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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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 |
[
[
5.24669999491,
0,
0
],
[
2.62335264334,
4.5437783105,
0
],
[
0,
0,
18.81902639914
]
] |
[
[
1.20849209844,
2.06356804566,
4.22594931253
],
[
4.90867231085,
2.9314077421199998,
6.3068584884800005
],
[
1.19520975574,
0.56393863713,
6.10741167718
],
[
2.3815610885,
2.78253966848,
6.40839167947
],
[
3.72797258845,
0.40251848505000004,
6.34918735671
],
[
2.5688315370300003,
1.5042491237400002,
8.41688827474
],
[
6.5397281191,
3.75288094984,
8.40382818638
],
[
3.90509871389,
3.69650243226,
8.376760782829999
],
[
0.14386205922,
0.19771111074,
10.28905829127
],
[
4.15699225766,
2.33707846988,
10.33554119895
],
[
2.7439573734100002,
0.11140234204,
10.52237772234
],
[
6.699571323720001,
2.53897007892,
10.42621038613
],
[
5.654129242520001,
3.14785171866,
12.5992810284
],
[
3.00845062155,
3.2308901735,
12.303979095319999
],
[
4.36912873342,
0.87348072328,
12.324781043189999
],
[
6.47697831044,
4.127051423,
14.7058817477
],
[
4.86453894905,
0.019452546520000003,
3.8158318457600005
],
[
3.73730197896,
2.1475378520199997,
4.265060784599999
],
[
4.9917795587,
4.24305231317,
4.1045825675800005
],
[
5.234079123460001,
1.52410913655,
8.321519995800001
],
[
1.58665785795,
1.02092001902,
12.575388686850001
],
[
2.8611700789100003,
1.74668098275,
14.971888442060001
],
[
5.45111048647,
1.41843778142,
14.57122207651
],
[
3.8676488576,
3.92057184937,
14.92610933979
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12079433904216381858715891443256476530474774565936691585178384068423072128816147744378890073859114131117369834978334813587645030326791868821929863561977255
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.34313083939677164, 0.45614989997301625, -0.24417571939371965], [0.7197585399591133, -0.739117412747376, -0.08946877354256724], [-0.7376575397204181, 0.0903187806273017, 0.8113613300786001], [0.07958801968099881, 0.2581188180643638, -0.5616798479164281], [0.22148366697856722, 0.890814623893779, -0.3511357155540985], [0.10010903161717426, -0.5552824261734266, 0.1466017966257534], [-0.2250276771588394, 0.25442671227586205, -0.05909991787998549], [-0.06840011638845943, 0.7094026460211416, -0.4019535922321886], [0.45194871553122523, -0.5939328088170419, 0.26677161250769515], [-0.4216647063108584, 0.3174059123380839, 0.5263405334026404], [-0.17924607960227948, 0.07220277966227147, -0.14157374503801382], [0.2838458020064991, -0.71461633134003, 0.34201960811418775], [-0.6450494478159007, 0.4693545774859601, -0.05656686591422509], [0.0962868279506097, -0.15701374063767312, 0.5501998671743247], [-0.9352391925957627, 0.15587268454509856, 0.6683523946150001], [0.28914176266329294, -0.932248484062904, -0.10033580301727583], [0.6849874394977344, -0.7626733562105343, 0.19692602127641143], [-0.5654866249571353, -0.13507090801832117, -0.2802359715559027], [0.23775104394503702, 0.5518798267301792, -0.4360618620025676], [0.24727287164499345, -0.26204592278675765, -0.8291744549559663], [1.0211495577739245, -0.5756918521825679, -0.5551554136205352], [-0.6752074729251, -0.12576299619691858, -0.0382307784202981], [-0.6622043699900242, 1.820773796679467, 0.614736642227267], [1.024989244949794, -0.4932658475646971, 0.021539169242753932]]
| null |
[]
| null | null | null | -65.481447 | null | 2.032642 | 0.864167 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:02:27 |
1086799717326616128360579327134933322439240257766329101944509270494202956429471635229712725941217522556578462929222413381159082950509803064831343007116798
|
PO_1086799717326616128360579
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3134270010537415368086573261855004098245768939871877820713864791871233084891181056677151609519996413574097891729776571195434507687873002736519762309152925
|
CO_3134270010537415368086573
|
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 |
[
[
7.51412818805,
0,
0
],
[
0,
7.51412818805,
0
],
[
0,
0,
7.51412818805
]
] |
[
[
0.050118353670000004,
7.51380009831,
7.24702080553
],
[
1.69202229042,
1.8836690327399999,
0.04686920689
],
[
1.89007736621,
0.06540098543,
1.8048587021300002
],
[
7.454352354130001,
1.84464752076,
1.96538983685
],
[
0.11838218667,
0.07785781201000001,
3.6353084039800003
],
[
1.9720521752800002,
1.72378878573,
3.62684157198
],
[
1.92880783084,
7.29897011162,
5.59379248098
],
[
7.48877002621,
1.85849079108,
5.46784835498
],
[
7.43894801166,
3.65642256628,
0.010922213279999999
],
[
1.80099041826,
5.57389013401,
7.42040035781
],
[
1.73963234511,
3.7516373838900003,
1.82914792643
],
[
7.4252105767400005,
5.56638111238,
1.7432677910999999
],
[
0.07990043523000001,
3.89010183771,
3.80049100453
],
[
1.8886221294599999,
5.71984244238,
3.68886111638
],
[
1.8696405504700002,
3.66570962263,
5.69726775156
],
[
7.37343060729,
5.63151750931,
5.74096189645
],
[
3.98612100436,
0.11169868116,
0.24949108019
],
[
5.74586736724,
1.7867820158099998,
7.3864113191
],
[
5.94999210322,
7.4901776370299995,
2.1027906449000002
],
[
3.76670834485,
2.13799149894,
1.75468743076
],
[
3.71436744778,
0.09215088278,
3.77033849907
],
[
5.70261773103,
1.91384799705,
3.93954813659
],
[
5.47355817481,
7.3793203473,
5.488369839040001
],
[
3.83025191901,
2.0073800318,
5.60634985119
],
[
3.6564119827400003,
3.8029199269600005,
7.38052157909
],
[
5.55957060439,
5.5773985775199995,
7.4926700607
],
[
5.5819177491,
3.71204965252,
2.0697700001
],
[
3.64144156541,
5.45257101499,
1.8596602722500002
],
[
3.8604414668600002,
3.90779222482,
3.9753522524100005
],
[
5.73667027098,
5.67783108035,
3.78548883658
],
[
5.64884805606,
3.75403984747,
5.6934788442399995
],
[
3.67450983614,
5.70001947196,
5.86604875571
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3836958611399536478099028496421529157164591704213605684130042214695345964137331444674825323665801104875067164824607904788776089229704034232254715258911792
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.3206799565658542, 0.03801583410002042, 0.7972886477507549], [0.5705378164836608, -0.11067575610852838, -0.2775990469760368], [0.10253769674796727, -0.4452797851731362, -0.2889437876314583], [0.2204017462851121, 0.6921165975272314, -0.3714438400534439], [0.3594599228666704, -0.6445167150029636, 1.2131313454630874], [-0.20756165136326127, 1.0464841911984237, 0.4791545986722089], [-0.3031326838740946, 1.0584393120169302, 0.050983970016486434], [0.7123964398791719, 0.014050056609921115, 0.5791736416385492], [-0.06428274994715949, 0.2336089949023655, -0.033864014860972624], [-0.18530411557642143, 0.13804207615842745, 0.6467036963286598], [0.2266161054012742, 0.0025741896347130657, 0.18817192532328414], [0.3999697281469462, 0.03179787543782498, 0.18597311691776416], [-0.10694096998848825, -0.3440698066906162, -0.05215485091905168], [-0.019118217424889547, -0.3702637031753643, 0.0025500212542033745], [-0.3188215623709175, 0.17442371635930323, -0.5045375688577275], [0.4689488572259144, -0.2714088562403844, -0.5017479206818748], [-0.4697428142367009, -0.3616577028304666, -0.2673269710385561], [-0.1291866786955042, 0.20172061659284465, 0.32871157220800035], [-1.6897086691754117, 0.08230773381963194, -1.178766993703478], [-0.16023584855839068, -0.5489816779524639, 0.3380549652688746], [0.39103771177559865, -0.4948357638561032, -0.42920884057591535], [-0.5240517363462864, -0.05073097335242753, -0.8930093185324037], [0.45385184694114794, 0.6150096935049403, 0.6771584268751802], [-0.4109838247881606, -0.7219856305120382, 0.24729806846722696], [0.31188369450205045, -0.41059096004966267, 0.6307186266153776], [0.1439026513215966, 0.17276998206740604, 0.4701655037851895], [0.40389580442761625, 0.2933280347000886, -0.423029962699225], [0.3085186331817224, 0.4072675506191491, -0.00892378883755704], [-0.5003178724649078, -0.1296988426739649, -0.5386345257691446], [-0.285265565806228, -0.33581296231095425, -0.21681865531933492], [0.1830590272933297, 0.19720884275046102, -0.035257039175882264], [0.43831774892375946, -0.15865770473319402, -0.8139715151736469]]
| null |
[]
| null | null | null | -115.734802 | null | 2.061888 | 0.739149 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:41:17 |
3921475700416406252057243020174700755993982299031291777709531507480447422676798796844909670171748725404212983961404681255788180924865797511359919563696710
|
PO_3921475700416406252057243
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3149953024432968732004380897275134304656669425811657169862641457791514117214685943224299534509558020741337187245752413939523037901151205457665717910998220
|
CO_3149953024432968732004380
|
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 |
[
[
7.3175653914000005,
0,
0
],
[
0,
7.3175653914000005,
0
],
[
0,
0,
18.48384568734
]
] |
[
[
0,
0,
6.49783846778
],
[
1.8293913478500001,
0,
8.32722981563
],
[
0,
1.8293913478500001,
8.32722981563
],
[
1.8293913478500001,
1.8293913478500001,
