.3135065755422331, -0.0809280792471319], [-0.10155193535568903, 0.03745893290657371, -0.23837993605915092], [-0.012316103863566248, -0.20334401185388923, -0.052138910072332526], [0.014339048734313591, -0.22943763527056515, -0.25093566684436647], [-0.23707381506990377, -0.16189575350063076, -0.5390376749248807], [-0.25307379718818124, 0.17583885217127493, 0.06909894253979283], [0.060799932049454414, 0.18485468654311357, 0.1553137264682042], [0.2865737436789228, 0.10689983231953558, -0.5388366145678747], [-0.06860786161667039, 0.06867213922440892, -0.15024196610720242], [-0.029116727863834985, 0.09579677546921106, -0.0873527546958145], [0.1603669748781773, 0.12369171456515188, 0.443850765397893], [0.2788650587380551, 0.17215394547483986, 0.5001996016666689], [-0.06867471032871847, -0.03987114296978566, -0.551802693600893], [-0.8194412824817655, -0.2735408159338563, -0.24434695494073508], [-0.4657699438575971, -0.03320272683255852, 0.5799568000112355], [0.009646783369400143, -0.10157301841102725, 0.12226783699852774], [0.3724069757277982, -0.17598077712916163, -0.6206815496117891], [0.002432778897688277, -0.13056067683852327, 0.06932314283558486], [0.22994979924902584, 0.1279998569462198, -0.49168358997260514], [0.24082094249062974, 0.26420565040677263, -0.3293096110703997], [-0.09059080346325121, -0.03818501276358826, 0.12931471969011937], [-0.06520114840652774, -0.23052469817263938, -0.18074503341474224], [0.023743119856893004, 0.14694992414926533, -0.13000583252852416], [-0.077505939411132, 0.025160826773174255, -0.11085213386416294], [0.07702514290524773, -0.01721302913151921, 0.3347048163535418], [0.46335053470231846, -0.1587728902062615, -0.3354206117933182], [-0.030673788633693383, -0.39121357531037126, -0.21186002354795297], [0.17176879404927056, -0.12593988817341506, 0.4662605105598577], [0.17037782661780854, -0.025374742651728118, 0.2597046752024891], [0.22709381658198705, 0.09849900609853932, -0.014121019088864463], [-0.05878675737508332, -0.08542185535934874, 0.00151797998435337], [-0.17075063674269209, -0.2439108956498368, 0.3373319707370315], [-0.4299374915372395, -0.08512669258461336, -0.24031494916251195], [0.2575927701226316, 0.004241807889881758, -0.05116600420160198], [0.08834417251757373, 0.14578315701359534, 0.26086064370005896], [0.024310819688439796, 0.15436396053625953, -0.20484090878290434], [0.05413820078343209, 0.2251017249629542, -0.010020107715145585], [-0.06092077395200286, 0.10586779104968558, -0.0036370841562775695], [0.029173806379506808, -0.37672283142179475, 0.2317809397382814], [-0.05473983919186482, -0.47435486114715664, 0.4333287781215248], [0.08864293483834247, 0.04603922220837599, 0.3220045895061301], [-0.2598476286020996, -0.1795196451008147, 0.39223893170901647], [-0.11072872085730497, 0.27657780434428686, 0.10823372123532576], [0.0329111636038565, 0.3298058342021412, -0.16248813593354913], [0.1386210888489362, -0.061009734161113, -0.16533074885817833], [-0.025218933730569895, -0.03326597599857325, -0.3064879749980464], [-0.14085280738961833, 0.023965777490099312, 0.04857587372016975], [-0.18909289488696196, -0.33502671861309646, 0.12907972075622728], [-0.07180477271515444, -0.0896451512982018, -0.18347091820371825], [-0.057462124434807485, -0.09810305603486989, 0.027670224579286872], [0.22559794809469572, -0.2743537991165334, -0.13547714249922874], [0.19002466308873983, -0.27348168053473687, 0.3676478616508366], [0.046022767140794923, 0.0791858989669865, -0.3263379287094315], [0.25398962454324, 0.002093907349690692, 0.07124889996343153], [0.3217536497255188, 0.36608771555580677, 0.016275090279398427], [-0.16128588755840748, 0.2786177185034772, -0.2859165694174039], [-0.28084378061467835, 0.055615043098832785, 0.013550748153008132], [-0.18549077774929415, 0.05217901929956137, -0.2282960649571287], [0.09141407106316643, 0.0991469243845438, 0.4044789308850203], [0.15262692246473322, -0.06388577144176626, 0.07485410242627079], [0.08964412285647798, -0.08702776711108844, 0.11722384456406898], [0.06549785384384885, -0.17681587180890074, -0.21598664596476724], [0.03402702287419756, -0.2915560296099525, -0.015225051279381632], [-0.12857012788207614, 0.006555801768469212, -0.06520011996480393], [-0.07653406198212528, 0.28911399473674987, -0.36678499904455447], [-0.23235172489499964, -0.24568495762342057, -0.09839873303046717], [-0.37224859570233043, -0.049957070955255506, -0.12767795468666518], [-0.2983555720669663, -0.24453001756757448, 0.24135007575753337], [0.40621494051482276, 0.05734796740346383, 0.3185356555716965], [0.21692972702550714, 0.2991037634210429, 0.216706040950577], [-0.25084207864749913, -0.02025515975056885, 0.03643717605396187], [0.12349476797504098, 0.02804406314589422, 0.1636857563209336], [0.07364619762164815, 0.06852095829100788, -0.08239000915753726], [0.04951895478090962, -0.08382417114139958, 0.22271882548887104], [0.05168999525988656, -0.2624778683107607, 0.19269398358290593], [-0.2416838050969119, 0.22103886593301653, -0.06972320666614953], [0.14970203420219866, -0.005727906180796812, 0.06794914469256581], [-0.10623185941991667, -0.05408883558068888, -0.10624368649974056], [-0.029442229669422948, -0.10870269066138616, 0.29315782759479697], [0.11519010105522157, 0.09125671947942247, 0.09890009837082779], [-0.24226795999603976, -0.15755881475129596, 0.12658986334286718], [0.30377700261406576, 0.07188601961133595, 0.22831663379160502], [-0.3267868435218774, 0.08593710466298088, -0.043284026830271195], [-0.42384191744017824, -0.32440188716434665, -0.33536353327764634], [-0.5189084992854794, -0.40983197005748595, -0.006213844895300177], [-0.36800473092900104, 0.07309598129940624, -0.008369972969281776], [-0.11265704908946117, -0.24459172407100346, -0.45978852679187954], [0.07964818352184208, 0.3173087245951832, 0.15282181217139645], [0.23615593083139744, 0.4113874881647586, -0.16295299159271426], [0.3275350348759541, 0.24286188509154388, -0.26704877755226375], [0.009685864154905174, -0.29419603951498985, -0.29441766870647235], [0.11770206996564374, 0.14635291372858975, -0.45965174404261194], [0.1134690038304144, 0.15448274555536037, -0.02372615056845003], [-0.1976330749615354, 0.22667266969608413, -0.33512699168116855], [-0.17387607114137085, -0.10270996073670656, -0.2059799079920313], [0.3435710124545651, -0.049552893357795565, 0.14202111718787405], [-0.2522849823860139, 0.1428767807020895, -0.22946077520935104], [-0.22354672107654344, -0.39800077646669924, -0.02768308010083458], [0.02730307088388433, -0.07765609190280924, -0.10049315460101979], [-0.16451005236257266, 0.05480977322908435, -0.00743974743008962], [0.03382596251719141, 0.1521687516767729, 0.10900710941163588], [0.16733672444048273, -0.3027650159578302, 0.05816095058614089], [0.03578514400106212, -0.409522923319479, 0.266037819337752], [-0.009887952953635145, 0.0729771962803054, -0.10287296874993151], [0.010786811020250895, -0.06283418977916373, -0.1589826923179201], [-0.08521770967717114, -0.34954882997424935, 0.46697990554566743], [-0.17912369503714531, -0.04045118410201824, -0.07799496345080682], [0.555234603633269, 0.13283867525677714, 0.690974512992933], [0.06762569977042548, 0.08938701242552381, -0.4326957722405157], [0.06779796375916478, 0.24713506045400205, -0.2715147857379375], [-0.43046971012931456, 0.16740511581511652, 0.06499700272435013], [0.12075705610624107, 0.21752776588790648, 0.26075368576078206], [0.12206780508324538, -0.12043309696323883, -0.013680846031070937], [-0.2467936178016949, 0.04804879733671372, -0.00994194614413552], [0.054977923450928376, 0.31607665141005087, -0.04282174227541562], [-0.16288408599721854, 0.14176914896553897, 0.1481588573956118], [0.28784798297473163, -0.14009793116433694, -0.20761872987893312], [-0.27510867534181477, -0.06818105830128648, -0.2804288043791183], [0.359024892017496, 0.00648895305642113, 0.41481991241799665], [0.08122992689307208, -0.0737120178919724, -0.3565319492789644], [-0.27468495735160237, -0.2711116365822014, 0.283767640435489], [-0.24155062189367763, 0.17447976643325122, -0.01214075454965551], [-0.06226186195985977, 0.21557578349610249, 0.07665387544294992], [0.09006269863807136, -0.13498966112213964, 0.3200299813964021], [0.2102006328265748, 0.040784913441396745, -0.05047489136319718], [0.007563160436947618, -0.056407971667895414, -0.18501975143978613], [0.1581671380309335, 0.02095707122707371, 0.17610110481084817], [-0.3875559223196174, 0.06552202222435854, 0.03816392970825002], [0.40227086650398597, -0.041611780587345326, -0.4487775154758366], [-0.11660009465857418, -0.21558606791334067, -0.3616026811982424], [-0.03850280125624761, -0.16368369943748598, -0.0641238557008298], [0.14486887232112233, 0.4742196210604747, 0.38451379170056776], [-0.12028191602983779, 0.0780798098930217, -0.040688754140219885], [-0.07936999003554968, -0.17935406598328021, 0.06413414011806796], [-0.07532718561922644, 0.6070176728691611, 0.2192488631127137], [0.15350469747601073, 0.037729927300799396, -0.021934090864699524], [-0.33561652994170527, -0.2422731022046588, -0.09773693078119117], [0.4272146920734349, -0.06116194353623786, 0.1949349580991024], [0.5050065382837879, -0.11369011880103498, -0.3763129973948538], [-0.1017118580437425, -0.1302300328243162, -0.11523998047882668], [0.3826888218616551, -0.5654316033249112, -0.08199200221042023], [0.01994199924566668, -0.1868848305059276, -0.3518129444292318], [0.13196912777929015, 0.128413804740056, -0.2709419436977717], [0.35504996475494466, -0.2911096859018161, -0.3426618699707112], [0.49566365944377555, -0.3936278422570309, -0.3519276156814373], [0.5791998669025066, -0.4794106806614392, -0.7151475214903814], [-0.5841564417904409, -0.3242085401202691, -0.20873767447444563], [0.2806375780490531, 0.4404749054394648, 0.05709085697250967], [0.7279063695160507, -0.42997348699757304, 0.0504939175350878], [0.010360007704866987, 0.1527107404652243, -0.041108872584398985], [-0.08766694364244047, 0.10541784779551579, 0.012283193728404116], [-0.052818195830913406, -0.013350202016863887, -0.1675326425888698], [0.1626537150510836, 0.09568313265872933, -0.30107271510128986], [0.048325962381282304, -0.06707188390215023, -0.5278158330554554], [-0.2907368757769325, 0.4376718875212026, -0.6453507812409789], [0.3508539225217727, 0.51011069455909, -0.5220488460891536], [0.03409695691141709, 0.16691300645027027, 0.27732393881491585], [-0.6060504234279116, 0.1310440444487171, -0.22761369387337635], [-0.19544712207756312, -0.12585915549809545, -0.0015488332360678694], [-0.24003675567621952, -0.30657076455681365, 0.2899927981897512], [0.14001308472212204, 0.1500738158853584, -0.11062896201009474], [0.26114860738272766, -0.09673471432133185, -0.2968946705982847], [0.28540491965980513, -0.7598934782310579, 0.34166376727774717], [0.30335791261161044, -0.14975705583442286, 0.5592218721965063], [0.37988580394339283, -0.09665706697118369, 0.5868797554751073], [0.011577168485003989, -0.4847765753554526, 0.4530769161022521], [0.12448772845938597, 0.03481583767636493, -0.4550175856350941], [-0.1469416966154748, 0.06846799354223132, -0.15219086317383496], [0.6178193962944073, 0.36034798229518605, 0.5368275536603988], [0.09846095375475808, -0.2275046790506518, 0.2909626187353103], [0.06727911490949928, 0.34664965275481024, 0.42840665603133843], [-0.08881982681483894, 0.19568366367404094, -0.29234278752867227], [0.4938736566234727, 0.15981110212645439, -0.31074572373464737], [-0.27704368844517585, 0.2969959721080807, -0.6660615406751986], [0.6379094911483036, 0.3606020074009688, 0.028786083849627928], [-0.3434635402944263, 0.34503499924841813, 0.040091743719544326], [0.20713896181477265, -0.3019448336830864, -0.14622281585052696], [0.03730106710196786, -0.023010869349535553, -0.040143165805735154], [-0.3942896445063069, 0.13561598213194398, -0.4496568331496998], [0.2659596577667419, 0.21190990297155807, 0.1003959668581191], [0.12456177626350075, -0.059363198961282546, 0.26835387009978706], [-0.14915696008857585, 0.2965048911849582, 0.24932769820917913], [-0.17201613428384846, 0.06487410393835405, 0.13400904193848046], [0.053651747848066804, -0.37672488830524237, 0.057480122164974265], [0.3446467624976774, -0.38304569113981946, 0.5974788758807617], [0.11627870661988149, -0.7396367758179033, 0.14668098663848728], [0.10946168065356283, -0.1745018779303133, 0.35727962641217914], [-0.4012635078355075, -0.13547971360353828, -0.10102280208878536], [-0.2641907380017773, -0.2380760315297631, 0.3915426766619926], [-0.07789314772014898, 0.21996980076110914, 0.06795994333066589], [-0.044983012558016296, 0.3951159974313936, 0.3522310059899632], [-0.3384036070132484, 0.114654797137975, 0.16149980343696133], [-0.3685055820484997, 0.139014982029158, 0.7333355133760788], [0.13144873626703893, 0.1134011266766425, 0.628096614440507], [-0.24047384340884162, 0.14032881633133376, 0.11237782716144495], [0.20567806034609112, -0.10798586677988596, -0.00832883530032911], [-0.0408682172210259, 0.5596497039536139, -0.14689593095876496], [-0.10229087073425129, 0.13180097755744613, 0.38368692455461917], [-0.11665203096562693, -0.008317008220505219, 0.2308486573156416], [0.004978172164134477, 0.07343896661429908, 0.11414777536813339], [0.23320584574662936, -0.08049613372312892, 0.355311703173656], [0.08579106593819891, 0.7480813108121618, 0.23186784306394392], [-0.10171597181063777, 0.007290109159274297, -0.07759387117851833], [-0.04419985418532992, -0.3624866268598628, 0.23797370157824335], [-0.09642412492073922, -0.04562218908936834, -0.1306619783483192], [0.042940013073654526, 0.22506881482779204, -0.36407094133540235]]
| null |
[]
| null | null | null | -619.528671 | null | 1.037662 | 0.401181 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:54:58 |
7856098694345079349658219977622326831599262328606555626988695701293403920138432682386367545875106969767392460559192556805116377979488346878048875090571521
|
PO_7856098694345079349658219
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
12418189069115521429469839221904535889640261726308211371708429387817696548870109693723717077505091936763719764483521558074332139291121496999696980448528792
|
CO_1241818906911552142946983
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu46Zn22
|
Cu23Zn11
|
A23B11
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6764705882352942,
0.3235294117647059
] | 2 | 68 |
[
[
14.86869892706,
0,
0
],
[
-4.3731451868499995,
4.45975029467,
0
],
[
0,
0,
19.59501684371
]
] |
[
[
3.58175039981,
3.8060420712600003,
5.04929051506
],
[
3.8293893605000004,
1.33053089818,
5.3692309292600005
],
[
8.9889180282,
3.31987128605,
5.57547766501
],
[
13.029337884530001,
1.4300479248,
4.97423204938
],
[
0.34461064594,
0.59033927766,
6.29380898366
],
[
5.7418720808899995,
2.7447723059899998,
6.50374937487
],
[
9.453159718530001,
0.83700984444,
5.91630998717
],
[
11.050200029219999,
2.5446375645900003,
6.67206999503
],
[
2.28012844114,
2.3085822884300002,
6.85332899284
],
[
6.08548787407,
0.40291007603,
6.385271936340001
],
[
7.74741057673,
2.01412174678,
7.45473865334
],
[
3.8114502602000004,
3.8029305105,
8.05950858779
],
[
-1.49021005793,
1.8364981949599999,
7.86216260918
],
[
4.32129113262,
1.3166082513100001,
8.00537907246
],
[
0.47516919537999996,
3.3150610671200003,
8.1777426049
],
[
9.78713919854,
1.02613770424,
8.349460541400001
],
[
9.60718197615,
3.6910201585399998,
8.25861143404
],
[
11.751867564140001,
3.0304379259000003,
9.38873241878
],
[
6.0870701133,
3.14884127965,
8.925019905449998
],
[
12.235112000540001,
0.40843997568,
9.719801425290001
],
[
8.35094752877,
2.37279791738,
10.05803019661
],
[
-1.1794984906100001,
4.425539001620001,
9.729760536430001
],
[
2.6303219044299997,
2.5292490974299997,
9.66348111718
],
[
4.20602050671,
4.26855864457,
10.36162962505
],
[
4.751739579730001,
1.7654614744800001,
10.70911899387
],
[
10.155800939130001,
4.070450651080001,
11.061101075420002
],
[
-0.95779978646,
2.0855923923999997,
10.3900199711
],
[
0.95622813077,
3.66434963774,
10.93283915416
],
[
1.45125204719,
1.19028840964,
11.61270988845
],
[
10.44360972589,
1.42723799493,
11.024508485870001
],
[
12.09404928765,
2.7923611935999997,
12.058070543420001
],
[
12.843898388420001,
0.52646761376,
12.383159849830001
],
[
2.9671483567,
2.93245022081,
12.3712586591
],
[
8.99898826651,
2.37364989235,
12.58328929946
],
[
9.1837609996,
0.04435032437,
13.07862013854
],
[
-0.32466067303999996,
2.25274882316,
12.95467100983
],
[
5.09139183718,
2.12404768499,
13.35533208361
],
[
1.37976023449,
4.10914936509,
13.79128926329
],
[
11.07818820075,
1.7215821176400001,
14.0423996251
],
[
-4.13887852895,
4.319671851,
13.517678295440001
],
[
2.1337898335600003,
1.55487019556,
14.12197197059
],
[
-1.6008186344700002,
3.49489128703,
14.56513124924
],
[
7.51507012311,
1.2688394435199999,
14.33209757375
],
[
7.09597252265,
3.82525119636,
14.062391932159999
],
[
9.45560980804,
0.31215092876,
15.46591750572
],
[
0.41014921739000004,
2.5878501584099998,
15.32787110173
],
[
-0.18195751145,
0.5548420845,
3.6312496163900003
],
[
10.75229983707,
2.33935922275,
4.01577079167
],
[
1.0445318967600001,
4.417892393970001,
4.01128866248
],
[
5.35627138453,
2.61533032002,
3.61960243062
],
[
6.87726896032,
4.18157782108,
4.46181937674
],
[
7.764032026300001,
1.5796780133200001,
4.30127765848
],
[
-2.3286275131900003,
3.9940374922800004,
4.34479188319
],
[
1.85452196358,
2.13032901598,
3.73362949058
],
[
0.06993074055,
3.06969227576,
5.68919780231
],
[
11.781961860130002,
0.19466834299,
6.98349065953
],
[
-2.03985033252,
4.0953378453900005,
7.25120130383
],
[
0.8297707030800001,
1.00748950676,
8.87498092833
],
[
6.408762103370001,
0.67824086913,
9.15584162108
],
[
6.69327940919,
3.50401959028,
11.598818992200002
],
[
7.04449947586,
1.01754916153,
11.91210765151
],
[
3.49911941126,
0.28757065710999996,
12.598381427500001
],
[
13.278458540819999,
1.1429905693800002,
14.90180953195
],
[
9.12438204843,
2.87384915983,
15.246901728960001
],
[
4.1607811649799995,
0.64926842838,
15.574589294439999
],
[
3.0892294905999997,
3.2900786209499997,
15.39145171828
],
[
5.78042262534,
2.4837398754300004,
15.77351751228
],
[
-3.83761806285,
4.33344103654,
15.82720251893
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12083735944531610059983067142212481756092461730768213955316621845487695915356179926870296834464029098329876330402162412917478072443973020984450826702332390
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.6309993912059796, -1.3663609347779773, -0.1358139571637787], [0.13562215278228687, -0.5783694002105246, -0.3392099053247207], [0.13431808867648737, 0.46421853951721975, -0.15683684866117664], [-0.6005976254082357, 0.5335895048929621, 0.8034932366705407], [-0.6585636862877133, 0.3618016846718009, 0.025083179423026094], [-1.0302594945634922, 1.0478535613536855, -0.6433216657198887], [0.4502774977300232, 0.21756067602306864, 0.19349102591886386], [0.5078126415272216, -0.10058982812305856, 0.06324402380610467], [-0.4767357037377921, -0.06918070365683625, 0.1079889521050574], [0.3575927869170813, -0.509717829820592, 0.5571248795216441], [0.6691864608530155, -0.07144584655354243, 0.01490674856586038], [-0.09888570018669436, 0.060815872896173566, -1.5876039463931713], [0.2827736515094203, -0.5039277029155043, -0.1303339054384217], [-0.24559959696034375, 0.2896189596231438, -0.17382104950914665], [-0.01032812601142867, 0.34970978110402673, 0.3740308852097047], [0.9524115982791911, 0.7889325587447448, 0.8668195358145507], [-0.47446387596988115, 0.17775586754446915, -0.02767896633393931], [-0.42203186000626086, -0.7527195829865749, 0.1167811004019659], [0.08283481020308797, 0.19144494110933064, 0.5204208228403518], [0.05800771276929221, -0.09404276810924177, -0.278523616085748], [-0.03390720941337293, -0.008197194759680579, -0.2689899613059677], [-0.11776069114390127, 0.49451951802602956, 0.5294525980589097], [-0.1809219253912387, -0.5890775354389035, -0.029118784747282616], [0.6038958380165157, 0.06940387551090446, 0.6899897800423785], [0.016604191631019755, 0.06923675373078426, 0.29709264563011945], [0.07852101139253904, -0.3493889072861959, -1.0392953835489454], [0.33918985071110624, -0.26896476448373413, 0.32676164669964397], [-0.4259615358329643, 0.21944066749420546, 0.5742654035116342], [-0.21838085829781242, -0.19725975061578993, -0.6890487558650863], [0.1519090701415092, -0.38975575916686117, -0.5043905016912217], [0.6190504410378158, 1.019889202441387, -0.08837605421101205], [-0.25984402905606624, 0.20184505804142647, 0.1564876926959409], [0.6000314682392747, 0.2707948765312659, -0.7869965171996599], [-0.19076205580471636, 1.393150299020815, 0.5071585525908743], [0.3549059829136103, -0.18369306161606264, -0.7165893967871724], [0.42811355014005065, 0.14127292583379744, -0.7770046916319193], [0.45082771405226507, -0.4390777673576599, -0.19572377290126977], [-0.35849061654197323, 0.24066461934860958, -0.44433464722894866], [-0.35396958672407525, 0.5242605100162212, -0.07331092561968391], [0.07555395701932802, -0.3791319561598352, -0.8087753133640632], [-0.46793687056967875, -0.8998093752102793, 0.1543428774809213], [-1.8565789952941438, 0.4726718162661307, 0.010150205593208391], [-0.5997877275507301, 0.2745219493383774, 0.5807697831939126], [-0.041503794206344584, -0.5352987750379453, 0.47696761734651283], [0.31868375117992614, 0.33529257079870306, 0.163666730149043], [0.16838573499877568, -0.3365020182659114, 0.9958303509752824], [0.3318010111463455, -0.37883165117648077, -0.08195909207525809], [-0.2421610020567628, -0.3948558016752679, 0.20359495163450048], [0.5328027469742423, 0.922303452593597, -0.9209381962052304], [-0.62315546617843, -0.8481995984048504, 0.11676310267179914], [0.5451867279915804, 0.4613569004206999, -0.09762380219157134], [-0.543029571475875, 0.5386448101863828, -0.28242192443987496], [0.7788893110908134, 0.17022407458009794, 0.3217269102406996], [0.539215595343101, -0.3685765445274431, 0.2699690378270411], [-0.8763573043612265, -0.5717426359631119, 0.4310389526234471], [-0.029497765522509052, -0.44703996318344835, 0.52139578559453], [0.9274662300471567, 0.6189403977733675, -0.20223895122164826], [-0.15347590110774384, -0.20666382173836936, 0.4344898888277139], [0.27026265793919074, -0.2245350535731312, 0.12882312454613504], [-0.7024776336738222, -0.06287378478553067, -0.35251177058056515], [-0.5838103711503766, -0.4686428958130789, -0.16227884804275244], [0.6245855143953971, -0.29293105619469534, -0.952289213714057], [-0.18208509298087533, -0.7996926302801765, 0.36522588139124845], [-0.16831065875293708, -0.080736789086502, -0.017426945010073074], [-0.031020887715481504, 0.20045100528479298, 0.16019882465633328], [0.4896529317889292, 0.2832477631440997, 0.36661684882271045], [0.23289679900862248, 0.031053797850643636, 0.13244786740172682], [0.7803805515903475, 0.3313418119166614, 0.4061768881710416]]
| null |
[]
| null | null | null | -185.388271 | null | 1.915831 | 0.791785 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:04:44 |
6778265012737656621974370186629231009060002931844956016060282703619563482203608896839068079809892500042520085932799420317743977541305522537211707670997522
|
PO_6778265012737656621974370
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
1242181816794809201460459333150560339097004532789341641211821399880963114953053157879834752807062512460324396843098147805340529397078759957288905731911296
|
CO_1242181816794809201460459
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu28
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 28 |
[
[
7.32746629307,
0,
0
],
[
0,
7.32746629307,
0
],
[
0,
0,
7.32746629307
]
] |
[
[
6.47130024123,
3.4450481054,
5.16940840229
],
[
2.02999176501,
4.12458016641,
1.08571774267
],
[
0.6964022237699999,
0.50575033421,
0.9707275805700001
],
[
0.20782897498,
2.47901961659,
2.11515751139
],
[
3.72303007527,
1.65623934168,
0.41936218896
],
[
5.11808881683,
6.71852115209,
4.13865098284
],
[
6.58713179476,
0.7111080526000001,
5.9965808463
],
[
5.152591157230001,
6.3429801105,
0.16825182715
],
[
7.265430873360001,
5.59741205166,
1.00436207069
],
[
0.8170387044599999,
5.334040658759999,
6.08868939492
],
[
1.54820256536,
4.3795217697,
3.53080123825
],
[
3.37590054681,
6.042968502120001,
5.7798299471
],
[
1.03346151392,
2.21817239798,
4.6869788984700005
],
[
0.81657832047,
2.47227260984,
7.09558093167
],
[
5.41826976185,
2.3603622578800003,
3.58687812494
],
[
2.83694964762,
0.44079914923,
2.56649786646
],
[
4.4939298371000005,
1.7616302330000002,
5.46854157685
],
[
2.82095262691,
3.7530608700199997,
6.22525939508
],
[
6.10107742849,
0.15353012301,
2.04665025697
],
[
5.81586160903,
2.3492389573400003,
0.5186516694700001
],
[
1.90730207756,
0.50350133196,
6.202748205500001
],
[
3.56476910988,
2.82858865102,
2.3785712384499997
],
[
0.89859017193,
7.29783238107,
3.96964772435
],
[
4.592621347600001,
3.98895210131,
0.70850979353
],
[
2.52042771684,
6.44249184535,
0.7864681491700001
],
[
4.25511754877,
4.22177939777,
4.19883957482
],
[
6.39290796045,
4.5757617683800005,
2.99735907163
],
[
3.8342101629700003,
5.642730769940001,
2.60124892005
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9591532043493955899516200470062037886244243424372484654411499750210805403857189634468918517948308659957137510962659001155775830357889410040387695987186683
| 1 |
VASP
|
DFT-PBE
| null |
[[0.42728976831927346, 1.1654512444843619, 2.0132919167276], [-0.5165137727315724, 0.06875801410834761, 0.41784970173636055], [0.5676124140002643, -0.026593960315312748, -0.0922717914608295], [0.5966525229556751, 0.6868936562328286, 1.3730051825346945], [-1.9936085705754734, -1.4258022953102698, -0.5413557825703634], [0.6984044902266463, 0.7042655796106774, 1.1036131005147147], [0.4976706634678038, -0.38703450236564235, -0.108630699740719], [-0.5008027827376874, 0.4016625432243484, -0.5223794901033606], [0.32940062816295745, -0.8891732309025676, 0.09966885855938075], [0.3000319320767874, 0.05928812271544393, -0.41443784631759883], [0.2172608852605761, 0.25929175585037667, 0.31256760824838853], [0.23489968926575536, -0.04320277993408968, -0.5029208584678878], [0.7815133801491314, 0.21401460895934885, -0.6211834291730116], [-0.031815873167991775, 1.1945201498080393, -0.6325986180865144], [1.4397783041160759, -2.228615732001368, -2.718902183892168], [0.19159406515928404, 1.3409460828990203, 1.1207212285904045], [-1.2557602549152873, -0.3882485778206079, 1.1363622845470698], [0.04566486942090673, -0.7435793071661545, -0.745354397581462], [-1.1863080426433634, 0.32528583282596707, 1.1011011316042925], [2.890293025607936, -2.524530297636855, -0.5533458704074798], [0.11710403110324434, 0.18686888965920845, -0.5145407072844301], [-1.3933940397093596, -0.048755851021837666, 1.1075623167341704], [-0.6484155375779526, -0.8532513041522379, -0.2909878155575438], [-1.428318892208449, 3.546938668080731, -0.437450772550582], [0.4630605141362022, -0.9066773090419269, -1.4152000895794439], [-0.340301596214552, -0.12756585453876917, 2.2332704592433616], [-0.15097267395197414, 0.580795494237008, -0.13370308052564503], [-0.35201760433227125, -0.14195015470893071, -1.7737529268457082]]
| null |
[]
| null | null | null | -92.829107 | null | 3.877272 | 1.542393 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:49:16 |
7405661073816038899973120941659558870218675478808822713978850880148043412889921875880842350028274572230472755514078975390145163943470594812892994933327927
|
PO_7405661073816038899973120
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
12421981999819415854782135502041898930678502642868393574624691197565253558807650326323885689028169882231283063075493551720511098565539116674371845765193145
|
CO_1242198199981941585478213
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu30Zn6
|
Cu5Zn
|
A5B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8333333333333334,
0.16666666666666666
] | 2 | 36 |
[
[
8.24832952493,
0,
0
],
[
3.29933392668,
4.04083790616,
0
],
[
0,
0,
20.797746204619997
]
] |
[
[
4.14166199997,
1.66700809363,
4.7520782530100005
],
[
5.75355101728,
3.69738086608,
4.750861145910001
],
[
9.877337418189999,
2.0004319377899997,
4.01193955019
],
[
8.26149015692,
3.35263792589,
5.51867051406
],
[
9.05843071892,
1.02564027786,
6.28003979812
],
[
2.49033871262,
3.03645996016,
6.25051172152
],
[
6.623189915539999,
1.32677903325,
5.49875758355
],
[
4.97217884262,
2.67367737604,
7.02162844592
],
[
5.7963402695,
0.33288937539,
7.76576243509
],
[
7.424358601770001,
2.3562293855100003,
7.7734778357500005
],
[
3.31799799947,
0.66542949396,
6.99737097224
],
[
1.64408943776,
1.99652131976,
8.5344608206
],
[
5.76465844251,
3.70466763337,
9.28996153173
],
[
4.14598008429,
1.6863812636,
9.27023910494
],
[
3.30880090321,
4.01658043248,
8.52152244295
],
[
10.71727890321,
3.02886097844,
10.76535992543
],
[
0.83942818333,
1.01491915184,
10.79063871072
],
[
8.27232241011,
3.36817985438,
10.01191771283
],
[
7.413780353540001,
2.37105163328,
12.29435865746
],
[
4.94824945868,
2.68924047161,
11.5161086271
],
[
4.12217770283,
1.7026322892699999,
13.802269686039999
],
[
1.66562164989,
2.02845185994,
13.03007873233
],
[
8.23487255382,
3.34392767247,
14.55017141545
],
[
0.8230607387200001,
1.0071825841,
15.276821396539999
],
[
2.47219852506,
3.0142080673100002,
15.295612471810001
],
[
6.57445800561,
1.34570769454,
14.55052067227
],
[
4.95617123837,
2.70752882873,
16.06280799464
],
[
5.79576875834,
0.32959260267999996,
16.820981049620002
],
[
7.4296186211499995,
2.37887816111,
16.817472606109998
],
[
3.28803070596,
0.65883065677,
16.02470195887
],
[
0.019870596350000002,
0.005958533019999999,
3.99505880389
],
[
6.61619948737,
1.36673189675,
10.02497780119
],
[
3.28098736009,