6.49783846778
],
[
0,
0,
10.15662116348
],
[
1.8293913478500001,
0,
11.98601251133
],
[
0,
1.8293913478500001,
11.98601251133
],
[
1.8293913478500001,
1.8293913478500001,
10.15662116348
],
[
0,
3.65877740393,
6.49783846778
],
[
1.8293913478500001,
3.65877740393,
8.32722981563
],
[
1.8293913478500001,
5.48816875178,
6.49783846778
],
[
1.8293913478500001,
3.65877740393,
11.98601251133
],
[
3.65877740393,
0,
6.49783846778
],
[
5.48816875178,
0,
8.32722981563
],
[
3.65877740393,
1.8293913478500001,
8.32722981563
],
[
5.48816875178,
1.8293913478500001,
6.49783846778
],
[
3.65877740393,
0,
10.15662116348
],
[
5.48816875178,
0,
11.98601251133
],
[
3.65877740393,
1.8293913478500001,
11.98601251133
],
[
5.48816875178,
1.8293913478500001,
10.15662116348
],
[
3.65877740393,
3.65877740393,
6.49783846778
],
[
5.48816875178,
3.65877740393,
8.32722981563
],
[
3.65877740393,
5.48816875178,
8.32722981563
],
[
3.65877740393,
3.65877740393,
10.15662116348
],
[
5.48816875178,
3.65877740393,
11.98601251133
],
[
3.65877740393,
5.48816875178,
11.98601251133
],
[
0,
5.48816875178,
8.32722981563
],
[
0,
3.65877740393,
10.15662116348
],
[
0,
5.48816875178,
11.98601251133
],
[
1.8293913478500001,
5.48816875178,
10.15662116348
],
[
5.48816875178,
5.48816875178,
6.49783846778
],
[
5.48816875178,
5.48816875178,
10.15662116348
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1428459119976605789405700197725463719225709600000835916570315509828537985304905055761835536157880171789207559841194789076574052257766275843053441526911776
| 1 |
VASP
|
DFT-PBE
| null |
[[0.04797474953259892, 0.11220710583529138, 0.15551272994176274], [0.07857706146648705, 0.1708647937740357, -0.27506599501027645], [0.00624984035563376, -0.07332378114123161, -0.29762589266391837], [-0.015911021909167333, -0.0024497481861312513, 0.2447377627957854], [0.004867100457962278, 0.3532707605727418, 0.1416477928421286], [0.0356478470309326, 0.09984883586104865, -0.1762378875601158], [-0.013275125771025272, -0.06983993480180273, -0.15197489041183346], [0.09062988424875623, -0.0826090672447102, 0.22953379457174203], [0.04814392819616676, -0.10785988266871843, 0.1498948670254143], [0.14343779566243148, -0.16323169929986855, -0.33166679950138744], [0.0639870729515622, 4.782254015747405E-5, 0.13476597504720952], [0.09515708471699712, -0.09257878131538877, -0.09846969550941052], [-0.053434746644341495, 0.03569207002505671, 0.2545177293684198], [-0.07448283496397297, 0.2865675730285799, -0.1580560663247613], [-0.004106053582337961, -0.005578782130843398, -0.23807294620459166], [0.018504237715771008, -0.0021988084055199896, 0.2323080161217374], [-0.006064206624484855, 0.18143666047400892, 0.20149898740136216], [-0.03349120473608908, 0.10802906133228626, -0.16982606763298091], [0.015573178802893568, -0.003318781442756318, -0.26469467444644745], [-0.09367869973901068, -0.07937616068589258, 0.23400185964086345], [-0.05220473034265679, -0.03836910383215145, 0.24950973239429466], [-0.13803076329946545, -0.28088286140018337, -0.21445683890058997], [-0.12987573465046137, 0.005996843691574865, -0.26649290480054083], [-0.003242162534331978, -0.18841309490751915, 0.19512264871369894], [-0.09162901538344412, -0.09925696764899217, -0.09713477815189653], [0.004315855693996557, 6.952266053000529E-4, -0.07523719696839248], [0.24183087226341765, 0.19575565459470812, -0.5261836960397583], [-0.0013488013207855318, -0.8390186991363393, 0.16457278730772548], [-0.010945191045718658, 0.18633769950885717, 0.8260294801645349], [0.6248235986544606, 0.19677689722645803, 0.2019967531956894], [-0.1746206629494141, 6.869990715095198E-4, -0.44095055973673003], [-0.6233765811490506, 0.19408906478126323, 0.16649391644781497]]
| null |
[]
| null | null | null | -95.175572 | null | 0.855008 | 0.333325 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:04:44 |
1234404153882117604050465650217822875076269829404645117131261634098261659809468792030879374570890223599264088523917325261988585392623522201117783776564349
|
PO_1234404153882117604050465
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
3152129915637014028034015209002847419806831125620243456311285144412123292251878359729925293920796684277402185283467911209082560744194766083182129787863567
|
CO_3152129915637014028034015
|
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 |
[
[
7.85221937335,
0,
0
],
[
0,
7.85221937335,
0
],
[
0,
0,
7.85221937335
]
] |
[
[
6.9517717901500005,
7.25171989729,
4.44908737812
],
[
4.44945780202,
3.70702776279,
6.155672619580001
],
[
0.035147936340000005,
2.4124914841500003,
2.95144238334
],
[
0.97154251315,
0.6348801057500001,
4.80278928492
],
[
3.12757894779,
4.70781259696,
0.03009958776
],
[
1.37258988614,
7.08790786517,
0.39996785191
],
[
0.44803829059,
5.67906935453,
6.38323989666
],
[
5.30077130077,
4.06281991874,
1.33735198971
],
[
6.251437781270001,
1.7978788575,
5.38296836418
],
[
1.7282285807600002,
6.643288058,
3.5778979912500004
],
[
4.00404952112,
2.30097801494,
0.77530780624
],
[
5.644720475460001,
6.22931818267,
3.10988856068
],
[
4.59743156653,
3.8052324304500003,
3.99901175608
],
[
2.94065775608,
0.7410224284100001,
2.90638825356
],
[
0.27059995072000004,
5.274381243780001,
2.30702121628
],
[
2.64821867057,
2.26204117128,
5.02834039763
],
[
6.27610801301,
1.89526859258,
0.28510998406000004
],
[
7.6103325666499995,
0.44151882995,
2.22287148974
],
[
2.6332905874000003,
3.1652087242599998,
2.2679097442100002
],
[
4.5169490366,
7.7476910405399995,
4.932098976640001
],
[
5.551802286030001,
1.76347176896,
2.93949885845
],
[
1.35769884536,
4.35370851564,
4.8886217943200005
],
[
5.74205200107,
5.45473005715,
7.42480840222
],
[
4.0099498446699995,
0.38709826727,
7.34812007138
],
[
6.968139234760001,
7.81238822056,
6.80094046984
],
[
0.90652782693,
3.94232102407,
0.29031179397
],
[
2.87158957404,
6.363670931200001,
6.11723849407
],
[
0.66272010772,
1.84583816901,
7.12289175664
],
[
3.6945973950599997,
6.502818023350001,
2.08876216263
],
[
6.69137966376,
4.7291913477600005,
4.71399867609
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1084290881645842261975431289906305352633385804241569661853266911259668961073835841904489480702480260659105351465525113941934058235800750864652311597988389
| 1 |
VASP
|
DFT-PBE
| null |
[[0.7903857469004977, 0.4514139258348405, 0.8997404696147836], [0.28279164923958705, -0.5478617049152277, 1.7296620874831028], [0.8601356930514665, 2.9797612849296415, 1.0879545610487442], [0.17636695699645477, 0.8167616775703612, 0.5881277695069588], [0.42167190540292504, 0.291648589365096, 0.6762163742561641], [0.1889787378556183, -0.17374185949641277, 0.303455614575373], [-0.8845642693172833, 1.4030979015944314, 1.0654214028799216], [0.2696399364754198, 0.6706884999906496, 1.519678970081115], [-0.05144676879220392, 0.599978503490498, -0.30377083196372284], [-0.04556613901542033, -0.43227359691288897, 0.3326026814700606], [-0.34157686395208464, -0.6716814604749947, -0.7647754910940155], [-0.2361487317393307, -1.4556790416080052, -1.3485673502933635], [-0.35626301176818637, 0.10771281550221262, -1.9895189720607165], [-0.25420096931748426, 0.8407603651956227, -0.2507716303894177], [-0.6733465076258538, -0.13972203571428193, -0.09508972178408713], [0.8066212421735292, 0.16444268942966267, 0.3003096113422179], [0.013629938165742015, 0.5028139005286107, 0.26016695975734466], [0.2875949863106727, -3.0356041278702994, -1.1755654546172367], [-1.3144009735655886, 1.3219569349104694, 1.1686831226014556], [0.25442002740465725, 0.09462383768319818, -0.5938093958101839], [-0.6302393727720791, -0.09158684927276763, -0.13152278407115373], [0.9616696306769887, -0.9295184855070326, -1.3705389792809821], [0.4528264905425027, 0.7739455917244267, -0.697250578612524], [-0.06025382949410777, -0.46083650890844874, 0.013948755100125174], [0.19053682706720054, -1.0768910992047867, 0.48599682146076106], [-0.5842757410304036, 0.3032360422673382, 0.3629746224578138], [-0.47244967285378625, -0.1882809401460087, -0.3137837405868017], [0.9232964130779419, -0.558914882341947, -0.716647503744568], [-0.9414761774298488, -1.0043165378593555, -1.4789089690447137], [-0.03435818110926652, -0.5559334297846026, 0.4355815797175452]]
| null |
[]
| null | null | null | -58.55181 | null | 3.286709 | 1.284978 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:45:26 |
3622781316870570939980319858973661296891108068141792583455769982125686412765880512336575958607710289096741677972705733288025691099327480128666997009948593
|
PO_3622781316870570939980319
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3165740972568946343199406660658430574130644836162917501531423348127912125406408298540656831338912106144598270538139674156275876978830398301413438582893000
|
CO_3165740972568946343199406
|
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 |
[
[
8.221526709880001,
0,
0
],
[
3.2886128006599997,
4.02770902479,
0
],
[
0,
0,
20.83966231479
]
] |
[
[
9.68635214712,