0.6549623729,
11.507430124299999
],
[
5.79781138156,
0.32623762050000005,
12.26503166812
],
[
3.3177916204400004,
4.01791925029,
13.02478167056
],
[
5.7644097293200005,
3.69381950487,
13.78134073569
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4543000179213882889074213214244883821649893455278629592471337416069965998252887793708558020238993725521688986229331957035572095022894598941150550442662356
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.11224875772510595, -0.010791953228869978, 0.20743463881036991], [0.13249311883757475, 0.04557385232834896, 0.2527858335055126], [0.27028785476142425, -0.03636518513329471, 0.6232485401544354], [-0.10557777048356928, 0.10879216509135821, -0.0940067726489082], [0.12251003502448654, 0.03009014795542744, -0.010961131892437817], [-0.1366238550212843, -0.11440591424081138, 0.033930863573020706], [-0.222062679669076, 0.1756398486977164, 0.0015781438251966438], [-0.015065128591328143, 0.06919972982872687, -0.11081768106641508], [-0.055106992887267364, -0.09155805290450077, -0.0402197847141595], [0.061497729759064, 0.056725760160554764, -0.060328905739946384], [-0.04746618510017159, -0.013546120165250957, 0.058301847102303773], [0.10272898690859716, 0.04191105712897597, -0.17815078916641475], [0.04735305651055175, 0.06296274499464082, -0.291087574404754], [-0.16923008565402917, -0.03763479644134635, -0.20101767667461598], [0.044614830420889935, -0.014182211371431552, -0.12283296572576498], [0.14585874748029587, -0.06973503374597344, -0.1448909838181844], [-0.1176516763211767, 0.020989981362235843, -0.18124691297596476], [-0.03262011459601639, -0.05805193576341633, -0.08151377680884549], [0.18486599940207554, -0.10209700946931184, 0.09394609458720302], [-0.12466873420277769, -0.047489839259819366, -0.01995691165066202], [-0.0396268880603792, -0.17279106512274428, 0.08183207952236674], [-0.1634250463439461, 0.007709199161729581, 0.021205954124237338], [0.22212901416026218, 0.004703064003013523, 0.3185659946025491], [-0.042005159546705195, 0.02650088633930734, 0.2514668569947177], [0.008716043609346079, 0.00657791326553127, 0.20780384938922014], [0.16327283696882122, -0.16721485409621042, 0.3355856766899908], [0.035218986832101055, -0.1918758581916098, -0.0638328066929897], [-0.20102281888323506, 0.1497040910856463, -0.727237368174708], [-0.14732273427414888, 0.06111412099608039, -0.6540118032181008], [0.2196597255813784, 0.005947992709693574, -0.007965795371821833], [0.012757819583945498, -0.18281682926737086, 0.18445565115427268], [0.09374914799709212, 0.020370859444498225, -0.31647362991544414], [0.04389697809766591, 0.2536538383204138, -0.1655981437063707], [-0.2459708644226416, -0.03168680373165278, 0.363298581600816], [-0.12853310398001874, 0.19043501133654267, 0.07801604650614506], [0.194617683827305, 0.00364016948144902, 0.358693733782427]]
| null |
[]
| null | null | null | -113.45929 | null | 0.769218 | 0.269193 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:04:44 |
12733230462562140636724133412450850404990406897592142380644705855595501234001456191471241005468729568955921649448161663206948971400052995797993178468012629
|
PO_1273323046256214063672413
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
12423982072868186455476993594687907393028157858597749521542195824102547115935437789283479728563445100493189400312733637791942450769346242542768655354654322
|
CO_1242398207286818645547699
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu238Zn47
|
Cu238Zn47
|
A238B47
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8350877192982457,
0.1649122807017544
] | 2 | 285 |
[
[
29.2559208689,
0,
0
],
[
0,
28.28650035552,
0
],
[
0,
0,
22.104220716380002
]
] |
[
[
11.22040981127,
4.36663101798,
11.83128115653
],
[
11.07349969253,
5.87833095388,
9.34125995011
],
[
11.013771484540001,
7.13187189033,
7.1766508480699995
],
[
9.05606000596,
4.9821485373,
10.44883799465
],
[
7.32542896162,
6.76990953056,
11.50066195047
],
[
9.45676870567,
7.5332579366,
10.45872831278
],
[
8.21352026187,
7.932151559199999,
13.55629234113
],
[
9.48296825894,
8.91865919791,
8.32775899263
],
[
9.4730091478,
10.1571820911,
6.1475973785599995
],
[
7.281311475130001,
8.25927819706,
9.39409827356
],
[
5.95317774876,
9.81059761495,
10.5198800069
],
[
8.0459775319,
9.376788893890001,
11.61519172858
],
[
8.02034948979,
10.64911032207,
9.38585898767
],
[
6.49890740532,
11.01304122028,
12.72227234674
],
[
7.91242913241,
12.01512782987,
7.321417799960001
],
[
5.83897076862,
11.21383214116,
8.25211843225
],
[
6.43115158224,
12.29613140041,
10.37426108004
],
[
6.38809244975,
13.73158222238,
8.309851642950001
],
[
4.334790437890001,
11.63970849899,
11.5867008389
],
[
4.77373217585,
14.14500175363,
11.62001782282
],
[
4.8321797755,
15.69603012417,
9.36856019154
],
[
13.41730929385,
5.16902210308,
10.578359357170001
],
[
15.788540847310001,
4.83951946049,
11.49586231508
],
[
15.64940963047,
5.94502842296,
9.361188755930002
],
[
13.735487548640002,
4.00996042821,
12.82393783198
],
[
11.89248047658,
5.45503168804,
13.743467537799999
],
[
14.165147522020002,
6.50864955389,
12.77251241112
],
[
13.16055261345,
7.6804379356100005,
6.23069933464
],
[
15.31547248462,
7.501009890220001,
7.33591195799
],
[
13.2012198659,
6.33601084941,
8.59312009105
],
[
11.67058068517,
8.35095811231,
9.60513935293
],
[
14.18123979459,
7.83766171408,
10.49145261846
],
[
13.91440758411,
9.20558955085,
8.33313013918
],
[
11.76813975689,
6.88186750845,
11.56994180331
],
[
10.4219293442,
8.8094211898,
12.78304832519
],
[
12.612457535699999,
8.05350242884,
13.779239903
],
[
12.51393007007,
9.39921012338,
11.66299228699
],
[
11.0467286281,
9.88865122245,
14.904010908270001
],
[
11.518267669260002,
10.80813859411,
5.170588467000001
],
[
13.83965074932,
10.33876917865,
6.32423136939
],
[
11.56541204819,
9.6471612985,
7.43568828134
],
[
10.10254985762,
11.46775243284,
8.47315037338
],
[
12.42241949146,
10.8387091494,
9.514538958760001
],
[
12.26997947307,
12.06784973438,
7.1797518252899994
],
[
10.11801770133,
10.10769874983,
10.4615117838
],
[
8.697479087220001,
11.70273877146,
11.57422813701
],
[
11.04614124163,
11.207392057069999,
12.87465944743
],
[
10.839418246580001,
12.566678433429999,
10.58542916189
],
[
8.690822040559999,
10.55858930445,
13.936400180229999
],
[
7.0434993313300005,
12.034432206830001,
14.923119489740001
],
[
9.55564013635,
11.51665897118,
16.10144849918
],
[
9.33713236951,
12.87165901384,
13.82932121428
],
[
12.17501866042,
13.301117899960001,
5.09802242499
],
[
10.11221792141,
12.836098319440001,
6.28361174287
],
[
8.45120011142,
14.53841839428,
7.28256033285
],
[
10.751072146430001,
13.86344783901,
8.37367038915
],
[
10.72817994941,
15.12008975268,
6.068167910860001
],
[
8.58039867597,
13.04735106961,
9.45727142382
],
[
7.145418821530001,
14.705627742739999,
10.44829823411
],
[
9.266788870900001,
14.23905238184,
11.72221777683
],
[
9.25376053316,
15.565371031100002,
9.321680401110001
],
[
7.17803200004,
13.48876935593,
12.78212226544
],
[
5.707248029780001,
15.32907233352,
13.92452015658
],
[
7.79623773852,
15.90167888991,
12.8122218532
],
[
6.9966195409,
16.24084959629,
8.31382047045
],
[
5.30895766896,
18.00668149467,
9.381001142810002
],
[
7.55465256271,
17.13591015763,
10.63182740125
],
[
7.559309320310001,
18.84326799751,
8.39791198752
],
[
5.54014980849,
16.28345892833,
11.77063747233
],
[
3.99866249926,
18.22443783017,
12.47399837365
],
[
6.06830020511,
19.04665188569,
11.92753845283
],
[
17.83028034172,
3.99866249926,
12.66605787403
],
[
17.65756755246,
6.85884830895,
8.51530990497
],
[
20.00352032063,
6.3029690375300005,
9.363882266860001
],
[
18.01086199297,
5.57662068733,
10.61870910342
],
[
16.4017881973,
7.22590135146,
11.51500793894
],
[
18.66007750365,
6.5669807346,
12.81130108522
],
[
18.450682164750003,
8.20845074621,
10.709801632200001
],
[
14.86813799944,
7.55355187455,
14.90864120702
],
[
17.024550149750002,
8.15296124599,
13.903580622689999
],
[
17.46219011229,
8.17253021145,
6.20694987088
],
[
16.049837866369998,
10.03489986994,
7.139327994259999
],
[
18.29308796238,
9.35760093587,
8.42395807946
],
[
18.1270110527,
10.62128090364,
6.10306184224
],
[
16.19298024487,
8.569857470130001,
9.29595181537
],
[
14.64743943982,
10.223398009110001,
10.49554844844
],
[
16.83980916728,
9.756859690599999,
11.77702993049
],
[
16.80000976511,
11.04780814918,
9.40623230217
],
[
14.75676740802,
8.84732084654,
12.72139920469
],
[
13.401867908989999,
10.667657975920001,
13.711510538770002
],
[
15.5384888395,
9.980241177609999,
14.98501203166
],
[
15.35568993662,
11.37238944567,
12.88531178044
],
[
13.22037078153,
9.3051012857,
15.829419770560001
],
[
13.85207053351,
11.79035989912,
15.98070089132
],
[
16.076497803629998,
11.37818922559,
5.11797768966
],
[
14.40824085228,
12.87490816062,
6.19002149865
],
[
16.668149440249998,
12.457742056210002,
7.355708469560001
],
[
16.71155782956,
13.78028767346,
5.11601973476
],
[
14.418178796340001,
11.74880892108,
8.47890781914
],
[
12.84203039361,
13.439550603159999,
9.53403913121
],
[
15.256638585760001,
12.68207077005,
10.67956975019
],
[
15.12777869449,
14.08382889243,
8.50384793115
],
[
13.12952167417,
11.99917843509,
11.619922570960002
],
[
11.63575025503,
13.78705055552,
12.708778333240002
],
[
13.946301081900002,
13.14806932802,
13.798258524380001
],
[
13.767560966609999,
14.68193119668,
11.532671867200001
],
[
11.64685768026,
12.280748225020002,
14.961241400819999
],
[
12.13447841045,
13.72542789387,
17.2154507525
],
[
12.10583935121,
14.835011519240002,
14.90967839394
],
[
14.23952864114,
14.16894172111,
3.99866249926
],
[
12.850491933839999,
16.12983884523,
4.94241792814
],
[
15.19631240776,
15.35498083944,
6.125308443320001
],
[
12.95226854625,
14.563041000090001,
7.23616209349
],
[
11.26581848964,
16.20546882207,
8.20237050248
],
[
13.61832776084,
15.93245053246,
9.40279794344
],
[
13.41657902959,
17.064709392279998,
7.25809118837
],
[
11.31949820452,
15.0156619635,
10.45112933106
],
[
9.9055584276,
16.67927803256,
11.62092800726
],
[
12.05981153575,
16.262799858250002,
12.690691063380001
],
[
9.96712817155,
15.34996953325,
13.94586186499
],
[
8.41125253969,
16.930959905530003,
15.00935946543
],
[
10.54684157505,
17.78419960856,
13.79476066441
],
[
13.39678780979,
18.59309957076,
5.17555743903
],
[
11.22332028477,
17.50675210746,
5.941340059270001
],
[
9.75757937132,
19.249321384919998,
7.246872635970001
],
[
11.80522977282,
18.745999973139998,
8.30943888489
],
[
11.864598140450001,
20.022232019350003,
6.2498978762
],
[
9.69008813674,
18.00215173955,
9.485079675169999
],
[
8.028297728330001,
19.80425872128,
10.54390993447
],
[
10.36522802865,
19.22343933785,
11.618742506250001
],
[
10.41951100531,
20.49599889568,
9.6340906266
],
[
8.35291077544,
18.45101025449,
12.83799806487
],
[
8.84246829345,
21.054381174310002,
12.68300741334
],
[
8.14040916755,
21.17808158983,
8.578001504160001
],
[
8.82378834535,
22.4091113367,
10.62633983576
],
[
20.977131915850002,
6.20068970697,
13.76711116616
],
[
20.55149897944,
8.848590871339999,
9.45471020714
],
[
22.92464086187,
8.40455845064,
10.52052031107
],
[
20.60874005553,
7.57267103956,
11.446320764340001
],
[
19.387680003339998,
9.24868043396,
12.937890807159999
],
[
21.57563110285,
8.58636779253,
13.95919183362
],
[
21.2335975489,
10.225567634810002,
11.50502236895
],
[
19.95994259468,
10.54352892703,
15.02628254589
],
[
18.87412960015,
11.94779005662,
8.35674201692
],
[
21.24680051505,
11.470969829,
9.435178284070002
],
[
21.17367883719,
12.63366165809,
7.238458721670001
],
[
18.95364902794,
10.54149159558,
10.54293095702
],
[
17.506138262140002,
12.21480747905,
11.76817150751
],
[
19.80132178893,
11.79485261185,
12.59272981714
],
[
19.7634380075,
13.146868096230001,
10.480588614650001
],
[
17.57023218038,
10.84693785175,
13.84069851978
],
[
15.98232017294,
12.47119902732,
14.963342233510001
],
[
18.247991498439998,
12.11659751962,
16.12606052145
],
[
18.23531770929,
13.345399431319999,
14.012591084690001
],
[
16.19105933236,
11.1528815343,
17.10523905871
],
[
16.5550907742,
13.74930965188,
17.090707858290003
],
[
18.83192244263,
13.246538584180001,
6.34230805571
],
[
17.33738900861,
14.87736155455,
7.354459611839999
],
[
19.56636190916,
14.49188786067,
8.18825206012
],
[
19.732459985920002,
15.62823196693,
6.00756126905
],
[
17.39329126689,
13.63637798831,
9.445798866459999
],
[
15.94736803209,
15.392070855370001,
10.6528092693
],
[
18.18823153983,
14.64286205877,
11.475171494380001
],
[
18.115850709769997,
16.0771910255,
9.48805894168
],
[
16.05799248394,
13.895140249539999,
12.67309063636
],
[
14.378591064970001,
15.61286995862,
13.68760761368
],
[
16.64664897874,
14.95028214515,
14.81391852402
],
[
16.63076837697,
16.383610967350002,
12.91644855512
],
[
14.38093002731,
14.232151913760001,
15.90575884458
],
[
12.92569856908,
15.863890360340001,
17.16627962566
],
[
15.12269859529,
16.81413879101,
15.97637222346
],
[
15.78374121192,
18.06630915903,
6.21542199465
],
[
18.029420230360003,
17.22718789836,
7.2737389522600004
],
[
15.630417467940001,
16.66904904115,
8.256261888160001
],
[
14.24223802738,
18.27149754078,
9.264989669099998
],
[
16.49910913937,
17.93254908874,
10.36914923022
],
[
16.65449138188,
19.200070881530003,
8.24296896192
],
[
14.50092091206,
17.01621032023,
11.62172177276
],
[
12.77305217166,
18.71586863476,
12.72628880017
],
[
15.012941993720002,
18.223030219349997,
13.89712995506
],
[
15.019297409490001,
19.3386676296,
11.64621208432
],
[
12.92760889805,
17.30542142604,
14.909170384020001
],
[
11.36177944682,
19.06918953412,
15.90524025112
],
[
13.42526811593,
18.23786834243,
17.050241693100002
],
[
13.62899067739,
19.769338331049997,
15.19234887203
],
[
14.24229094508,
19.539649054199998,
7.15935205194
],
[
15.08721198567,
20.75244865342,
9.57430950091
],
[
15.02071031208,
22.058378112870002,
7.225070543569999
],
[
12.7989395105,
20.108170364150002,
10.56437850083
],
[
11.05187222854,
21.73211932529,
11.68343968627
],
[
13.37122856069,
21.00377068603,
13.01339907329
],
[
13.21557114614,
22.46635770456,
10.825019340410002
],
[
11.10803907532,
20.23316197155,
13.79877182607
],
[
9.647330635140001,
21.971550750709998,
14.66835780663
],
[
11.815432305380002,
22.88704812779,
13.80331216473
],
[
11.19590891617,
22.98386105994,
9.64373752331
],
[
23.86450154803,
10.887488685260001,
10.63294925649
],
[
22.02118755331,
10.82043137582,
13.83115745847
],
[
23.29105889198,
12.12348211239,
8.39605986802
],
[
22.023838730079998,
13.95515950488,
9.32745901395
],
[
24.088412212039998,
13.345018423880001,
10.43833912297
],
[
21.97971066005,
12.59519049019,
11.50466782036
],
[
20.47033910295,
14.09460822792,
12.56467814437
],
[
22.4687495846,
13.757691815560001,
13.791469183470001
],
[
22.53974926269,
15.04725912217,
11.48437917418
],
[
21.98844737232,
15.1701287298,
7.28481991864
],
[
20.31904210688,
16.80513749024,
8.31161909413
],
[
22.62898967197,
16.32494111336,
9.22574061101
],
[
20.24888911199,
15.58926866442,
10.53373915253
],
[
18.7884823027,
17.296139661460003,
11.74664987892
],
[
20.96514076503,
16.7014611324,
12.69706764623
],
[
20.904079031000002,
17.97236965799,
10.53741164091
],
[
18.831811315459998,
15.73797798496,
13.81565257237
],
[
17.21213810448,
17.70633121301,
14.87336097643
],
[
19.64624117731,
17.04666974835,
15.95477121832
],
[
19.45375833533,
18.56543948897,
13.94586186499
],
[
18.76780206554,
19.8982193894,
7.25487908398
],
[
21.08215767504,
19.3216810479,
8.41569233472
],
[
18.64185793954,
18.548717495770003,
9.389510308970001
],
[
17.199538400109997,
20.25738240284,
10.64090807857
],
[
19.53898758295,
19.87432175608,
11.7410617698
],
[
19.25856081534,
21.04950216237,
9.48194165556
],
[
17.230119538940002,
18.92586194367,
12.76716243165
],
[
15.661601868550001,
20.6388026009,
13.915651150059999
],
[
17.73092735997,
21.30988899699,
12.90701862098
],
[
17.144620411050003,
21.83185860625,
8.25079019798
],
[
15.367162493979999,
23.227060225600002,
9.38802861337
],
[
17.50694261118,
22.64192804962,
10.52425100892
],
[
15.257268306390001,
21.861048009570002,
11.68808056856
],
[
16.1243406962,
24.28783785626,
11.48397170789
],
[
24.85950776936,
15.65069023881,
10.35711045347
],
[
23.10025883286,
16.2249901616,
13.76921199885
],
[
23.24814263728,
17.641681658920003,
11.47120795865
],
[
21.88368090986,
19.5277425717,
13.00485815651
],
[
23.8486315298,
20.029719873900003,
11.65303846762
],
[
21.844511228320002,
20.45881891966,
10.50514242745
],
[
19.933362033970003,
22.24671749894,
11.836191919090002
],
[
18.28489101065,
23.90577206226,
12.4503177029
],
[
9.5555078421,
5.73302953322,
12.71767909038
],
[
5.95270148946,
8.43831994324,
12.64737792593
],
[
6.680330448,
9.563937631709999,
15.12669917341
],
[
5.050491746850001,
12.938240063979999,
14.003859664190001
],
[
10.44114905284,
7.21915963648,
14.73154154043
],
[
8.92723186531,
8.84810932027,
15.79252025835
],
[
7.67211927317,
14.50355092175,
14.923320577
],
[
9.127689404680002,
16.894150353409998,
7.24478238682
],
[
6.189561114660001,
17.82567121005,
14.30766017989
],
[
20.181371418559998,
4.84214947018,
11.62727813126
],
[
16.24740080755,
5.86236039202,
13.78153123941
],
[
11.68600090295,
11.37696153495,
17.11122934235
],
[
9.89123889798,
14.162051836569999,
16.23086931807
],
[
12.12112198297,
17.541751874240003,
10.57997863879
],
[
10.77137137615,
16.5973190988,
16.11996969418
],
[
6.928181079490001,
20.5224894963,
13.90960794872
],
[
9.085588082560001,
19.503030005800003,
14.96552244275
],
[
6.35668050303,
21.529449826060002,
11.7368283538
],
[
23.28129028456,
7.05936934956,
12.690357681870001
],
[
19.16005980856,
7.82088151141,
14.93071847146
],
[
17.686497659049998,
9.46100212167,
16.17388224694
],
[
20.57659784455,
10.21739185016,
7.32300003919
],
[
14.1992476879,
12.98078060301,
18.06416070041
],
[
14.98956824563,
15.335888133280001,
18.10555821712
],
[
17.21722878722,
16.30235054723,
5.12738116495
],
[
16.48646180907,
20.45460137897,
6.10573947786
],
[
12.92105768679,
21.263332004530003,
8.24703833305
],
[
12.009010543750001,
21.39329258396,
15.97761049764
],
[
11.75185168883,
24.09465120887,
11.80343057102
],
[
9.5129620113,
23.60154820496,
12.82038176254
],
[
23.64651237465,
9.58001932074,
12.60177874384
],
[
24.49299977916,
11.92867089161,
12.793287900140001
],
[
20.51212821064,
12.90237773869,
14.918600318160001
],
[
18.828477500360002,
14.53791038436,
16.0608394562
],
[
21.0100202664,
15.39309216698,
15.10759059194
],
[
17.24104175222,
16.488340387420003,
16.942887555109998
],
[
18.070108649890003,
20.23765997605,
15.274858149870001
],
[
15.68721932712,
19.46336818965,
16.271017977059998
],
[
14.146028357010001,
24.0062204404,
12.92438091835
],
[
16.36441242579,
23.0226920682,
14.01152214715
],
[
13.977781821630002,
22.466558791820002,
14.95547866329
],
[
24.66659100224,
14.30134180651,
12.8275679862
],
[
25.257258369640002,
16.92000064986,
12.43779737508
],
[
23.946201185059998,
18.53154041035,
13.89626210478
],
[
21.70237957789,
17.9340202008,
14.900158499709999
],
[
22.52990127872,
21.74133229686,
12.667618946180001
],
[
20.01264862388,
21.18664896546,
14.03869009433
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1057069439400822264994740897157026252582539733582673803737241373238458881838523118439659157603350956363859845593339719921765277173261652203727402119930447
| 1 |
VASP
|
DFT-PBE
| null |
[[0.5671958951021187, -0.3008017207070641, -1.184930444954311], [-0.45993662240010913, -0.20970286703224753, 0.593634560717135], [0.11857007478054497, 0.45661886939907664, 0.730215735406881], [0.04973389910118729, 0.523313829409448, 0.2448159243667955], [0.648446390829667, -0.037758209448204356, -0.145886001185977], [0.04444513753646019, -0.19418162453640672, 0.16786482926566254], [0.03980120893256612, -0.548414492341779, 0.3812258635095259], [-0.2298037605242439, -0.34012367579633174, -0.008499042405620764], [-0.19224301188701234, 0.42871158900245004, 0.7546165437461547], [0.5089845508715107, -0.33320072033245995, 0.030426962619977387], [-0.8982142620966397, 0.7802854207308944, 0.11766093229669107], [0.4133168448386386, -0.6037184318191573, -0.017366781169229798], [-0.743430697337063, -0.543074822911723, -0.29291203002280475], [-0.5332058961299785, -0.02571412842058761, -0.003104865564202455], [0.3570410279322537, 0.02152785638379195, -0.5384458067128243], [0.1169348524396765, -0.08917772453472712, 0.43493880364015985], [-0.6197415538762207, 0.0678730400050034, 0.6485934579961729], [-0.32802354469476697, 0.05794806314931085, 0.08180379737496177], [0.6771717966175899, 0.13753608283030966, 0.12917279473223267], [0.3176799920574811, -1.043867321232172, -0.04623822568193451], [0.5574236418424129, -0.715317728595673, 0.5357127228317816], [0.10723099055460454, -0.043222834547704106, 0.7514072913469849], [-0.3110388296259351, -0.37075992630710586, 0.4685986728189549], [-0.6379084627065799, 0.25262282549228765, 0.18083965005333336], [-0.0721858103738285, 0.6366774179631713, -0.36129877666885457], [0.4898015416180207, 0.6912367656325062, 0.22408562453982336], [-0.5111849019396164, -0.9253183295069656, -0.5634857915834501], [-0.007533849847818843, 0.7039534475474991, 0.6793675196979384], [0.2052337735214023, -0.39570169499310714, -0.10745210552522512], [0.6871096289948301, 1.1269484432281143, -1.2278612020524513], [0.27469678443142626, -0.26241976135336503, -0.676895660014745], [-0.6406436034710702, -0.8555236461410107, 0.043340076904219205], [-0.30679959284036284, -0.6575918088587066, 0.5187804582908643], [0.236662952601239, 0.10273618600066388, 0.2361477032976069], [-0.617871846822322, -0.10360676191987468, -0.8346046272577182], [-0.2446020084882416, 0.03797881019796302, 0.36572261874385187], [0.034248137844818144, 0.3171236050848963, -0.12114375019439613], [0.06901101077240651, -0.43624852417544036, 0.4914496194804369], [0.43978893480967907, 0.38140481236947, 0.27137903143039377], [-0.44372580972844927, 0.3041189594872348, -1.0024272904127043], [0.48307964651115515, -0.3225686897916435, -0.7332753495352355], [0.46812558962599915, -0.40103570799368216, -0.9899024128792031], [-0.5843436181841755, -0.0014439321802385714, 0.004867100457962278], [0.0301060888021466, 0.01172423565150977, 0.5612077931651962], [0.9105185388803819, -0.5207067296395729, 0.6333267548269765], [-0.20154063929117674, 0.6870474082705391, 0.6370913657570074], [-0.26316383894054635, 0.24342804226050493, -1.0134552710171902], [-0.1662990267411517, -0.2785698959633197, 0.47552162828282657], [0.4118867966216716, -0.5092817705296937, -0.628169633802898], [0.5544087649290443, 0.12431289336633712, 0.34814397857951584], [-0.8030232388027566, 0.17836007705721144, -0.3891268670527473], [0.45102877440927125, 0.12989373238062815, 0.3157295523282628], [0.3016676686385178, 0.37657062204666986, -0.27666779299512084], [-0.756129381521889, -0.9943925894453868, -0.36711152929186625], [0.31777872246296746, -0.6169467634917489, -0.47853393409188555], [-0.13658888800267452, -0.35221455092238213, -0.36382360110082446], [-0.06883771834194341, 0.1724578500042277, -0.13045988954958923], [0.2983108348519803, 0.6107606865229918, 0.06391611047261885], [-0.8125903179385611, 0.36885988022235455, 0.4654326149721853], [0.32446359366777566, -0.14341465572364562, -0.35917401606744936], [-0.86436721652411, -0.03452890243542008, 1.0926313997878003], [-0.48724689237606017, -0.3509536813689829, -0.8251563331410146], [-0.6906654662549261, 0.13489710136699615, 0.026773937616980662], [-0.015109865806314168, 0.5356304474938762, -0.336055674557775], [-0.38779452079954285, 0.2884650480090216, 0.2481228787297279], [0.9442971930782779, 0.0775491339635323, 0.744619575969795], [0.08362413922611724, 0.9462604883290439, -0.1750891181546126], [-0.2525899153571255, -0.8320947152307437, -0.13802304998653683], [-0.2457677471821878, 1.6400781284674681, -0.47364780746203267], [0.29255361808205466, -0.5743826458681494, 0.11285296723784823], [0.3037610617673466, -0.2617116792265173, -0.37111679558527016], [-0.01440075523774259, 0.9368723580531837, -0.2990487417888187], [0.6665814179665879, 0.15041782964197506, -0.4499077729303111], [-0.2414318368745768, 0.4553955379685968, 0.42047582767812636], [-0.165730812688743, -0.25318692577780105, -0.25035459727041004], [-0.28990178109719345, 0.21660473944078104, 0.15981984388110684], [-0.10806505679261984, -0.09261786210089382, 0.1499457748907432], [-0.19685197347229666, -0.624770633905684, -0.4392376900457134], [-0.36229070871147573, 0.3081288537683959, 0.10302877767108973], [-0.14611277258607858, 0.759264586116944, -0.17378299716536544], [-0.03646905774740019, 0.363915646635106, 0.7446787113689145], [0.08689098436182081, -0.5665515763621475, 0.44778558343321545], [0.5869815712057652, -0.09502801528065813, -0.8533706033922006], [0.699404649803058, 0.2044747835292256, 0.5187614321189736], [-0.12304071095397592, 0.417016663940069, 0.6456444013531286], [0.1930256560388368, 0.3496907549321361, 0.44343681760405673], [0.30021859424966013, -0.2477629241263921, -0.4025835127880262], [-0.40377959051282497, 0.24032883312578343, 0.47433892030043745], [0.3219886486594109, 0.22517165900017372, 0.06376287265577017], [-1.611747130080629, -0.4685899310643024, 0.8424012439659722], [-0.46074446337416713, -0.2342995935199084, 0.21685567922139232], [0.899104378408603, 0.30408964889810597, -1.1371094474594228], [0.3143776656823058, 0.18926310199225363, 0.10158690237429878], [0.19847485451247932, -0.640779357778614, 0.05574616941861941], [-0.35810186557037055, 0.12729177481937204, -0.034094900027969464], [0.43948091651339605, -0.024488225885798166, -0.3851395984895101], [-0.1977328338087456, -0.14791974469482444, -0.5230515767698748], [-0.2487589699359085, -0.16622806426220835, -0.027037218698277726], [0.491196622816378, -0.3404496918227816, -0.349696925582479], [1.0148992031974287, -0.4875646808687195, -0.35730482323441265], [0.20762592897099982, 0.352125590713272, -0.4608668479393013], [-0.06355204210238775, 0.5046794938156143, -0.13429289185425386], [-0.14333700837349744, 0.09212883806121899, 0.10857207856246144], [-0.2205107611078367, -0.3382298003619234, 0.057802024424528885], [-0.988927450125025, 0.13278879583317202, -0.4332747849310245], [-0.33287676118945775, -0.8526846327624149, 0.18314387373554455], [0.11139669375692385, 1.1113485249404016, -0.7996622912493238], [-0.5961974374928862, -0.45238066105522823, -0.41669579012223823], [0.7714907013296763, -0.17521098849888486, 0.08293611171288391], [0.3075369855563394, 0.07904397400909981, 0.8681683371353364], [0.4635238271327816, -0.8385744123116504, 0.2199008951656134], [-0.9340945369571548, 0.26284707888961084, -0.06796817086445643], [-0.030287094545538323, 0.1964467674331129, -0.1242918103109989], [0.9029522931182631, 0.7403407441778559, 0.39368954876045986], [-0.3009446741066747, -0.7238147141178461, 0.1713327347583723], [0.17792196088286552, 0.17092907138177424, -0.9677281808719925], [0.5168675566845653, 0.4933558362155311, 0.6757047244985653], [-0.5031126628493795, 0.1432917569376495, 0.008175083262618522], [0.7432337507469521, -0.5488814048843917, 0.21325510474631024], [-0.1037317175893184, -0.03744402050157837, -0.4808587266085731], [0.06478720061269154, 0.2838555722028754, 0.10141309572297377], [0.09762071686639989, 0.22690766862997622, 0.35458973708353664], [0.2601319927387349, -0.7986724160901504, -0.24564381995446788], [-0.13629989587828203, 0.8944676488967757, 0.4029336971949858], [-0.4841857355851199, 0.5429647796472746, 0.15213172777471548], [0.7178636360829812, 0.10351574482731692, 0.4557544641302087], [0.02122395185440413, 0.16085085670923302, 0.22866373287339314], [0.13932094344199344, 0.26942087838824685, 0.11245907405762645], [0.0876011233721162, 0.02978418654259199, 0.5595067505540035], [0.31562362283070966, -0.21864876736686667, 0.38524449954533946], [-0.18760268282915166, 0.45452290516593824, -1.0823341270280862], [-0.33070366382703315, -0.29555666791559926, -0.4519307178010585], [0.15617196108672918, -0.14684399465171222, -0.6188046434658236], [0.5426048250439388, -0.09280503849462844, -0.035823196344843336], [0.021832789354903584, -0.306338850948093, -0.11146971311931485], [-0.14103278469128627, 0.37416561107552465, -0.5691828445125324], [0.2986898156272067, 0.18802588659850217, -0.3585168418059305], [-0.5785066971806542, 0.36595298968998685, 0.19997586520838972], [1.001902270912696, -0.5767604031336134, 0.7149685726304372], [-0.4447696780781231, 0.07139082492131822, -0.6447866809554654], [-0.303786772810442, -0.6778613667934088, -0.13570288545760648], [0.6325626226261809, -1.0099174314872608, -0.07264089583661736], [-0.6126926143011814, -0.5666204819576431, 0.04096077697616939], [0.5827454197453644, -0.3723118448683451, 0.12895887885367882], [-0.08414401651750655, -0.5378318270037058, -0.28513083994040805], [-0.2780140232115968, 0.5323265784561152, 0.11024175370107778], [0.3198258357142245, 0.6135055974838584, -0.053351957085574254], [0.19165885698788448, 0.009031775218557787, -0.6489487846117515], [-0.20920304435447265, -0.421593743831915, 0.7214323288646248], [-0.33738390704408416, -0.5458125347805229, -0.844622678089416], [0.7523945954018488, -0.0965099998046779, 0.3056605936312359], [0.4942294974599133, 0.33085587320215804, 0.1410970622990248], [0.14598113204543003, -0.45093158666637057, 0.07507110362999611], [-0.12031071239810465, -0.5139066729616972, -1.2417590492872475], [-0.47587952600271477, 0.4606277352385139, -0.02408199140489059], [0.3132175834178407, -0.18796263743248745, 0.053176093550801606], [0.1747939553798772, -0.501819911602542, -0.998496586144277], [-0.4048687102983468, 0.3483398967279029, -0.35389862424513185], [0.9560054878830686, -0.31116789906227404, 