2.2120498200900003,
3.8786186968100003
],
[
8.14975972514,
3.48154015132,
5.5838598286900005
],
[
8.97095246905,
1.09258116836,
6.30968958543
],
[
2.53042916214,
2.9113995597500004,
6.407820168310001
],
[
6.43316245484,
1.39886881596,
5.8419024092
],
[
4.863512345669999,
2.72891816307,
7.0818117461300005
],
[
5.62426778441,
0.20447928457,
7.97843867139
],
[
7.19449998828,
2.30804781966,
7.89502979265
],
[
3.33869940371,
0.51670958988,
7.33724019226
],
[
1.6758982672300002,
1.8644493241,
8.72812901906
],
[
5.62918913051,
3.66182017168,
9.30693223812
],
[
4.18358869368,
1.65527094777,
9.3101284672
],
[
6.68871261168,
1.0904115426599998,
10.13070736579
],
[
2.51616255022,
2.86196913618,
10.681331909599999
],
[
0.7382124985399999,
0.8970290997800001,
10.786188332150001
],
[
7.9631084137,
3.16054138312,
9.96718108925
],
[
3.35744814482,
0.62351867556,
11.44036752309
],
[
7.48806092903,
2.39147257371,
12.49862097946
],
[
5.82043899008,
0.23143026918,
12.12944064541
],
[
5.048592001419999,
2.66071253954,
11.56572955439
],
[
11.314608609039999,
3.79180191819,
12.857498237320002
],
[
4.1766776420600005,
1.62588045719,
13.85275846361
],
[
5.71621757993,
3.67067859466,
13.76089862818
],
[
1.6677224825799999,
1.75975165465,
12.86738855545
],
[
8.57892227214,
3.41315989938,
14.36099063795
],
[
0.88912848717,
1.03992805686,
15.09275246886
],
[
2.6197224891200004,
3.0193887101400003,
15.26088787707
],
[
6.71229803057,
1.27959232016,
14.4390707043
],
[
5.02865261206,
2.8602916450900002,
16.07302111074
],
[
5.85314212868,
0.36973067813000005,
16.57895136513
],
[
7.95095850978,
0.16762739829,
4.19545813379
],
[
4.20042181405,
1.82177119905,
4.53781977748
],
[
5.820957583539999,
3.9505708934999997,
4.870809696499999
],
[
3.2733090018200004,
3.97480190833,
8.32863742645
],
[
7.67842177124,
2.46857895438,
16.692412205700002
],
[
3.36105184019,
0.92574753557,
16.12380093566
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
157846178197793677014877818530252028037958536960114019810924612887653048973872234157915962024796696373441761868729327844489256712998976909778175234193047
| 1 |
VASP
|
DFT-PBE
| null |
[[0.23760397677853126, -0.3007137889396779, 1.056753181810733], [0.32484257444300213, -0.33894559580169975, -0.030059808924574848], [0.09495602435999097, 0.43354166555835494, -0.11240713775057373], [-1.066400479400995, -0.27016958396318536, -0.8387636455888327], [0.19062475883458685, -0.24186686772375124, -0.9286206558821408], [0.2348837484190362, -0.374892719374263, -0.3438949715975674], [0.8273875374608348, -0.16314479597420606, -0.4704678656519916], [0.588805512602954, -0.6544946566074328, -0.016197957150112182], [-0.5199446543222247, 0.9803363621851228, -1.2587221670798792], [-0.5058406045218032, 0.5352946612710501, -1.1495330234831278], [0.12281291111215055, -0.431364968649897, 0.707436779666066], [0.10548881027445914, -0.0799027228484867, 0.39443671167281263], [-0.8852903491742977, 0.5284714646543885, -0.6262598175217705], [-0.10142595124452147, 0.04784773697970756, 0.4017108799853678], [0.3663155153976322, -0.03246893366261534, 0.15939304056572293], [0.9551122862459337, 0.32833156299105004, 0.8987583077685387], [0.02544004870119047, -0.02244985438919357, 0.4834925658632675], [-0.341681765007914, -0.34206588799175947, -1.2259179614152995], [-0.6809328080015873, 0.24897494269791, 0.26552771224273897], [-0.12229714758765649, -0.2786578277307061, -0.04735511339399939], [1.0362784497521291, 0.3583846870444201, 0.6366573633495568], [0.09531906428849823, -0.02207910114775767, -0.5833614563379306], [0.4252128302580258, -0.25949384464910663, 0.1597190565921728], [0.005614777591176981, 0.45909792817433664, 0.12266481550392094], [-0.6753514547664343, -0.5190015732614849, 0.44304086754038735], [0.07960807429461324, -0.12283090884231733, 0.4349007512963786], [-0.11602879528099404, 0.3745687602312608, -0.07496414569071917], [0.028324827736496163, 0.6355106508275012, 0.43701368481795994], [0.37277567208578644, -0.25102668393692423, -0.20427063784704802], [0.15281872684622502, 0.6090838122923087, -0.07962195825788476], [0.14301407767221902, 0.08181613867564758, -0.13008707942470568], [-0.0015940846719158018, -0.055164071402939184, 0.18351308431439473], [-0.3492485249908949, -0.19077285444281644, -0.14094999513251902], [-0.38605388318198314, 0.46756560310738104, 1.5182988012877532], [-0.6213176408179697, -0.29930585221977285, -0.32463688609823876], [-0.0398310337425568, -0.8380144257930323, 0.28277262306769646]]
| null |
[]
| null | null | null | -112.296929 | null | 1.67803 | 0.779359 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:52:48 |
8717668942531449929312404576427148505765668533549626638443538045656500353484347407888407252339232888073721437648444488406124532919575875123393090291361919
|
PO_8717668942531449929312404
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3173690088985621882184403512320591016816523812850917353945604929126705671820079879673908965443600445031560337148168163208267261266591731832449858770903400
|
CO_3173690088985621882184403
|
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
|
Cu113Zn74
|
Cu113Zn74
|
A113B74
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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
] |
[
"Cu",
"Zn"
] |
[
0.6042780748663101,
0.39572192513368987
] | 2 | 187 |
[
[
27.96117291946,
0,
0
],
[
0,
27.85888300536,
0
],
[
0,
0,
19.62228533452
]
] |
[
[
6.489832019770001,
14.61179936887,
12.01620205918
],
[
7.59843137592,
16.55957819516,
11.6180281173
],
[
8.62700858613,
19.236271880100002,
11.714322455989999
],
[
11.936968386970001,
20.91656231643,
12.59156033597
],
[
9.54416228722,
21.541001759969998,
11.530819747699999
],
[
8.76503911481,
9.2490085237,
12.95288239157
],
[
10.07361975103,
11.53215856551,
12.634910515809999
],
[
11.158130970139998,
9.1837609996,
11.99767028064
],
[
9.098547627290001,
10.16554837947,
10.50031104144
],
[
14.277878098330001,
10.81773257312,
12.36673948752
],
[
12.15013146611,
11.72131817593,
11.39716022104
],
[
17.4352179606,
12.132467537850001,
13.3377475319
],
[
15.29395085603,
13.16134108718,
12.05095840454
],
[
5.525481022049999,
13.44190014904,
9.85893264213
],
[
6.98448022052,
10.88781148323,
9.18181892001
],
[
7.6492694103100005,
12.428600278820001,
11.10110156485
],
[
8.88442144601,
14.7350394004,
10.856500080140002
],
[
10.7882785813,
13.73111125485,
12.4629121155
],
[
11.29397070604,
14.87294821837,
9.91060148441
],
[
14.26568056848,
15.249171898290001,
13.06944950113
],
[
15.48733859068,
17.924151049749998,
13.23859034564
],
[
14.37481803296,
16.29796896167,
10.71055835531
],
[
20.02698932058,
16.810889644230002,
12.78956778583
],
[
17.65080996217,
18.13332942608,
11.862910065820001
],
[
5.84712009442,
14.14174202331,
7.388750281439999
],
[
6.82495981387,
15.643969690910001,
9.390039485970002
],
[
7.6456022137,
18.129799815490003,
9.51632757702
],
[
9.0249020642,
15.986971638770001,
8.53215890065
],
[
6.941839137860001,
16.49690776305,
7.06145959871
],
[
10.890912460450002,
19.591561317900002,
10.54764063232
],
[
12.404919608070001,
17.231421314360002,
9.43197147145
],
[
10.29637151741,
18.19176115042,
7.9840109052
],
[
12.98540031822,
18.608879628900002,
11.67487231064
],
[
15.385900651550001,
18.71121187716,
10.710859986200001
],
[
13.487890922110001,
19.71084839724,
9.328818998840001
],
[
9.08267231729,
20.295319101969998,
9.26606919018
],
[
11.49992110267,
20.63125124511,
7.76697954219
],
[
12.02147795387,
21.7561598364,
10.127029585639999
],
[
9.28952231482,
5.5562897069899995,
9.89072030452
],
[
13.35426843784,
5.21237228292,
9.82619775291
],
[
11.50067782578,
5.89205251349,
8.57084173935
],
[
14.343189123670001,
6.12907089179,
12.02950027719
],
[
15.38302192867,
8.56675120114,
11.46844036294
],
[
16.89458957032,
6.53034051912,
10.90842821915
],
[
14.55249979425,
7.22768996972,
9.54833749375
],
[
18.45954058773,
10.05030950418,
12.5430295133
],
[
17.80102214539,
8.7678278776,
10.22892790876
],
[
21.29563826038,
10.64733228735,
11.8013879478
],
[
8.22691902351,
8.88120934162,
8.28916082225
],
[
9.35888154421,
6.64605036194,
7.40473142684
],
[
10.29309062001,
7.97406766937,
9.68851118928
],
[
11.15810980306,
10.50167102633,
9.17123008824
],
[
12.66541227809,
8.245540762140001,
8.1193214641
],
[
13.28813189638,
9.63211150462,
10.32386755433
],
[
15.62697781744,
9.66269793522,
9.10362772649
],
[
13.623619530840001,
10.597420312710002,
7.9272302131
],
[
16.55122249033,
10.865342627810001,
11.210022066759999
],
[
17.6347706073,
13.31796160387,
11.01658141441
],
[
18.93185751908,
11.115389343850001,
10.18938251155
],
[
16.88128076877,
11.984271519,
8.8772616812
],
[
22.50072775071,
12.7674005613,
11.05357088671
],
[
7.09791989401,
12.1752514983,
6.62188814012
],
[
9.23965796611,
11.33481787867,
7.85797152734
],
[
10.25212173667,
13.75844853867,
7.59113931686
],
[
11.531518261339999,
11.5821499167,
6.74730838089
],
[
9.28161111867,
12.26694199709,
5.62047887709
],
[
12.47828999912,
12.77498895948,
8.86153983253
],
[
13.643119703290001,
15.05288956545,
8.574731190300001
],
[
14.64537035775,
13.0580774874,
7.54476224458
],
[
12.64185860982,
13.94209941652,
6.3919819007
],
[
18.14260060712,
14.47847851549,
8.70714185924
],
[
15.8321820745,
15.431690337360001,
7.45455873316
],
[
18.9685083181,
15.8521320474,
10.62370982607
],
[
21.19458132869,
16.038809817689998,
9.63220146471
],
[
18.95894079794,
16.843317610790002,
8.360499173620001
],
[
22.25657077468,
18.38384181788,
9.332179272789999
],
[
8.2323007536,
14.5469698946,
6.30225994035
],
[
9.370629273610001,
16.80270856781,
6.02154741716
],
[
10.39474022994,
14.79043894053,
5.15981971505
],
[
11.469440507469999,
15.95034200683,
7.29976916889
],
[
13.660741297389999,
16.17458076058,
6.0423017391
],
[
11.61324964899,
17.12695119102,
4.76387890011
],
[
14.691250003650001,
17.59378055688,
8.20388924047
],
[
15.887920287910001,
19.89003831298,
7.95702816997
],
[
16.879068808910002,
17.703722370399998,
7.17685193533
],
[
14.789370002990001,
18.440601342900003,
5.9386306730300005
],
[
17.88090141354,
18.96964075688,
9.20751046336
],
[
18.94580133303,
21.335691667509998,
8.94478995817
],
[
18.11056952331,
20.15472206484,
6.70802757218
],
[
13.63226099125,
20.80321260303,
6.612220076330001
],
[
16.02528934534,
4.84665805822,
8.521189061440001
],
[
17.06905922722,
7.47929246614,
8.20987952411
],
[
20.24475094785,
9.05543028533,
9.18346995225
],
[
19.30097964366,
7.860421616850001,
7.0686405306
],
[
12.69734811004,
9.26083033788,
5.74937051898
],
[
16.0347510301,
11.147050003759999,
6.63836142013
],
[
17.21191055837,
8.670279389420001,
6.01278953781
],
[
15.03754872422,
9.39745854751,
4.55171067373
],
[
19.2431511811,
12.35874891482,
7.753332067360001
],
[
20.37827818026,
10.15962159707,
6.87903111973
],
[
18.23524891628,
10.907549785330001,
5.62172773481
],
[
21.34499989094,
11.26007162742,
9.32932171699
],
[
21.46937765302,
12.61909870705,
6.5235882206
],
[
11.57039160376,
12.67582118968,
4.5008620558
],
[
15.03449008116,
14.15381784245,
5.16246030828
],
[
16.19005918783,
11.963660074849999,
4.21646116892
],
[
16.87771940756,
13.46155907459,
6.607208770140001
],
[
18.09246108637,
15.65837918062,
6.14669248589
],
[
19.392828895550004,
13.42146862507,
5.46757847471
],
[
20.25727127567,
14.86725956562,
7.48130863051
],
[
12.7949177653,
14.867301899780001,
3.99866249926
],
[
16.08831961781,
16.48638772429,
5.0946674428100005
],
[
19.24970239236,
17.87428140927,
6.01178939328
],
[
7.40709155626,
11.50783759059,
13.41182172836
],
[
10.740001763590001,
12.463081452139999,
15.07820010136
],
[
14.249678256000001,
13.84185741741,
15.62361754349
],
[
5.21772755416,
12.03102959872,
12.02756878114
],
[
8.57231814318,
13.641727967780001,
13.75091834996
],
[
11.902032121429999,
14.9394604755,
14.87754147473
],
[
9.73744947824,
16.01482222428,
13.02679783493
],
[
15.84778221246,
16.2583283126,
15.12251867511
],
[
13.169358118729999,
17.33623011098,
14.6387291864
],
[
3.99866249926,
16.1464073771,
10.46724806248
],
[
5.67501056694,
18.083232239490002,
10.88666846091
],
[
10.963811883970001,
18.42829797765,
13.19575875926
],
[
14.13520139559,
19.76287178811,
14.088808448
],
[
6.674689421180001,
20.64478759277,
10.460707434760002
],
[
13.20386045913,
23.02506807293,
11.97601106603
],
[
10.82489233793,
23.781981686650003,
10.88692246587
],
[
9.97154150773,
7.1211878067,
12.23225973651
],
[
13.39812133583,
8.603978803090001,
13.29929223931
],
[
16.28482949676,
9.57539960553,
13.71073794035
],
[
6.66238076416,
9.653331502319999,
11.80056772345
],
[
7.92380114614,
7.3886973637399995,
10.83888906958
],
[
5.65660049911,
8.46723946629,
9.378778599410001
],
[
11.88435760963,
10.335160191509999,
14.29444133843
],
[
12.84023119181,
12.573240228229999,
13.59516039178
],
[
14.996817970530001,
11.59726850359,
15.04848152104
],
[
16.90984045146,
13.85990235311,
15.1308108787
],
[
19.11231745962,
14.4638891056,
13.632541455060002
],
[
10.065168794340002,
12.530847858760001,
9.95596253685
],
[
7.890320117350001,
13.47831811018,
8.70736940535
],
[
12.18499893864,
16.22996971717,
12.28194945681
],
[
13.160430902740002,
14.08195031408,
11.021619179450001
],
[
16.65209950184,
15.424451196,
11.74680863202
],
[
18.17455760615,
16.926451317490002,
14.19571807731
],
[
9.79710889322,
17.36021770439,
10.46326865144
],
[
14.3822900122,
20.87289992216,
11.44727857471
],
[
16.4259186685,
20.32053967779,
12.789509576359999
],
[
18.96329063288,
20.943910183790003,
11.603872632549999
],
[
16.53831057153,
21.33053219176,
10.19653169282
],
[
8.20717013787,
19.20073235278,
6.99629145116
],
[
14.3395325106,
21.8969209184,
8.82806938728
],
[
15.577330431300002,
23.860220506100003,
11.09351845844
],
[
15.28412933091,
3.99866249926,
10.78381761919
],
[
18.94418205141,
5.8317898367300005,
11.83902830781
],
[
11.07461096423,
4.7030500039600005,
11.193151904
],
[
12.35072129973,
7.2506721268300005,
11.01568181351
],
[
17.62718220912,
7.6023525774900005,
13.06578759629
],
[
20.146159980980002,
8.255637459299999,
12.158529505099999
],
[
10.66921904807,
9.22086159907,
7.0312277167
],
[
14.55446833269,
11.78386160556,
10.02684050423
],
[
19.97905117615,
12.422678788190002,
12.57560035765
],
[
21.578811456620002,
14.728340019580001,
12.38440870755
],
[
20.21717024261,
13.42372821086,
10.009060157030001
],
[
23.71943825702,
15.109622631619999,
11.13176208023
],
[
15.867467596860001,
14.24017952885,
9.71755771481
],
[
16.77113257622,
16.81322860657,
9.610928549310001
],
[
19.857102336500002,
18.419619474850002,
10.75189237078
],
[
22.434527708010002,
17.35921226809,
11.88999863645
],
[
12.58016186339,
18.324240612369998,
7.13931211895
],
[
20.29917151053,
19.256258895389998,
8.16026918036
],
[
21.10841014601,
21.2657185928,
10.221048463230002
],
[
10.34999831459,
19.05282738128,
5.57200097212
],
[
16.87146982719,
22.407597890479998,
7.7782086781299995
],
[
17.89274968657,
4.12268042098,
9.92204229115
],
[
21.44737976513,
5.985632174170001,
11.166439049040001
],
[
14.06610146293,
6.00331197774,
7.289942352
],
[
19.1268909942,
6.50955973833,
9.27839901428
],
[
22.34868990684,
8.539022326340001,
10.71806737694
],
[
23.9625104202,
10.33792778722,
10.217889276540001
],
[
14.749941024720002,
8.516627555700001,
6.936049941479999
],
[
18.128498040070003,
9.90510862715,
7.905269367600001
],
[
22.400660380010002,
13.67690236297,
8.54459985192
],
[
13.76516908657,
11.79372017307,
5.57716044787
],
[
17.45706767893,
14.12281865379,
4.16609939383
],
[
21.30848138617,
17.10609103368,
7.06202052633
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10564158479264594967850673021186812890373283188824734246332686621445821315535605486832235662953504297059814035247945147198975671306102423823422583882257281
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.07048888152953103, -1.2134830725326327, -0.35036798380726936], [0.4413228556407517, 1.4760822969668037, 0.03986600076116657], [0.09918291984487737, -0.24294673153375873, -0.3013596503422347], [0.1318189752876129, -0.5510015374980398, -0.345697829939418], [0.4712145143434825, -0.3234768038337736, -0.5650248546231417], [0.3494429004766963, 0.18361695692850022, -0.3239529723519007], [-0.8223373743760333, -1.0356485291962914, 0.15859496978804122], [0.1587050130524896, 0.8278755330587859, -0.1826337666405315], [-0.24514862526445017, 0.042859794619196825, 0.1140860688647044], [0.25621003022496014, -0.1778268300234125, 0.46105762387906923], [-0.005963933556412732, -0.24035300150629316, -0.6633104590639891], [-0.15047182283247543, 0.3612098164597444, -0.005292875331622371], [0.2263147719761959, -0.10250375817108132, 0.4396464956309305], [0.39106393703955594, 0.1469668934377083, 0.15899709050205355], [0.12965667656328841, 0.14621613097932215, -0.03784408433214304], [0.16887167371327905, 0.07453220016671618, -0.23486472224714564], [0.21988803964406572, -0.3757329562626212, -0.12306179400931418], [0.5159085347771063, 1.0210533984727477, -0.49003551211018903], [-0.9266085096494935, 0.5806067751806877, -0.5478524489397132], [0.5120745040307179, -1.5478047943440527E-4, 0.3204135901593857], [0.1469668934377083, -0.5405155456820052, -0.28100370330273183], [0.1297230110544746, 0.33812952729385126, 0.19514270332731337], [0.3635726613202132, -0.2886825634336088, -0.7420577276357677], [0.004294772638658315, -0.24697102399905327, 0.09418315040454275], [0.5374189076515933, 0.3240928404263398, 0.3852295871403441], [-0.8603002437272771, -0.03437772150201904, 0.43940995403445265], [0.23489197595282674, 0.11546983720409969, -0.6550695555310463], [0.5912105235740993, -0.19320100535274753, -0.5730035055165112], [0.5451034242119513, 0.13826473379163376, 0.32427076084456], [0.7762513580692236, -0.2490248221215151, 0.20564669287351467], [-0.33574457093632043, 0.20041706670790704, 0.25556571148498897], [-0.17133993385043902, 0.2722197825396139, 