0.7436754664673313], [-0.39316298659786575, -0.020377030094841122, 0.5368558358078037], [-0.04564790013246375, -0.4570055634872317, 0.2880017350124422], [0.1994878696104387, -0.23337296752674958, -0.6307957597446638], [-0.2656315848568444, 0.4326556630132869, 1.366024120113427], [-0.5442575308941122, 0.35780156058701607, -0.1294211634085344], [-0.3306378435567089, 0.2460387415764135, 0.22578409604670654], [-0.03736380204712067, 0.3038459082095615, 0.6100736874514822], [-0.6393174278682086, 0.3700646997018058, 0.7608884955988505], [-0.06447918231640845, 0.4066916232538118, -1.0050061080351744], [-0.09683293050595633, 0.5075617017466104, -0.3523605896471641], [-0.22958984464569002, 0.9195873380009971, -0.44810748569277004], [-0.475204868231891, -0.15287066315327777, -0.04421013860256809], [0.07224494577294795, -0.7513882651750943, -0.5855114137615692], [0.18537507805536477, 0.6101384792800827, -0.13301299612896406], [1.2367711069267369, -0.5900746096901437, 0.05182215002139699], [-0.18340098416649875, 1.073540436068592, 0.7055783854711294], [0.2062581014783237, -0.9101184750498174, 0.28206196983653914], [-0.6454675093766321, -0.016589793446886325, 0.15833683091536324], [-0.6328876102109069, 0.27420261818313235, 0.04816398280978118], [-0.09272379159844693, -0.5666374512460862, 0.2537679953517575], [0.04326705754182822, -0.4859155745645795, -0.5140007753794263], [-0.3537140189557068, 0.8677564462249477, 0.24810796632473256], [-0.4992575490476529, -0.24943568459017987, -0.40267195877627443], [-0.13402498278519964, -0.5179366218564727, 0.31895268869070414], [0.10710912021033227, 0.22184773534879834, 0.4223918146095967], [-0.4882676207869482, 0.37260855030566625, -0.4499818207344259], [-0.1371118506192353, 0.7884054823612887, 0.2519168002488875], [-0.5041904697759394, -0.08382519958312339, -0.8885155424201869], [-0.36794559552988154, -0.14640073626874722, 0.12522769227967204], [-0.3149659343483289, -0.6388736552643817, -0.058269965408865455], [-0.07747817148458896, -0.7630322823721464, 0.40147896637664715], [-0.2806128954476815, 0.2158359792522281, -0.6461385676014224], [0.4455955167823479, 0.4007204906053324, -0.7112497273571162], [0.3803326618723912, 0.4462274942216332, -0.3892646782437387], [0.15693969283355833, 0.11838495527025797, 0.7290443402834538], [0.049742126634977825, -0.2176326669437358, 0.7268367901232814], [-0.33081884930010064, -0.3497385774722936, -0.44890452802872793], [-0.5955736875873914, 0.08271705362571095, -0.657000454867512], [0.08438312921829393, 1.8434699628615148, -0.07696189373923301], [0.2485748788673453, -0.08937004313708084, 0.10013988486888875], [-0.5973657472911418, -0.14199386348219292, -0.08147880979023571], [0.42385374452000213, -0.23407693588670206, 0.17514773933287014], [0.4619055740803561, -0.4184564823534123, 0.2702266624788572], [-0.7541023228842464, 1.140372178828231, 0.6029044201947564], [0.6399365497859463, -0.35056698728082786, 0.1268258907184831], [0.28531904477586645, 0.6630014123259821, 0.1090760150071316], [-0.7568544329371798, -0.3049638243633502, -0.5695206876188061], [0.18842080822044777, 0.517615748038642, -0.2209380786440825], [-0.03410312756175999, 0.5379315858509159, 0.8977792312474652], [0.5888147685784684, -0.049732870659463475, -0.28885071365545284], [-0.4226669227707177, 0.014179126046260104, -0.27730491264302526], [0.08531592586179562, 0.13425072574357738, -0.08442992331672758], [0.39182961190293747, 0.5229754720823124, -0.15792391156325086], [0.13969786733377224, 0.6141627717453773, -0.4373247884394144], [0.687272637008055, 0.19274489144823487, 0.42977396930315265], [-1.0703342689945936, 0.41922884208799865, 0.1103178583886402], [0.24327583288538007, -0.039582150845393176, -0.12157980948529439], [-0.025821086359864538, -0.040561227366466626, 0.3493338856539717], [-0.7525766295869645, -0.20468509986174613, 0.40366080549372413], [1.1734720614884078, -0.03125794353282124, 0.09766905362741926], [0.29998359531576807, -0.058432973422090397, -0.0060780905877563796], [-0.05086312811393797, -0.7275505286796101, -0.2787349608599923], [0.41582778530733694, -0.13174904125039338, 0.09688178148783763], [-0.0943651845896583, -0.17329705845086207, -0.24570809756220643], [-0.14315703107182953, -0.15953188019843817, 0.39887186660677193], [0.6038475012554962, 0.727018310087535, -0.4246045069783883], [0.3827716114204223, -0.5721977214259009, 0.024280994878449112], [-0.17414706553559653, -0.33199487241128495, 0.1795576974445959], [0.6881853790379423, -0.14380289247438638, 0.03000684417579829], [1.2667301285623778, 0.1584957251616929, 0.40953989260792206], [-0.4374425450167914, 0.015380860200539855, 0.39398059776829997], [-0.6710875353794905, 0.1723899728504558, 0.38763974032010845], [0.34025994432473744, -0.6227158073414983, 0.024040853735937926], [-0.7294726862614235, -0.009701805001624333, -0.4772144433602288], [-0.8649272030427282, -0.7423796298953224, -0.27697066908278484], [0.516089540520498, -0.5837805463403859, 0.2548787124134795], [-0.9654846352514865, -0.15626914882962986, 0.0440687278655433], [0.1147406720219137, -0.051716220523843885, -0.5182276708643129], [-0.10756369145225923, -0.3465977164477575, 0.3630538124705477], [-0.7452577240594231, 0.800362660063243, 0.3372239843560307], [-0.29379597568442517, 0.2526197401671162, 0.1348209966794337], [-0.36599052781290614, 0.07011092919602842, -0.48113486321141785], [-0.43866279112209994, -0.1634188756936032, -0.624731553120179], [0.12621911010143128, -0.22693492233565737, 0.03355702500641335], [0.23291479673878926, 0.23870080987698172, 0.4711918886255585], [0.4655066627763001, -0.08011612450617867, 0.9684743153426215], [-0.4277006307879383, 0.36616587712681686, -0.7586063834137013], [-0.1305817598938615, 0.02342378870164794, -0.6959876521756773], [-0.11975381120465793, 0.44344761624215684, 0.13169196273472156], [0.5820954445759123, -0.8807364092212377, -0.05376590487941045], [0.35353558431662463, -0.9323384727137378, 0.8302784871464834], [-0.038931147234217235, -0.47819557676474983, -0.08416818489801625], [-0.2900539904723183, 0.32112167228623345, -0.31365981335908183], [-0.23618267031621665, 0.28098673401428886, 0.16682610312460774], [-0.44384459474755, -0.5549327559873289, 0.7047864853437905], [-0.39378262273646525, -0.0943410162091486, 0.4427107377470422], [0.48046689031179896, 0.04292715755210682, -0.656035776530572], [-0.6924133029645525, -0.028085200814846886, -0.0032179941538222866], [0.8511872216125378, -0.19378104648498015, 0.26808801791418047], [0.2258288332616926, 0.21832686510731206, -0.21528679137171003], [-0.3673357295876583, 0.033745229841871796, 0.025954783783960707], [0.636476357606165, -0.7163785662337899, 0.4816166881590259], [0.6865496424762119, 0.6368846489705203, 0.3963038476224018], [0.33055762510225123, -0.19612795049872972, 0.009991825567740628], [0.18169171402151546, 0.03754377934878858, -0.005567983492743323], [-0.7072645156773267, 0.37172666152749345, 0.5281295077812195], [-0.656349451256336, 0.4501947081712559, -0.005341212092641753], [0.1711908098004856, 1.0095482209084108, -0.405097538581896], [-0.247645681769877, -0.2429277053618681, -0.03191408935261626], [0.12680583610486867, -0.509072482638897, 0.1840427318021603], [-0.4981756283541978, -0.24271276104159045, 0.031953170138121295], [0.2484046717620537, -0.4544879381473285, 0.350470827979651], [-0.04360387220637817, 0.33231368934566813, 0.9401582293607778], [1.1032192073344929, -0.4256206074015191, -0.3538939962573747], [0.6205324255618356, -0.5528367917541906, 0.5123727521306247], [-0.5624198117367142, -0.3448658205848503, -0.05055202449248344], [0.6290607785565852, -0.4003255689833867, -0.015176200297500341], [-0.29281689916335174, -0.12785484666316166, -0.09389312983842645], [-0.09040002752348321, 0.46247481657448863, -0.26509885204390743], [0.596674634452737, 0.03446616749026727, 0.1907687406759212], [0.2638287265149938, 0.8846393455631217, -0.34604390057948226], [0.40929152393162027, -0.37678556636694754, 0.1674657938768217], [0.15892509958138637, 0.23628859981376973, -0.3220308147700874], [-0.17836676192841625, 0.04202572838118153, 0.33065995505377094], [-0.5770118571350866, 0.8884106413643575, -0.1212969880112448], [0.42281656104153303, -0.20289663970402896, -0.13481688291253843]]
| null |
[]
| null | null | null | -826.080035 | null | 1.878016 | 0.759624 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:52:13 |
5423446868195075084764934966858995262111199630805352548977940658877462584660007520111269186660723476289069362520359164384314996132095988314807504611037815
|
PO_5423446868195075084764934
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
12443181908087589865887084227298061648333662915671947508977303207857397244510806446593139333564813438378915321820181701458918261804489409677344369826846064
|
CO_1244318190808758986588708
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu214Zn73
|
Cu214Zn73
|
A214B73
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.7456445993031359,
0.25435540069686413
] | 2 | 287 |
[
[
28.834357303620003,
0,
0
],
[
0,
30.18900808946,
0
],
[
0,
0,
22.49440937733
]
] |
[
[
7.170840484609999,
20.166977804160002,
14.853929596990001
],
[
9.896160244079999,
18.35710779584,
16.033809095040002
],
[
9.58177089661,
20.6329287362,
14.99022971688
],
[
12.277329741600001,
19.14079247399,
16.14449175636
],
[
15.4401677529,
16.9587999075,
17.21278899219
],
[
11.91355230472,
21.29928958168,
15.11336920478
],
[
14.470551444029999,
21.58205001986,
15.29425248692
],
[
17.22383820795,
19.71355778348,
16.04105881994
],
[
13.957027499690001,
23.962341083560002,
14.12735899245
],
[
16.60944254387,
24.57649861799,
13.847868868130002
],
[
8.97793760545,
16.3276504996,
14.989102569870001
],
[
8.206588043170001,
14.34435860484,
13.79913166643
],
[
7.6452212062600005,
16.6619316105,
12.59716961217
],
[
12.02463184879,
14.65618144386,
16.297852542730002
],
[
11.10365219799,
12.41603232507,
14.94239740785
],
[
10.74260002266,
14.69234010827,
14.03636171553
],
[
14.68055004471,
12.658522393550001,
17.129671160799997
],
[
13.85275846361,
10.69929746875,
16.20664888678
],
[
13.4740106094,
12.8957789015,
15.014762362599999
],
[
8.17317051562,
20.95310198828,
12.929561561180002
],
[
7.18155102709,
18.9610998401,
11.78122101233
],
[
8.533518885540001,
18.56379904027,
13.850398334189999
],
[
10.889801188749999,
19.045768160100003,
13.87960890459
],
[
10.109709622430001,
16.87742836021,
12.826017497590001
],
[
9.76508839295,
19.403290724839998,
11.56514216792
],
[
11.515500073550001,
16.89518754033,
14.90357169136
],
[
13.9584721529,
17.31402055229,
15.14571779479
],
[
13.22657802774,
15.02092198288,
13.92069949864
],
[
12.66864025779,
17.39829198954,
12.97004889345
],
[
14.514097419359999,
15.06596023735,
15.97121803948
],
[
17.03399066743,
15.40124149278,
16.00158221574
],
[
16.02017220375,
13.38244182132,
15.01911748931
],
[
15.60338181501,
15.74673057254,
14.03882768035
],
[
18.619711882089998,
13.912592507000001,
15.021779249620002
],
[
10.24787773713,
23.528410651789997,
11.72857848437
],
[
9.28999857412,
21.60648741372,
10.7111774924
],
[
10.7779596298,
21.299448334780003,
12.833568853380001
],
[
13.249830065120001,
22.02490766762,
12.99612144424
],
[
12.285722488820001,
19.79717833302,
11.896100047260001
],
[
11.951647756949999,
21.96478786865,
10.50423753478
],
[
13.433750823239999,
19.496002535240002,
14.06813879438
],
[
15.92481980012,
20.057517541710002,
13.97065909921
],
[
15.15268176411,
17.818908327990002,
12.931000922620001
],
[
16.590000580890003,
17.80973239881,
14.885780760620001
],
[
19.15863103066,
18.121618739069998,
15.143442333689999
],
[
18.36443160552,
16.15574205938,
14.01210953362
],
[
17.66089078402,
18.436521388230002,
12.75604971465
],
[
19.56677995899,
15.76885017114,
16.28292975133
],
[
20.750252568870003,
16.39860784353,
14.09898981348
],
[
11.50096887313,
24.14562153751,
9.76440046285
],
[
12.747450588400001,
24.11292898245,
11.8888079882
],
[
15.28796057239,
24.59708889506,
11.96152749154
],
[
14.356878932659999,
22.64610854792,
10.66357802125
],
[
13.929552629849999,
24.76444112131,
9.58997843188
],
[
18.26267086842,
22.85633998648,
12.91210930372
],
[
17.53209968576,
20.57698943553,
11.722619951350001
],
[
16.87692035029,
22.95196227038,
10.676087765530001
],
[
18.63894746604,
20.354010123040002,
14.1169606644
],
[
21.05878921872,
20.98438164075,
13.95266178944
],
[
20.17340201294,
18.70547030671,
12.84113079271
],
[
20.00436171206,
21.10566900915,
11.822131686199999
],
[
19.46589236394,
23.491770436310002,
10.88540901965
],
[
22.35078015599,
21.60459825183,
11.98906057085
],
[
6.700312171519999,
7.64515770502,
12.608758588470002
],
[
7.17825954615,
12.17807201171,
12.824218295789999
],
[
6.13100238784,
9.95177145501,
11.70399821272
],
[
10.15798114837,
10.2424325058,
13.96848947351
],
[
9.02287002452,
8.19641196946,
12.850708896410001
],
[
11.57878964275,
8.675391239240001,
12.68747895899
],
[
14.60281923518,
6.644050072880001,
14.070652385130002
],
[
6.268297360490001,
16.74216013547,
10.65741840097
],
[
5.59341147354,
14.48831062415,
9.32585031587
],
[
6.74655165778,
14.42305780828,
11.54683793549
],
[
9.24879156113,
15.0517518349,
11.65113872219
],
[
8.54842050986,
12.83087005068,
10.719490863070002
],
[
8.10582215883,
15.20181055679,
9.57378032391
],
[
9.69379237574,
12.54383915411,
12.831949571760001
],
[
12.35154152408,
13.07525986459,
12.86924067495
],
[
11.25984937308,
11.02184143379,
11.6356497114
],
[
15.107199000960001,
11.05196218863,
13.96028193824
],
[
14.16295143747,
9.04056041163,
12.78947782574
],
[
13.91890029684,
11.247710052699999,
11.6162818332
],
[
18.22953909645,
9.36957091961,
15.25316189287
],
[
17.11602897774,
7.11011742386,
14.11964888356
],
[
16.83416814046,
9.5755107327,
12.89934026271
],
[
5.81803123473,
18.854031457690002,
9.369279872260002
],
[
8.372818414180001,
19.42934740032,
9.51459187646
],
[
7.51378951477,
17.35751890169,
8.53075128983
],
[
8.84084901183,
17.40384834804,
10.70648898418
],
[
10.62701189055,
15.49977954195,
9.71446202936
],
[
10.08435146059,
17.901978533450002,
8.44098170355
],
[
11.8781715305,
15.24285881668,
11.79904898546
],
[
13.533712358539999,
13.73264057638,
10.74502894509
],
[
12.993761314819999,
16.105808917660003,
9.49436143975
],
[
14.77460067292,
13.26066761008,
12.909860301470001
],
[
17.12254843838,
13.95007940568,
13.00466765279
],
[
16.298789186020002,
11.73853230374,
11.87168911225
],
[
15.813179328430001,
14.12212014015,
10.623397611640002
],
[
17.71294063374,
11.582578550070002,
13.8367614429
],
[
20.07730876151,
12.075390506629999,
14.00176941504
],
[
19.343858855969998,
9.99512163485,
12.7372374723
],
[
18.69689234754,
12.34736102578,
11.75484153888
],
[
20.68783084995,
9.571430778029999,
14.960299465759999
],
[
21.77651198382,
10.318628702029999,
12.864949049480002
],
[
8.05347067822,
21.76971205937,
8.56987863721
],
[
9.45500125449,
20.106778628639997,
7.37179015859
],
[
11.09948228323,
19.90655921892,
9.65614143219
],
[
13.65809012062,
20.38370224451,
9.55403143827
],
[
12.52465119609,
18.26876169569,
8.42094177056
],
[
12.11877243709,
20.386670927479997,
7.29161984309
],
[
13.843100983360001,
18.14137820825,
10.54674103142
],
[
16.44286820781,
18.375909454650003,
10.57172876936
],
[
15.52946107988,
16.49458996779,
9.47853904745
],
[
17.017760808840002,
16.23735173632,
11.872091286769999
],
[
19.481931718810003,
16.69179836038,
11.74707851229
],
[
18.498191675810002,
14.537651087630001,
10.79857107395
],
[
18.22779810412,
16.87109940329,
9.644118530750001
],
[
19.7407892319,
14.33690250091,
12.85543973879
],
[
22.39810974687,
14.88012915026,
12.824731597480001
],
[
21.21455246867,
12.70562973009,
11.871789655879999
],
[
21.08612121077,
14.84089067571,
10.72679879744
],
[
24.38828094263,
10.92262074629,
12.93568943084
],
[
23.81663748838,
13.150789297800001,
11.8770602588
],
[
13.222910831130001,
22.58832771129,
8.397181723260001
],
[
14.734049839410002,
21.097858356630002,
7.39008909925
],
[
15.98414054182,
20.77389090546,
9.817598626659999
],
[
18.49750903748,
21.411692068249998,
9.5138616122
],
[
17.79038039592,
19.23708152091,
8.600459776040001
],
[
17.21714941067,
21.27132257723,
7.407012179710001
],
[
19.12285866546,
19.01794932521,
10.66517084402
],
[
21.563719328580003,
19.26662018105,
10.633811815
],
[
20.60618942239,
17.25679005974,
9.70377794573
],
[
20.27887757258,
19.590497672130002,
8.37842239861
],
[
21.76897121157,
17.13297851705,
11.86849817494
],
[
24.3804014971,
17.463920521080002,
11.88389193387
],
[
23.37744174546,
15.38559902066,
10.57849165142
],
[
23.16189736982,
17.620440494140002,
9.67573156473
],
[
18.214478719029998,
23.5805504616,
8.60258177581
],
[
20.96121956346,
21.581769556050002,
9.68432010744
],
[
8.25001230779,
6.09301806278,
11.831730956980001
],
[
7.51235015333,
10.690730093119999,
9.563202075680001
],
[
7.76249212123,
8.36335143765,
10.49409850346
],
[
10.29700123804,
8.87320818538,
10.68159120633
],
[
9.5252389177,
6.80091930276,
9.50627850579
],
[
9.1969375069,
9.009238425,
8.48766040672
],
[
10.83072916024,
6.3145103879,
11.577260321219999
],
[
13.3546282782,
6.969102336900001,
11.58136144297
],
[
12.45775793152,
4.7293606844000005,
10.63796056268
],
[
11.852781618040002,
7.12570168651,
9.4403589269
],
[
14.90221170647,
5.21733067141,
10.49245805476
],
[
6.621009706300001,
15.14864943537,
7.27426812926
],
[
7.07956803565,
12.8181486356,
8.38266110638
],
[
9.37904847968,
13.396988897049999,
8.45867738243
],
[
8.662140647160001,
11.3104704449,
7.3964921409499995
],
[
8.28719228381,
13.76460815895,
6.27448873139
],
[
9.89950993449,
11.13151865881,
9.35826769889
],
[
12.4407925169,
11.52421032697,
9.444020831740001
],
[
11.567481130260001,
9.52998034362,
8.50938841434
],
[
11.41134745641,
11.79767841703,
7.2948319474800005
],
[
15.537229398240001,
9.660988693510001,
10.53290834464
],
[
14.48417246001,
7.73544059299,
9.40857126451
],
[
14.18964841712,
9.965688810109999,
8.48887222205
],
[
15.76160044624,
7.54749808967,
11.73654788999
],
[
18.266401566269998,
7.738388108880001,
11.82617989025
],
[
17.32129144427,
5.71606941037,
10.66846232496
],
[
19.83663906191,
6.07006236452,
10.762878085299999
],
[
8.58094902005,
17.75586747198,
6.14762912918
],
[
9.3676500071,
15.70209978436,
7.35653927745
],
[
11.9396618979,
16.07487852201,
7.170369517079999
],
[
10.79990989176,
14.03889118159,
6.21934848799
],
[
10.265388204059999,
16.30675859164,
4.96881856867
],
[
11.852882161670001,
13.85136143633,
8.50617101818
],
[
14.48590816057,
14.337378760210001,
8.54637788664
],
[
13.840169342780001,
12.25305110084,
7.44590139744
],
[
13.266139300259999,
14.229648906549999,
6.21189767583
],
[
15.094308249240001,
11.91647865353,
9.59114791305
],
[
17.43076758203,
12.54791910878,
9.62017856327
],
[
16.25116854779,
12.535488741049999,
7.36695877258
],
[
17.84664778633,
10.145169773200001,
10.724888468469999
],
[
20.54898009692,
10.738012058070002,
10.60760167819
],
[
19.50878215979,
8.41443818523,
9.7753808856
],
[
19.043418614220002,
10.7574275622,
8.46194240452
],
[
20.90214753495,
8.37948075261,
11.60922790379
],
[
22.03642255914,
8.91390189668,
9.58459141002
],
[
13.68780870094,
18.850501847100002,
6.303757511260001
],
[
13.053849363169999,
16.75907792416,
5.02964746482
],
[
14.300479248,
16.61133170576,
7.4293804915
],
[
16.75845878707,
17.10049234102,
7.53748076906
],
[
15.64906037365,
14.86720135615,
6.18739148896
],
[
15.57470042161,
17.144789747689998,
5.20628145565
],
[
19.69514242388,
15.17219781187,
8.676470760319999
],
[
18.69303993898,
13.0122507592,
7.44326080421
],
[
18.35965842898,
15.311498365350001,
6.443349112090001
],
[
19.959879093439998,
12.96569905851,
9.64995006129
],
[
22.71657904901,
13.30708172475,
9.49093237279
],
[
21.642397364940003,
11.44818875915,
8.57409088613
],
[
21.09412236701,
13.4979823275,
7.46454959492
],
[
23.0565593962,
11.1766415816,
10.76329084336
],
[
16.23854238457,
19.355289079170003,
6.29550764183
],
[
18.83355759956,
19.74874805398,
6.35919938555
],
[
19.16088003291,
17.41709894012,
7.40934055851
],
[
20.90332230789,
15.75220755449,
6.444672054590001
],
[
22.20045155383,
15.62599883999,
8.446580396209999
],
[
10.37546231183,
9.75799742115,
6.24671223066
],
[
12.961661438,
10.02854974594,
6.43985125212
],
[
15.65931053214,
8.21381130922,
7.1927378288699995
],
[
15.8891215197,
5.9431921787699995,
8.36210257993
],
[
12.429891470700001,
12.19851941099,
5.0348016488
],
[
14.865640284,
12.7115194701,
5.17194845189
],
[
15.53249855586,
10.450758907159999,
6.12174179034
],
[
18.49041806568,
8.69799768068,
7.475858107410001
],
[
14.34687219559,
14.979677927500001,
3.99866249926
],
[
17.56018840092,
13.227117788280001,
5.2706611294700005
],
[
20.446430886090003,
11.33377010821,
6.33534937816
],
[
7.502099994840001,
18.08895264286,
16.30927218239
],
[
10.129659595329999,
16.12553134445,
17.160940229730002
],
[
13.19189047539,
14.372748950890001,
18.49575216984
],
[
12.917951417800001,
16.75464871267,
17.24410039528
],
[
15.80944863058,
14.88434139918,
18.1294981846
],
[
8.92143737716,
23.138417786330002,
13.92880119851
],
[
11.46377831357,
23.428279779849998,
13.99565212892
],
[
14.76433993089,
19.29350237265,
16.23881755661
],
[
17.81255820399,
17.36206982389,
17.066799641430002
],
[
11.21166780723,
25.68425129094,
12.79240946632
],
[
13.58806941998,
26.19035088197,
12.93345101213
],
[
17.10189995184,
22.105898207470002,
15.260988420699999
],
[
20.18281078,
20.41683930825,
16.21781981325
],
[
19.712192506820003,
22.61107173875,
15.10348947019
],
[
5.79900202981,
13.77891181326,
13.77907056636
],
[
8.35959957272,
11.885368337700001,
14.866942059420001
],
[
11.42994802796,
10.09515196316,
16.21832782317
],
[
5.704961985140001,
18.27167216919,
14.00126140512
],
[
4.917620693920001,
16.09161109875,
12.83862249373
],
[
4.55361041916,
18.51500892087,
11.65568964439
],
[
6.485439850670001,
16.05274833987,
14.78085025329
],
[
9.26921779333,
14.12440089302,
16.00271994629
],
[
12.19784206443,
12.202938038940001,
17.231177892940003
],
[
16.44460920014,
10.969177738750002,
16.386389146600003
],
[
5.6187908024599995,
20.42477167148,
12.72394983783
],
[
6.589798846840001,
21.08715839769,
10.574808579499999
],
[
17.296092035530002,
13.09724187717,
17.25819237879
],
[
19.248331823930002,
11.55960168473,
16.11194207909
],
[
7.887711274740001,
23.275268250299998,
11.85389818151
],
[
14.7417599483,
20.10937159594,
11.927009275829999
],
[
21.14118736939,
14.245058540790001,
15.05799083173
],
[
15.79774852711,
22.40695758631,
13.04222863625
],
[
21.76629886772,
18.78238089189,
15.23515929133
],
[
23.19711939094,
17.067381736130002,
13.883339602440001
],
[
22.867341576310004,
19.435141888470003,
12.92798990549
],
[
17.88692873957,
25.09598109535,
11.844182491789999
],
[
20.705441860510003,
23.34595042219,
12.94179084165
],
[
9.72949065616,
5.7272297533000005,
13.8022591025
],
[
3.99866249926,
13.93161112838,
11.57555107951
],
[
4.58419155799,
11.76401746806,
12.737819567
],
[
6.02625180069,
12.181781542480001,
10.57798893327
],
[
7.453008244549999,
9.69563920347,
13.75830036911
],
[
8.800520432659999,
10.46714751885,
11.763848131420001
],
[
10.446461989920001,
7.99803938747,
14.82757129062
],
[
13.150789297800001,
8.364991886350001,
14.92327824284
],
[
12.22461842063,
6.34668964127,
13.81302785445
],
[
11.001658623010002,
13.17573999335,
10.71156908338
],
[
12.63814907905,
10.77900740026,
13.82502958881
],
[
15.591750504550001,
8.82784184117,
15.20401193311
],
[
19.590989806739998,
7.66520822155,
13.83671910874
],
[
11.330150537529999,
17.56860760699,
10.68317873733
],
[
14.28999095986,
15.872669406770001,
11.861978714300001
],
[
22.15037024255,
7.957091671210001,
13.9089411857
],
[
10.645279080589999,
22.26478889349,
8.31249223618
],
[
15.10718841742,
18.91278068823,
8.37168068363
],
[
22.897557583010002,
12.56210105238,
13.93552174641
],
[
15.64677962078,
23.03929764246,
8.586441877310001
],
[
24.83568951259,
15.222527836340001,
12.77334851078
],
[
11.19878234728,
3.99866249926,
12.830938843690001
],
[
13.560081248449999,
4.68997933206,
12.76416199806
],
[
16.15712850312,
5.30036912625,
12.79342019439
],
[
12.86294876042,
9.34391112688,
10.649200282159999
],
[
17.11000165171,
8.02315941966,
9.38991248349
],
[
18.76761156182,
5.53674190861,
13.02498804959
],
[
21.315821071160002,
5.986161351170001,
12.59213184713
],
[
16.56581190022,
10.36454009855,
8.31159792705
],
[
23.642570006,
8.735018903599999,
11.89290910995
],
[
11.1655817823,
18.284700506929997,
6.30717070291
],
[
17.07329264322,
14.80779065436,
8.4428602819
],
[
18.009602551710003,
17.66222960183,
5.19634880336
],
[
21.86383148059,
17.8082877456,
7.503200683
],
[
13.19013889952,
7.79697858632,
7.35533804566
],
[
17.97531188211,
10.93237877017,
6.324220785850001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12448450131088192690888488768633677149651279451999418518646366812930930459587293541581467729927006948420707338397198738340863874075980486121743134670595719
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.8395935980599527, 0.1756326496056497, 0.7411367580720899], [0.09678305108235123, 0.3686295092762196, 0.366467724772757], [-0.44088679634985345, 0.6056097361492561, 0.2837830670613463], [-0.31243956725377336, -0.5212584886244005, 0.1788321318084433], [-0.2607619132945726, 1.1885942685954078, -0.33439165584863967], [0.3964236610832264, -0.12249203729431975, -0.1397189503891105], [-0.06734390673809973, 0.2294098673440221, -0.35034587231020725], [0.5966005866486223, 0.441057517676007, 0.683727598386059], [0.632477776183966, 0.19585387077933258, 0.1924379015936756], [0.04456597943900865, -0.22768105680628634, 0.8236162416595993], [-0.33236665409444466, 0.25050474976208725, -0.06540786519301489], [-0.3123809460755158, -0.14892710336330284, -0.11940311257683646], [-0.3568677355017906, -0.46945382211230835, 0.8719776852803531], [-0.4708257633718798, -0.4960868632131262, -0.22016777579294383], [-0.9486552148829509, -0.049669107272586846, 0.5104619074077734], [-0.0714869842224951, 0.08708587406848407, -0.5817097789294811], [0.6562584341637783, 0.8865512187276969, 0.7269056957187772], [0.15761589326696776, -1.1832412294229422, -0.5298068962327644], [0.5407577437079641, -0.06052585233005727, 0.40090869544079083], [0.0905589217698129, 0.29591456563548746, -0.5506204998393657], [0.5639547610095105, -0.6441356773442896, -0.7014615332506914], [0.09744999554024633, -0.21303296133396585, -0.1794630808060048], [0.9421174108446484, -0.07255707783612632, -0.2067460970762747], [0.523145679187604, 0.5793016826331644, 0.2931609129199684], [-0.11845283242402989, -0.09860596403781623, 1.0550464827700592], [-0.11031477306346875, -0.4706596700334834, 1.0874670796716552], [0.14585103416736725, -0.1540909092585862, -0.45393360805819133], [-0.4710684756187005, 0.9568431536671171, 0.31631370722739066], [0.12517369908917164, 0.2952645904660353, -0.9814141691116824], [-0.56237558874259, -0.49138945563959363, 0.774594538452155], [0.012538761496772553, -0.1578097545319072, 0.4468029073661086], [-0.10526306731608139, -0.814687310613423, 0.245788830237526], [0.8097785582656463, -0.5044588930658556, -0.8218123548760249], [0.07319111215885926, -1.0216221267460182, 0.31181170358138327], [0.44688158315798066, 0.6965687217496337, 0.2520988344340031], [0.05752074561306503, -0.21814688780564412, -0.7573845946458072], [-0.5197718761126234, 0.4734467471050265, 0.09387513210825967], [0.04097311827685519, -1.1611621282751845, -0.18607801797359344], [0.392499641686004, -0.551084841277669, -0.6909493161706995], [-0.1605891182905217, 0.015575749907203108, 0.972252296015062], [0.10220705273376021, 0.6364028240229122, -0.2450627503805115], [0.7368044473105123, 0.0018080005504696644, 0.21174792340005696], [0.01735084032251064, 0.8491833029136812, -0.500793526762173], [-0.17445508383187963, -0.5704894797226414, 0.29507175764281973], [0.3867475671246975, 0.4421718342837623, 0.332319859996011], [-0.7231647389483941, -0.09267185529139418, -0.549502583685577], [0.26558479075841074, -0.3726887687601239, 0.4474425981183226], [-0.03454484328213924, 0.3133286551240128, -0.2524726730006104], [0.41352870383374485, 0.7376076602968131, -0.08522696565268549], [0.21428868867874598, 0.27925278126793396, -0.44486583737929997], [0.2608930396143592, 0.0034097985353140907, -0.7901276080278197], [-0.4225928749666029, 0.3765659940589127, -0.7225913826873662], [0.2674169596893901, -0.46827059990905734, 0.516745686340293], [0.051119724324030225, -0.33122662644359396, 0.33232654486721586], [-0.05549420119628433, -0.35818259824569015, 0.47064270074504044], [-0.3766899212866326, 0.7562342825777183, 0.3296736794406308], [0.462921674503487, 0.3109586111714774, 0.41409588944442977], [-0.23939860758659132, 0.15490697776643472, -0.5601284435760506], [0.7647214979035152, -0.3785246613219215, 0.29465986673243116], [0.18715171113325801, 0.6483337764609092, 0.7394645118291641], [-0.7526887297348603, -0.06377212863128452, -0.19952592195421992], [-0.12030299908517601, -0.4854527757888621, -0.9242693189486726], [-0.08838273908221687, 0.024834810746724376, -0.4917036445862196], [-0.5291456082043504, 0.43684656303783975, 0.023374937719766647], [0.05070371964674639, -0.666569590886764, -0.4321368141636214], [0.11534796685982743, 0.04128010813141446, -0.18716405243394385], [-0.5228674857013117, 0.3751256614247075, 0.10257677753347232], [0.6106547570254386, -0.7192036956491142, -0.29970797293378515], [0.41536550075248135, -0.46203772884186656, 0.014114848438521564], [0.5114327563950563, 0.18078102887507583, -0.18538381981001723], [-0.4408225187421148, -0.010915880456589883, -0.5525287734579075], [-0.0879898743437189, 0.1145190428304312, 