0.9330573534786857], [0.261062732498789, -0.09903996644526686, -0.21504099379971783], [0.29995274206405353, -0.14317091503510107, -0.3259198671487], [-0.5399766422187254, -0.5857885788061379, -0.0998519211862201], [-0.40082590588202355, -0.14278884893470317, -0.2538050192538149], [-0.20963087611158038, -0.5831377702630004, 0.6153773614212047], [0.004862986691067012, -0.35013966974458205, -0.15030110150632187], [0.15570710542756408, 0.776753751851308, -0.41996263525794186], [0.09236178011166347, -0.5313094495912606, 0.3874227391163831], [-0.47915048490531365, 0.5163718477736857, -0.01959592860560238], [0.32624691161687375, 0.43485652830225446, -0.6531643672376759], [-0.02041199711345089, -0.11470776188675155, 0.35726574244890763], [-1.0423621967693666, -0.07771111353503343, -0.5417136802902517], [0.7124946560637964, 0.5610365576181807, -0.18131581857146048], [0.46728483851677904, 0.0341098124329648, -0.2645306379914987], [0.18791172956715854, 0.2290020902005288, 0.34013961664305087], [-0.2447099948692424, -0.6751395957713281, -0.5621884123488553], [0.4784367463489849, 0.021415756235895936, 0.31879070911920304], [0.4228828955327192, 0.6977195480385845, 1.0513014122327808], [-0.07729870840378296, 0.23003310302865498, -0.7091877017008639], [0.8521873811889495, -0.4239524749254885, 0.17137592931077258], [-0.3800796652083323, -0.33733762716651244, 0.6029877239743856], [-0.2047900009175754, -0.3930678557384127, -0.06409300244911531], [0.3771969430564742, -0.32341355466775884, -0.17689609026335842], [-0.21625609769640722, 0.32093398167163695, -0.006598996320869512], [0.17014899833425934, 0.14675914820949734, 0.1138520983725361], [1.0090345142673642, -0.6305407061971573, 0.256502621895386], [0.04918111167463585, -0.009335165527083699, -0.009029204114248245], [0.07512303993704884, 0.18682672354853197, -0.16533177729990217], [-0.11812373107240855, 0.03409284314452182, -0.2740067000347453], [0.21767894682130753, 0.10160387166274176, 0.602839628366156], [-0.5474307878329484, -0.43410885116903974, 0.07793274272651592], [0.2473536043203131, -0.14900783603862244, 0.07136974186597998], [-0.11988493752444455, -0.11000469788373804, -0.0540651814210411], [0.6297143532720707, 0.6158345037674412, -0.0010587807546692375], [-0.3616489610758141, -0.0018038867835743978, -0.12042178410427684], [-0.5614587329458075, 0.5117495164459918, -0.053629122130142835], [0.3076619412257831, -0.21591979725271918, 0.5125527294322926], [-0.30045565006699987, -0.0981591061088179, -0.07805307040820247], [-0.23165495562711386, -0.31208681174250424, -0.3071739456278321], [-0.15632879844961123, 0.19800074287779984, -0.03901599367643212], [-0.08982975658762687, -0.2524788436509533, 0.5802905293506141], [0.2502980329756001, -0.01732307239596759, -0.28652283581359383], [0.24896465828067182, 0.04521081239984168, -0.3510549828787789], [-0.5573465087131266, -0.39106085171438454, 0.37469782966759974], [-0.3059598701728665, -0.28665961856286143, 0.1793828623515471], [-0.2826697788953148, 0.09169997786238746, 0.30326998084422413], [0.6405536148202362, -0.3092966493457897, 0.06236676301568907], [-0.2748068276958746, 0.26476460848366695, 0.3658696859103576], [0.4289507017032374, 0.21281081792162143, -0.09739600234974595], [0.12645102371015193, -0.6585904257725325, 0.5295348733968149], [-0.3885277997486241, -0.2750819358569956, 0.9987912346981505], [-0.452662454087554, 0.10899373966922628, -0.21604166759699142], [0.7195307401172879, 0.4122107557646738, -0.6259446001334207], [0.07064314778810353, 0.3848737463039036, 0.03802509007553477], [-0.0575809094539083, 0.4876207309426675, 0.1723087259542743], [-0.46533748411273224, -0.35080764264420095, -0.0458731288699796], [-0.05879087114197859, -0.4004628659535163, 0.89337750066953], [0.3525616500041702, -0.765440378668463, 0.5830488100538903], [-0.32651893445282326, 0.7378287752674337, 0.21182197120417176], [-0.7385106321303241, -0.2840185802161003, 0.10931718459136662], [-0.17407713149837703, -0.3247500146878586, 0.12545806322580697], [-0.007334846374260322, 0.14596981918646806, 0.37704473368134933], [0.5500018921424901, 0.602693589641374, 0.06533587427234773], [-0.3957515744167122, -0.8990082191074261, -0.06294114771844066], [-0.6482427593683514, 0.2144259856488755, -0.14693398330254617], [0.16470185674406446, 0.7492053976162935, 0.9169504134211315], [0.021772111293198403, -0.1441047401203266, -0.1000858916783884], [-0.0013837683393952977, 0.545627415270236, 0.31739974168774104], [0.2644457915492838, 0.583073492655262, -0.029477196688032718], [0.20352501759728095, 0.11903595888143392, -0.47101551086992394], [-0.594291734978654, -0.16639107227543332, 0.49334863712346433], [-0.00888110850601865, 0.15186896091428034, 0.2703999549093203], [-0.44188387060109363, 0.02341916071389076, -0.17324512214380935], [-0.24709495122677316, -0.1443711065267951, 0.8397776891285159], [1.2155790367657708, -0.5698276774733654, -0.022345981775088092], [0.5119634323245457, -0.2707527104205894, 0.3162828539756762], [-0.2589976215173651, -0.038715174472215744, 0.6027357557520505], [0.2868838188586535, -0.49311980883991513, -0.21630392023656467], [-0.11424187778586262, 0.05711399691129554, 0.8109612662480353], [-0.2802380284393503, -0.332090003270738, 0.12687268481691677], [-0.5528157086988523, 0.23062188591554006, 0.5612545872636299], [0.15427397188542558, -0.5864025585152564, 0.18057791163462203], [-0.2837630124477319, 0.2816809321778651, -0.2303107822940855], [0.009499201982032454, 0.6293934794542398, -0.31409484420825623], [0.4214626175121284, 0.20027411330829653, -0.39910892242411167], [0.24661209783744126, 0.33347788537702855, -0.4761885727407217], [0.04530902858446617, 0.020084952645277196, -0.31043204900888327], [-0.3118667252136075, -0.03506317791094283, -0.07279413365346604], [-0.3185598239522062, -0.27639782704261895, -0.29596084551305923], [0.22762089296544305, -0.1938149850618661, -0.3238485855169333], [0.4844798699181315, -0.36905682681246543, -0.062597133961824], [0.011958206143678055, -0.035338800292925694, 0.09034809121643048], [-0.12691896469448852, 0.15284083834328707, -0.40108198787125393], [-0.3667310058540541, 0.1270120386704939, -0.4692049392151448], [0.6572935607587997, -0.373669902164645, -0.028088800360880246], [0.014862011350874357, 0.3490418082044078, 0.010877828112808668], [-0.0860301786389863, -0.17541564840192436, 0.07694595289251384], [-0.07785869492240112, -0.4997105776269941, 0.04564275792384467], [0.2861597958850866, -0.260899724485564, -0.616020651719452], [-0.48162080192592116, 0.7135945744874181, -0.05341109248469371], [-0.03282683138250354, 0.07735578691945477, -0.46608053325818977], [-0.3583085823568577, 0.5782115344059187, -0.23069387683620718], [0.7045067491949124, 0.343319558453092, 0.0741748166676899], [-0.26551794204636264, -0.2869810066015542, -0.2457250668506494], [0.6502204528032507, 0.6803167714090211, -0.04074377577244408], [0.3903548264709844, -0.44649488906982554, -0.6924678103759148], [-0.20103310330047322, 0.008141144685732573, -0.4248477334460709], [-0.3407129729040787, 0.3146928830706556, -0.15697980206078715], [-0.01448097369220029, 0.5264567473174316, 0.6068587786228313], [-0.11089018620794418, -0.23452482225742424, -0.08661998996759514], [-0.23005881407175044, 0.06854512667151758, -0.44462466779506493], [0.6701084588584171, -0.49298765407840467, 0.3584047416580345], [-0.11640571917277283, 0.5866956644065442, 1.1613431340185763], [-0.8398332249816021, -0.034022909107302296, -0.053413149368141344], [0.6153377664148377, -0.45899148445592164, 0.2223470438057113], [-0.7264094725870356, -0.1533977395367338, 0.2350596119538089], [0.49429788883454706, -0.38524295688275373, -0.17364878552040738], [-0.695770650971952, -0.29161773611338154, -0.16320598825677315], [0.7690764343830168, -0.16319776072298262, 0.03145180479776068], [-0.09636807484679122, -0.46107973537613134, 0.4440327995830085], [-0.030757092413322532, 0.42237278843770615, -0.34903975132096016], [-0.1889118891435702, -0.2630738502897124, -0.05679517997691239], [0.14561500679175132, 0.34102870451329037, -0.019646836470931302], [0.5660075306902486, -0.28953668428523854, -0.021023919939121793], [0.6133297339490857, 0.2323368124900043, -0.23704810402680837], [0.3330526247242304, -0.06880583664850509, -0.19198590145605818], [0.004252092307119924, 0.19168611069356564, -0.30082588908757385], [0.009934747052068805, 0.22257484364753669, -0.16759692019660832], [-1.0829203388106616, -0.2860178709271999, 0.2635489903661157], [-0.21581181087171844, 0.46064984673557596, -0.24095875368162115], [-0.3230628560399374, -0.0676380410711113, -0.10662986636703371], [-0.7493694340712421, 0.09831902879687139, 0.11659598089167891], [-0.5640365221265539, 0.5297498177170926, 0.05886594738781721], [-0.37327189521752796, -0.11430769805618689, -0.3009055933211696], [-1.1071920777135966, -0.14330666934264485, -0.7840274059430012], [-0.2731489796370822, -0.06694898511615414, -0.10408910108834468], [0.5083895973342828, -0.3496285342078452, -0.10073175308094523], [-0.45417889140932166, -0.2632728537632709, -0.5612684712269014], [0.09112507893877395, 0.3943276968500881, -0.5638935687269434], [-0.4038999181945115, 0.3442040183355743, -0.2744329891292672], [-0.10716568450514219, -0.430590552031863, -0.27742781142902134], [0.2444940221072409, 0.1736256455816215, 0.13352310322397712], [0.04517995914812718, -0.6544956850491566, 0.017719022459637], [-0.1293707697640674, 0.4479347074831689, 0.18745510144178393], [-0.24204684502541915, 0.3986898324216564, -0.12771395014699877], [-0.1415238656144087, 0.09802489446385983, 0.7348334387468176], [0.053114901268234524, 0.3133358542160795, -0.02081000406056793], [-0.4748346292113171, -0.3298336021286843, -0.06791212079050843], [-0.38752455484704096, 0.6469577214344424, 0.08996808199948023], [0.973396437432808, -0.1321141380623483, -0.3186847796216499], [-0.3086857549618426, 0.3227029014366016, 0.5611347738028052], [-0.04926390123340309, 0.12944276068473456, 0.32184672370152423], [0.2422597324622492, -0.39770664213368767, -0.694844539199655], [-0.3970479252095831, 0.2958549160155061, 0.22473200016324213], [0.12464610848485372, -0.08722779902637076, 0.6549636260334931]]