0.739554500479998], [0.18440782861411523, 0.3896575429822367, 0.05380395722319167], [0.2427220170171048, -0.9224844583369888, 0.41752471415163445], [-0.6576483731535165, -0.09376200351863984, -0.2840777156152198], [-0.718716728492887, -0.010945191045718658, -0.618668374937418], [0.5811533919568962, 0.6025614348798636, 0.24193783020269463], [-0.7011643135925083, -0.6900807971349363, -0.5280158649707377], [0.2134998738765786, -0.49858751926458633, 0.3847169089410215], [0.2192210951861706, 0.34059367366411597, 0.5035327812935586], [0.3860739377955976, -0.04618474671229605, -0.038736771748415895], [-0.380557890609907, 0.8006223415985066, 0.40530065582234975], [-0.524514535122004, 0.04380184723821288, -0.38053886443801643], [0.020144088044396654, 0.6037914511815482, 0.007713827149486757], [-0.3111036214545355, -0.9799501823178295, 0.20209702626376155], [0.2874016392665952, 0.17365701305419792, 0.6567346026819054], [-0.39387981047936593, 0.7860894315992536, -0.3257949114792563], [0.1949771242097789, -0.4092858675021393, -0.712373299940386], [0.0641418534309966, -0.9186252307683668, -0.8320175821014574], [-0.8437896402931248, 0.17623994444356342, -1.0628574976624467], [-0.6742073133486883, -0.43465495372438645, 0.20183580206591212], [-0.32180558603257153, 0.5828626621018795, 0.06642910782476483], [-0.8690106309071423, -0.5585605841680922, -0.4132957617833004], [0.11367417795431584, -0.7682716787341303, 0.2235276949046528], [-0.17992999334861753, 0.8802196172550198, -0.2854686830466818], [0.5682896428753976, 0.29743203139897895, -0.7069595827062152], [0.02792990611455057, 0.30007769773349724, -0.7732025425789691], [1.1217902937623119, 0.30699756787219756, 0.6039868551090735], [-0.30192889283636726, 0.3958189373496222, 1.0593983339243893], [1.0014101615478497, 0.06580792902357957, -0.3997265016792636], [-0.1942109351255355, -0.08807112123990042, 0.0986157342341925], [0.5743718472300493, -0.6091645449676284, 0.09250884727816924], [-0.2997758500875571, 0.6503634062028613, 0.06355718431100683], [0.6175124064398481, 0.6325384542456711, 0.29761200870064686], [0.20956505584125612, -0.29210676015305637, 0.24057360225605182], [0.42967061090990905, -0.19050597381548603, 0.05416905403514658], [-0.27068483326681747, -0.09710083957501058, -0.7260716294807618], [-1.2018781361210855, 0.377764642888021, 0.3417069618301475], [0.30443777642161796, -0.11434986416686337, 0.21184871068899097], [-0.1045030488821809, 0.770331647506935, 0.32210794789937364], [0.24042087866006506, -0.07905374420547606, 0.5770905329269587], [0.14126675518345455, 0.7340214840058644, 0.5682387350100687], [-0.23075764022308384, -0.5644535552455615, 1.050897234635321], [-0.7186195407499864, -0.20159206137736754, -0.3329400103554725], [-0.8112852253910376, -0.5463756066243126, 0.5630636162558234], [-0.7002325453907304, 0.5559128609501263, -0.3898004963818472], [-0.9221332454883054, -0.07374698491058217, -0.025085750527335637], [0.04296983788364521, 0.4147196393499245, 0.19222912792374083], [-0.5799413733853783, -0.16390687129155418, 0.764610426197343], [0.6863295559473152, -0.3251999579420284, -0.1675028177788791], [-0.41745683699786257, 0.5902278475069924, -0.0747188623395889], [-0.4742525311956369, -0.05604081797249288, -0.4544647982085427], [0.4590578189471078, 0.16905473634011842, -0.7568734591090703], [-0.8376554996314203, 0.4466866934513174, 0.07992689122899639], [-0.055749768964652766, -0.3933835873476244, -0.7455503157298491], [0.5980645734424753, 0.05328510837352617, -0.3190910141025575], [0.5806597399294643, -0.26876473256845185, 0.4057398004384195], [-0.332207759848115, -0.3306177889430945, -0.23912298520460845], [-0.08326109929760997, 0.7463535287161498, 0.19788864272990384], [-0.499907524217105, 0.05899090305726092, -0.28040000801085146], [0.35579198545867835, 0.9871153358076602, 0.16220274335519], [0.44469048806538924, 0.06595293930663772, -0.764324519398122], [-0.0634132024696725, -0.14273794106937426, 0.26677881159976186], [1.0059481606541907, -0.029215972490183286, -0.3708637989212113], [-0.2793437983604917, 0.179865715740879, -0.5407999098186406], [0.9017053075281354, 0.1821997642330809, 0.3742597134932539], [-0.19876076131170034, -0.009798992744525005, 0.1105646844023562], [-0.24719779539915485, -0.20017589712367204, 0.2549249922910512], [0.0012948081302851578, 0.04131404670830041, 0.1382421080737098], [0.6780644840338627, -0.0806987367427208, -0.5394536796021646], [0.10343398371027349, -0.7565515568495157, -0.22417407052807156], [0.15603209301229012, -0.121049133555805, 0.10575106291403238], [-1.1415703134364774E-4, -0.5171416364039624, -0.4985016443806476], [-0.5097147444954205, -0.062165188437821005, 0.42721366363171104], [-0.5362799084424664, -0.1390818307412061, -0.4940567192503121], [-0.353443538782343, 0.37859665224258865, -0.13232702549917832], [-0.3678448082409475, 0.07251079795855456, -0.2379217652711906], [-0.13441476219852613, 0.3480457623948914, -0.24005886717328156], [0.7673733348883764, 0.033072114733633806, 0.11330702425891329], [-0.1027618970437593, 0.3729679906881402, 0.29274079447578927], [0.663366509137937, 0.4069785584947566, 0.49753953714801713], [-0.4229908819137199, 0.4582926583045882, -0.15852195042565023], [0.9913401744090988, 0.3132967734305745, -0.24822983666900483], [0.15288711822085885, -0.23477061982941638, -0.9111875402217248], [0.2441170982154621, -0.421890963490098, 0.08770293910277406], [0.7840685436119539, 0.4419358069081463, 0.8904654679285431], [0.6808968125412538, 0.7258705691237557, 0.6282513949199415], [0.04882989882595246, -0.8981412427342487, -0.7069194734789863], [-0.9064885899856066, -0.15141901766011057, -0.7249727394988636], [-0.42361154649404326, -0.018042981602639244, 0.5498795075773558], [0.042767749084915235, -1.0778413793575932, 0.38703450236564235], [-0.4732708835702539, -0.1510996865048655, -0.3474189271642251], [0.25765190552175105, -0.31305303274203, -0.14080601329118467], [-0.2371437491071233, 0.5556588358443435, -0.5304347599051544], [0.0571607910097292, 0.10924005146208035, -0.37604457410493763], [-0.398299538787468, 0.38025090075534773, -0.21507081860970853], [0.4622387891988727, 0.012712053927235657, 0.7806587450766398], [-0.3120785842087137, 0.30109174127318045, -0.04327991306337593], [-0.6340266094200339, -0.10742279493609634, 0.25103593991243855], [-0.13852595798948317, -0.2511238716798249, -0.19679592339834864], [0.3985119120034361, -0.18600962659895964, 0.8548752136341443], [1.079553220606886, 0.15851115178755015, -0.39748552716306707], [0.15803498326942303, -0.12880975480372542, -0.46445868065973095], [-0.2855987809247446, -0.5539994451229653, -0.3464146538209182], [-0.19116211963528104, 0.6017505085806341, -0.31942371500021216], [-0.43161179466361294, 0.9001595596172388, 0.0384158979305851], [0.49796171247564386, -0.3742746258982492, -0.12013587730505583], [-0.20560864052973346, 0.942193515532211, -0.4944727239275959], [0.8499602906360245, 0.2695170376894237, -0.4752984564287584], [-0.42443995630257764, -0.7296315805077531, 0.10211603564120245], [-0.01849395329853284, 0.2611290669899751, -0.8879745820734591], [1.0988884392355007, 0.130421837205808, 0.9292243511740211], [0.3491076284747321, -0.5246616022885098, 0.43454285357649036], [-0.06952317475086721, 0.7444354849012319, 0.16842892955117597], [0.5359127547470639, -0.1680201239659589, -0.5131934486262303], [-0.2817297831597464, -0.055760053381890926, 0.4333406052013487], [-0.14243609342343405, 0.029070962207125142, -0.7408775907576881], [-0.02451805069578885, 0.08657371009002338, -0.766808720382001], [0.6329405749596835, -0.1422900546986521, -0.021595219316701938], [-0.4246955240709461, 0.030028955672860347, 0.10989414039842774], [-0.08032181285094199, 0.059153911070485864, -0.7007087139088576], [0.36394855677026816, 0.3894405417785114, -0.18313975996864928], [0.04512082374900773, 0.026581104793765045, -0.5247598184731342], [0.05843194498036657, -0.6439577569260693, -0.20202812066826584], [-0.18854473544816766, 0.3585538657079879, 0.3358227325073305], [-0.03831202531647962, -1.060185091843109, -0.2716047743887715], [0.4099399564384867, 0.2651549021178554, -0.12411080456760715], [-0.23392678339502485, -0.7033065577032184, -0.2038618322618309], [0.32076994521668817, -0.268645947549351, -0.541375837183978], [-0.1761720672897915, -0.2857839004350316, 0.26277868751497707], [1.0555612178528293, 0.4049257888140186, -0.11582979180743552], [-0.6052775494724633, 0.03208481067876982, -0.041147953369904025], [0.20679391961643215, -0.602873566943042, 0.27183257423059687], [0.31072978288792813, 0.28858588991157, 0.5992488240874502], [-0.22241080719258796, 0.46907484133708194, -0.7066016849863269], [0.23006909848898857, -0.061621142765921996, 0.23270962261488784], [0.1315150707582251, 0.5168536727212938, 0.35806484166831315], [0.0290128552497295, -0.01136222416472631, 0.6388556575342149], [0.37496059652803493, -0.02387681728098917, -0.04460403178278986], [-0.676536733853133, 0.1964400825619081, -0.1670338483528187], [-0.35397164360752287, -0.21351067251467867, -0.2428258896312103], [0.22999093691797853, -0.13282273441005796, 0.7421127492679919], [-0.5635274434732647, 0.06830807085417784, 0.35072690996888134], [-0.40161574912591474, 0.2200160806386809, 0.6366866739386856], [-0.1553450939407806, -0.04432789517994509, -0.35312883561485514], [0.4917118721200101, 0.4373129613595906, 0.17040096655659442], [0.2076177014372093, -0.030262926165028636, -0.2824728323052039], [-0.4368347359580158, 0.22052567351283206, 0.4145016097044754], [-0.16965277520251779, -0.5843204782453896, 0.7158273214698242], [0.5482818233594067, -0.3468877370138738, 1.0252962348043533], [-0.1591858095583739, 0.19691367997572565, 0.4914635034437084], [0.35494197837394387, 0.1867598748364839, 0.4798626807990566], [0.38108650965594876, 0.6687123492183359, 0.47314078569219103], [-0.8811652694200692, 0.20804707585690274, -0.06742515363428124], [0.7154894783635505, 0.13866068385530317, 0.0700358529501898], [-0.058814011080764464, 0.1957078320545506, -0.058968791560198866], [-0.46641066305153495, -0.32417100199734983, 0.07243777859616357], [-0.5477058959940694, 0.3210928759179666, 0.2897187184703541], [-0.8661392216142461, 0.5025994704291951, 0.6997887727869035], [0.4965877143326249, 0.17080308727060672, 0.6041596333186746], [-0.24754797980611443, -0.44043890997913127, -0.2929547103543432], [0.017322043954243777, 0.0866678125077526, 0.3731417973394652], [-0.1780757129205761, -0.030039754310960422, -0.5117515733294393], [-0.03624177212643671, -0.6689406632810233, -0.4740797529860356], [0.16977310288420433, -0.3031229136777184, 0.5297565025882974], [0.20512578714040156, -0.8345933143987563, 0.2783210130661561], [0.03486211755393668, 0.5657668753268754, 0.339897932837954], [0.01969980121970786, -0.39572483493189303, -0.3379577775259739], [-0.3364217998114537, 1.0205726019668633, 1.0621622710571466], [0.621220453075069, 0.28248157405985636, -0.6161677188859578], [0.47730288934847703, 0.11643297287845399, -0.12197781643241143], [-0.5848028174138596, -0.17191688965750013, 0.44318793470689316], [-1.0972701861830754, -0.05827305073403691, -0.9215665740984824], [0.03387018551131552, 0.2576416211045129, -0.7087727254653039], [0.2694409330018613, -0.6260037355325402, 0.03507294810731909], [-0.28479402527585806, -0.42018066490339095, -0.29734461385245453], [-0.16160573293451444, -0.41933271470210415, -0.24496299153330126], [0.010497818895858418, -0.054536207730549124, 0.9006341854727802], [0.12336209899266865, -0.3022605652922981, -0.18981588941880506], [-0.18547175157740353, 0.04621971373090581, -0.2717549268804487], [0.41913371122854554, -0.027053159544996885, 0.017732906422908524], [-0.4739105743224678, 0.3390818643301055, 0.03974978684637529], [0.3777497304830256, 0.21362071577912706, -0.172360662261327], [0.0750217384272529, -0.36806078100294903, -0.10251198570487184], [-0.87542862148462, 0.48149584625647746, -0.3654459679201452], [-0.46306154257792603, 0.4609218695715254, 0.7983464000637004], [-0.11563901586766753, 0.3084898368134555, -0.553866776140593], [0.1419378134082449, -0.25848082955114726, 0.6942876380062083], [-0.5309016724477672, 0.5251166877512986, 0.9809863373545749], [-0.6766514051053386, 0.35674997892441357, 0.600079805000294], [-0.20099607939841582, 0.5411007290228569, -0.3002088240532839], [-0.003945102452560655, -0.21939387339577182, -0.1357537933229354], [0.4077185223150427, -0.17499912950377863, -0.0374769306367405], [0.09124386395787477, 0.5082605278979438, 1.0880085542392446], [0.4283917436263431, 0.5550664534114251, 0.4487559181996364], [0.5714155914949384, -0.42059255581377947, -0.8430033965952668], [0.3150615794286439, 0.10034814431796163, -0.025801031746250116], [-0.3537438437656975, -0.34159691856569907, -0.04738493820399007], [0.31139004247461843, -1.0551195021324502, 0.345910717376248], [-0.6950404573480421, -0.15243306119979377, 0.6326217580253003], [0.32546889545280644, 0.4368126244609537, -0.5530656200377398], [0.18748595469349844, -0.03178604835800109, -0.10959177853162566], [-0.06757273502164893, -0.21651063702305184, -0.4043935702219435], [1.2187404666247834, -0.6566476993562429, -0.1923386569673273], [-0.11445579366441648, -0.6354885393304391, -0.1176691598304816], [0.04518921512364153, -0.7065435780289313, -0.48618348363363373], [-0.17606870889654794, -0.8154606987897333, 0.11739610855280827], [-0.2586299536011007, -0.747642680416954, -0.48420681864045817], [0.31835876359520004, -0.14816399960423088, 0.18032594341228697], [0.5336378416539815, -0.6489858085138088, 0.6933275876570255], [-0.35208085349828594, 0.35867779293570784, -0.2588850071486072], [-0.13418079170635785, 0.19334190186891043, -0.9663053317470921], [-0.07639573657027193, -0.36458156265127734, 0.3599998547716742], [-0.21060583886575857, -0.1041760044140072, 0.25543869893209764], [-0.3142038590309808, 0.4230515599754251, -0.05399421894209775], [-0.2503648816876482, -0.20744183790243664, -0.024735051899514162], [0.11824611563754274, -0.1429369445429328, -1.1706304770055025]]
| null |
[]
| null | null | null | -773.680767 | null | 1.510939 | 0.763652 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:54:02 |
12914194283920781162660352426746831222617282929092649682501143956786630090941087622975361455783745952154929375467137879326112723588722919319869771943087054
|
PO_1291419428392078116266035
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
12467511116844276579449408672104779294205355726914307121980764636881943215541942278097270718715939867128615151073113637427202792203625061246876979851044184
|
CO_1246751111684427657944940
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu25Zn3
|
Cu25Zn3
|
A25B3
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8928571428571429,
0.10714285714285714
] | 2 | 28 |
[
[
5.18842702367,
0,
0
],
[
0,
3.66877355746,
0
],
[
0,
0,
24.85971414839
]
] |
[
[
5.1695195294600005,
3.6594282916400003,
4.0109499892
],
[
2.59652866121,
3.64691854736,
4.00400189519
],
[
3.89318164785,
1.81254235217,
5.30977260154
],
[
2.59117868174,
0.01041949513,
6.57253180133
],
[
0.01812960402,
0.009112427939999999,
6.5773526038
],
[
3.89687001154,
1.81414046671,
7.90896831483
],
[
1.2764013828499998,
1.85552739988,
7.89253207721
],
[
2.6156213673699997,
3.65750737913,
9.162202328620001
],
[
1.27506785681,
1.85206129053,
10.467401523809999
],
[
3.88122753942,
1.84091153114,
10.4674385662
],
[
2.5743614366800003,
0.023410790480000002,
11.80534089999
],
[
0.0166690755,
0.01437244732,
11.75702174812
],
[
3.87064929119,
1.8488915203,
13.06287183102
],
[
1.28809090278,
1.82778794154,
13.08064159468
],
[
2.59776164362,
3.6554488806,
14.3799087157
],
[
1.2771686895,
1.82977764706,
15.68642026985
],
[
3.8919592489799997,
1.81084898577,
15.652558233619999
],
[
2.57610242901,
0.01851061146,
16.97078047478
],
[
5.1858816823,
0.00071968072,
16.95162955915
],
[
3.8831590354700003,
1.8349900405100001,
18.28506034729
],
[
1.2977113406399998,
1.85678154937,
18.264549446769998
],
[
5.17709205233,
0.02379179792,
19.559641361260002
],
[
2.5994708853299997,
0.00737143561,
19.58322148838
],
[
1.3056913298000001,
1.84840996923,
20.84200127713
],
[
3.91478794476,
1.82994169193,
20.863829828380002
],
[
1.29489082723,
1.85552210811,
5.276990086390001
],
[
5.167688577040001,
3.64707200869,
9.1633876851
],
[
0.00188916189,
3.65165997328,
14.351222030530002
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3897335672730812054938425330211097661358274857671321697056430902914354383423220193272499746039061719682424979870101346183434288255758332876695686001285528
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.039224767346366894, 0.02383002318255551, 0.35049293947671306], [0.060491913753171325, 0.06718501249177006, 0.3974515885861812], [-0.014032058879754322, 0.11001601074270002, -0.3308867264538725], [0.16878579882934036, -0.05186894411983065, 0.1987777306001433], [-0.23188378391066308, -0.03497421770183269, 0.07302810414563432], [-0.22553881269557627, 0.08096304626574168, -0.3328268817658526], [0.29735901203658793, -0.14469095190290207, -0.13809606934892782], [-0.2646427381393947, 0.09394969413323638, 0.17527989409438058], [0.23835165391174595, -0.0946001835235504, 0.07152812189144776], [-0.1496110171096409, -0.0438152169806225, 0.17341790035341054], [0.11242205015556907, -0.08929393844951841, -0.16817079067849802], [-0.19104487727876596, -0.03324592138495882, 0.09154108361605778], [0.006070891495689664, -0.07294480036600519, -0.1527498212507293], [0.08575404203614151, 0.05076491192931348, -0.15233690189861693], [-0.0639068544971045, 0.049173912582569125, 0.05709908450630021], [0.2255228718488571, 0.013056067683852325, -0.029948222997540738], [-0.18714194093688177, 0.1131537864420646, 0.1825530339652119], [0.11326074438134154, -0.1041518360334975, 0.08014800619961698], [-0.0995120211964987, -0.011630133233780546, 0.22002482239333332], [0.03751601142224553, 0.06597813612887123, -0.11538190543671338], [-0.05708005833440959, -0.05117217485194488, 0.058582097472043806], [0.09866715632038332, -0.09333468598239401, 0.28781095907267423], [-0.042196963928197, 0.0037347861200401514, 0.21453602891332388], [0.008431165251848867, -0.004058745263042395, -0.4863907146409828], [-0.06166999374780329, 0.05960282588293183, -0.512028738374008], [0.022706964820147734, -0.14624904111448428, -0.42156854700968144], [0.17934378156604205, 0.17310114030247503, 0.11503480635492525], [-0.027197141386331215, 0.07152092279938103, 0.09308014665574939]]
| null |
[]
| null | null | null | -93.561052 | null | 0.519162 | 0.27333 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:29 |
2628986772795103575691188830394675392750425152352484985709426599040528069523284070724671172319049533168695483446900176055082930590289422767722870328517778
|
PO_2628986772795103575691188
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12502440410536107540874333682039301243786001830105491034489925573820557471968778215364880791014774446620069689752159604790070177790021787291717514300501309
|
CO_1250244041053610754087433
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu24Zn12
|
Cu2Zn
|
A2B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6666666666666666,
0.3333333333333333
] | 2 | 36 |
[
[
8.17004837132,
0,
0
],
[
3.26801723182,
4.00248844897,
0
],
[
0,
0,
20.64352815151
]
] |
[
[
5.96523240082,
3.60476959931,
4.6926622594500005
],
[
0.87666107705,
0.91704257392,
6.19684788195
],
[
10.61924886396,
3.12954219446,
6.17823143509
],
[
6.8687915447800005,
1.41511984163,
5.030970407320001
],
[
5.621352019140001,
0.5786021318,
7.6747598664
],
[
7.35636994081,
2.21190165053,
7.55141929124
],
[
3.21324212055,
0.65369763987,
6.8628012611399996
],
[
5.701300080299999,
3.73683101143,
9.05396975681
],
[
4.06324855211,
1.69191116325,
9.15329098794
],
[
8.05450257337,
0.22182041486,
8.457280355149999
],
[
6.533219242,
1.50769935778,
10.0160505852
],
[
10.56786048549,
3.01956863032,
10.6497400427
],
[
9.01077833007,
1.03508079554,
10.56246817186
],
[
8.05252874316,
3.33156080598,
10.047737703960001
],
[
3.2040185654399997,
0.68315163169,
11.4753619981
],
[
7.22871128133,
2.4269485997899998,
12.31138228155
],
[
5.68587986252,
0.33067741552999996,
12.19161894291
],
[
4.06531234241,
1.53212087633,
13.713907710580001
],
[
5.61527177541,
3.71760071925,
13.80767787498
],
[
9.71567913646,
2.02449890775,
13.029337884530001
],
[
8.181579138150001,
3.18025851814,
14.54883259764
],
[
8.9121873632,
0.94621081016,
15.22889912742
],
[
10.55407013287,
2.95326804399,
15.41143873357
],
[
6.44450800972,
1.40876971763,
14.50584754993
],
[
3.6229679963400003,
3.60045151499,
4.0082511865
],
[
4.571142053170001,
1.3026485620500001,
4.231188164830001
],
[
1.62519252709,
1.7274295234900001,
3.8885989750300003
],
[
8.4707479098,
3.2534225301600004,
5.39729847734
],
[
4.96998804984,
2.63700011817,
6.764210294270001
],
[
9.81112150018,
2.2243426018,
8.39916084524
],
[
4.79343872733,
2.6483880072100003,
11.468360986390001
],
[
11.31921244894,
3.98377145848,
12.95497264072
],
[
4.6493279549199995,
2.82249782375,
16.4941825015
],
[
5.67342832771,
0.36779918208,
16.76259165944
],
[
7.28414257208,
2.40570743501,
16.760591370380002
],
[
3.10300925968,
0.78733070768,
16.1445023399
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6878997419425240587662505790172397408956046385582219608369121042461932644580378618587508896373409402696840458792071821911071134303610910839274844367740972
| 1 |
VASP
|
DFT-PBE
| null |
[[0.1799701025758464, 0.11847905768798721, -0.438897790055992], [0.10708906559671784, 0.31797258372790693, 0.1392386681040881], [0.6174023631753996, -0.3236017595032173, 0.490276681694424], [0.08058869347827241, -0.7906855376629902, 0.2648520260301914], [0.1379587723787983, -1.3828041752792195, 0.2528459973463559], [0.030522093479430433, 1.5811191071036452, -0.06230917027915533], [0.6320797692368489, 0.37475953617102875, 0.13611580480971885], [-0.04882989882595246, -0.1709367846947029, 0.2485846490637216], [-0.18551391768808, 0.26737479357871363, 0.12707014562788954], [0.5203164360053845, -1.0871431205286528, 0.1527971295700249], [-0.4486278772050213, -0.7229266546893305, -0.1738601302946517], [-0.00203014396281406, 0.25350471427046045, 0.2115777162947653], [-0.15891584360587202, -0.01020882677146594, 0.6530327266970274], [0.48869185299802254, 0.5742144956463053, -0.46323586345011286], [-0.2565226765090004, -0.014008918940968448, -0.11410200971142355], [0.2613676654699006, -0.22525496277980286, -0.12732314229194847], [-0.0907137022492473, -0.03122400495593529, 0.12511970589867127], [-0.10413795207022597, 0.34301976769059944, 0.3074480253472292], [0.07469572240080302, -0.33497992451466274, -0.06909585721462139], [0.20863894406895925, -0.25471107641249735, -0.4255789555117045], [-0.14090114415063773, 0.9519364582027879, -0.25033094311076226], [-0.18208663564346106, -0.0750957862313677, 0.38939477612180157], [-0.0463611244679306, 0.39810156375563327, -0.37549178667838623], [-0.016900897068340855, -0.557214868172478, -0.11316612774275041], [-0.6680778006747411, -0.08524496338285227, -0.3208928440026843], [-0.5280055805534997, 0.3491595647817848, -0.24681778618220457], [0.7874413182452106, 0.31240357179343975, -0.04571372040278802], [-1.079345475378675, 0.48319277510077496, -0.08113479603361905], [-0.5741275923206428, 0.2084080589019624, 0.10703198708104601], [-0.19065304098199182, -0.41408560502719155, -0.09906876281353373], [0.29540600120306015, 0.2305020724547154, -0.17145563354436838], [0.12285096345593177, 0.20532890438085535, 0.23485289516732172], [0.16139078861423675, -0.009680207725424184, -0.2572117324639575], [-0.011656872718599779, 0.11646382613016848, -0.08707199010521254], [-0.08600806714192423, -0.21286275422867418, 0.011909869382658672], [0.11300877615900647, -0.38327194831905914, 0.07060972343207948]]
| null |
[]
| null | null | null | -99.080936 | null | 1.582641 | 0.611234 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:58:24 |
12394495301648518292807859851467836743916765429749765783330746973683114727999448563919740975215120568326795752033859301956946329797834242880309465172280381
|
PO_1239449530164851829280785
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
12503108529568420817373636727755476740702070067120360015388119790805558628973333099492647802720130590896026928032870659914063522346011494568914539061174030
|
CO_1250310852956842081737363
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu142Zn61
|
Cu142Zn61
|
A142B61
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6995073891625616,
0.30049261083743845
] | 2 | 203 |
[
[
27.52448018375,
0,
0
],
[
0,
27.62390725028,
0
],
[
0,
0,
19.34691749903
]
] |
[
[
7.71022001717,
17.272109733889998,
5.92196159753
],
[
5.23337002628,
14.826629355560001,
7.199680631110001
],
[
8.86425980231,
19.43170752974,
6.632212383390001
],
[
10.255878893370001,
21.60727059568,
7.439778819550001
],
[
6.56253035603,
16.84060822455,
8.136757846250001
],
[
3.99866249926,
14.646031829,
9.513549397770001
],
[
5.333220434409999,
16.539347758450003,
10.58420147125
],
[
11.44401884439,
23.5828788404,
8.41606805039
],
[
9.103490140469999,
21.04448027264,
9.94981879188
],
[
10.156552370470001,
17.5046989007,
5.51750103289
],
[
12.60973756592,
17.6893816737,
5.40925787754
],
[
8.8980583373,
15.462530772920001,
4.53469763318
],
[
8.99768119932,
13.21771960476,
5.78285154777
],
[
10.15410228096,
15.28943168445,
6.69687252102
],
[
6.63272039331,
12.99576160388,
6.05529832622
],
[
5.585801908280001,
12.6943212176,
8.38766182903
],
[
6.804157866000001,
10.89550042504,
7.439551273439999
],
[
8.00154253921,
12.831891362290001,
8.229300320010001
],
[
5.61410229424,
10.40402199452,
9.73171849133
],
[
12.87534208576,
21.7036125603,
7.36076210991
],
[
14.036927934920001,
19.69675112196,
6.15034909896
],
[
15.391721598550001,
21.72563161527,
7.0550195146200005
],
[
10.309537441169999,
19.36558157182,
8.638978569870002
],
[
11.5780223361,
17.41135736967,
7.6522698439
],
[
12.964069193350001,
19.386489355090003,
8.35089990284
],
[
9.08356133465,
17.18891252595,
7.97925889574
],
[
7.98204765853,
16.94094018375,
10.21224824972
],
[
9.277462370990001,
14.89623200637,
9.111157915200002
],
[
6.7207278201800005,
14.69326087625,
9.50436817682
],
[
6.905611680440001,
12.34807012296,
10.59981748452
],
[
8.1991213557,
14.43072029124,
11.50853081246
],
[
4.57858757356,
12.451878775050002,
10.74308157373
],
[
14.057528795529999,
23.62523945925,
8.13655146722
],
[
14.16698905798,
21.31132835843,
9.44746048224
],
[
15.37014176049,
23.31848084412,
10.346098280100001
],
[
11.72578972158,
21.2004710687,
9.62749178941
],
[
12.01481032367,
19.13315115811,
10.80212185162
],
[
9.622300563040001,
18.6631202714,
10.94334860938
],
[
8.678751513189999,
18.29877132336,
13.21232199936
],
[
9.523582593690001,
16.39558095109,
12.2203902964
],
[
10.2246521586,
11.4441405551,
4.7674614284
],
[
12.83152093839,
11.54703902275,
4.51625052296
],
[
10.50224782926,
9.10199256956,
5.73572833592
],
[
15.152988686770001,
17.83848258522,
5.0975884998500005
],
[
16.44124892619,
15.821048190419999,
3.99866249926
],
[
13.966298680729999,
15.79612924549,
4.08698214056
],
[
14.30392948204,
13.52482218494,
5.26557044673
],
[
15.45845081825,
15.58832143759,
6.1921117478
],
[
11.57245010229,
13.481419087399999,
5.59358081018
],
[
10.62671025966,
12.900059943430001,
7.8723016405
],
[
13.19216035566,
13.103089283020001,
7.70001219284
],
[
9.2575282734,
10.99220223002,
7.10614859636
],
[
8.43637257188,
10.59182162005,
9.42191181668
],
[
9.40714777838,
8.72472111918,
8.12789942327
],
[
10.89704033011,
10.80069836549,
9.167160717109999
],
[
7.00192189444,
8.743279356570001,
8.40316142336
],
[
8.26450117405,
8.1691699375,
10.4415088932
],
[
16.69710071392,
19.79426256775,
5.95844835168
],
[
15.38493754941,
19.45466851977,
8.21730916919
],
[
16.684268171670002,
17.62955821385,
7.14032813879
],
[
17.86903197343,
19.74539836357,
8.108801425340001
],
[
14.10147165361,
17.27327921506,
7.438487627670001
],
[
13.127658971130002,
17.27934887525,
9.61957000972
],
[
14.58264171617,
15.052968942000001,
8.55253750692
],
[
15.627231822399999,
17.076647625400003,
9.474220963130001
],
[
11.76602834066,
15.02103840182,
8.80721981348
],
[
10.89488128795,
14.6238593127,
11.12886748204
],
[
12.09035034042,
12.87600884878,
9.99292025853
],
[
13.41622977277,
14.99891880322,
10.700488117
],
[
9.457170880189999,
12.67339755902,
10.190361489
],
[
9.70948776556,
10.166368603819999,
11.48885071983
],
[
10.98549226566,
12.394468362320001,
12.39638927483
],
[
19.32736970065,
21.70886199614,
9.03608886598
],
[
16.59278934368,
21.51736871515,
9.24252081368
],
[
15.533932625530001,
21.13291104111,
11.56719008291
],
[
16.88447170608,
19.21008820214,
10.3501200253
],
[
14.48081218606,
19.038650729449998,
10.54810101631
],
[
13.38272228513,
18.636910134590003,
12.87758050447
],
[
14.71421099368,
16.79742738135,
11.876880338620001
],
[
12.08765153772,
16.84790028361,
11.82749754098
],
[
12.15819083182,
14.33937904927,
13.2577888872
],
[
13.11718126653,
9.12554094606,
5.59208853104
],
[
15.77669257428,
9.223581568850001,
5.40335226222
],
[
13.47794239451,
6.903029296680001,
6.65262803205
],
[
19.347462551339998,
13.96454181309,
4.80315970882
],
[
20.65320150707,
15.80017215777,
5.73018256096
],
[
16.77282065085,
13.55261985275,
5.026371859189999
],
[
15.816042176000002,
13.340351082740002,
7.3510093778000005
],
[
16.83713153166,
11.319122488849999,
6.22959864648
],
[
18.36106074803,
13.30972760975,
7.00782750976
],
[
14.4660587313,
11.31370900814,
6.635382153619999
],
[
13.30809774459,
10.815679366360001,
8.71785769349
],
[
15.896000820700001,
10.88298009722,
8.71779948402
],
[
12.05490077319,
8.825058370150002,
8.032197762820001
],
[
12.324251866190002,
6.51022120958,
8.9820387272
],
[
13.76504737586,
8.648609591269999,
9.93494891818
],
[
9.74802772647,
6.32562839667,
9.13412948877
],
[
11.105991160330001,
6.00550806229,
11.27457107722
],
[
20.633669584,
19.852461454209998,
7.92294917117
],
[
19.248030193039998,
17.94056082852,
6.92348198773
],
[
18.26284020506,
17.42887842014,
9.15146003552
],
[
20.82090828191,
17.484082164780002,
9.1671977595
],
[
17.19452180215,
15.3612674622,
8.38144929105
],
[
15.869679556720001,
14.80301218605,
10.85787064857
],
[
18.373591659389998,
15.16007965857,
10.44701762577
],
[
14.65825052593,
12.838029815490001,
9.666851974670001
],
[
13.70078941275,
12.649859766059999,
11.92906777436
],
[
16.25502095635,
12.47160120184,
11.79013764478
],
[
12.39346821779,
10.728169365869999,
11.06390042175
],
[
13.82448982827,
10.12300254867,
13.43091972629
],
[
19.38948978868,
19.32688814958,
10.06339075962
],
[
19.83517853339,
17.04403973866,
11.39293738858
],
[
17.232860675799998,
17.06152903851,
11.561469679540002
],
[
16.22312216679,
16.50881953732,
13.841762165550001
],
[
17.436228688670003,
14.631939845489999,
12.799997864500002
],
[
14.809187681640001,
14.46685778857,
13.042990651130001
],
[
15.95264921855,
6.9244397981,
6.62524841407
],
[
20.883330000830004,
13.48229752122,
7.111329239190001
],
[
19.63604922829,
11.42976810778,
6.04276212309
],
[
18.32567997381,
11.12295128318,
8.26814191181
],
[
19.85991755814,
9.240467606920001,
7.02895754737
],
[
21.0640492381,
11.13274105768,
8.02577884581
],
[
17.33309209137,
9.03304080646,
7.4497008883
],
[
16.15748834348,
8.598602364769999,
9.622729196409999
],
[
17.53103074822,
6.843782639760001,
8.45258126339
],
[
18.81556028979,
8.84733143008,
9.36726899966
],
[
14.774521296369999,
6.62006247947,
8.81014087052
],
[
15.12546089923,
4.23948036842,
9.832119243540001
],
[
22.17398741206,
15.51749109614,
7.69443995903
],
[
21.036357405689998,
15.14270148589,
10.112440175749999
],
[
22.2621588838,
13.24661796073,
9.196958673980001
],
[
19.62576202741,
12.92555039952,
9.17635781337
],
[
18.602238457549998,
12.87166959738,
11.512007505349999
],
[
19.914232285420002,
10.83771958841,
10.40746164502
],
[
17.49017828382,
10.565891947050002,
10.62663088311
],
[
17.48856958574,
8.193919545790001,
11.78382985494
],
[
15.05334994944,
8.28985933589,
12.34439763458
],
[
22.40730155136,
17.217959051479998,
11.17199011577
],
[
19.90142091025,
14.817538094700001,
12.356187698140001
],
[
21.25881812472,
8.89480919052,
9.21407754993
],
[
19.991280456620004,
6.8789305761,
8.32613971101
],
[
18.89413778252,
6.432998409970001,
10.586180593229999
],
[
5.23956139718,
18.73174923653,
9.41333914928
],
[
7.8035086305,
19.13919965122,
8.92074944706
],
[
10.509841519210001,
23.10295234379,
10.59830933007
],
[
6.32515213737,
21.15650175177,
10.26383242368
],
[
6.64606094548,
18.61802909923,
11.65878003807
],
[
7.97899959901,
20.57558182471,
12.22389873991
],
[
11.45950256341,
15.63763015045,
4.43866259122
],
[
7.7357210568,
14.99418796084,
6.9788921114
],
[
11.39980081427,
19.69107834452,
6.36276074676
],
[
10.67684978041,
16.92687995086,
9.834008405430001
],
[
5.691330385620001,
14.38348066045,
11.900301712640001
],
[
13.026792543160001,
23.483700487060002,
10.679802588069998
],
[
10.411398721900001,
20.91173093042,
12.008608369230002
],
[
13.12228782458,
21.17228180991,
11.91582247405
],
[
11.06629759356,
18.79544098025,
13.39674018386
],
[
7.00120221372,
16.42779195508,
12.71166234789
],
[
12.85033847251,
15.282970433280001,
6.69387208743
],
[
11.81822106817,
11.14872220308,
6.666571846
],
[
5.89895827334,
8.22926856939,
10.633129176670002
],
[
8.670930277130001,
12.247801665,
12.509088100520001
],
[
7.21759856433,
10.29324937311,
11.77865979565
],
[
17.73553119987,
23.443959294360003,
9.947421620070001
],
[
18.192951798670002,
21.0194925347,
11.258849228550002
],
[
15.85523831639,
18.91800895699,
12.70662987462
],
[
11.100270756959999,
16.46499838995,
14.54629254804
],
[
13.54770909019,
16.22921828583,
14.0816116408
],
[
9.65833751674,
14.43254066012,
13.59192182854
],
[
15.45670982592,
11.541128115660001,
4.2132120221400005
],
[
10.83026877625,
6.70548223081,
6.93294896426
],
[
18.060477628490002,
15.882289844630002,
5.98411872795
],
[
14.666320475180001,
8.981038582670001,
7.538031113140001
],
[
10.85328797575,
8.42334952591,
10.10729128354
],
[
8.5921411136,
5.69337830061,
11.55236783514
],
[
9.87014061099,
3.99866249926,
10.34905108776
],
[
19.682992519960003,
15.50654771578,
8.13109036058
],
[
17.19399791692,
13.0647980353,
9.43942757538
],
[
14.851717637130001,
10.641971724340001,
10.90482981555
],
[
11.15210893588,
10.18202165948,
13.38697157644
],
[
12.59932865433,
8.19282944117,
12.33405222423
],
[
9.934848374549999,
7.83167143044,
12.45802781179
],
[
20.89226250859,
21.37237950892,
11.03328224053
],
[
22.55600028836,
19.57096045729,
9.919819747750001
],
[
18.70746001223,
18.917940163980003,
12.53690164364
],
[
21.39933049353,
19.129468086190002,
12.17878110889
],
[
18.7242402149,
16.519990463790002,
13.68281856183
],
[
13.78334102475,
14.09821192329,
15.348249708
],
[
15.04650239906,
12.076549404260001,
14.31451831381
],
[
16.585428491610003,
14.22733111129,
15.027409692900001
],
[
12.54698246549,
12.00690971106,
14.38566086969
],
[
13.67817238777,
6.186280217259999,
11.420650388070001
],
[
16.20389187461,
6.29626965671,
10.78798224218
],
[
12.75647834802,
4.07486927903,
10.03812784964
],
[
23.52581768449,
15.35289059029,
10.06449144778
],
[
21.044840113,
12.92394170144,
11.38807954372
],
[
16.465120100660002,
10.18953068111,
13.10189863477
],
[
18.99219957239,
10.43349186165,
12.80378148005
],
[
18.00735884123,
12.49899140336,
13.925890725010001
],
[
21.66499851461,
6.73185112072,
10.50286167458
],
[
17.64814820186,
4.36884826961,
9.663999710639999
],
[
22.38274773856,
10.92834114966,
10.14610112472
],
[
19.92929795461,
8.48078110572,
11.54882764101
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1888199770456888431307235973964937344126469552241332799673861402493686356399132364092108158666104439284185183107127995410302237495973402479286853279808144
| 1 |
VASP
|
DFT-PBE
| null |
[[0.10900710941163588, 0.007926200365454893, 0.07466486914908853], [0.3081797616337248, 0.0067332079658275834, 0.5650104564390083], [0.2830467027870936, -0.1442790609925135, -0.008692903670560203], [0.13315697797029838, -0.2421640873819343, 0.4466126456472026], [-0.4557518930258992, 0.2605397698822282, 0.2610097677500124], [1.1607512658065198, -0.21827698568370693, 0.04534708092824739], [0.33591169271644067, 0.04123588513729034, -0.11799877540296483], [0.7364372936151098, -0.48694453050925807, -0.006001985900193948], [-0.24694582717681973, 0.45537085536722516, -0.20098270965600618], [-0.2773866737600687, 0.2752577993917682, 0.022998013827987846], [0.5134618719161465, -0.06555287547607304, -0.33744201400147983], [0.13372416358098324, 0.008029044537836559, 0.652798756204859], [0.3047565933560011, 0.044829774741167616, 0.14076590406395584], [0.6216395430775242, -0.19317889385568549, 0.26549891587447205], [-0.31966385614272336, -0.10723407587977599, 0.4218457120542501], [-0.8897836110656527, 0.22635282431997714, 0.35210502187879567], [-0.062290144107264724, -0.24981003737764912, -0.17773786981430234], [0.4026925276107508, 0.23448779835536684, -0.053324189159031206], [0.2031516932515355, 0.5283069139785779, -0.3936247569318594], [-0.5285059174521364, -0.10677590509181567, -0.39601896926490454], [-0.028937779003890884, 0.26266401626277147, -0.07225882973621948], [-0.24095978212334496, -0.3468625401916403, 0.24917908838008762], [0.2591179491990517, -0.06006613887951123, 0.1704570166305424], [-0.031599900405990276, -0.36031558638088584, -0.4561226462673351], [-0.3353578768481654, 0.02006284114821514, 0.3631510002134483], [-0.19799508644831884, 0.02397503346561366, -0.5737208436188733], [-0.06655971992368953, -0.6048615447951794, 0.21251874047205752], [-0.3232659732803912, 0.0026708631567518306, 0.02548992812479558], [-0.2869208427607109, 0.17431213043226912, -0.3925808885821855], [0.43335551760634405, 0.6086914617746726, -0.08201102838231084], [-0.06752902624838673, 0.24019667836427303, -0.09062011405237998], [-0.22859688416134505, 0.20070297350712807, -0.3333668136708564], [-0.05973600908616609, -0.29405462877796507, 0.5334707198738612], [0.09430810607398646, 0.34160103233259437, -0.06166587998090803], [-0.08383702666294728, 0.03278517949268896, -0.12859069671655246], [-0.43861085481504714, 0.3052805844142857, -0.4002828886518484], [-0.2112007924029865, -0.04500872360111171, 0.0613681461018631], [-0.7733794345554657, 0.7099004118154688, 0.42380077977122554], [-0.5567135028321175, 0.585462562779688, 0.39795295392654173], [0.515012762035662, 0.16436709896296214, -0.2343890679498804], [0.4373427861695813, -0.23553475203021215, 0.11586784415121673], [0.2320035973714877, 0.05833989944608498, 0.01524716277644369], [0.27639782704261895, 0.10684275380386377, 0.6472436282336634], [0.2012681022343653, -0.361184619637511, 0.00336403287860425], [-0.035564029030441535, -0.08293816859633155, 0.23061880059036857], [-0.12003868956215515, 0.09393786705341248, 0.6952044938029909], [-0.5995213611442616, 0.08468291998078648, -0.1269179362527647], [0.18114201192013546, -0.23629991267273176, 0.06503608350985518], [0.08372389807332745, -0.5402394090791605, -0.37068690694471484], [-0.37689560963139596, 0.9096021973044615, 0.2459919474779798], [-0.16737683366771156, 0.00828615496879072, -0.1587039846107658], [0.0883107481615497, -0.2873646153645378, -0.6971004261208469], [-0.5316328945134009, -0.21614708287368267, -0.2813909116117488], [0.21347107750831174, -0.4380467545295337, -0.5294705957890764], [-0.43414073286247806, -0.262750919588434, -0.26638800374471155], [-0.1275787100603169, -0.17899308293822058, 0.1879466965857683], [0.7012537880224804, -0.2705629629225452, 0.20572896821142], [-0.5624414090129143, -0.14795008372567703, 0.22081209453291498], [0.5215114852884594, -0.0027022306293282383, 0.0017180118996357077], [0.080187086985122, -0.05611383733488386, 0.04567206851297345], [0.656141706028125, 0.13890802408988107, -0.45514974039660455], [0.5245726420793996, 0.6236424333346572, -0.47529177155755353], [0.2220061153742661, -0.8328053684619011, 0.23344290156396907], [-0.04431503965839738, 0.29207282157617037, 0.06855181154272237], [0.5521173967683809, 0.18582964929729173, 0.07276482306433726], [0.27192770509004993, -0.07469675084252683, -0.1698327525041857], [-0.4010449639691965, 0.30102900632802765, 0.0694861508488098], [0.10002315673323557, -0.1923088321573366, -0.1159958851458319], [-0.22836188522745296, -0.4518175892114386, 0.5869394050950887], [0.6914486246276125, -0.08361796857577435, 0.05647996258856259], [-0.15252767783838492, 0.27257870870122586, -0.14167298966436212], [0.5509598856082253, 0.02265708539654263, -0.3636929890018997], [-0.319699851603057, -0.3628177850949318, 0.11280617313941459], [0.25734183034202035, -0.33525400423405993, -0.23179688058500056], [0.40807693425579283, -0.07444889638708703, -9.677636621114641E-4], [-0.18605590647653142, -0.14344705163794583, -0.14802413152979182], [-0.27504902572183343, 0.29946988867472163, 0.2306059450688209], [0.5088796498156813, 0.2740997740107507, 0.0864389842242034], [-0.09905590729198602, 0.018232214879821507, -0.20502397140974368], [0.023935952680108626, -0.5405556549092341, 0.6476066681621707], [0.21394107537609597, 0.19367665965001274, 0.1719390011545622], [-0.16065905232774122, 0.3457189129947562, -0.007457230939394502], [-0.1354318910633808, 0.07262906875679348, -0.04320895058443258], [-0.3670750196106708, 0.2013220954248657, 0.39451075947692743], [-0.3246199168097958, -0.23680590600084953, 0.6219825283924171], [-0.3067939364108819, -0.02382796629910788, 0.6221933589457995], [0.37679893610935716, 0.3247099054606298, -0.06762210022439213], [-0.07787874953601555, -0.2789447629716509, 0.12632966758674158], [1.0292732189503522, -0.19180386727094262, 0.10427370637776978], [-0.2983267756986994, 0.3309165512638632, -0.06526902556029965], [-0.289993826631475, -0.25096600587521906, -0.7904685364592648], [0.33509459576686834, 0.30597683946130955, 0.371358993611229], [0.14017506429362317, 0.24005475340638632, -0.8154534996976666], [-0.010503989546201317, -0.12218299055631285, -1.0044121829396704], [-0.12479214720963569, -0.14693912551116525, 0.19626781857316877], [-0.9042116200090765, -0.32284276951104063, 0.24054994809640404], [-0.1341211420863765, 0.20526102722708345, 0.1622258832939759], [0.6079628108133486, 0.13814800565598054, -0.2187217867292576], [-0.39449173330503684, -0.36302655876486656, 0.6181397558913762], [0.20617479769869457, -0.10434106931067977, 0.13072008530571483], [-0.25482883298987435, -0.3436738566269468, 0.3953617950033857], [0.47602762161094436, 0.3937697672149175, -0.521782479682685], [-0.8687576342430833, -0.2641948517686725, -0.7731603764682926], [0.3636775623760425, 0.2869619804296636, -0.6154786629310006], [0.3829778139860476, -0.06259970506613353, -0.07283012911379963], [5.9186821205648E-4, 0.2136171162330937, 0.08125409527358178], [-0.39131590526189103, 0.09136316319783751, 0.39287450869433516], [-0.573537780992034, 0.36840170943439426, 0.34957196991303524], [-0.22984078442630132, -0.9171432462443468, 0.48764644198576296], [-0.04817992365650034, -0.026065855490132902, -0.2578267406147999], [0.5623606763375947, -0.014757110295045058, -0.2427287018883096], [0.30665663944075233, 0.3036566749323792, -0.03186780947504451], [-0.18682312400249862, -0.31676365048156047, -0.0909857250851968], [-0.34746263593748733, 0.08389513362034293, 0.07653817574902054], [0.030961752316362046, 0.09144389587315711, -0.2910968303802684], [0.42118596668842173, -0.0608549536816786, -0.24910606901769664], [-0.0808350052711265, 0.598116509749528, -0.02074881177800084], [-0.042278725045240426, 0.03635284383260891, -0.6669938230978384], [-0.3032339853838905, 0.5297709007724308, 0.05898987461553711], [0.5202747841155698, -0.45364358749207506, -0.2995840457060652], [-0.20287298554438118, -0.28753687935327704, 0.6032818583073971], [-0.038248776150464896, 0.10711271975636563, 0.11994201604011638], [-0.31582468318771584, 0.12770315150889872, -0.9085362174577255], [0.40327873939332626, 0.04032108622395544, 0.4895274618986236], [0.031353074392274284, -0.5511537468731647, 0.42517786323941603], [-0.49645864489628583, -0.2931665693494494, -0.19807684756536229], [0.05477789153564603, -0.30443160577127504, -0.31823175104230866], [0.12548068894373093, 0.5072516265668797, 0.08665598542792871], [-0.2790486355857564, -0.17839710095926883, 0.577200576191407], [0.17241311278924168, 0.2627267512079243, 0.5729294577123963], [0.06649184276991764, -0.008431165251848867, -0.33982079970866774], [0.5362968777309094, 1.0138291095837975, 0.02586119558709339], [0.4580838846346534, -0.6136228398403735, 0.08134511236613955], [0.2726548133887883, -0.2752948232938256, 0.2791869609976097], [-0.3877425844924901, 0.1910417919535945, 0.11112672780442201], [0.09986786203293926, 0.22341302365244725, -0.017735991748079973], [0.15282181217139645, -0.3285326233480562, -0.6116307482213407], [-0.2840658885353959, -0.16460209789685423, -0.44115984762752675], [0.16974173541162793, -0.10213300492964543, 0.18614178136047008], [0.002090822024519242, 0.09081500375904324, -0.022875115041991755], [-0.022246222927877875, 0.40093183537957666, 0.2675347162667671], [-0.136204765018829, 0.04356581986259696, -0.3184940036818819], [0.1723349512182316, -0.0232669513387659, -0.032477161196405875], [-0.25602799603984455, 0.11504971875992058, -0.07644510177301514], [-0.34698852430280785, 0.10983294811586065, 0.20154475305807198], [0.34439479427534225, -0.5362727093503997, -0.035931182725844085], [-0.4533617944597493, 0.0414431161446394, 0.01450822739788143], [-0.040420845071165654, 0.1949329012156548, 0.04191774200018078], [-0.03455872724541077, 0.2031887171535929, -0.2697407237643538], [-0.32558870891363106, 0.3749199730799442, -0.21151960933736963], [0.14889676433245025, 0.022666855592918884, -0.4248996697531236], [-0.32262062609869624, -0.41475974857715336, 0.31843486828276246], [-0.19198590145605818, -0.14503393721779492, -0.37136465004071], [-0.38312590959427717, 0.18595563340845928, -0.4422145146153007], [0.560737795297412, 0.05880886887214538, 0.22152583308924373], [-0.16086885443939983, -0.33641357227766316, 0.14257184773097786], [-0.3266526318769194, -0.05771717798231401, -0.1536198829490782], [0.17369712228142675, -0.3845718986579634, -0.019072965989041617], [0.29969974539999467, 0.40292958342809054, -0.8341495417949293], [0.011566884067765822, -0.6030257763181668, 0.04063784627489096], [-0.2787339324182685, -0.3086615865813329, 0.1508466898408066], [-0.7936577342448203, -0.2062940969386573, 0.5798416145381682], [-0.19751274727984885, -0.6555246409938351, 0.02560305671441541], [0.6024945861678155, 0.276666764553397, 0.04751297919860525], [-0.2872576574252608, 1.0274914436638398, 0.3960698771302335], [0.30516899848725154, -0.06614114414209615, 0.27332484317185485], [-0.3626835734499737, -0.07629186395616647, -0.551314698002942], [0.1599108609736646, 1.0970824955684788, -0.007018086323324795], [0.18352593983594245, -0.3508847757734872, 0.017115841388618536], [-0.3005476956012815, -0.08078718273096902, 0.04879287492389506], [0.0684047443762166, 0.6068716341443791, -0.058387721986242466], [0.13497989092576337, -0.32105688045763303, -0.5232665210901525], [0.015002907867037238, -0.5105848061937694, 0.2699027033358549], [0.5509264612522012, -0.10834582138322178, 0.22568073765346297], [-0.21700377482962194, 0.8732853489321861, -0.07712490175245794], [0.4576869061292602, -0.16910410154286162, -0.30160956168112213], [-0.1990410116814404, -0.0676010171690539, -0.4173838176354716], [-0.33222061536966274, -0.08952996582513434, 0.022579952267256377], [0.13687582324361938, -0.46859455905205954, 0.42553164719240893], [0.29130303294589366, -0.644211782031852, 0.29920197960566736], [-0.4519415164391586, 0.2037389334758348, 0.27064883780648397], [-0.18039484900778266, 0.17473481998075777, 0.29504758926231], [-0.04846583045572137, -0.13065889302314773, -0.14395613029123508], [-0.3389728495073809, -0.32833567675794534, -0.257382968010973], [-0.11531505672466529, 0.016349138083513227, 0.1787786528388048], [-0.25397008415048744, 0.13278313940369102, 0.32032257306682793], [-0.0633628088252055, 0.3243057278631698, -0.05043015414821116], [0.10189183534541041, -0.2445007069784457, 0.1308969772822113], [0.6000407242147889, 0.10241685484541882, -1.86147952010813E-4], [-0.5841317591890692, 0.11310493546018331, 0.1884897138159435], [-0.21605503733940104, 0.3977148696674782, 0.06278996678503962], [0.2737567886958578, -0.20811495301067465, -0.42919649927522957], [0.29601072493666436, 0.16589382070196795, 0.4789098295419405], [-0.5650767909301945, 0.299765051449457, 0.08930885085451376], [-0.21997185764455676, -0.18850411200007694, -0.32016470726222207], [0.4469535740786477, -0.26521506595869865, -0.031019859273757687], [-0.12025774764932809, -0.04426773133910182, 0.17898485540443004], [-0.011127225230834205, 0.2040217549498844, -0.02446611438873611], [-0.052325058024343334, -0.5006665142092817, -0.009648840252847776], [-0.32167188860847534, 0.0796060174111656, -0.3001368331326167], [0.05903872559741841, 0.42947880652841725, -0.05628095911500407], [0.04957911862175289, -0.0021998368472438065, -0.052093144415622676], [0.4493128193930832, 0.02832379929477235, 0.14382603241317227]]
| null |
[]
| null | null | null | -514.323168 | null | 1.192609 | 0.543966 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:54:01 |
2489783004547171113911967810577700005229667924268856927616103761526811022158023355848661743243413665888301534993536127309306389522543437120128966923362889
|
PO_2489783004547171113911967
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
12505609788765211701836837425347567852688091462253221626486656539554352395925346894077414304951800921899716313521195219803301356924325775240707922148606624
|
CO_1250560978876521170183683
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu23Zn5
|
Cu23Zn5
|
A23B5
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8214285714285714,
0.17857142857142858
] | 2 | 28 |
[
[
5.13187916945,
0,
0
],
[
0,
3.62878365157,
0
],
[
0,
0,
24.675925684520003
]
] |
[
[
0.0028099298699999996,
0.018759324650000003,
3.97545808781
],
[
1.2947902836,
1.8160878380699998,
5.287541875770001
],
[
3.8620025390099997,
1.79804819414,
5.28046148751
],
[
2.5540622069600003,
3.61209870076,
6.572791098060001
],
[
0.01156251745,
3.61688775261,
6.57789236434
],
[
3.8691411367399997,
1.8067214051700002,
7.8301421089100005
],
[
1.2949807873199999,
1.82239033614,
7.85827845
],
[
5.11499842315,
3.6098920326700004,
9.14826909821
],
[
2.55624770797,
0.00766777473,
9.10916820968
],
[
3.8250501091,
1.82068109443,
10.40630803916
],
[
2.54681248206,
0.01885986828,
11.68701163102
],
[
0.013107714290000001,
0.01783855667,
11.69117096224
],
[
3.85946778118,
1.79523826427,
12.98235755047
],
[
1.25933013283,
1.82340106421,
12.98756994392
],
[
3.8600922100400004,
1.7948625486,
15.567360736620001
],
[
2.55680863559,
3.6175492238599998,
16.84829187459
],
[
5.1316992492699995,
0.02334199747,
16.81484788819
],
[
3.82835746535,
1.81820983784,
18.09820794859
],
[
1.29905015845,
1.81645826197,
18.098731833819997
],
[
0.019500172450000002,
3.6045579285100002,
19.37491096233
],
[
2.58580224342,
3.6204702809000002,
19.41701228445
],
[
1.3002884326300002,
1.79441803992,
20.686428530900002
],
[
3.83292955463,
1.81192850685,
20.69337133314
],
[
2.56110026106,
3.6126384613,
4.01054781468
],
[
1.27860805094,
1.79150227465,
10.40285780512
],
[
5.10790745135,
3.60605020765,
14.239322262109999
],
[
2.5649473778500003,
3.61495096479,
14.275988936440001
],
[
1.28213236976,
1.7929786784800001,
15.55188230937
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5521648278196819051547214540263147308185285516415536343561611045417645123024268036165961736674935530425460261852152117023033735215069024601524264314513892
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.008292839839995528, -0.07591391162266384, 0.4438548791647882], [-0.2037487036722111, -0.06050785459989048, -0.32901599095825], [0.11098068907964004, 0.057629760435789594, -0.2922959934302386], [0.14575693174963802, 0.08709307316055079, 0.1579460230603129], [-0.04412786326466275, 0.05643008316495748, -0.048029771164823105], [-0.10934289563446203, -0.014124104414035913, -0.015062043266156695], [-0.0343689797473666, -0.1133389059523516, -0.23199074184993998], [-0.07877297961487412, 0.08828915088534955, -0.2160077290201055], [0.16794196239494882, -0.07728071067361617, 0.05104002009043443], [0.08483101558901608, -0.0035059578364909473, -0.014398184133433047], [0.2632846808430948, -0.16155379662746172, 0.08707404698866017], [-0.3066777224960906, -0.16453010697618708, -0.0544667879141915], [-0.22951888216674668, 0.11593417864240291, -0.32889103528880637], [0.22193001068670368, -0.05818100519975532, -0.21971166188843114], [-0.11753906195241878, 0.09144800964005237, 0.0646550458511811], [0.14965266899945548, 0.025209163534193633, 0.18358198990989047], [-0.11229606604440152, -0.222589756052532, 0.3601458934964561], [0.2108871176772224, -0.05428886749597122, 0.24260374621886588], [-0.1551527753384269, -0.049808975347025906, 0.2665710663715509], [-0.052602223068911914, 0.11656512763996442, 0.4397637379874456], [-0.06342605799122021, 0.022644744095856827, 0.32366089490233674], [-0.11276195014529046, 0.017559099771583514, -0.41263858752178156], [0.16834871109671828, -0.03926899034049101, -0.4605588296430182], [0.05790692548035818, 0.03289419431541353, -0.08097384490384174], [-0.05824014059887477, 0.20634500480398618, 9.991311346878719E-4], [-0.07178111855550665, 0.06819391382283418, -0.07042820346782586], [0.15940486764554682, -0.007480885099042285, -0.29706282082012875], [0.01772210778480845, 0.11613883854544241, 0.4496357500943616]]
| null |
[]
| null | null | null | -88.607893 | null | 0.491933 | 0.293241 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:45:49 |
2475608497868802419291137357400398533947345028105853072466191925732825579003476353048544723624148034542082150594036110987454613139472775213841747701993322
|
PO_2475608497868802419291137
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
12506409734145646506474340606100991271579386701439031111434628087821454558770994876054141003195643541159603469033968946584692407592906133056014607303020348
|
CO_1250640973414564650647434
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu14Zn16
|
Cu7Zn8
|
A8B7
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.4666666666666667,
0.5333333333333333
] | 2 | 30 |
[
[
7.99148817621,
0,
0
],
[
0,
7.99148817621,
0
],
[
0,
0,
7.99148817621
]
] |
[
[
6.46605080539,
7.6752890434,
1.1827476373899999
],
[
6.72295036358,
0.22836104257999998,
3.9233711957
],
[
2.00651218152,
6.958719884160001,
3.2939786554399997
],
[
7.705261628680001,
2.29637946681,
2.70775108307
],
[
1.61044965587,
0.61557043702,
6.60204929439
],
[
0.99493213655,
4.51672149049,
3.9046489134400004
],
[
3.02051056538,
5.43034028922,
5.667469794690001
],
[
7.12797185584,
5.67063956492,
0.01660028249
],
[
5.929412409689999,
6.21960249295,
5.47690257345
],
[
4.8960514394,
1.7320492387,
1.65484760617
],
[
4.39866210179,
7.361111366729999,
3.93041983334
],
[
6.90141001506,
0.36497866867,
6.688051140430001
],
[
4.32478899259,
5.488338088420001,
2.50339880098
],
[
7.3699009967,
6.01761034028,
2.93621796105
],
[
0.23691783467,
1.42305749663,
0.48870025127000005
],
[
3.10635895009,
2.00270210712,
0.26845149209999997
],
[
5.50728262502,
4.05643804412,
4.2620973934
],
[
4.901650132059999,
5.486819350429999,
7.8956013038099995
],
[
3.84555042608,
7.920541415820001,
1.3927991557700001
],
[
6.27234027277,
4.3735420696,
1.8396520898800002
],
[
1.19490812485,
6.88255014678,
0.71560076533
],
[
0.76158095486,
3.78074211889,
6.5295679207
],
[
6.106781956550001,
3.0853294561099998,
7.3108977612
],
[
2.77671872148,
1.6568002693000001,
3.6949096094900002
],
[
7.51753079616,
2.17613986887,
5.1761818678900005
],
[
0.56085882699,
6.36937016749,
5.6819586609499995
],
[
4.42632218358,
7.7242379159,
6.263460682710001
],
[
4.71065956922,
2.04869817196,
5.83017055511
],
[
1.65438193041,
3.7562888497199998,
1.53277176404
],
[
2.72510808867,
3.2319802781200004,
5.2877482548
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9420025832886909879992047457355135926913498833483813760850142598272136177620389595075652119826212547687627572363509894157226166379254965019059644094018061
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.1278378773747187, 0.3433216153365396, 0.5334774047450661], [0.0817868280865188, -0.022440084192817313, -0.0819040704430339], [-0.07323019294436431, -0.3304990039239937, -0.0019139300480227788], [-0.20526205566880726, 0.2135626088217314, 0.14369182076821418], [0.22040791693545503, -0.08522079500234257, -0.22893884103451412], [0.20724797663749722, -0.34237287784631876, 0.20159566092340092], [0.30993376899369407, 1.6567568821234646, -0.06872818929835693], [1.7914950892441308, -0.1683296849248277, -0.9805281665666145], [0.952064499197403, -0.7361076780426266, -0.16372997931505773], [2.720634079755075, 2.5212742511392516, 1.1281460636154987], [-0.32542467245868234, 0.4709738589801094, -0.49715078617641445], [-0.07209016529351354, -0.5694358411765913, -0.1255717060362887], [-0.8624224332243727, 0.1882187194217178, -0.14405383225499765], [0.5395405829278271, 1.0548814178733867, 0.5405196594489006], [0.09530209500005526, 0.44072378833662845, 0.15077315625755372], [-0.9284926148875257, 0.48895050609156243, -1.1107072915256018], [-0.047601939407715385, -0.2300449301084789, 0.038047201572596834], [-1.761994752617312, 0.19581478999382754, -0.34448478292617624], [-1.5893250436179784, -3.216183067946645, 0.10263591293259175], [-0.04548077835234355, -1.9503569396595024, -0.6210944689639014], [0.1697947001604045, 0.003861798672931507, 0.17754606543281054], [-0.3014506674347925, 0.8503572691414177, 1.0960432552065622], [1.0056015757932644, 0.7867255228054342, 1.1577204480464323], [0.05240219115362958, -1.5795707880884393, -1.4232188497000424], [0.12053182736872523, 0.06676386560586714, -0.38824754937888406], [-0.14308195482599093, 0.32381001895229017, -0.1584201346949924], [-1.3472699710587688, -0.11519678592642636, 1.4377049656008616], [-0.058134211101321664, -0.42007679228928546, -0.9424326282329982], [-0.2857340210114265, 0.14304081715703826, 0.12052617093924424], [-0.09190875153232222, 0.01679085380389248, 0.4526979353270257]]
| null |
[]
| null | null | null | -60.231916 | null | 3.877033 | 1.146339 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:00:21 |
6691369375524832293898106740044488062976903247301165099186277594047378009900465690277082222084818458792544730514454576676836561184063820913024523766500787
|
PO_6691369375524832293898106
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
12517867259946965940851316984843685293958376955272884258440332783599338013082216804402404961492497524189745454777465269099470965634272488623259430399254635
|
CO_1251786725994696594085131
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu16Zn8
|
Cu2Zn
|
A2B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6666666666666666,
0.3333333333333333
] | 2 | 24 |
[
[
5.094609233340001,
0,
0
],
[
2.5473046166700004,
4.412060863430001,
0
],
[
0,
0,
18.2734872463
]
] |
[
[
1.55619842983,
2.4615514838199997,
3.4737294988
],
[
5.1982485487900005,
2.98484932735,
5.94829873682
],
[
1.19143143196,
0.70118069208,
5.81235845729
],
[
2.5984707408000003,