| null |
[]
| null | null | null | -419.303257 | null | 1.54116 | 0.641553 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:20 |
8451245477935132370938891745581624407244878434814131776394671145972529944699237774281254022666921135447538957499701958961412566263442572110983113979300518
|
PO_8451245477935132370938891
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3173798198388588901584483709550332085932970311471840949040143981987802444707628396207712862998847007151307070990444003894979806817979665988921710716291698
|
CO_3173798198388588901584483
|
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 |
[
[
5.23397328806,
0,
0
],
[
2.61698664403,
4.53275555359,
0
],
[
0,
0,
18.751328785530003
]
] |
[
[
2.2904791432600002,
3.8237800843,
3.9003519962
],
[
5.61167866358,
3.08755199951,
6.31371133063
],
[
1.33768007945,
0.51567769473,
6.290692131129999
],
[
2.92404159828,
2.77313090142,
6.25733810482
],
[
4.17468264477,
0.78218181547,
6.210892239530001
],
[
2.61608175136,
1.4508022467400001,
8.25932053122
],
[
5.42856754627,
1.56954956554,
8.40345776248
],
[
4.02726980788,
3.80151760791,
8.3607320115
],
[
5.17891771298,
0.16412953832,
10.3900199711
],
[
3.96145077262,
2.3915678255699997,
10.38971834021
],
[
1.47618157566,
2.4048977942,
10.43591020054
],
[
5.13268881026,
3.17741154588,
12.30738170343
],
[
1.28565139681,
1.06800089671,
12.53461030723
],
[
2.74025842618,
3.31388100241,
12.412349253150001
],
[
3.83795144436,
0.9480205955000001,
12.51390890299
],
[
4.14184192015,
4.19996143006,
14.6139107851
],
[
3.52122842632,
1.59527815128,
4.00629852337
],
[
4.80992259088,
4.09832240367,
4.17112128356
],
[
6.03699938556,
1.6606103437000002,
4.28651891195
],
[
6.5565824065500005,
3.8664317505,
8.41675068872
],
[
2.4774320855900003,
0.10442778918,
10.45570142034
],
[
2.74861942278,
1.86617973289,
14.512038920830001
],
[
6.83008224723,
4.07907094441,
14.93260234158
],
[
5.40470166357,
1.77875969249,
14.49434853372
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
774978222213850975882167161991400057158122545856092222993556736471536766591697954961223852283351805216604960630546805529738102334414835799969316353010259
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.4096535354184037, 0.2650129771599687, 0.6563777334037411], [-0.3212106324953436, -0.5233518817532293, 0.1008407679036698], [0.649377644810583, 0.3591616747667636, 0.5243366147037837], [-0.5199785928991106, 0.8271885339872763, -0.25013862450840857], [0.18389772151910216, -0.7263354247829208, 0.3924075961517224], [0.6093656053246345, 0.47877664633870626, 0.29394972772213573], [-0.7269617457927251, 0.025968153526370323, -0.45459592452832925], [-0.557321826111755, -0.5648016827690734, -0.14503393721779492], [0.1388499171324854, 0.1745209041022039, 0.3775435279174004], [-0.1598229292062783, -0.5247305078840055, -0.4598579466082372], [-0.504731430122667, 0.03644694625033813, 0.018544861163861767], [0.870206194411079, 0.05649693187700556, 1.162853400690001], [0.18477909607641305, -0.3613558551845264, -0.7126036708865209], [-0.6835116256240575, 0.04381675964320821, 0.3783349138238773], [0.31679656061672257, -0.3443197180295037, -0.3080707468110002], [0.1915488137234361, -0.7003384748882836, -0.1881498138262221], [-0.024050109711452276, 0.631894649726562, -0.6198875926010026], [0.07509784311481534, -1.043071307337938, -0.5432424589127051], [0.07753782110457032, 0.5879858445490721, -0.8541882145626348], [0.7815504040511889, -0.04490793631217768, -0.4226206428931459], [0.48677278074138064, 0.507333901904785, -0.18045604129034976], [0.35411099746110003, 0.07081592599770473, 0.6532903513488435], [-0.4986235147249199, 0.03628188135366556, -0.2062478170610855], [-0.5140264864225218, 0.7315115719788899, 0.7866123942158144]]
| null |
[]
| null | null | null | -65.709749 | null | 1.453506 | 0.830033 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:12:06 |
11861469969678864859378683770922666984721830608794615628788626387286175182696113662507413633641205219435549332502299498941480293120854124787338315940875919
|
PO_1186146996967886485937868
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3178051321999382280667453486060886369473989198581094957500878315305603555302081470446272392247227999097686968343679276722180342721585975361282707256146098
|
CO_3178051321999382280667453
|
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 |
[
[
8.13656734253,
0,
0
],
[
6.50925281567,
4.88193828881,
0
],
[
0,
0,
15.881353201340001
]
] |
[
[
8.14792877272,
0.02223072577,
4.0201576690000005
],
[
7.30416133799,
2.42293214636,
4.014447849170001
],
[
8.9347303034,
4.3185923299199995,
4.61612209817
],
[
9.74274124824,
1.8938980241499999,
4.60119930677
],
[
11.37183910159,
3.77436024427,
5.21309196364
],
[
4.04721978078,
1.36266252562,
5.1894906694400005
],
[
5.71210058287,
3.25314206635,
5.83167870956
],
[
6.51357089999,
0.8351206825499999,
5.80980253238
],
[
8.13363041018,
2.70155971217,
6.425198340990001
],
[
0.80713251102,
0.29513259644,
6.40378783957
],
[
10.583121950170002,
2.1796483123800003,
7.02194066035
],
[
9.763881869390001,
4.59989223958,
7.04968011869
],
[
4.88210762545,
1.6380674035,
7.63614052894
],
[
12.22733839041,
4.07661027136,
7.64460206917
],
[
7.3377005762500005,
1.0786214791,
8.260458261770001
],
[
6.491271381210001,
3.50726873706,
8.2397621493
],
[
1.64190922852,
0.54146978171,
8.841711570340001
],
[
8.96947077345,
2.99445918167,
8.87008074931
],
[
10.58321191026,
4.8652004203,
9.472929771250001
],
[
3.2360126068599997,
2.4223976775900002,
9.445259105920002
],
[
13.02994114631,
4.3228998307,
10.04474256214
],
[
5.68074155385,
1.89563901648,
10.06693095375
],
[
7.310580255,
3.7763181991700003,
10.67844789495
],
[
8.14687041872,
1.37867012987,
10.65973090446
],
[
9.74776842974,
3.25529052497,
11.29110785847
],
[
2.43134076889,
0.8097889795600001,
11.253790296430001
],
[
4.0552315205600005,
2.6883884966400005,
11.87147744145
],
[
4.88316068768,
0.27245736199000004,
11.86316936255
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2875069355596283560051589679119240793707907765445444593846944641816308015277661428850859228741509509285126048367521684085520687577668793169920285327746747
| 1 |
VASP
|
DFT-PBE
| null |
[[0.03768519008581337, -0.11782908251853506, 0.3652438791214152], [0.10760380067948806, 0.15500879349709257, 0.38483363707667473], [0.017066990406737245, 0.06481908230612986, 0.047104173613388124], [0.06995717715831783, 0.017492765280397338, 0.026267944288862873], [0.0733597766015652, 0.16692483353009416, 0.0647038968330624], [0.06887885601089608, -0.11139412265261432, 0.13740804183569447], [-0.2653770455301998, 0.039234023321881244, -0.3464835594164139], [-0.2675650552976197, -0.23511000559827586, -0.1680396643587114], [0.006398964405587173, 0.12940573678267714, 0.08131014534752978], [0.05538518637355977, -0.1780746844788523, 0.17411364117957248], [-0.011832222032510517, -0.06777996602899798, 0.025877136433812547], [0.03764096709168926, 0.09877308581793645, -0.11092875277258729], [-0.007330218386503147, -0.1396690709655054, -0.038129991131364074], [-0.1387547862730324, 0.02736117784127997, -0.1107318061824764], [-0.051205084987107, 0.04301406087776932, -0.06661885532280899], [0.226319914184815, 0.08502796217912696, 0.047073834582535536], [-0.14524785309634877, -0.07454711257171152, -0.012118128831731544], [-0.16782214893412417, -0.06580895746530338, -0.11707472051411558], [0.06120308120519053, 0.06833789566416851, -0.053992162058650116], [0.1438337457261009, 0.08841204967134564, 0.08286514923394056], [0.04611892644197178, 0.11273006845185216, 0.39139663793721063], [0.18998403964064908, -0.028155134852066416, 0.22060177820039448], [0.03355599656468954, 0.14192701477014483, -0.09335268371256081], [-0.04374579716426487, -0.16601466260451642, -0.006769203426161167], [0.10967508231125479, 0.013727125908642687, -0.04870700003995637], [0.03053392055925432, -0.013676218043313763, 0.030322061564148094], [-0.11705518012136304, 0.058608836956863045, -0.48717078768849775], [-0.09926673784536842, -0.11274703774029513, -0.4190036133504828]]