3.1023689555100002,
5.804648348400001
],
[
3.9376378076200003,
0.88352979451,
5.7899001854100005
],
[
6.25881980042,
3.6403514607900003,
8.12490957322
],
[
5.03597112997,
1.47255142144,
7.97299873183
],
[
3.6944174748800003,
3.7016883668600005,
7.91991169519
],
[
3.86979202445,
2.08892091573,
10.37453096031
],
[
5.14813019512,
4.25948855079,
10.306949765639999
],
[
6.21661793467,
2.09638231143,
10.27996173864
],
[
1.3911904576899998,
0.50070198563,
12.37915927171
],
[
2.3489902441500004,
2.6654804243099997,
12.368559856400001
],
[
3.87355976469,
0.69604238341,
12.431240872050001
],
[
6.35383882254,
3.7919712548300004,
14.42806911447
],
[
4.969617625940001,
1.6140480594700002,
14.68818077705
],
[
5.17763181287,
0.22047101351,
3.3085680653300003
],
[
4.1682425606799995,
2.4659013187600003,
3.42734184298
],
[
2.5850878544700002,
0.16857991689000001,
3.77518046862
],
[
2.41523262101,
1.4630209436700001,
8.07817795235
],
[
2.60189980776,
4.322190733519999,
10.35883027872
],
[
5.1102093713,
2.80676009977,
12.405850959590001
],
[
2.48001976112,
1.33403934169,
14.57482048011
],
[
3.58429044941,
3.59211168547,
14.95680160579
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10864135566523271326078604504793385199702925764506253805058397652455508487207092308893773215773026217806797185283178903506473646170646479580821415626063729
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.18810970459899326, -0.3673239025078344, 0.48510464826535005], [0.0035229271249339225, 0.39118169361693295, -0.3176640512107619], [1.2731362920600315, 1.041788326287477, 0.06471212436685293], [-0.41295791867702664, -1.1582243844911024, -0.14450274706744362], [-1.094670285505267, -0.16375774724160078, 0.24783697193050688], [0.19945804480044804, 0.35322859446206534, -0.037760780552513896], [-0.4958554638252674, -0.038387101562318234, 0.40565598243792844], [0.2998247010694383, -0.33958785765822325, 0.6497278292175426], [-1.1109772574781036, 0.081768830356352, -0.8040912755329402], [-0.213463878416245, 0.6851735874497452, -0.47594071828528184], [1.310999402564065, -0.21744960431689644, -0.6127368372953055], [-0.9758261310053248, -0.08891084390739672, 0.41055085082243375], [1.3017701665345345, 0.9650254360218024, 0.08703393776143133], [0.1748196664229726, -0.38137961554723654, -0.15176405985845107], [-0.2972525683181729, -0.9575034132538074, 0.4285079575411343], [0.5820316811890356, -0.494556541928087, -0.21961601680811618], [0.23993905371245694, -0.0013179480690710323, 0.12220870159940828], [-0.9888935115481391, -0.6280714176182736, 0.025103748257502428], [0.8186642947594222, 0.7782635043018709, -0.23261963396405388], [0.551695735661616, -0.0033609475534328, -0.07132294776754633], [-0.2827510257914963, -0.5688064348416155, -0.7073334212728225], [-0.5251125739844034, -0.014913947657927097, 0.5243165600901692], [-0.6164824220534457, 0.5560835822762797, 0.4027907437953752], [0.44649180374465414, 0.5710407244866071, -0.07819910913298443]]
| null |
[]
| null | null | null | -65.830641 | null | 1.646325 | 0.925453 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:45:26 |
11125685667083845411159766928013377641247813687187990692869080438597645231297362853163755631343805953138002597058970088626746117393667564105879173064010860
|
PO_1112568566708384541115976
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12547398964556383069460275314054191111810478168322662322966433708967482235378281650116391868363404731495092197322085478991570308487509780926132306502689970
|
CO_1254739896455638306946027
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu179Zn102
|
Cu179Zn102
|
A179B102
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6370106761565836,
0.36298932384341637
] | 2 | 281 |
[
[
29.47883138838,
0,
0
],
[
0,
29.646919170660002,
0
],
[
0,
0,
22.23186879232
]
] |
[
[
10.722480713120001,
4.74590804919,
10.2452900616
],
[
13.22203768908,
4.55354162615,
10.64129966955
],
[
7.98648216179,
7.37585952972,
9.47842262851
],
[
10.598902008309999,
6.9925977957,
9.349949036449999
],
[
8.13011138313,
9.65470736252,
8.28442997987
],
[
15.81612155255,
4.6470207432,
10.58728128139
],
[
14.44635217982,
5.12658739945,
8.31060836606
],
[
14.52753851516,
7.4404720414200005,
7.17278785597
],
[
13.093299508520001,
7.20315203223,
9.34330257333
],
[
15.86176836057,
7.14113248783,
9.337862633770001
],
[
11.902630091439999,
7.43174062092,
7.182440044450001
],
[
11.9881874288,
9.80134760099,
6.02396046428
],
[
13.279077677910001,
9.40330066159,
8.25317149448
],
[
8.27722258913,
11.750671624119999,
7.24995773788
],
[
10.81853163039,
11.76468952285,
7.10231735488
],
[
8.43290117076,
14.17512780024,
6.05190100988
],
[
18.46169962989,
7.12879737196,
9.24367971131
],
[
21.01331174734,
7.22036086827,
9.400522482340001
],
[
17.098481468419997,
10.053040057499999,
6.15017976232
],
[
15.808660156850001,
9.432357770660001,
8.173112306150001
],
[
18.578891168309998,
9.462901867100001,
8.41683006527
],
[
14.673432614060001,
11.78436961548,
4.89556988833
],
[
13.31772876599,
11.59438978071,
7.100301190510001
],
[
12.19124851901,
12.075152376979998,
5.00208792666
],
[
10.924197693750001,
14.19028872129,
5.93584191024
],
[
13.50246974846,
13.891420135230002,
5.98010227452
],
[
11.01439062163,
16.35732145399,
5.01078759654
],
[
21.08847075665,
9.49036086163,
8.435811644260001
],
[
18.4454697713,
11.7560374789,
7.20396167304
],
[
21.0805595605,
11.59911003955,
7.1725179757
],
[
16.11822870185,
14.12695152616,
6.22519060207
],
[
18.59690964516,
13.95665178402,
6.05021822702
],
[
14.740701594299999,
14.276290567330001,
3.99866249926
],
[
16.02569151986,
16.35782946391,
4.989578182380001
],
[
18.665041183910002,
16.41738833526,
4.98401124034
],
[
6.56828251002,
6.85111174121,
11.61556744425
],
[
14.45966098137,
4.1401591372899995,
12.61146797471
],
[
13.30950006364,
6.2805901422,
13.76318996459
],
[
9.185602535560001,
6.74402219172,
11.513901959010001
],
[
9.42284845997,
9.09153074027,
10.48988096277
],
[
8.11973951393,
8.58625137359,
12.82764207098
],
[
6.828812222430001,
9.166377535150001,
10.63860086685
],
[
6.96953097027,
11.50357242397,
9.53491227326
],
[
5.3973302279599995,
11.03044056004,
11.76985958214
],
[
8.40648994669,
10.92519783828,
11.62157889497
],
[
5.5780282981500005,
13.45151000336,
10.46648075583
],
[
19.76100908507,
4.19004994485,
12.416471541980002
],
[
16.94802057201,
6.65040019688,
11.414030383800002
],
[
18.371882417680002,
6.05842047052,
13.92773226097
],
[
14.54707043823,
6.5320497608300006,
11.585668943750001
],
[
14.73239880717,
9.09536198175,
10.4344708391
],
[
11.87002749647,
9.00880979163,
10.265441121759999
],
[
12.10175939654,
11.51541011346,
9.37757207585
],
[
10.77875868707,
10.916000742020001,
11.5610886721
],
[
9.43736907685,
11.30128922395,
9.38396982578
],
[
9.47339015524,
13.55367820675,
8.32185866908
],
[
8.23063913782,
13.27526231174,
10.5120481873
],
[
7.13345942133,
13.82731034168,
8.39836178797
],
[
5.69974959169,
15.73101930741,
9.36825856065
],
[
22.26585783103,
6.66549761669,
11.63343775154
],
[
19.53387044136,
6.5038181678800004,
11.371410468219999
],
[
19.872882394639998,
8.95419872523,
10.66881158178
],
[
21.1712604983,
8.48399850188,
12.98792978428
],
[
17.134560756280003,
8.99679218196,
10.72959814377
],
[
17.20479841949,
11.2491388306,
9.49296970424
],
[
18.50633041807,
10.71534211539,
11.73699769044
],
[
14.62136159726,
11.24690041189,
9.28881850941
],
[
14.52114076523,
13.72453887651,
8.104599759960001
],
[
13.21671946023,
13.47317980151,
10.54111058814
],
[
15.811300750080001,
13.11914980497,
10.54351834349
],
[
12.2952688419,
15.94612975791,
7.11904993162
],
[
10.959287420619999,
15.446369707339999,
9.39290233354
],
[
13.59680084048,
15.6962894209,
9.38620824449
],
[
9.67093192934,
15.988231080030001,
7.196219813530001
],
[
8.624860127509999,
18.070881248310002,
8.32080031508
],
[
11.100847559890001,
17.79025868521,
8.26589820133
],
[
21.15413103881,
10.78399753937,
11.60608988418
],
[
19.8308022396,
11.275380718030002,
9.5388387666
],
[
19.9778076102,
13.653470405410001,
8.1513895903
],
[
18.555998971290002,
13.05318789192,
10.53648028939
],
[
21.22081263258,
13.12897133009,
10.29805959204
],
[
17.40216027341,
13.65040117881,
8.33718892677
],
[
17.34622097274,
15.981669285230002,
7.3760288663599995
],
[
18.62184975717,
15.499869502040001,
9.39618852271
],
[
14.891972131520001,
15.99270791745,
7.14918127
],
[
13.502729045190002,
17.894707641470003,
8.245191505320001
],
[
16.107507575830002,
17.7408705958,
8.33350056308
],
[
12.27548820564,
18.25735263957,
5.93101052423
],
[
11.10861058648,
20.21913878105,
7.18397994952
],
[
23.83589953118,
13.15770034942,
10.476058859530001
],
[
22.6585124568,
13.384262190200001,
8.250091684340001
],
[
22.21062762754,
15.62618934371,
7.32842939521
],
[
21.03890803883,
15.51766043278,
9.4180276575
],
[
19.74229209458,
15.98148936505,
7.29992263022
],
[
20.13914838573,
18.304740439920003,
6.26557209894
],
[
18.73922121577,
17.93270784184,
8.31717016086
],
[
21.21697080756,
17.8217288414,
8.42757765014
],
[
16.27402899419,
20.19030921809,
7.5091803831
],
[
18.94540974205,
20.18833009611,
7.31939105205
],
[
11.93925972338,
8.27668812036,
14.92497160924
],
[
9.548670875260001,
10.658212166470001,
13.83583009138
],
[
16.982729291440002,
7.716109757180001,
15.2088115685
],
[
15.91179146238,
9.93933050374,
16.13470198186
],
[
12.01333921161,
10.53129964656,
13.54289887126
],
[
11.89115753408,
12.898260741629999,
12.612817376059999
],
[
10.64723174372,
12.75185863281,
15.294331863470001
],
[
13.080228836620002,
12.468468474000002,
14.77596065781
],
[
9.283701367819999,
12.96629173675,
12.83572260377
],
[
9.538579469870001,
15.29942254621,
11.59325205016
],
[
8.00155841452,
14.9784079027,
13.90391929597
],
[
10.72920126102,
14.782961669519999,
13.86668111048
],
[
7.16170159782,
17.4716782559,
10.3749913443
],
[
5.63325850164,
17.34460169112,
12.829949282700001
],
[
19.79417789943,
10.09800951896,
14.04189161518
],
[
17.1372913096,
10.34154206613,
13.8454399457
],
[
17.01386077435,
12.75410763506,
12.72981841076
],
[
18.24873763801,
12.25438991865,
14.98976933289
],
[
14.61373086492,
12.91550132829,
12.522179939499999
],
[
14.72629210459,
15.148522432890001,
11.64422767057
],
[
15.84334241743,
14.91376893215,
13.832120560609999
],
[
12.05918181512,
15.30967799647,
11.65120222343
],
[
11.013570397279999,
17.19958073427,
12.61055779027
],
[
13.57761817423,
17.28064006713,
12.8158202568
],
[
9.91552812228,
17.50658806259,
10.4393921852
],
[
11.05997922018,
19.54463919331,
11.780511915149999
],
[
7.12936888312,
19.92459886285,
9.345641535670001
],
[
8.43527188372,
21.957940318269998,
10.20778199584
],
[
22.263762290109998,
10.485150120390001,
13.879889368399999
],
[
22.28509870675,
12.898901045799999,
12.73740151717
],
[
19.74794899671,
12.67139197819,
12.717700257459999
],
[
19.82028220084,
14.873757859180001,
11.59389235433
],
[
21.12478817416,
14.604237429540001,
13.969479034499999
],
[
17.14880090935,
15.131668145439999,
11.495311971
],
[
17.43757809002,
17.34698827939,
10.528992434840001
],
[
16.45230872549,
17.24659811072,
12.879660170080001
],
[
18.714217602519998,
17.118357356540002,
12.692368554469999
],
[
14.88895053085,
17.50628113993,
10.789019429100001
],
[
14.82915882162,
19.778710055719998,
9.538611220489999
],
[
13.79679799586,
19.560387500830004,
11.8373190661
],
[
16.19245106787,
19.51130104231,
11.830730812450001
],
[
12.294157570200001,
19.89103845751,
9.395087834549999
],
[
12.354261493860001,
22.237070602230002,
8.10758961001
],
[
11.103847993479999,
22.121270799319998,
10.3936712924
],
[
22.36753919158,
14.95943161548,
11.64159236911
],
[
22.62703171707,
17.333309053940003,
10.51530262585
],
[
21.258521785600003,
17.01207744786,
12.58777142865
],
[
23.91593226066,
16.80243868754,
12.71209098126
],
[
19.89698111522,
17.497327465090002,
10.52319794669
],
[
20.142397532510003,
19.70150842319,
9.484640458260001
],
[
18.606651793730002,
19.26495856527,
11.66298170345
],
[
21.41570852168,
19.23036097301,
11.60429068238
],
[
17.556769917500002,
22.004100427980003,
8.46033899821
],
[
16.25117913133,
21.99255907761,
10.50007820356
],
[
14.97513229707,
21.97866818136,
8.352011174540001
],
[
13.555678495810001,
24.10602851437,
9.37531778183
],
[
16.12364747433,
24.0081783953,
9.306371310500001
],
[
22.81193145264,
19.64832084292,
9.47054847475
],
[
21.71487873863,
21.5739112776,
10.74688106459
],
[
9.507130480759999,
16.8851384691,
14.86583078772
],
[
17.33746838516,
14.29802915849,
16.02503004861
],
[
14.80239834073,
14.3802791396,
15.82938801994
],
[
14.725318418910001,
16.67721953403,
14.95988141593
],
[
12.08567241574,
16.775127862570002,
14.887770466140001
],
[
12.45473103908,
19.12227127899,
14.02757208556
],
[
9.900308991760001,
19.204489509480002,
14.021042041380001
],
[
9.636149125129998,
21.41070250726,
12.65317241408
],
[
20.04343084997,
16.75915200894,
15.16446124413
],
[
17.4401922244,
16.71288077206,
14.8607718556
],
[
17.58829828316,
19.32241131216,
13.89851110703
],
[
15.04184034969,
19.133701502190004,
13.961657798440001
],
[
14.94459878417,
21.505001848659997,
12.88940761042
],
[
12.359410386070001,
21.553839593990002,
12.742931416820001
],
[
12.01313812435,
24.29887119671,
11.77756969103
],
[
18.88233184365,
21.187791987780003,
14.95738899226
],
[
17.55699217184,
21.5571892844,
12.69991991026
],
[
17.65455124356,
23.83769873298,
11.58492809595
],
[
16.17781932382,
23.29604903109,
13.9613297087
],
[
14.95536224435,
23.64223133272,
11.51456872203
],
[
22.545490833139997,
21.01647093403,
13.019537526490002
],
[
10.66112793174,
9.4173926451,
8.237068638370001
],
[
17.12583991932,
7.516430108000001,
7.16875023546
],
[
14.509747584420001,
9.61118784604,
6.28634229619
],
[
15.82585840935,
11.81931117279,
7.33435088584
],
[
19.67312866068,
9.8107299092,
6.21963953534
],
[
17.10378911373,
12.04335942282,
4.95576906385
],
[
13.51146046569,
16.28835910735,
4.94295239691
],
[
21.15263875967,
13.83686198653,
5.91956971749
],
[
7.98186244658,
6.07476145628,
13.92383751825
],
[
5.63216839702,
8.85550192296,
13.0372808313
],
[
11.94422869541,
4.09560243389,
12.70602132107
],
[
11.78550205426,
6.51474038116,
11.53286766269
],
[
10.781351654369999,
6.05719807165,
14.356852473810001
],
[
10.68732748501,
8.56848160993,
12.546860754779999
],
[
17.283709293730002,
3.99866249926,
12.37538094793
],
[
15.80561209733,
5.82204239639,
13.99482132103
],
[
13.08023942016,
8.39296947434,
12.479030846919999
],
[
15.70538068176,
8.256510601350001,
12.887460239060001
],
[
13.271812077700002,
11.15154800826,
11.434541284320002
],
[
10.69352943945,
13.19453106862,
10.563060850100001
],
[
7.14556169932,
16.13523115886,
7.192991833830001
],
[
8.44099228709,
15.51781918588,
9.36470778298
],
[
20.9004277097,
6.03086093236,
13.68069127029
],
[
18.279969664550002,
8.270872465130001,
12.708259739779999
],
[
15.85812762281,
10.847228899100001,
11.59606198003
],
[
12.110157435529999,
13.54461869651,
8.17623974222
],
[
9.7239977989,
18.41153894206,
6.03938068206
],
[
23.673521568730003,
8.42162970066,
12.873151292980001
],
[
22.3575694969,
8.83473172571,
10.396518264660001
],
[
22.53906133259,
11.186198518220001,
9.35485979901
],
[
23.602029756030003,
10.7645714517,
11.68439749664
],
[
16.00023810616,
15.50962752592,
9.348631385720001
],
[
14.86845021387,
18.32686003852,
5.98126117215
],
[
13.65874100833,
20.37530949729,
7.12417765675
],
[
23.774049323419998,
15.34186783338,
9.63758848657
],
[
17.60959765741,
18.283737404790003,
6.2339696485000005
],
[
9.23187906421,
8.36263175693,
15.095879904930001
],
[
10.44498029432,
10.099819304299999,
16.2701289597
],
[
7.14106898659,
10.51874756812,
14.23485071646
],
[
6.587862059020001,
12.787731541640001,
12.88133766117
],
[
8.102710598069999,
12.78372037998,
15.24680118533
],
[
4.06230132528,
13.1768777239,
13.075460951850001
],
[
3.99866249926,
15.71239756878,
11.97621215329
],
[
5.32673801616,
15.148421889260002,
14.20792089893
],
[
14.38342245098,
7.86339029982,
15.14262210934
],
[
14.422481005349999,
10.368037958519999,
13.75007166676
],
[
13.450837948570001,
10.04628775898,
16.18984751703
],
[
7.0532679387499995,
15.30089895004,
11.5779694184
],
[
8.42490001452,
17.23316230669,
12.45793255993
],
[
5.617901785100001,
19.40479887929,
11.59587147631
],
[
19.43410999332,
7.8535423158499995,
15.318012534220001
],
[
18.619198580400003,
10.04537757454,
16.18920192109
],
[
15.74530179464,
12.226867422880002,
14.76308048963
],
[
13.311447435000002,
14.991949542130001,
13.85996056258
],
[
12.376439301929999,
17.666261930570002,
10.57098262979
],
[
9.99151793948,
19.967478075160003,
9.485582393320001
],
[
8.6443708835,
19.43261242241,
11.47445181366
],
[
20.84637227915,
12.153571116610001,
15.056641430380001
],
[
18.46565787385,
14.88601889027,
13.715087775290002
],
[
13.48241923193,
21.84417255504,
10.45972845731
],
[
24.83275787201,
12.611579101879999,
12.93622919138
],
[
25.480168889119998,
15.00551234864,
11.79586863169
],
[
24.06003244953,
14.52775018596,
13.9173021823
],
[
17.41071177373,
19.75877066636,
9.45771064073
],
[
18.73534234836,
21.7439887654,
10.59292230821
],
[
24.67024232354,
19.33828133039,
12.392542158040001
],
[
14.8451082164,
11.65466833278,
17.804318918099998
],
[
12.31576915888,
12.195518977399999,
17.15472769175
],
[
11.98325020739,
14.663002535390001,
16.18959880384
],
[
13.69224849597,
14.11918849957,
18.233211584830002
],
[
9.32137877022,
14.76004830542,
16.38741045821
],
[
10.858600912830001,
16.69017907876,
17.07929880217
],
[
6.660089427750001,
17.04066888117,
15.06413986847
],
[
7.1134089048,
19.360559682090003,
13.84061914323
],
[
8.6002904394,
18.705269219450003,
16.05516138699
],
[
17.4661218974,
11.87009099771,
17.34369150668
],
[
16.26304857144,
13.98044887371,
18.07233119329
],
[
13.544999703950001,
16.57465973966,
17.53559754573
],
[
16.1377288743,
16.178322041970002,
17.190277802609998
],
[
11.16976757237,
19.14644937612,
16.51369854926
],
[
13.7052609584,
18.64221248813,
16.2110198888
],
[
8.44924215652,
21.69747939887,
14.718507910920001
],
[
11.07415058024,
20.96490792715,
15.15123181913
],
[
6.89763169128,
21.61239832081,
12.463488918429999
],
[
19.86716199127,
14.219827381430001,
16.14731226977
],
[
18.73917888161,
16.23890222493,
17.38995745179
],
[
16.088388410820002,
18.63042771634,
16.12882811716
],
[
18.692611305609997,
18.819597910299997,
16.14692067879
],
[
13.66364118735,
21.164989750849998,
15.30811163255
],
[
16.31302933909,
21.26279224399,
15.37852921594
],
[
10.97114098542,
23.25020113581,
13.94895225867
],
[
13.662090698740002,
23.44366824701,
13.90446964005
],
[
9.265042586800002,
24.01078194614,
11.87521872284
],
[
22.59936105174,
16.50954980158,
14.79995883476
],
[
23.39620107011,
18.90873248418,
14.39667833483
],
[
21.55407772364,
18.49837159599,
16.33445042405
],
[
20.1641308319,
18.91997749543,
13.84160870422
],
[
20.14663094851,
21.32380106032,
12.646208444760001
],
[
21.369410825950002,
21.19938096408,
15.307720041569999
],
[
18.734231076660002,
23.4831818936,
14.02621739244
],
[
16.61463906201,
25.64826196317,
12.885819790360001
],
[
20.18939903365,
23.76806962332,
11.90545060485
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
656743094041770316678908346128629344333056771885715228754968408200244799480176989381034742814168944869130246453691074199971337262921362526001166703618961
| 1 |
VASP
|
DFT-PBE
| null |
[[0.15864176388647488, 0.1193069532756596, 0.444018915619737], [-0.06535387200251451, 0.25170185592860983, -0.8188237032266137], [0.1336408598013541, -0.07971297535044253, -0.016425756991937566], [-0.45736963185746277, 0.29235564305022, -0.20195510130587485], [-0.341776895867367, -0.8961573786490064, 0.4534368707055879], [-0.601330390136455, 0.09947705417788894, -0.626122520551641], [-0.030839881972089773, 0.8202912895665, 0.7971153553202919], [-0.1324977468253319, -0.7917684867981691, 0.5974624208131807], [0.9024103043298117, -1.1363823391606844, 0.02347521078783877], [-0.3517229557783978, -0.6042593921658848, -0.30372660896959874], [0.3423116855637517, 0.45502787005233225, 0.21052304930699134], [-0.03710514895358078, -0.20225180674319593, 0.2847606009198341], [-0.6803697361577976, -0.3483686930961698, 0.5660085591319723], [-0.17195905576817663, 0.6190746094183256, -0.26350373893026774], [-0.5494794437467911, -0.23985780681627544, -0.27346162592112244], [0.07065188954275597, -0.1555600382610583, 0.6061558387046028], [-0.13528688078032267, 0.18205989615864182, 0.35174455305459795], [-0.4779857746530912, -0.6973415957050818, -0.009295056299854849], [0.08934998852346643, -1.2818003993623248, 0.06807512880373336], [1.080715359754799, -0.4422278843577103, 1.0859213317607586], [-0.5260577119285909, -0.42516552193873025, -0.05147299405616124], [-0.053459943466575, 0.36832766163027947, 0.25537185022004955], [0.033688151326199976, 0.47313975725046725, 0.01073590315492197], [-0.19454877823180924, 0.16007284054516574, -0.023755975378440715], [-0.031502198442227694, -0.850810297720759, 0.2285557464923924], [-0.29048182222942603, 0.24711397739866378, -0.3773388680143609], [-0.21422081152497408, 0.3518088306623365, 0.11269201610807092], [-0.3018239917805379, -0.4018898288453119, -0.6469176122072136], [0.5147068006228265, 0.061997038215976984, 0.19798377358935687], [0.0518041522912302, 0.2744417308839197, 0.33344497524186645], [-0.07323173560695002, -0.43100347138397543, -0.8778326040140413], [0.0016341938991446508, 0.42361874558611, -0.07945277959431692], [0.4097327254311376, -0.08425508822367875, 0.35917195918400174], [0.5767346920905181, -0.12335901366749719, -0.027582807032762457], [-0.20331984347337956, -0.27927694964844363, 0.7185244098905333], [0.710089645092651, 0.473252885840087, 0.258930772805317], [0.4927809372919175, 0.37609496774940465, 0.31034257457891123], [-0.5380308304772643, -0.8568385088849103, -0.1425307100620252], [0.12683103292710218, -0.4196119366301203, -0.03366089762051883], [-0.4477516448563295, -0.732588350463726, -0.4449038897230812], [-0.016251950340612553, -0.04542884204529081, 0.06041580906560889], [-0.14373810064578593, 0.2808478943815736, 0.015977870621215418], [-0.6253897558234216, -0.40357853015581885, 0.023022182208497537], [0.37831691609371054, 0.15495274342314458, -0.2536908622224713], [-1.2692703796202047, 0.48195658814874737, 0.3711198809104417], [0.17218788405172583, -0.08545785081968232, 0.3190807296853193], [-0.32414683361684016, 0.6604956140659028, 0.1700296990942966], [0.935630514671675, -0.6474997102228938, 0.20898090094212826], [0.002915118066158284, -0.4215829451938149, -0.4772067300473002], [-0.5859994093595203, -0.012171093580508103, -0.5380508850908786], [-1.1652234446425365, -0.9328125843484174, -0.07035312722198724], [0.545615588190412, 0.5352915759458786, 0.8585256675328315], [-0.36571182010575176, -1.0652774210385871, -0.43976785175434085], [-0.16639210071715713, 0.1873399159687165, -0.3760337754668376], [0.6487405251626787, 0.30160904746026024, -0.0826460911467676], [1.0690913971713614, 0.17267073744105774, -0.6458876278208112], [-0.1835547362042093, 0.03658218633702002, 0.8234156955234551], [-1.3377502002422599, -0.533320567382184, -0.6887443371148366], [0.3580437586129749, -0.30151597348425485, 0.1752618963642138], [-0.5112075276575404, 0.1676257165648752, -0.010451024797424761], [0.36114965261890114, -0.2646987882133427, 0.3666009079759913], [-0.707705717176844, -0.48507482345535935, -0.11877782000875593], [-0.2300439016667551, -0.510923677741767, -0.2615599840722543], [0.2881750274429053, -0.36915298611364233, -1.2667980057161494], [0.08777287313999359, -0.03096072387463823, -0.3904566422016422], [0.20407266281521333, 0.5683297521026265, 0.2765808896694583], [-0.4748449136285552, 0.729503539513138, 0.6028236875194368], [0.5276775076436021, -0.2721945857173803, 1.092230307515512], [0.4043308352767907, 0.004003209409956295, -0.6913797190321167], [0.5645317168165715, 0.5146178404137164, -1.2449862994165841], [0.07666210297674045, -0.34232865485219466, 0.30103363431578484], [0.2772627465323488, 0.3374610401733705, -0.2983576289504139], [-0.7217562880076271, -0.02629314111109638, 0.14096387909579053], [0.11643708664534926, 0.10749272897331588, -0.35387702696893175], [-0.40599999619454513, -0.007891233346845128, -0.024987020121849238], [-0.191252108286115, 0.4248996697531236, 0.04987788094252162], [-0.594111757676986, 0.46892263196195705, 0.4716336043459378], [-0.3029269955293313, 0.05914876886186678, -0.3419908117459209], [-0.21803890142464336, -0.4604127909182363, 0.32284996860310733], [-0.33501591997499636, 0.4138737460320853, 0.07869481804386405], [-0.12238096558814757, 0.16105705927485825, 0.7391575219746047], [-0.3879888962853442, -0.3215309920923125, 0.24544995868952843], [0.33140300419922847, -0.40154170132179995, -1.298772258909609], [0.010706078344931287, -0.1708200565590497, 0.6831043627014262], [-0.9107252556668691, 0.02146717832208677, 0.14611997167814528], [0.6627453303367518, 0.3590336337721484, -0.002144815215019616], [-0.3369468193114621, 1.2054283169517006, 0.5069214967735345], [0.1528110135332964, 0.35169673051444045, 0.3540307790066423], [0.17171994306738925, -0.3003075544587703, 0.028922866598895543], [-0.048711113806851634, -0.8139247210752132, 0.4423456409350873], [-0.30612699195298676, 0.2681260702579617, -0.16794607616184407], [0.13516809576122182, 0.2361667294694975, 0.09303180989473002], [0.6900453158954647, 0.02760491852982451, 0.47388846282540575], [0.8484325404552949, -0.06704205909215954, -1.0454295242106497], [-0.18168502915031065, -0.41448361197430866, 0.002467745916298043], [-0.07136717076167046, -0.04074377577244408, 0.7292963085057889], [0.7359174163237205, -0.22491197746491004, -0.21628180873950262], [-0.33857381411854004, -0.5275906043179396, -1.596870206324759], [-0.39325554635300924, 0.10877108203601996, 0.2219629208218658], [-0.16978904373092352, 0.07520377261236845, -0.03557791299371306], [0.16342607478566992, 0.04263199477737144, 0.38214169086458466], [-0.19025709091832238, 0.44731095757767403, -0.2514827978414369], [0.2511315849927535, 0.011429072876774391, -0.16482578397178438], [-0.06658388830419923, -0.15049187744608986, 0.9257343341842493], [0.1904236984775807, 0.31103574430076364, 0.8759125033156756], [-0.2703387626267532, -0.7443706930726314, -0.18188094729869772], [0.5475387742139491, 0.2283330888591861, -0.12676675531936366], [0.16507672375239563, 0.09363499096574848, -0.01654711311534793], [0.5699886286031428, -0.7868196252231634, 0.4277849630092912], [0.054733154320660005, -3.5378395299292636E-4, 0.14697666363408457], [-0.1729350469640786, 0.4441017051785043, -0.2087428166830647], [-0.33445953300241155, 0.8461134043680885, -0.2957988659415581], [0.38552680679852713, -0.14712887300920943, -0.1540538853565288], [-0.3201729347960126, 0.5832154176131485, -0.2985838861296536], [-0.014677920282311175, -0.45152088377411753, -0.07766689054090932], [1.171839410251849, 0.36283578282509854, -0.04763176421770607], [0.6790307050333884, 0.18637883717780984, -0.3005286694293908], [-0.8278225683100094, -0.029878803181183116, 1.5491762213827622], [-0.4576437115768599, 0.6760055437027818, -0.11897116705283348], [1.1186741153391475, -0.5216169005651505, -0.784466550559071], [0.44285266270492885, -0.1379531159493173, -0.14348304709827941], [-0.3286190124528568, 0.2740149275685358, 1.1856801789709734], [0.11683097982557103, -0.28415073497761073, 0.029942052347197844], [-0.3978305693614076, 0.1250019493212943, -0.2813975964829536], [0.7977303634711342, 0.42531670287213125, -0.0468367787651958], [0.5200927499304543, -0.29263383653651237, 0.6168135802885146], [0.3198587458493866, -0.3675697000798266, 0.6977077209587607], [0.1447120349582403, 0.15957970273859565, -0.25949692997427815], [0.02261286240241851, -1.1986971658693206, 0.16941006295569708], [-0.10181881598301944, -0.061908078006866846, 0.20504402602335814], [0.14690415849255548, 0.7289373823441769, 0.10226413124943204], [-0.0981287670779653, 0.3863906978465331, 0.09660513066413096], [0.6399067249759556, -0.41286278781757363, 0.50750770855611], [-0.3567638628876851, 0.5898915470633044, -0.15752487617441], [-1.9419926231197016, 0.056638856834892254, -0.8045885271064056], [1.1213604051217565, -0.5572914870809024, 0.3427775696646406], [0.40773652004520955, 0.08736098222960502, -0.6911894573132107], [0.1074629041633252, -0.2253727193571799, 0.2134556508824545], [-0.9732951359230121, 0.2892950004801416, -0.28067100240507714], [0.18643694413520545, 0.19033576671019437, -0.7132377052092539], [0.7375315556092507, 0.10875874073533416, -0.018772146784825246], [0.1330788163992883, -0.22436998867645863, 0.4899326679378074], [-0.5715708861952347, 0.08660507756259979, 0.22322070505009353], [-0.09692806136540938, 0.7735337008140382, -0.03965876975381751], [-0.07410179730529891, 0.08350175466098306, 0.006383023558868015], [-0.02248173608263189, -0.5133014350072311, 0.46289493501866774], [-0.13399310109176132, 0.3492896626598476, -0.20893307840197078], [0.33365991956214414, -0.61689585562642, 0.21230482459350367], [0.1013848135755688, 0.9410714856115269, 0.16529886716474002], [0.6422757404867672, 0.9919166159952981, -0.23015188804775583], [0.17359376388818318, 0.40330753576159317, -0.043501028033996504], [0.05649076122666266, 0.4165435807471134, -0.4196505031947635], [-0.005144779723392774, -1.1401855166553583, 0.5602266597606751], [-0.2969306660586183, 1.0352191547765979, 0.177566120046425], [0.03445793995647673, -0.5814495831733555, 0.40710659948937183], [-0.04512390907417917, 0.07825104544003716, 0.11394003013992243], [-0.7462475992185967, -0.2689128281766814, 0.48189282476187073], [-0.5021114748312441, -0.18869180261467347, -0.06662708285659952], [0.014532909999253028, -0.7393056175828344, -0.41383363680485646], [0.2953108703436071, 0.0364572306675763, -0.6347064093994766], [-0.6322977988822981, -0.6498065050094146, 0.5956965863733874], [0.21343971003573534, 0.953899239232692, 0.36368784679328064], [-0.058638147545991816, 0.7476395950917826, -0.07879817643710763], [-0.1956687512690456, 0.1814968243148522, -0.35672786742735146], [-0.21595373582960514, -0.4320704796724352, -0.7085073875005592], [0.2966478445845687, 0.38274949992336027, -0.48762175938439134], [0.024605982463175174, -0.4077637737508906, -0.01881996932498272], [0.0486591774997989, 0.35308461262073104, 1.413206969518687], [-0.21947409185022954, -0.24077671949650561, 0.5123398419954626], [-0.3110758535279925, 0.015503758986535944, 0.08730287527220938], [0.0660197880186858, -0.22056886806523232, -0.19745001233469603], [-0.1241077192424357, -0.365822891811924, -0.03128211191333093], [0.1462510979979319, -0.9856652329770786, -0.0013102347561424075], [0.1070628403327605, -0.20427372317221948, -0.06685179737325346], [-0.41777051172362667, -0.38935261001112503, 0.5339756847602553], [-0.31860970337581135, 0.020599173507185518, -0.04311690505015099], [0.1370018073547869, 0.40861686616079657, -0.3273067208132668], [-0.361150681060625, 0.8959306072489047, 0.6675275843524991], [0.3349290166493339, -0.5486967995949666, 0.20227906044887708], [-0.2635736729674873, -0.12548274582717858, -0.7762143341671661], [0.03671691220284, 0.2825427663424234, 0.07223671823915742], [0.17180993171822323, 0.44502576006735345, -2.2400787434550278], [0.5190936187957664, 0.27761395938103217, -0.36697988875121773], [-0.022968189017997163, -0.1259979951308107, -0.10104079981895216], [0.19419293739536872, 0.9183866322884413, -0.35731665031423654], [0.0398552021230665, -0.08241983396752794, -0.4170598584924693], [-0.04484777247133441, 0.08409002332700617, 0.3594547806580513], [0.3327255802560567, 0.474868567788203, -0.45224284986423685], [0.03101883083203387, -0.10634293112608888, -0.4716104644071519], [-0.022081158031205306, 0.29519362798709203, 0.023731806997931024], [-0.013050925475233241, -0.3694918576616399, -0.20393690850766955], [-0.09193291991283192, 0.11125374035731335, -0.2565226765090004], [-0.9238522858296648, 0.052085945323555954, 0.7494337116789807], [0.028991772194391262, 0.3926996736012863, 0.2836216017107071], [-0.0032730157860464773, -0.25868394679160106, -0.052125026109060994], [0.970261232837753, 0.639124595044993, 0.13232908238262597], [0.12390305933939619, 0.5882748366734646, 0.052468011423953846], [0.1545346818624131, -0.8207705434097986, 0.14654471811008157], [-0.22735504077983648, 0.5077679043122356, -0.16702202127299481], [-0.09600092115138867, -0.003598003370772537, 0.05491518850577555], [0.23771402004297962, 1.1420012305187566, 0.3809486984649573], [-0.2227656195873047, 0.24478301423163334, -0.2017488987402496], [0.8940485588943204, 0.34779790793945153, 0.623525705199004], [0.2800415960701013, 0.43860262728125665, 0.3860816511085262], [-0.18863009611124446, 1.1475810410913239, -0.11593572130498862], [0.19466910591349582, -0.2463477883144204, 0.20701811991222419], [-0.27656392038101535, 0.04002695189094387, -0.14279913335194133], [1.011050260046045, 0.09129117227717035, 0.48498174947935396], [0.33855478794664945, 0.17670582854445235, -0.21045774325752897], [0.562465577393424, 0.1885827877919489, 0.08469217595630082], [-0.036749822338002135, -0.34585878106919526, 0.5962128641187434], [0.10619277863441164, 0.34427498081451763, 0.16700196665938039], [-0.18400776478355055, -0.5137827457339773, -0.37835393999576794], [-0.10059908409857289, 0.3926909318466339, -0.72911067477464], [-0.6278924687583295, 0.24504372420862086, -0.8254283559769642], [0.06638385638891689, -0.46308879628360716, -0.4682196920437284], [0.7925423891953411, 0.6800267508429049, -0.16489468956728007], [-0.0931670499814119, 0.15799281715874655, -0.10469382482194886], [0.7173067348895344, 0.4333678589070299, 0.09981798260933415], [0.08941786567723832, -0.23475879274959252, -0.37809271579791853], [0.28075173508039675, 0.057345910520016204, -0.42448572195928747], [0.38813596345185, -0.33361775345146766, -0.3430279952243899], [0.015818976374885746, -0.32331790958744394, -0.2900046252695751], [0.4847457221037381, 0.3971769946459221, 0.7144553802102528], [0.2544097429874191, -0.0100890133106413, 0.14523499757480107], [-0.5294078608439236, 0.02793710520661729, 0.15284598055190618], [-1.004784478843692, -0.45850965950831357, 0.16601569104624023], [-0.15429814026593525, 0.11287405029318648, 1.4987779489279893], [0.3190910141025575, 0.23583094324667134, -0.4474287141550511], [0.4053999004486981, -0.15550707351228174, -0.43353292380370245], [-0.27748283306124555, -0.33905872439131957, -0.07301576284494854], [-0.20456168685488813, 0.5486078393858566, 0.7581677530184936], [-0.1650067897151761, -1.0983623912937686, -0.5616515657690231], [0.33184574836133157, -0.10668591644098172, -0.13696581189445334], [-1.1176873255051454, 0.4444457189351209, -0.7330346941718624], [-0.8175474070473573, 0.5418504630395192, 0.09822595482086598], [0.11314915845430742, 0.13840871563296808, -0.2997018022834423], [0.2914439294620565, -0.9696354260488105, -0.02719508450288358], [0.4829778307804973, 0.04940788307473742, 0.3377706011322393], [0.27374290473258633, -0.8542283237898636, -0.6528177823767497], [-0.4223475916154726, -0.12333278840353987, -0.18918288353779592], [-0.7158077810770717, 1.0000274216501783, 0.5456227872824788], [0.40094777622629585, -0.4071179123483338, 1.0061445930234396], [0.8246025172727394, 0.03885195722148336, -0.6913828043572883], [-0.3543177142475872, -0.09613770390065629, -0.6007786311516274], [-0.024427033603231074, 0.1909188931675984, -0.24507509168119726], [-0.10559576821373608, -0.16336796782827429, 0.10085568030866514], [0.4375027088576347, -0.6145798048643848, 0.3314107175121571], [0.021307769854895187, -0.11746090038140872, -0.10724590295959988], [-0.0878788026375467, -0.0510811577593871, -0.42741163866354576], [-0.24067901753274304, 0.3737305802263502, 0.3558999718396791], [0.7724553796666164, 0.28547896746391993, 0.09205787558227564], [9.070856004062821E-4, -0.1398048252730492, 0.1176197946277384], [-0.38316756148409176, 0.3770035960123967, 0.32599597183626244], [-0.441668926280816, 0.15702093972973982, -0.02507598033095938], [-0.40039087503284915, -0.8588825368109959, 0.8791124997393311], [-0.19218696181306433, -0.37209792898979127, -0.05354478990878987], [-0.25027386459509043, 0.9325554739174633, -0.14344190942932675], [0.0032277643501985444, -1.1454583373733664, 0.5557596231332775], [-0.7201426629429588, 0.35430897249293475, -0.07552978863881833], [0.015256932972819949, -0.3148877727773189, 0.14037766731321505], [-0.09725304895013544, 1.6610048606636891, -0.6578705165658609], [0.37167061145354546, -0.16874980336900677, -0.3424525820799145], [-0.07200994683905584, 0.18475389925417954, -0.1222668085568039], [-0.09668894866462201, 0.05637711841618092, -0.6196685345138296], [0.9578222301881907, -0.08396969564531963, 0.16947794010946898], [0.20916293512724382, -0.10504503767063225, -0.050445066553206505], [0.1494937747531258, -0.13518609349138863, -0.299304823778049], [0.11539167563308962, -0.3962868783339588, -0.4065424992038584], [-0.048592843008612725, 0.29514991921382977, -0.2737789001929199], [-0.12659294866803864, 0.23438084041608986, -0.3911719234205567], [0.5856615662532465, -0.6538056006524756, -0.2603299677705696], [-0.21575473235604659, -0.06789412306034164, 0.010682938406145414], [-0.6569814286956214, 0.12045109469340563, 0.23433404631765622], [-0.18245173245541596, 0.19477966339880612, -0.37272682110390515], [-0.013098233794528808, 0.14714275697248094, -0.08406174117960122], [0.041193204805751955, -0.29475705447533185, 0.594873832994334], [-0.06977874251923565, -0.341064699973624, -0.1304028110339174], [-0.2024107009895256, -0.054342860686471595, -0.07540586141109842], [-0.12793969310537653, -0.46897456826900985, -0.04738802352916152], [0.14892093271295992, 0.0117879990383864, -0.40369371562888623]]
| null |
[]
| null | null | null | -680.76862 | null | 2.29031 | 0.723063 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:52 |
9182950533472829291554621156132120553370875882427200457922226367715125624127394677527927686330606201778202662476530112385322470172796302121819300135332175
|
PO_9182950533472829291554621
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
12554979307087574616158479540564414473116435003244898585766040646849703842161688613116046607651075525213056400822758037342423053023479085258807074063305134
|
CO_1255497930708757461615847
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu26Zn10
|
Cu13Zn5
|
A13B5
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.7222222222222222,
0.2777777777777778
] | 2 | 36 |
[
[
7.98061888063,
0,
0
],
[
-1.5961248344799999,
4.78836921167,
0
],
[
0,
0,
17.95633030312
]
] |
[
[
0.71158960367,
4.16323125449,
3.94015139837
],
[
4.0562475404,
1.24945039824,
4.3442785815
],
[
5.5250894310700005,
3.1252505689900003,
5.707808957399999
],
[
6.3784878871999995,
0.7284703499699999,
5.6363700624
],
[
-0.08051957232,
2.6405403122999997,
6.24482836054
],
[
0.7114784765000001,
0.08677973623,
6.25669780065
],
[
2.53852027847,
2.04224221256,
6.575669820940001
],
[
1.6056288533999998,
4.51160964067,
6.25068105816
],
[
4.64681965594,
1.43388974982,
7.481700221490001
],
[
7.25990097371,
1.13006806704,
8.08721100374
],
[
6.2150780296,
3.34108070021,
8.02157188866
],
[
1.68211080521,
0.7417579844400001,
8.72747813135
],
[
0.86063759749,
3.08738795464,
8.4386797836
],
[
3.97055790879,
0.032502051340000004,
9.584152193109999
],
[
3.17036820001,
2.36588157399,
9.38813974054
],
[
4.79343872733,
4.374161206689999,
10.01954844517
],
[
5.6840489101000005,
2.09974787715,
9.99335947544
],
[
-0.7110022172,
3.81305895828,
10.454098014029999
],
[
0.0054505231,
1.36928252989,
10.50218961979
],
[
1.4919087161000002,
3.2869882272699997,
11.35649826036
],
[
2.28359984226,
0.78593897217,
11.42087793418
],
[
4.00820885234,
2.76655852308,
11.884018936350001
],
[
4.78787178529,
0.43938095487,
11.9342113748
],
[
6.60697064049,
1.97108907314,
12.1206404319
],
[
5.6400690096299995,
4.31777210557,
12.60898084281
],
[
3.13446883233,
1.1467794767000001,
13.82307163391
],
[
-1.2956581338800002,
4.75951848163,
3.0953520684900004
],
[
6.76204066857,
1.99962229698,
3.4918379357400005
],
[
1.51248840963,
1.61514874763,
4.356719532770001
],
[
3.49267932717,
3.84136992778,
4.372578967460001
],
[
3.7921882174,
3.88823913467,
7.51034986427
],
[
0.7850499548100001,
1.65295844428,
13.32284061581
],
[
-0.08003802125,
3.97726787315,
13.57586130659
],
[
2.57045081865,
3.4348826152300003,
13.98712179568
],
[
5.79127075384,
0.65650756974,
14.47285865575
],
[
5.13728206662,
3.07868828476,
14.47655760298
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6812959975365712687439555171593566606268222392892898871077349069851699891600193419274034577526597165622591351399879467554912369133357473169489473255466626
| 1 |
VASP
|
DFT-PBE
| null |
[[1.1360054152689054, -1.0240621047357732, 0.6046517426835208], [0.21840194135315066, 0.5747446573549327, 0.4512205787907631], [-0.5584777946093249, -0.5964365501936735, -0.7917396904299023], [-0.3745219661328271, 0.1309401718346116, 0.11431078338135835], [0.5740468596453232, -0.5965435081329504, -0.7000237717207957], [0.34549882646585944, 0.9063502645737532, 0.1831207337967587], [-0.9123933881428998, 0.1882989378761755, 0.007541048939885559], [0.26164791583964064, -0.3129080224589718, 0.2729150091449139], [0.4441875800624429, 0.048248829251996056, 0.3068006212820867], [-0.4378554643689038, -0.59564876383323, 0.09130505624044186], [0.46222593367732495, 0.805309464754801, 0.35814197479759935], [-0.3697967906327515, -0.9796555337639561, -0.5555328517331759], [0.16921414480731, 0.2763849715210713, 0.3529637707181826], [-4.525143584793244E-5, -0.023186218663446292, -0.2531668711641867], [0.36132654459539765, 0.7459493511186899, 0.607034642157604], [-0.22958573087879477, 0.053845094892144334, -0.006277094061314901], [-1.116006337507567, -1.1105694803346102, -0.5885607434726856], [-0.03148420071206091, 0.2268068813410422, -0.190264804231251], [1.3937771342514813, -0.13737770280484188, -0.8996844195408356], [0.5240157408859529, -0.5045164858023893, -0.0675028009844294], [0.29977687852928087, 0.6223126581857622, -0.21159262869976064], [-0.522618602804148, -0.3001718001512265, -0.37049561678408494], [-0.19466910591349582, -0.7167575470090163, -0.07391410669070236], [-0.5230268941685032, 0.9726595589376933, 2.215214622119175], [0.6319435007084432, 1.273807350284822, -1.0173304394325313], [0.8475645356403937, -0.659081506695655, -0.013427849367012043], [-1.4249209207529587, -0.5416684288544037, -0.48036867412717443], [-0.06766375211420671, 0.5389836817343804, 0.3691025924691753], [0.1796800820097301, 1.2260753129990436, 0.06080713114152112], [-0.33383064088829767, -0.6943334036629182, -0.118367985981815], [0.23769499387108906, 0.39102999846267, 0.20016972647332915], [-0.2612236836285663, -0.3712787751567713, 0.07745708842925071], [0.039162032401214075, 0.011478952300379498, -0.06203920432665347], [-0.48460791091274663, 0.8493653370987967, -0.06216313155437338], [-0.13643616440668777, 0.17263268509727653, -0.2705850744196073], [-0.1470028888980419, -0.8510262704827605, 0.460279607715002]]
| null |
[]
| null | null | null | -101.512493 | null | 2.475237 | 0.899439 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:55:31 |
5857438201376809788780545731472822780101716479642544855111203456103080017861706531846390621221232009535897740981888545389930375210842852868141208996396670
|
PO_5857438201376809788780545
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
125942230957105891529997655132604891162673792470412055587563883799417788718432080412934383468297630017526809354025544823879112320441316828370816571980307
|
CO_1259422309571058915299976
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu46Zn22
|
Cu23Zn11
|
A23B11
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6764705882352942,
0.3235294117647059
] | 2 | 68 |
[
[
15.10092296174,
0,
0
],
[
-4.44144606224,
4.52940586318,
0
],
[
0,
0,
19.85707587765
]
] |
[
[
-4.2153181466,
4.3343194703600005,
3.85148250025
],
[
3.9028391281,
1.0785103519299999,
5.50475845073
],
[
9.33321116794,
3.151249035,
5.524570837610001
],
[
13.12240953529,
1.09957159653,
5.016222244330001
],
[
-0.25610050092000003,
2.8364998471700003,
5.58496051685
],
[
0.23765868247000002,
0.40273015585,
6.29073975706
],
[
9.34392171042,
0.67171082495,
5.90113848258
],
[
11.38029005828,
2.40122001405,
6.656242310960001
],
[
7.378172033209999,
4.509709895239999,
7.0071395796600005
],
[
2.13543028226,
2.38368838004,
6.92120123486
],
[
8.00302952658,
1.9911395896700002,
7.627821866500001
],
[
4.02589923945,
4.10663048257,
8.20566198342
],
[
-1.3955614597100001,
1.72376761865,
7.734731495809999
],
[
-1.74059015548,
4.11857929923,
7.43987936318
],
[
4.20959245146,
1.39634993344,
8.20648749954
],
[
0.48055092547,
3.4318610145600004,
8.63304120393
],
[
0.92976928077,
0.87479837401,
9.08220134976
],
[
11.93811140929,
2.84151115336,
9.250791850190001
],
[
6.57910947144,
0.63400167193,
9.43732145092
],
[
6.25452817495,
3.0950292705200004,
9.109570384200001
],
[
12.37925981534,
0.29467221244999997,
9.71910820342
],
[
8.46716008974,
2.36160053206,
10.24336914909
],
[
3.25639121313,
0.24570217287,
10.13831163928
],
[
2.64427101015,
2.8120677450800002,
10.054839259300001
],
[
4.44637799188,
4.41070087854,
10.6822315105
],
[
10.23478060638,
4.00338804987,
10.84306956788
],
[
-0.95619108838,
1.98005862329,
10.44170998046
],
[
6.69234805767,
3.74486921006,
11.822338065230001
],
[
10.786489963040001,
1.63951205671,
11.2996223164
],
[
-2.43006016055,
3.31267977062,
11.95799788095
],
[
3.23629836244,
3.2034999719800004,
12.65845889231
],
[
7.16215139827,
1.19585005991,
12.12013771375
],
[
9.37013184723,
0.24407230771,
13.520678729030001
],
[
-0.43124221261,
2.4395218453100003,
13.27096010273
],
[
3.6759280305,
0.4220715752,
12.856397549159999
],
[
5.35713923481,
2.2544421895599998,
13.54457107058
],
[
1.46256055968,
4.420501236580001,
13.932637731760002
],
[
11.35230188675,
1.83578909778,
13.797978060570001
],
[
10.77210164041,
4.27354878368,
13.27506122448
],
[
1.78422079913,
1.7161898040099999,
14.29182191228
],
[
-2.20888004986,
3.69448097612,
14.66818846999
],
[
7.22244053388,
3.91229022932,
14.35310060888
],
[
3.44876821971,
3.43781954758,
15.08685214531
],
[
5.71799032288,
2.6922409052000003,
16.074518681649998
],
[
0.35933764185000006,
0.50577150129,
15.851502326770001
],
[
0.0482080247,
3.00841887093,
15.58099233614
],
[
10.77609163499,
1.78877172133,
4.08862788103
],
[
0.84757221736,
4.17921239989,
3.6735996517
],
[
5.392721096290001,
2.3379621954700003,
3.58197794592
],
[
7.1725708934,
3.91880968996,
3.7601994677499997
],
[
7.96962258257,
1.43404850292,
4.04583862881
],
[
-1.91120211205,
3.74289008808,
4.214640800040001
],
[
1.66168986478,
1.7322079918000002,
3.93551051608
],
[
3.2691496706,
3.5117508662500003,
4.6957420695900005
],
[
5.58744764875,
2.71830816422,
6.51288826166
],
[
6.129822323130001,
0.21479823607,
6.619199920960001
],
[
10.271060981500002,
1.15786044308,
8.59117801146
],
[
9.6772714698,
3.75074836653,
8.281217875480001
],
[
4.97507873258,
2.0336801287,
11.02560917403
],
[
0.87976205427,
3.818012055,
11.50204839421
],
[
1.54172014711,
1.1947493717500002,
11.80864825624
],
[
13.11050834456,
0.60945844267,
12.365659966439999
],
[
9.00465046041,
2.59799977327,
12.83980255844
],
[
7.608718576799999,
1.5211192864999998,
15.15013113097
],
[
12.919279652070001,
1.59903001621,
15.85230138404
],
[
9.34648821887,
3.2696206381299997,
15.68445173141
],
[
4.08308739784,
0.81601739285,
15.682747781469999
],
[
10.39861909735,
0.64808836367,
16.07751911524
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13214314359908559819644857865487849751286281757956541046558715786919467947743691201810220509252294244398412323512539114332907081197329496679861073249414491
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.6033584772158215, -0.09862499020970684, 0.34092483189918493], [-0.04176193307902256, -0.133405860867462, -0.10849186010800375], [-0.8812305754695315, 0.45826746148235475, 0.030729838707641392], [0.028682725456384357, -0.0627580850916013, 0.1251279334324618], [0.6915684380884372, -0.08732704365271907, 0.8310565033105508], [0.4311618514094432, 0.35678700282647097, 0.2741758786983131], [0.33140300419922847, -0.4408446302391769, 0.5162695178221659], [0.4793757136428295, 0.2342317163661365, 0.1048810012156835], [0.27146593475605624, -0.43954570834199647, -0.08612479527757741], [0.0013642279466427813, -0.7039467626762943, 0.25038493630126263], [-0.37933095963339375, 0.10196588314952522, -0.21119102220661026], [-0.47402987356243054, -0.6726075722472915, -0.49479256930370286], [0.0873347569656477, -0.23092887577009932, 0.08746176951853905], [-0.41961553617615366, 0.43539748864898203, -0.19563069892526436], [0.23656576485833833, 0.3999255051528221, 0.05588809437650611], [-0.1650067897151761, -0.2807018556567916, 0.0109169088983137], [0.2208866565578917, 0.2387229213740438, -0.35654274791706453], [0.5416365471609654, 0.3436018657062796, 0.2546339432832111], [-0.09086488318264835, 0.21467281166259147, 0.0956018857625478], [-0.28388179746683273, 0.21205491325461623, -0.12774891716560854], [0.10932695478774286, 0.2992287190904866, 0.1633818517915458], [-0.2692496428412314, -0.17869997704693286, -0.1682618077710558], [-0.21629672114449797, -0.5664178789380513, 0.011579739589313529], [0.018456929396475443, -0.6318596827079522, -0.48659794564833186], [0.1757077258514883, 0.5728404975032864, 0.10984117564965118], [0.45533074613999625, 0.26183303534992763, -0.3608406058808943], [0.3667685439769734, 0.33146573914438127, -0.21550790634233058], [-0.05438708368059571, -0.3167657073650081, -0.10232583775286105], [0.11481677670947611, -0.2550149809418852, -0.1538368841528035], [-0.1396690709655054, -0.5116615846786055, -0.0861427930077442], [-0.40219373337469977, -0.41410565964080603, -0.6606884468891184], [-0.1261327209966307, -0.509700860532149, -0.1599967358576033], [0.09167169571498249, 0.0437540246980554, -0.24884895858674247], [0.04970201740774898, -0.2613126438376764, -0.389840605609076], [-0.19203578087966328, 0.5154524208725936, 0.27723086483891046], [0.0578961268422581, 0.17418511787937774, 0.4127779413753587], [-0.05403021440243133, -0.4814038007221959, 0.5125398739107448], [-0.03145489012293213, 0.18679381341336984, 0.06268815105438176], [0.3793767252901036, 0.2741157148574698, 0.8812094924141933], [0.3822476203621377, 0.02034206307623136, -0.013010816248004393], [-0.03289419431541353, 0.6202064095353857, -0.2083288688892285], [0.20528211028242171, -0.06763495574593983, -0.0722099787543382], [0.35301982079213057, -0.1460078715302493, 0.35912773618987764], [-0.4204285193588308, 0.19082273386642154, -0.3532939005115277], [-0.24189000766253713, 0.06817900141783885, -0.32712982883677033], [0.06011498986139252, -0.5070078858783351, 0.07777076315501479], [0.5343325540384196, -0.010225796059908915, 6.720866665141784E-4], [0.06088992070028837, 0.2835876631338211, 0.3514149374821147], [-0.36523256626245326, -0.6957763074014329, 0.3621667814837558], [0.7092586641798073, 0.517048562427957, 0.5194756848961644], [-0.4102479747347698, 0.27882289262737864, -0.007989963752331524], [-0.4882815047502197, 0.05234511263795776, -0.050347878810305835], [-0.0066838427630843845, -0.13917181939204004, 0.374404723776312], [0.25624705412701754, -0.06335715239572451, 0.3339509685699842], [0.06780773395554103, 0.44354377554333363, 0.03074218000832719], [0.009725973382134025, 0.11201170190776621, 0.29328072638079306], [-0.27307081806607214, -0.14621098877070307, 0.3327327793481234], [0.25086264748197545, 0.18235865847941055, -0.24291279295687276], [-0.27332072940495955, -0.5307864869746999, -0.1650448420589573], [0.12726812065972426, -0.09287188720667652, -0.5758435473368309], [-0.40629978695703767, 0.535996572747555, -0.5417615028304091], [-0.5175237025043603, 0.6760837052737918, 0.07963378533770865], [-0.028825164635132964, 0.21305970081878506, 0.03422911167292753], [0.19052808531254808, -0.7314015287144415, -0.4351624897150899], [0.5023284760349693, -0.6133523596670097, -0.1218641736219297], [0.2886378262186228, 0.0865320582002088, -0.10061296806184443], [-0.36256273154742524, 0.7309526139019956, -0.4536497581424179], [-0.48725871945588406, 0.35424675176864384, -0.27632994988884707]]
| null |
[]
| null | null | null | -184.794523 | null | 1.084688 | 0.555559 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:40:35 |
293996289202901910156942571030673658244934427806626772606109978799601656162695102950327829818780486316778203942776309904245091262527584213900504654944017
|
PO_2939962892029019101569425
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
12603046870955346003336141288893156855791363708878342210536119519804849783432998843990458191795500984209166725957420171959117103719760619276755335165221043
|
CO_1260304687095534600333614
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu22Zn6
|
Cu11Zn3
|
A11B3
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.7857142857142857,
0.21428571428571427
] | 2 | 28 |
[
[
5.21670095078,
0,
0
],
[
2.60835047539,
4.5177957198,
0
],
[
0,
0,
20.775584271859998
]
] |
[
[
7.81433030015,
4.502989347340001,
4.01996187351
],
[
3.93655828654,
2.2401808694099996,
3.9973924744600002
],
[
5.19568204034,
4.5077307732600005,
3.9813213689699998
],
[
1.3009816545,
2.23531244101,
3.97532050179
],
[
5.241429391990001,
3.00312180916,
6.14767146334
],
[
2.62824223882,
3.0313322350300003,
6.13482833755
],
[
3.9341505311900002,
0.74281104667,
6.13490242233
],
[
2.61633046455,
1.51479032958,
8.270909507519999
],
[
6.54071238832,
3.75266927904,
8.2473293804
],
[
7.80052936399,
4.5014123998799995,
10.399867955069999
],
[
5.20342919162,
4.51523979489,
10.3667891008
],
[
1.3271177065300002,
2.2597022089400003,
10.38862823559
],
[
5.23939206054,
3.01613956336,
12.50110811136
],
[
1.31580919404,
0.7545323172199999,
12.511268309760002
],
[
2.60124892005,
3.0204893983,
12.52101045833
],
[
3.9358491893600003,
0.77373085878,
12.50262155758
],
[
2.6058580517200003,
1.51464216002,
14.63830055303
],
[
5.20234967054,
1.49191929964,
14.66336237575
],
[
5.19750770099,
0.00026988027,
16.76995780328
],
[
3.91927007395,
2.26007792461,
16.75740043307
],
[
2.5994497182500003,
0.01618752443,
16.76213127545
],
[
1.31741789212,
2.2659782481599997,
16.78192249525
],
[
1.32844064903,
0.75789259117,
6.121381949980001
],
[
5.20000012466,
1.51673240917,
8.27175089895
],
[
3.90982955627,
3.7799906875500002,
8.23731205979
],
[
3.89065218179,
2.26349111626,
10.40881104637
],
[
6.527477671550001,
3.7401013252900004,
14.63610976025
],
[
3.9114805885100004,
3.7747888776400003,
14.66573838048
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5475610349210800648022519521914579663544788068652413616297623220456790982941397773466645716377054834519734035320843748319349761358860634841888716341913708
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.019382012727048516, -0.05834195632953262, 0.07248508691545914], [-0.1238907180387104, 0.022262163774597034, 0.24942899971897506], [0.134196732553077, -0.043833728931651196, 0.21837571608919332], [0.05848079596224787, 0.11437814631426832, 0.24034785929767408], [0.005314986828684428, 0.05403792771535996, -0.32537582147680105], [-0.03007112178353683, -0.19891708445372047, -0.2567916140197784], [-0.12875576161322502, 0.05547671768697944, -0.1864199748467625], [-0.029111071434353993, -0.05976583389615677, -0.1270428919222084], [-0.108193097787235, 0.07302707570391051, 0.027297928675265242], [0.06432285917438833, 0.11012811089059604, 0.07101595791298707], [0.06794297404222292, -0.02666389435253228, 0.20558292948663806], [-0.18809787751916934, -0.022291988584587717, 0.1134870015605812], [-0.038423097022651814, 0.007997162844398243, 0.031460032331551216], [0.004007837397713471, 0.0358519927131102, -0.004391960381558988], [0.059737037527889905, -0.025015816490116107, -8.618341645583496E-4], [-0.10162495471808, -0.07492609334693795, 0.10948687747579636], [0.028437956326116, -0.09098418242261107, -0.0033357507311992923], [0.06211890856024926, 0.07260901414317905, -0.0871609503143227], [0.05110378347731106, 0.03855010957554317, -0.023824880973936428], [-0.018075891737801376, -0.006838109021656881, -0.024187920902443705], [0.03706503972635193, -0.016794967570787744, -0.04994987186318879], [-0.07047808289143095, -0.045174816939508096, -0.1444271566007431], [0.1343936791431879, 0.11668802642596052, -0.4622896970642016], [0.10369880745415626, -0.046929852741201206, 0.006329030368367641], [0.05529416928100199, -0.021351992849019303, 0.11713899812185412], [0.047745921249049715, -0.04666605743904224, 0.34955191529942087], [-0.11969981801415756, 0.12127487651418276, 0.029842807720849535], [0.061944073467200426, -0.03778392049129977, -0.14576875882946191]]
| null |
[]
| null | null | null | -85.812632 | null | 0.495368 | 0.177294 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:48:22 |
4727344106095868926569677548707404628077690222214703717069938463873049401015150131395894721367863872788504322013979467131012607016895244304827998352210283
|
PO_4727344106095868926569677
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12616966372766814678964956751997531692308500591628075742121055607186227546644985007163635476719172321875629335649672564819805157768548862927606427991784766
|
CO_1261696637276681467896495
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu36
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 36 |
[
[
8.11420961428,
0,
0
],
[
0,
3.62878365157,
0
],
[
0,
0,
21.79148240115
]
] |
[
[
0.024839568380000003,
0.0012806083399999999,
3.97608780844
],
[
2.45684180852,
0.00522826876,
4.80641943914
],
[
4.06303158954,
1.81501890053,
3.97534166887
],
[
6.50446905559,
1.7962701594200001,
4.7913802288
],
[
4.87202151183,
0.00120123179,
5.604391896289999
],
[
7.2951282866,
3.6247407392900004,
6.421478226680001
],
[
0.81290054032,
1.81372241688,
5.63499949397
],
[
3.2587301754699998,
1.82414191201,
6.42567989206
],
[
1.61718078731,
3.6235395075000003,
7.22838848336
],
[
4.0606397095,
3.61505150842,
8.04481863427
],
[
5.69075887446,
1.80001144081,
7.26657918745
],
[
0.01860057155,
1.82218924888,
8.034822480739999
],
[
6.49102795979,
3.61870812149,
8.88051082798
],
[
0.8248493569800001,
3.6105111697599996,
9.68788146865
],
[
2.44951799884,
1.82534843557,
8.86126995226
],
[
4.87361962637,
1.8265602509,
9.665809495980001
],
[
3.22930793427,
3.62751891854,
10.487732504150001
],
[
5.70197742686,
0.02234185294,
11.310592155610001
],
[
7.29311212223,
1.82596228089,
10.51179947411
],
[
1.61701145067,
1.83488949688,
11.284921779340001
],
[
8.10600737078,
3.60621954429,
12.127260436170001
],
[
2.41538079057,
3.6052776092300003,
12.94768058166
],
[
4.04869089284,
1.8120978434900001,
12.10913083215
],
[
6.50905172841,
1.83421215032,
12.91972945252
],
[
4.88935205858,
0.01823014765,
13.75961801984
],
[
7.31390877833,
0.00720209897,
14.557008382289998
],
[
0.83254888233,
1.81244180854,
13.711849212050002
],
[
3.25557098878,
1.81586029196,
14.5638506409
],
[
1.6004323352599998,
0.013800936159999999,
15.36719953637
],
[
4.06870965875,
3.61540076524,
16.15844086208
],
[
5.655018259879999,
1.79688929651,
15.349440356250001
],
[
8.09756170586,
1.8163206759500001,
16.18507963226
],
[
6.51175053111,
3.61146898013,
16.975897616370002
],
[
0.79017767994,
0.0083609966,
17.80291130728
],
[
2.43116084871,