| null |
[]
| null | null | null | -96.936644 | null | 0.504452 | 0.225872 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:26:41 |
11228098619658074018491796822833127956152158666028014307323336381092409636517634707474308608372912197138797050265464811831573905632008789620154742561873602
|
PO_1122809861965807401849179
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
317975001321974474544104738610837160551270179716016402219366184190150051153365405006204035196292580021163847279557341894479665997220696117974185298695352
|
CO_3179750013219744745441047
|
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 |
[
[
5.1036052423400005,
0,
0
],
[
0,
3.60879134451,
0
],
[
0,
0,
24.58403409847
]
] |
[
[
0.00727089198,
0.01431952962,
4.01352178942
],
[
2.5464579334699997,
3.58519005031,
4.01522044759
],
[
1.28302138712,
1.7821781759100002,
5.26720031189
],
[
3.8101802354,
1.7924812521000002,
5.25916740503
],
[
2.57067836476,
3.59031777544,
6.53318219961
],
[
0.019669509090000002,
0.020902491500000002,
6.539341819890001
],
[
3.8311885623,
1.80827189378,
7.80219097977
],
[
1.29136121664,
1.8266025850599998,
7.819209312090001
],
[
0.017849140210000003,
0.00448742096,
9.124350297809999
],
[
2.5640001510199997,
3.5843274918,
9.10351130755
],
[
1.2798092827299998,
1.81695039658,
10.36030139078
],
[
3.81890107236,
1.80275257767,
10.35579809451
],
[
2.5392875851200003,
3.6065105916399998,
11.66236256636
],
[
0.0019579549,
0.00781065252,
11.62970176192
],
[
3.83741168382,
1.78532148729,
12.91071227644
],
[
1.27887263944,
1.8077691756299998,
12.91120970282
],
[
5.09404830572,
0.017309379670000003,
14.20568248022
],
[
2.54681777383,
0.01401260696,
14.19356961869
],
[
1.29413939589,
1.81996141371,
15.497657542179999
],
[
3.83373919544,
1.80498041284,
15.483470306810002
],
[
2.57603892777,
3.60735198307,
16.74053027031
],
[
5.0925877772,
0.02005051653,
16.74527169623
],
[
3.82989207865,
1.8274598518,
18.03474904275
],
[
1.28250808543,
1.7818606697100001,
18.03545813993
],
[
0.02129937425,
3.59727116122,
19.32141116763
],
[
2.5446693152099997,
3.60476959931,
19.305858655599998
],
[
1.28195244958,
1.82239033614,
20.58586902559
],
[
3.83953897536,
1.80124971499,
20.581519190650003
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6348666651759252246312174310478081822455397604785871809750441330211589195883294625332849391686098371650280635894813892161156794310751209050162391730126339
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.05826585164197019, -0.1157418600400492, 0.18364163952987184], [0.029858234346706786, 0.033775054651862486, 0.11558502267716717], [-0.08312483076920425, 0.14613899785003592, -0.3820419320173744], [0.18980303389725733, 0.057320713697782695, -0.38987762951113347], [-0.05645270888288144, 0.11651576243722123, 0.09865995722831661], [-0.05384612333386815, -0.15320490671351816, 0.07854569399391063], [0.1099908139204665, -0.059812113773728526, 0.0841841257447354], [-0.05942387702298774, -0.17975670091815443, -0.024813727691386133], [-0.08306106738232763, 0.03261908615429257, -0.2764446211410526], [0.010317841594190504, 0.23709695500868966, -0.07201097528077967], [0.004696893352670624, -0.11487282678342413, 0.05606601479472638], [0.04645676954824555, -0.019627810299040697, 0.0673300227748282], [0.10661495396203836, 0.008042928501108083, -0.0974057725461222], [-0.05986096475560981, -0.059419763256092474, 0.16824586692433663], [-0.040178132824344924, 0.19477709229449655, 0.028319171307015174], [-0.05050111662715451, 0.036969908866898896, 0.10066181904372572], [0.0973810899447506, -0.11941391121493654, -0.037539151361031406], [0.012316103863566248, -0.09232372776788225, 0.06266912488249116], [-0.10461617747180071, -0.023872189293231993, -0.1646627759585594], [0.01811702940675404, 0.08390284693327155, -0.1305200533904325], [-0.17212772021088255, 0.04479120817652449, 0.14039566504338183], [0.18516784704801573, -0.10929095932740929, 0.14059569695866417], [0.04072474960055347, -0.14666710267521574, 0.04514087836262215], [-0.02557580300873427, 0.15205408042456736, -0.03341715693197429], [-0.14859594512823388, 0.10318407237138602, 0.3326078236786797], [0.14672109586571613, 0.04993598789991727, 0.4207118550537422], [0.030943754586195256, -0.09239469024682559, -0.23791199507481436], [-0.033479891877127105, -0.01072716140026953, -0.2767145870935545]]
| null |
[]
| null | null | null | -100.735946 | null | 0.448352 | 0.217073 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:16:17 |
5510711770394455024963539583335655190401145066689638051549254711966205092223227263051625869039886611125182195437959120326297884605497538296803223085518742
|
PO_5510711770394455024963539
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
318961290058382402207738778531089898989690993898697162769470146189588047452930226759099319253017067736908681918171137223644045135020575576730845110819990
|
CO_3189612900583824022077387
|
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 |
[
[
7.25757259491,
0,
0
],
[
0,
7.25757259491,
0
],
[
0,
0,
7.25757259491
]
] |
[
[
7.244290252210001,
0.0013388178100000002,
0.00336027395
],
[
1.80139788455,
1.82796256995,
0.005958533019999999
],
[
1.8148125215,
0.02326791269,
1.8334025095100002
],
[
7.23366966982,
1.8085682329,
1.81539990797
],
[
7.24033200825,
7.235447704539999,
3.60816162388
],
[
1.83301091853,
1.83042853477,
3.64022975008
],
[
1.82981998122,
0.0224900225,
5.465329472460001
],
[
7.2420518335,
1.83512762653,
5.45874121881
],
[
7.23370142044,
3.61106151384,
0.01589118531
],
[
1.8143997634400002,
5.45240167835,
0.01669024258
],
[
1.79213199528,
3.60607137473,
1.82632741302
],
[
7.2336379192,
5.46282117348,
1.81434155397
],
[
0.019579548999999998,
3.64285975977,
3.61744868023
],
[
1.8011809219800001,
5.45528040123,
3.63965823892
],
[
1.79778889741,
3.63326048899,
5.45329069571
],
[
0.01101217337,
5.46138181204,
5.45924922873
],
[
3.65370788827,
7.24732772819,
7.23306111627
],
[
5.423259900960001,
1.80292191431,
0.022717568610000002
],
[
5.41830151247,
7.23569112596,
1.81626775825
],
[
3.62990021504,
1.8310794224800002,
1.80235040315
],
[
3.62074016117,
0.0117477294,
3.61790906422
],
[
5.4656893128199995,
1.81061085612,
3.62410043512
],
[
5.44866039696,
7.23879739495,
5.44768141951
],
[
3.63649905223,
1.7990112962800002,
5.454719473610001
],
[
3.64940038749,
3.61288188272,
0.022008471430000003
],
[
5.41901060965,
5.439648512650001,
0.010969839209999999
],
[
5.440590447710001,
3.61241091519,
1.8062081034800002
],
[
3.63217038437,
5.4430617043,
1.82859229058
],
[
3.64303967995,
3.60961156886,
3.62767767164
],
[
5.4500891748599996,
5.43447845336,
3.64187019878
],
[
5.46498021564,
3.61183940403,
5.4601012037
],
[
3.63329223961,
5.42195812554,
5.4474909157899996
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5040361445234498558228043499158243411192483607770313302247543577463051714621656981017595220210248947607813553536953751801659605811884861648839241146667083
| 1 |
VASP
|
DFT-PBE
| null |
[[0.06043380679577569, 0.02328494906893269, 0.02742391278643278], [0.0668168303546437, -0.0883719404441168, -0.004055145717009037], [0.015304755512977422, -0.08215912399054043, -0.14699980357287043], [0.12010091028644604, -0.06106989800195627, 0.05039878667563476], [0.12720384305198573, 0.20267912427944176, 0.2074829755713893], [-0.1777291280596499, -0.1112439701609371, 0.022357808854911985], [-0.13568694461088732, -0.095471787884485, -0.12068609362729772], [0.09521210634922131, -0.2078948664817779, -0.11846877327074903], [0.12156695396374669, 0.18369306161606264, -0.011960777247987596], [0.015521242495840826, -0.07659319738124473, 0.019734768238317626], [0.10789587812905199, 0.20516178260073514, -0.07240589690272527], [0.1421599568205893, -0.14504782118106643, -0.061154744444171155], [-0.1399359515928358, -0.04972721422998248, 0.0948968889608715], [0.12749797738499727, -0.04774797813249735, -0.04188380342329483], [0.12492584463373184, 0.0051298673183974314, 0.029048850710063082], [-0.03905713134538478, -0.10372914648500887, 0.00924003466763066], [-0.2296978310266908, 0.032000992678278765, 0.20342011654145167], [0.11777200400286325, -0.04676478784452864, -0.13395299186453247], [0.047951095372951134, 0.12684594533209753, 0.024139069920562414], [-0.04336784483076225, -0.1680226950702684, 0.10105005579446649], [0.06618485291535837, -0.06327487705781917, 0.13232599705745451], [-0.11410406659487117, -0.013769806240181079, 0.06730688283604233], [-0.005585981222910114, 0.1017977329276812, -0.08424171848126914], [0.019057025142322458, 0.1427040024924883, -0.05346714255864172], [-0.222791844851262, 0.1251947821445099, -0.14457370954638699], [0.15263103623162846, -0.05048311889698772, -0.06974891770924496], [0.04233683200263606, 0.1449331499288609, 0.15542171284920497], [-0.1354987397754289, -0.06737887375670949, 0.005246081233188713], [-0.055628927062104316, 0.11250483971433631, 0.07967697989010895], [-0.08330789339604362, -0.05287784545089478, -0.00387002620672204], [-0.12163174579234713, 0.10604673990962968, -0.09995013737084459], [-0.06654789284386564, 0.01965609244644565, -0.0617507264231229]]