1.80947841734,
16.96153046082
],
[
4.8443190958799995,
1.80248798917,
17.81472782969
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13171906731965047720712523582929130924922996105959508887366538107536659803397412997584795890019040656017212954506764319034373919409994452943673023996880613
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.04821077690821484, -0.028375735601825085, 0.6476714599907712], [-0.05188282808310217, -0.007658805517262565, -0.09912789821265318], [-0.017307131549248435, 0.005936165629869683, 0.6039457174401207], [0.003245762080365336, 0.07761495423385657, -0.029787786088625347], [0.06905420532480681, -0.034168947832084254, -0.3612267857481874], [-0.021860043060584724, -0.010818178492827303, -0.17947902165272395], [0.0350487797268094, -0.005255851429564971, -0.5708725742647632], [-0.04270501413976242, -0.08553087018207331, -0.2020080660546514], [0.09868618249227393, 0.07867579187197345, 0.10525483978229086], [-0.0016249379236303013, 0.1241637693163837, 0.048517766762774105], [0.003154744987807563, 0.04658121099682736, -0.16659881750364428], [-0.09730704214063582, -0.10670905637976759, 0.24492905295641532], [0.12960371181451186, 0.09296701806612956, -0.06598584944179985], [-0.13837580549780595, 0.2004216946956642, -0.1075858029493213], [-0.04835475874954917, -0.1329420336500207, -0.050723774260360815], [-0.04868283165944668, -0.09027969984179667, 0.15790180006618879], [0.19042009893154735, 0.07821916374659885, 0.07045391451092126], [-0.24849568885461146, -0.07451214555310176, -0.031219891189040023], [0.11844203378592981, -0.1166438034318364, -0.17915609095144552], [0.025694073806973184, -0.23674779904345392, 0.07209016529351354], [0.10397083029010577, 0.23790479598274764, -0.0856419418882455], [0.1894050269501403, 0.18017270559543827, -0.11579276790537811], [0.05382504027852991, 0.03192180266554489, 0.05250195000083979], [-0.14298013909533308, -0.1021000947944833, 0.1360628400609423], [-0.11906115570366743, -0.12344488855143587, -0.2837558133556652], [-0.04797114998656556, -0.03785796829541457, -0.07579718348701064], [-0.12023872147743749, -0.04100808529546496, 0.17370792091952683], [-0.10963702996747358, -0.021795765452846186, -0.15960901332772442], [0.1316138011637115, -0.09378308657397808, 0.1908057645779786], [-0.0801006978803214, 0.03360176222139938, 0.5542637546459862], [0.25430278504814213, 0.11739508011108446, 0.330558653543975], [0.06016281240154999, 1.0284417238166463E-6, 0.3144907942719256], [-0.2521199174893413, 0.04317809733271808, 0.12539995626841133], [0.1216919096331904, -0.030449074117039447, -0.5710695208548741], [-0.06461082285705698, 0.0360931622973452, 0.17781705982703624], [0.11320212320308398, -0.004767855831613973, -0.6709353260043657]]
| null |
[]
| null | null | null | -128.058638 | null | 0.680435 | 0.286374 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:53 |
1643244570673546665918040996682864146172972711650401841016661400424855817636809700389787221836077668892819856756433917406655195686023243697714032200210862
|
PO_1643244570673546665918040
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
1262245849646656673450039239007189670586666755530082895527137077629321720982598261488768350023058080270712305310113367153946467384459032196286921030905129
|
CO_1262245849646656673450039
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu64Zn32
|
Cu2Zn
|
A2B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6666666666666666,
0.3333333333333333
] | 2 | 96 |
[
[
7.25757259491,
0,
0
],
[
0,
7.25757259491,
0
],
[
0,
0,
27.95564301981
]
] |
[
[
0,
0,
3.99866249926
],
[
1.8143891799,
0,
5.81305167916
],
[
1.8143891799,
1.8143891799,
3.99866249926
],
[
1.8143891799,
3.62878894334,
5.81305167916
],
[
3.62878894334,
0,
3.99866249926
],
[
5.44317812324,
0,
5.81305167916
],
[
5.44317812324,
1.8143891799,
3.99866249926
],
[
3.62878894334,
3.62878894334,
3.99866249926
],
[
3.62878894334,
5.44317812324,
5.81305167916
],
[
5.44317812324,
5.44317812324,
3.99866249926
],
[
1.8143891799,
0,
9.441840622500001
],
[
0,
1.8143891799,
9.441840622500001
],
[
1.8143891799,
1.8143891799,
7.6274514426
],
[
1.8143891799,
3.62878894334,
9.441840622500001
],
[
0,
5.44317812324,
9.441840622500001
],
[
3.62878894334,
0,
7.6274514426
],
[
5.44317812324,
0,
9.441840622500001
],
[
3.62878894334,
1.8143891799,
9.441840622500001
],
[
5.44317812324,
1.8143891799,
7.6274514426
],
[
3.62878894334,
5.44317812324,
9.441840622500001
],
[
5.44317812324,
5.44317812324,
7.6274514426
],
[
0,
0,
11.2562298024
],
[
1.8143891799,
0,
13.07062956584
],
[
0,
1.8143891799,
13.07062956584
],
[
1.8143891799,
1.8143891799,
11.2562298024
],
[
0,
3.62878894334,
11.2562298024
],
[
1.8143891799,
3.62878894334,
13.07062956584
],
[
3.62878894334,
0,
11.2562298024
],
[
5.44317812324,
0,
13.07062956584
],
[
5.44317812324,
1.8143891799,
11.2562298024
],
[
3.62878894334,
3.62878894334,
11.2562298024
],
[
5.44317812324,
3.62878894334,
13.07062956584
],
[
3.62878894334,
5.44317812324,
13.07062956584
],
[
0,
0,
14.885018745740002
],
[
1.8143891799,
0,
16.69940792564
],
[
0,
1.8143891799,
16.69940792564
],
[
1.8143891799,
3.62878894334,
16.69940792564
],
[
1.8143891799,
5.44317812324,
14.885018745740002
],
[
3.62878894334,
0,
14.885018745740002
],
[
5.44317812324,
0,
16.69940792564
],
[
5.44317812324,
3.62878894334,
16.69940792564
],
[
3.62878894334,
5.44317812324,
16.69940792564
],
[
0,
0,
18.51380239731
],
[
1.8143891799,
0,
20.32820216075
],
[
1.8143891799,
1.8143891799,
18.51380239731
],
[
0,
5.44317812324,
20.32820216075
],
[
1.8143891799,
5.44317812324,
18.51380239731
],
[
3.62878894334,
0,
18.51380239731
],
[
3.62878894334,
1.8143891799,
20.32820216075
],
[
5.44317812324,
1.8143891799,
18.51380239731
],
[
5.44317812324,
3.62878894334,
20.32820216075
],
[
5.44317812324,
5.44317812324,
18.51380239731
],
[
0,
1.8143891799,
23.95698052055
],
[
1.8143891799,
1.8143891799,
22.14259134065
],
[
0,
3.62878894334,
22.14259134065
],
[
1.8143891799,
3.62878894334,
23.95698052055
],
[
0,
5.44317812324,
23.95698052055
],
[
1.8143891799,
5.44317812324,
22.14259134065
],
[
3.62878894334,
0,
22.14259134065
],
[
5.44317812324,
0,
23.95698052055
],
[
3.62878894334,
1.8143891799,
23.95698052055
],
[
5.44317812324,
1.8143891799,
22.14259134065
],
[
5.44317812324,
3.62878894334,
23.95698052055
],
[
5.44317812324,
5.44317812324,
22.14259134065
],
[
0,
1.8143891799,
5.81305167916
],
[
0,
3.62878894334,
3.99866249926
],
[
0,
5.44317812324,
5.81305167916
],
[
1.8143891799,
5.44317812324,
3.99866249926
],
[
3.62878894334,
1.8143891799,
5.81305167916
],
[
5.44317812324,
3.62878894334,
5.81305167916
],
[
0,
0,
7.6274514426
],
[
0,
3.62878894334,
7.6274514426
],
[
1.8143891799,
5.44317812324,
7.6274514426
],
[
3.62878894334,
3.62878894334,
7.6274514426
],
[
5.44317812324,
3.62878894334,
9.441840622500001
],
[
0,
5.44317812324,
13.07062956584
],
[
1.8143891799,
5.44317812324,
11.2562298024
],
[
3.62878894334,
1.8143891799,
13.07062956584
],
[
5.44317812324,
5.44317812324,
11.2562298024
],
[
1.8143891799,
1.8143891799,
14.885018745740002
],
[
0,
3.62878894334,
14.885018745740002
],
[
0,
5.44317812324,
16.69940792564
],
[
3.62878894334,
1.8143891799,
16.69940792564
],
[
5.44317812324,
1.8143891799,
14.885018745740002
],
[
3.62878894334,
3.62878894334,
14.885018745740002
],
[
5.44317812324,
5.44317812324,
14.885018745740002
],
[
0,
1.8143891799,
20.32820216075
],
[
0,
3.62878894334,
18.51380239731
],
[
1.8143891799,
3.62878894334,
20.32820216075
],
[
5.44317812324,
0,
20.32820216075
],
[
3.62878894334,
3.62878894334,
18.51380239731
],
[
3.62878894334,
5.44317812324,
20.32820216075
],
[
0,
0,
22.14259134065
],
[
1.8143891799,
0,
23.95698052055
],
[
3.62878894334,
3.62878894334,
22.14259134065
],
[
3.62878894334,
5.44317812324,
23.95698052055
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6397703465310442964462519267120336044965172636619140845942812887378059841713327014528064638913112585301076251662720879325611932512608826259105024964636298
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.06026308546962212, 0.03673799525817824, -0.062389902954474934], [0.11694307997346705, 0.08181408179219994, -0.24138967076390036], [0.043977196552123614, -0.06254571187563315, -0.012994875401285235], [0.17339167508945322, -0.08868818627419041, -0.17912575192059293], [0.05945473027470223, -0.01290180142527983, 0.05035096413547727], [-0.14067900073829334, -0.09487991967242852, -0.2936108561741382], [-0.045908095888589365, -0.10588270345468091, -0.07242286619116824], [-0.0019129016062989623, 0.002884779035305693, -0.06304604877426996], [0.12188988466502511, 0.15262075181439033, -0.22719871763781632], [-0.10259271838019146, 0.1152667199636459, -0.00517974674200254], [0.07988883888521518, 0.1716181273367314, 0.09832211412204284], [0.06664919435366158, -0.0797479423690523, 0.17299983879267908], [0.07715472656244862, -0.08745971263509142, 0.11531197139949384], [0.001568887849682294, -0.1730378911364603, 0.12721207058577624], [-0.003484874781152706, 0.060718170932410984, 0.024347843590497194], [0.0792049251388771, 0.001420792241452697, 0.07586094687388728], [-0.09489586051914768, 0.10439711938462776, 0.020808975618844112], [-0.059996204842291706, -0.14330615512178294, 0.08707970341814117], [-0.07488804100315674, -0.21526108032861463, 0.04989073646406934], [0.018677015925372204, 0.1528850613374112, -0.0045811936587412515], [-0.15602592236194723, 0.24123386184274212, -0.00542503009313281], [6.119228256709046E-4, 0.2116106264299274, -0.016804737767164], [-0.00506301860634935, 0.006735779070137125, 0.028918238611138368], [0.013067894763676216, -0.06597299392025215, -0.2598476286020996], [-0.07163970781848186, -0.01165018784739497, -0.15868495843887517], [0.07032998728320136, -0.21629569270277416, 0.0476029678494392], [-0.004579136775293618, -0.026418096780540103, -0.13256870930427525], [-0.0053638378105657185, 0.0876869982560549, -0.06941107460297119], [0.00663293489775546, 0.07420207037337104, -0.06721586574348455], [0.08105869134605662, -0.08948317172670067, -0.06120873763467152], [-0.07701794381318101, -0.08481301785884927, 0.023405790971481148], [0.014721114834711474, -0.0829669649645984, -0.18402113452596017], [-0.07995414493467753, 0.08668169647102414, -0.023927210925456185], [0.06712382020920296, 0.06321317055439017, -0.02346595481232442], [0.02129491433334748, -0.07255913471957394, 0.026459748670354676], [0.006509007670035555, -0.167323868918935, 0.12508268199661388], [0.01710298586707083, 0.0780119327392498, 0.005527874265514474], [0.14493109304541327, 0.1590711383061683, 0.06862071713821809], [-0.07632117454529523, -0.19344783136646354, -0.0259609544343036], [-0.01231507542184243, -0.006018955188636922, 0.1087978215208392], [-0.00856486267594503, 0.005108784263059191, 0.09993008275723017], [-0.08422474919282616, 0.1677799828234477, 0.04030103161034101], [0.07552104688416587, 0.010010851739631236, -0.12732108540850082], [0.07220895031261437, 0.013220104138801082, -0.03233009402990009], [-0.00826815723862393, -0.21263701127029644, -0.004529771572550419], [-0.004926750077943644, -0.01753904515796909, 0.03753606603585996], [0.01058883598841619, 0.2064689320317061, -0.010150205593208391], [-0.07565680119170969, -0.009405099564303231, -0.09142075593437124], [-0.013797059945862219, -0.13811098175392317, 0.06302496571893172], [0.01198700251194492, -0.0744401546324346, -0.013908131652034415], [0.07906917083133332, 0.0014418752967909382, 0.11560507729078158], [-0.011796740793038841, 0.07005385068035659, -0.01054924098204925], [-0.06053099453867635, 0.11170882582010222, -0.038156730616183306], [0.06647178815630321, 0.04350874134692513, 0.22412779065049981], [-0.072098907048166, 0.062102967713530105, 0.411755670301885], [-0.11142189057915737, -0.05703172157339022, -0.012541846821944001], [-0.061781065453975485, -0.11741770582900843, -0.053915028929363874], [-0.194617683827305, -0.06686876666169644, 0.08458110425012863], [0.04913894556395936, 0.19730294516819025, 0.15384665434917977], [-0.022848889778034433, 0.06336075194175786, -0.015127863536480959], [0.05922178822425776, -0.017108128075689913, -0.0381011947630972], [-0.053781845726129617, 0.05431714964337618, 0.34532193448936294], [0.10841369853699367, -0.05286910369624234, -0.056549896625782116], [0.18775386376255268, -0.07678500176273653, 0.22150269315045787], [0.1893937140911783, -0.42892396221841816, -0.36317979658171523], [-0.019205120750552054, -0.1833737304608176, -0.9186704822042147], [-0.25057159847413535, 0.43685993278024926, -0.30818284695889625], [0.378981803668158, 0.21633785881345063, -0.4836108366615064], [-0.18456106643096393, -0.40948795630086926, -0.4007528865196326], [-0.43403583180664873, 0.2100900753412645, -0.39737856922379017], [-0.19259062518966238, 0.19624262175093526, 0.3909379529283884], [0.21412002423604007, -0.20177975199196407, 0.3524696044698887], [0.40929975146541087, 0.2225378197454793, 0.11828982441080493], [-0.20279688085681877, -0.0012089332463464679, 0.18934691999274467], [-0.009999024659807345, -0.22700794169804836, 0.2240450010917326], [0.20237367708746823, 0.20288686950765272, -0.04015704976900668], [0.17896480079081561, 0.014683062490930258, -0.20941490334957888], [-0.014526739348910129, -0.20658566016735927, -0.6548443267935304], [-0.17932269851070382, 0.20662371251114048, -0.07978393782938588], [-0.3773707497077992, -0.41180657816721394, 0.061165028861409315], [0.19686688587729198, -0.1879950333467877, -0.014803904393478716], [0.20481365507722318, 0.4219269589504316, 0.21713798647457996], [-0.01241380582732883, -0.42308961231920633, 0.3955597700352204], [0.38157861902079504, -0.41474894993905326, 0.06065595020812008], [-0.20144807953603322, 0.5749446892702151, -0.03850485813969524], [-0.39050960695041875, 0.4158529821295705, 0.09636498952161976], [-0.002511968910422159, 0.0092981416250263, 0.008692903670560203], [-0.19220701642667876, -0.007928771469764435, -0.17962968836526308], [-0.2097316634005144, -0.006446786945744648, 0.17978909683245467], [-0.18834110398685197, 0.011535002374327506, -0.23285206179363646], [0.18798577737127334, 0.013968809713739599, -0.1834606337864801], [-0.005165862778731015, 0.3984085536101925, 0.02778592427321624], [-0.045655099224530475, -0.18848405738646248, 0.393828902614037], [0.010639743853745115, 0.209005069322638, 0.4896097372365289], [0.2049350112006336, -0.4428038117230476, 0.4232778171546647], [0.20766963774426206, 0.0061480246249759115, 0.5172187695332486]]
| null |
[]
| null | null | null | -268.685105 | null | 0.93699 | 0.266035 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:54:05 |
12428964189894430991077454563563123610705884498510747308774553132934797050248468522054300284923278812358109515084542433435538344039821876819418130025456414
|
PO_1242896418989443099107745
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
12627218670025485379688322251709326006617002371703944411448992215438686842399068580837221299783556404157770320941378250587055486005496402492613344663000801
|
CO_1262721867002548537968832
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu28
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 28 |
[
[
7.71902552245,
0,
0
],
[
0,
4.4565805244400005,
0
],
[
0,
0,
20.60244284923
]
] |
[
[
0,
0,
3.99866249926
],
[
3.85951011534,
2.2282902622200003,
3.99866249926
],
[
5.14601877889,
4.4565805244400005,
3.99866249926
],
[
1.28649808001,
2.2282902622200003,
3.99866249926
],
[
5.14601877889,
2.97105897473,
6.09952164811
],
[
1.28649808001,
0.74275812897,
6.09952164811
],
[
2.57301203533,
2.97105897473,
6.09952164811
],
[
3.85951011534,
0.74275812897,
6.09952164811
],
[
2.57301203533,
1.48552154971,
8.200370213420001
],
[
6.43252215067,
3.7138223954700003,
8.200370213420001
],
[
5.14601877889,
1.48552154971,
8.200370213420001
],
[
3.85951011534,
3.7138223954700003,
8.200370213420001
],
[
2.57301203533,
4.4565805244400005,
10.301250529350002
],
[
3.85951011534,
2.2282902622200003,
10.301250529350002
],
[
5.14601877889,
4.4565805244400005,
10.301250529350002
],
[
1.28649808001,
2.2282902622200003,
10.301250529350002
],
[
5.14601877889,
2.97105897473,
12.402051468729999
],
[
1.28649808001,
0.74275812897,
12.402051468729999
],
[
2.57301203533,
2.97105897473,
12.402051468729999
],
[
3.85951011534,
0.74275812897,
12.402051468729999
],
[
2.57301203533,
1.48552154971,
14.502947659970001
],
[
6.43252215067,
3.7138223954700003,
14.502947659970001
],
[
5.14601877889,
1.48552154971,
14.502947659970001
],
[
3.85951011534,
3.7138223954700003,
14.502947659970001
],
[
2.57301203533,
4.4565805244400005,
16.60373801581
],
[
3.85951011534,
2.2282902622200003,
16.60373801581
],
[
5.14601877889,
4.4565805244400005,
16.60373801581
],
[
1.28649808001,
2.2282902622200003,
16.60373801581
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12416856435727240102610655773368221732484357828233092470322433729889822618298558324669508790627656225080886612999848317713752844787369123660114094776508302
| 1 |
VASP
|
DFT-PBE
| null |
[[0.07290777646394778, -0.030000159304593484, 0.4813508359734194], [0.0697638301142403, 0.019255000174157162, 0.5294824228689003], [0.03546992661271232, -0.004856816040724112, 0.5371304297480628], [-0.07413007945270386, -0.0016701893594782337, 0.6071657684773907], [-0.04828122516629628, 0.11184509434850792, -0.14908702605135632], [0.20564463599006705, -0.03888486735664549, -0.31669474488606475], [-0.1462747521575797, -0.02435812800773536, -0.1848937673286186], [-0.06271283365575336, 0.01510009560993791, -0.25569683780477565], [-0.1316760218880024, -0.03937080607114886, -0.029436059019080054], [-0.2721549907110134, 0.012791758160831447, 0.03546478440409324], [0.17290573637494985, 0.0028930065690962264, 0.028932122574409896], [0.12158803701908491, 0.025476044161524058, -0.06573696654463622], [-0.2196988063668834, 0.01170520947961916, -0.011942779517820806], [0.05847205420759543, 0.014487144342543189, -0.003817061457945483], [-0.08092705080540809, -9.281686557445234E-4, -0.060326848856498756], [0.2557816842469905, 0.021161731130113225, 0.04373499852616479], [-0.052639761191831225, 0.03973076067448468, 0.07063492025431299], [0.26208191824709126, -0.042266897965416536, -0.09457395825959307], [-0.18158578452396235, -0.014523139802876773, 0.02687318224332897], [0.07148287045559981, -0.023926182483732367, 0.059732923760994636], [-0.20149075986757162, 0.008408025313062993, 0.14856406343479556], [-0.23686092763307376, 0.0025947584691893987, -0.02736117784127997], [0.20136066198950883, -0.009916749321902013, 0.061792892533799375], [0.21194692687361547, 0.0036010886959439875, 0.08266871686469157], [0.10337381986943021, 0.017259823229952866, -0.2688120408877474], [-0.30090456487944583, -0.0024600326033694182, -0.26228195016237354], [-0.34528182526213413, -0.028153077968618784, -0.5523534241439968], [0.5118364197716543, -0.04499381119611637, -0.4305149615651625]]
| null |
[]
| null | null | null | -86.603281 | null | 0.670331 | 0.293368 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:06:06 |
3327027902788262040339216844634179190064262685195090291230195236691009676833620694837641290769961671385044694676624534457374975527795237489691689515202451
|
PO_3327027902788262040339216
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12633306483526625840779229960875092718478855352159977531282420636301604536684267932741160052992037298550096327734954555107779550025431059542910596601152068
|
CO_1263330648352662584077922
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
7.33754711492,
0,
0
],
[
0,
7.33754711492,
0
],
[
0,
0,
7.33754711492
]
] |
[
[
7.316570538640001,
0.02359071066,
7.31659170572
],
[
1.83252936746,
1.81970740875,
0.0025082989800000004
],
[
1.83759888312,
7.31406753143,
1.8457587924599999
],
[
0.02075961371,
1.8500504179300001,
1.8151776536300002
],
[
0.01212873684,
0.006111994349999999,
3.6501412352900005
],
[
1.84537778502,
1.85247934036,
3.6639686303
],
[
1.81871784776,
7.3213119645599996,
5.48515773465
],
[
0.00784769491,
1.82567123354,
5.519030354420001
],
[
7.32501091179,
3.6482309063200002,
7.33086890118
],
[
1.83294212552,
5.52801048811,
0.00617020382
],
[
1.8371120402799999,
3.6883319393800003,
1.82653908382
],
[
7.332382347399999,
5.47923095225,
1.8391705388100001
],
[
7.32440765001,
3.6465904576200003,
3.6739012825899997
],
[
1.84745215886,
5.518882184860001,
3.68855948549
],
[
1.8426578152400002,
3.64414036811,
5.50035040632
],
[
7.33374762406,
5.48795178921,
5.51368037495
],
[
3.65990984271,
0.01346226288,
7.33622946419
],
[
5.48800999868,
1.8417000048699999,
7.32329108654
],
[
5.48949169428,
7.327778507500001,
1.84028181051
],
[
3.6926394401600002,
1.85154798884,
1.81017163921
],
[
3.65913195252,
0.01019194902,
3.64825736517
],
[
5.50060970305,
1.83261932755,
3.6599998028000003
],
[
5.49706950892,
0.02128879071,
5.492439210170001
],
[
3.64905113067,
1.8500980438599999,
5.51173829536
],
[
3.66139153831,
3.650792123,
7.3153216809199995
],
[
5.519527780800001,
5.50459969763,
0.015568387340000002
],
[
5.52387232397,
3.66660922353,
1.81067964913
],
[
3.68201885777,
5.51278077405,
1.81480193796
],
[
3.64578081681,
3.6751607238500004,
3.6623599322200002
],
[
5.5019591044,
5.51522028002,
3.64654812346
],
[
5.48551228324,
3.6536020528699997,
5.49187828255
],
[
3.6694985299500003,
5.495317933050001,
5.524570837610001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6228577779828090281293329554079992438060876102231731067450864012471300901031485226339061476295638771020704448393465177319804186291324983384813652775932670
| 1 |
VASP
|
DFT-PBE
| null |
[[0.0689487900481156, -0.14616676577657894, 0.15721891476157454], [0.007690172989838973, 0.016232924168721945, 0.023035037730045244], [-0.04714788238665034, 0.14180977241362974, -0.08044882540383334], [-0.09153491296571488, -0.1263070418688176, 0.08456979139116665], [-0.07571285126565769, -0.004021207140123087, 0.05617605805917476], [-0.05155475517320467, -0.10394974723476752, -0.06534615868958589], [0.08523107941958075, 0.09972079486643348, 0.07140985109320884], [-0.04165908890664089, 0.04088878605550223, -0.15836305617932056], [0.11919279624431596, 0.11409378217763302, -0.048977994434182055], [-0.05843811563070948, -0.131997924147557, -0.06300799643048875], [0.010791953228869978, -0.034540215294382066, -9.271402140207066E-4], [0.06929280380473227, 0.1316940196181692, -0.022828835164420008], [0.07250616997079738, 0.11026077987296838, 0.008870824088780482], [-0.08386119504345697, -0.1539171026072612, -0.08588979634368532], [-0.12158495169391348, 0.17945691015566187, 0.043386871002652865], [-0.04107596244923686, 0.02946074162045165, -0.08500482224034109], [0.052715865879393656, -0.06152704034819278, -0.04271118479010532], [0.06526491179340438, -0.06924909503147007, 0.04372008612116945], [0.13292095059468245, 0.12162917468803758, -0.07895912756688493], [-0.14557901133141773, -0.04380596100510814, 0.1137466830958449], [0.04997095491852703, -0.006416962135753965, 0.12974666521412237], [-0.004609990027008117, 0.012062078757783536, -0.005968047323307998], [-0.0247561349548524, -0.1275427145999833, -0.019625239194731154], [0.059968951136610556, -0.17003792662808714, -0.12936099956769112], [0.008472817141663442, 0.16317204967988722, 0.13657706092285063], [-0.07981684796454801, 0.008121090072118147, -0.15108477409987017], [-0.14509512950036202, -0.004578108333569801, 0.1270166666582511], [-0.06442570334677, -0.11209089192050009, 0.0429940062641549], [0.1699057718665767, 0.028449783405939885, -0.0446929919919], [-0.0189670364914885, -0.08508401225307498, 0.1555240428007247], [0.07188807649478357, 0.10545795702274464, -0.015103180935109359], [0.05105390405370596, 0.07872104330782138, -0.09569701662200085]]
| null |
[]
| null | null | null | -119.187004 | null | 0.225469 | 0.147902 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:33:37 |
13303709426673173697990533680620141364860286065546211183792182193855971054173711595455851302433066112704413184209671579851597294081238197314228325007927921
|
PO_1330370942667317369799053
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
12645993768674106212277713860560444620367513351502729053977430835053848374943674573689299652027756954573715202730222019590355455497046052412214914803097075
|
CO_1264599376867410621227771
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu26Zn10
|
Cu13Zn5
|
A13B5
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.7222222222222222,
0.2777777777777778
] | 2 | 36 |
[
[
8.33800385935,
0,
0
],
[
3.33520154374,
4.0847701807000005,
0
],
[
0,
0,
21.09011649712
]
] |
[
[
5.37651769655,
3.3394296679699997,
5.10382749668
],
[
7.934342351980001,
3.0607174338400003,
5.606032344990001
],
[
8.77096060544,
0.75960183288,
6.43427901831
],
[
10.34724130242,
2.75981151633,
6.37567795733
],
[
6.27811888561,
0.9895080722999999,
5.47129858902
],
[
4.550419481850001,
2.4671819271,
7.13432197984
],
[
5.53257199385,
0.12654738778,
7.86532179587
],
[
7.12572814536,
2.08197811349,
7.91154011505
],
[
2.89572004524,
0.29721755382000004,
7.1658503455
],
[
9.90472232794,
1.93739108178,
8.57947790799
],
[
5.58153144989,
3.53353179157,
9.33366096839
],
[
4.15453158461,
1.56606228911,
9.22640208226
],
[
11.44856976659,
3.93788122904,
8.54876976668
],
[
6.3294490546099995,
1.0798385862,
9.975722006029999
],
[
2.7334108758,
3.0158114736200003,
10.84956786144
],
[
7.594319670630001,
2.39201233425,
12.411751283140001
],
[
6.00858787243,
0.47497869166,
12.652368065040001
],
[
5.058260065210001,
2.78948247072,
11.55143119185
],
[
0.28181850312,
0.040111616600000004,
13.15439828494
],
[
4.413939441779999,
1.87292144787,
13.91284122019
],
[
5.88135255455,
3.81167780631,
13.85436186992
],
[
1.82192995215,
2.06852114238,
12.99524830219
],
[
8.79348237856,
3.8774597991800004,
14.825740338200001
],
[
1.68023222686,
1.68631247059,
15.323870523610001
],
[
3.37494802821,
3.9034794322699997,
15.66745985794
],
[
8.124782570739999,
2.74657150779,
16.8799525345
],
[
11.38049114554,
3.76981990561,
4.373018184369999
],
[
3.9277898236500004,
1.15503992967,
4.77670085882
],
[
1.47374736146,
1.54511217168,
4.26009181257
],
[
9.209981719950001,
1.09799994084,
10.85536764136
],
[
8.119152127460001,
3.19936180784,
10.04954219753
],
[
3.60027159481,
0.60599233332,
11.65600185882
],
[
7.31248000043,
1.5616489529300002,
14.69778004783
],
[
5.65528814015,
3.24471227674,
16.45338824657
],
[
6.2973121354,
0.64434179051,
17.114171566470002
],
[
3.78725099599,
1.3043789708400002,
16.61663935107
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1210225413552651731007042877992494506376776300430330520443464412946690770562417740494795282003824681322680810834525647019108400380371360429055303722754468
| 1 |
VASP
|
DFT-PBE
| null |
[[0.6335895216874118, -0.08984415477176032, -0.6900525149875314], [0.029303904257569614, -0.33133204172028513, 0.1872288442625443], [-0.09449682513030683, 0.349831651448299, 0.16393566765982107], [0.3189048661505467, 0.28814160308688125, 0.1399986865379886], [0.07799084968391157, 0.24820361140504751, 0.547825709454894], [0.042458188126046424, -0.29082994975293797, -0.42735970235649307], [-0.062389902954474934, -0.4562604574583265, -0.7711235476342737], [0.24388878415277476, 0.3521456453268864, -0.6240574095702172], [0.5349707021280478, 0.4929285186792852, -0.17935509442500402], [-0.21581078242999463, -0.2777779958359809, 0.3370887442693488], [0.23540568259387318, 0.5364434306765532, 0.014546793962524554], [-1.5271398005665429, -0.2951617462936537, 0.8170414137192394], [-9.919320426211554E-4, -0.008140116244008755, 0.42109597803758775], [0.9968654775703039, 0.13105278620336952, 1.1635913076268396], [-0.5998077821643445, 0.10863995571623333, -0.03479681150447432], [0.17651608104640817, 0.16801189643216832, -0.14324599128093968], [0.34659154579741464, -0.2503905927307436, -0.9875642506201061], [0.4519548861815681, -0.43351389763181186, 0.5200618966787398], [-0.8278806752674049, 0.06836772047415919, -0.3541346516207478], [-0.6840906383145663, -0.16637513142871416, 0.34863763060694786], [1.0129112253452912, 0.18871391411173552, 0.2858888014908609], [0.19465110818332904, 0.4658445058825738, -0.16708167089297618], [-0.17270313335535797, -0.5973014696834033, 0.08702879555281225], [-0.0097059187685196, -0.0548997618799183, 0.687463412947823], [0.23562165535587468, -1.5156999290516686, 0.5900185596161958], [-0.33960379850494243, -0.307673768305607, -0.19073171677386377], [-0.1190601272619436, -0.4425096773900361, -0.6085454230498908], [-0.115383962320161, 0.3624619442584912, 0.04223501627197822], [-0.18107979119584455, 0.3439098840025627, -0.17017368093563093], [-0.036163096334564736, -0.5454546370606347, -0.0461199548836956], [-0.036184179389902975, -0.15975196672733494, -0.2738066681194629], [-0.3503895810834695, 0.5800164496312169, 0.17225113321774055], [-0.6453507812409789, 1.2670083220486699, -0.2715919188672238], [-0.038140789769464147, -0.029251967950516874, -0.03949884706576403], [0.31209761038060435, 0.2568286379218358, -0.2514416601724842], [0.21264883835012036, 0.043618784611373515, -0.2952558487113829]]
| null |
[]
| null | null | null | -102.208216 | null | 1.756939 | 0.7086 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:48:04 |
5588925825693822348540993751576690671705871799620539620825172653447521052817030036632651787026659951151174114377310461660491925417781630081062547422082174
|
PO_5588925825693822348540993
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
12666299393873957124241322468005930575279179174048929340521310636778576100739218862863489585651808828819899729830468503898702010442251113611648906886586232
|
CO_1266629939387395712424132
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.