| null |
[]
| null | null | null | -119.29434 | null | 0.316716 | 0.17429 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:48:00 |
3074304771827868193785924479695559146246300130205814685594176326400253569476765981468966502080140103410851366783988103087828091074101876270331176850189708
|
PO_3074304771827868193785924
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:39 |
3207329704504735414854166698606439276589053230632070673003766815315106021823550161958185027172580403422147256557318016020818789244184593495283436730871423
|
CO_3207329704504735414854166
|
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 |
[
[
7.67108208625,
0,
0
],
[
0,
7.67108208625,
0
],
[
0,
0,
7.67108208625
]
] |
[
[
1.28683146152,
2.17312885174,
0.06210950449
],
[
1.6044487886899998,
0.41873246833000005,
1.90093078648
],
[
7.51840922998,
2.2754081823,
2.37659740824
],
[
0.8792381690400001,
6.9068711217,
3.9078398507500003
],
[
1.57097834344,
1.57455028819,
3.9561695861599997
],
[
6.951427825100001,
0.90989868442,
4.9024280222500005
],
[
7.36194746639,
3.59257736123,
0.5814702711399999
],
[
2.96997945365,
5.29981878217,
0.00785827845
],
[
0.4077308785,
5.534969165660001,
1.67247978381
],
[
0.013499305270000001,
5.62567010346,
6.67113864351
],
[
3.68610939598,
0.08758937704,
3.36051737142
],
[
5.41426918373,
3.15910202168,
4.14591129128
],
[
3.8126673673000004,
3.92986948926,
6.00103122487
],
[
5.44632143462,
4.28238074781,
2.1670697750900003
],
[
3.92781099073,
5.80145741109,
1.9262519059299998
],
[
6.9582700837099996,
0.37810225827,
0.12311832082
],
[
2.17034008895,
7.64070203468,
6.34501744195
],
[
2.4005215004100005,
3.58160223025,
1.86868803187
],
[
7.531649238520001,
4.66529851678,
4.03892228542
],
[
2.71956760548,
5.44588221771,
4.13660835962
],
[
1.51020765676,
3.77168260865,
6.05385896478
],
[
3.72608871833,
1.31051742404,
7.51556225772
],
[
6.125451321110001,
2.34621735667,
6.82292248242
],
[
6.211537835470001,
7.40259884353,
2.9205807807
],
[
4.57516909014,
2.00905223112,
2.23461921914
],
[
5.30478246243,
6.00722259577,
4.71373937936
],
[
3.65567113494,
1.8095419185800001,
5.16014780479
],
[
5.2563786422400005,
5.7441210831400005,
7.4658407868
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11076257483845264035244143910381889976656162830768526235298412185200738670239382625666421313504967270320370831978921265276622350749762031231373468280234014
| 1 |
VASP
|
DFT-PBE
| null |
[[0.8091393817342942, -1.742598855926992, 0.17475590303609598], [0.024332931185501852, -0.2866246515442517, -1.0507481105853675], [-0.40817566466127925, -0.677529694337478, 1.13056341588733], [-0.3648366161987838, 0.15419169654752024, 0.26739999040094714], [-0.0108922262969421, 0.4972428317106961, 0.5486685174475617], [0.08562497259980253, 0.2519450823962925, 0.3091506106210077], [-0.5892965935260764, 2.2156784493366164, -0.3913488153970532], [-2.078095572407873, 0.1829659533173243, -0.8209824024049048], [0.23536197382061097, 0.9046744187847939, 0.12479986052256431], [-0.08357991623199312, 0.6108537604989971, -0.10188875002023896], [-0.3390777505632102, -0.40436785917884804, 0.43839076828615037], [0.7115834566964948, -0.16428893739195208, 1.3586779608802049], [1.602502981646103, 0.7386057629897772, -0.18750292398194143], [1.807636996320295, -0.5146888028926597, -0.7102716792777666], [-0.8665804231137635, 1.7056397456981935, 1.214772224233437], [0.6398043950244358, -1.1229920279165917, 0.44582845883279243], [-1.0798103310378402, -0.8668313628943747, -0.5083258339474062], [-0.2206706837958902, 0.046780214470385884, 0.14962078730601716], [0.017303017782353165, -0.48512058911206923, -0.0745887644615261], [0.2510508523174339, -0.5459704005851288, 0.24085488106751565], [-0.8021506060000981, 0.2808499512650212, -0.7241474150155008], [0.5260217164682573, 0.27065192313165537, 1.4279229421447797], [-1.1625644085656086, 0.45812090853671084, -1.3508823726136747], [0.16731975515203973, 0.07881617416727442, -1.1192294738700084], [0.10358773574798408, -0.36122781418991123, -0.6239437667597355], [-0.2106701164734971, -0.4844577584210694, 0.5437798197133993], [0.24414486614200512, -0.7300614691483085, -0.6604935571824552], [0.990986390456106, -0.01025510664903769, -0.0508338175248092]]
| null |
[]
| null | null | null | -62.026866 | null | 2.325867 | 1.207871 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:49:39 |
5076715766964977944535621216115810932299323387020410313022619622133913227605618864694815991608675978703128377026373005447062347397679340287480628236409662
|
PO_5076715766964977944535621
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
3210145845471665873237460838025308570017842059498886199961205940237484417873406798752855034133554968227006943762400796559759878821675085147787183645838280
|
CO_3210145845471665873237460
|
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 |
[
[
7.45269073835,
0,
0
],
[
0,
7.45269073835,
0
],
[
0,
0,
7.45269073835
]
] |
[
[
0.09163228932,
7.42251177404,
7.4450176718500005
],
[
7.41013961578,
1.7216985365800002,
1.8283594527
],
[
7.39288844558,
7.4500607286600005,
3.5379186688999997
],
[
1.70727846333,
2.08003074213,
3.63040822496
],
[
1.8729426149500001,
7.4440704450199995,
5.49801144398
],
[
7.4443720759100005,
2.0214402646900003,
5.69971784107
],
[
7.31760243379,
3.7819274753700003,
0.07364027132
],
[
1.81082252692,
5.491269729000001,
7.38613085529
],
[
1.95253083575,
3.78507078675,
1.71893094087
],
[
0.06784049140000001,
5.54999250069,
1.77557933872
],
[
7.36485793989,
3.87395135567,
3.5903601095999997
],
[
1.7753623761500001,
5.52441208451,
3.7624220111500004
],
[
1.95194874105,
3.6312496163900003,
5.59297225663
],
[
0.03903738729,
5.3987695894,
5.723948855900001
],
[
3.5743683806599997,
7.2685106835,
7.45233089799
],
[
5.46686937753,
1.69592232491,
7.4227710707700005
],
[
5.436960293489999,
0.08645164648999999,
1.83868898774
],
[
3.6608411942299997,
1.7939999900899999,
1.98032850356
],
[
5.90040821832,
7.42562862657,
5.56261866391
],
[
3.6306992723100002,
1.8042818992,
5.65990256359
],
[
5.47357934189,
5.753032423820001,
0.04523934173
],
[
5.69193893917,
3.90986130689,
1.83241824029
],
[
3.89854750263,
5.54694973294,
1.9407778145799999
],
[
3.77457191507,
3.5657480873300003,
3.60818808273
],
[
5.64998049484,
5.70878264308,
3.7404876245
],
[
3.7610196921,
5.59567105933,
5.52729080739
],
[
1.7994081790299998,
1.8278514427800001,
0.020727863090000003
],
[
2.0225621199300003,
7.29509124421,
2.06883864858
],
[
3.77044962624,
0.09587099709,
3.96309122132
],
[
5.70685114703,
1.93397259836,
3.63927193971
],
[
3.70687959323,
3.72176005047,
0.10611057204
],
[
5.564370239780001,
3.93733088496,
5.55745918816
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5621584240160129195690691181735204951863470030970408387536801760392004887912579108279153664246530469453674423822677303235855492944827002399926441939063377
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.14223708994987555, -0.09784697404563955, 0.07270980143211309], [0.1221120280773695, 0.6870515220374344, -0.4882917891674579], [0.4529308773774701, -0.16169983535224366, 0.5906993880373624], [0.06774911277728349, -0.5106418847094413, 0.28271965831891993], [-0.7695577451097629, -0.06878475359316684, 0.21367882273652272], [-0.1288159254540683, -0.2324360571163526, -0.4124935772387234], [0.3369000252130285, -0.6135374791772967, -0.15627377681738702], [0.355176977307836, 0.30949256749417675, -0.004801794408499922], [-0.6751015434275469, -0.1437406717500955, 0.8409583402274574], [-0.11330393893374183, 0.6953633880493205, 0.13311686874306952], [0.48506659592156887, -0.4499489105992638, 0.5198736918432814], [0.35710890508602555, -0.25256677541833966, 0.2040839756741753], [-0.19109372826064724, 0.476764500106059, -0.10555977275340249], [0.16534977503006895, 0.7978656035578161, -0.6495637927625939], [0.06601773113523816, 0.6699793894220781, -0.08697994457093096], [0.2604497812313943, 0.3846865699101689, -0.0015827718129538188], [0.3671629513780571, -0.43659870858239985, 0.10586367728279031], [0.011826051382167616, 0.08637779194163632, -0.6580237543827095], [-0.5567155597155651, 0.12291678372625602, 0.09935415539189285], [0.44588193780243085, 0.3593550218108411, 0.06991912481453662], [0.7152004862391579, -0.31375494421853484, -0.29918295343377677], [-0.5627766810148785, -0.8152735223959986, 0.08117387681912408], [-0.8024725082596529, 0.17106482568931805, 0.21216187119389315], [-0.1397009526589437, 0.7591643130488719, 0.5519183932948224], [-0.10970490712124549, -0.19071269060197318, -0.15345173272723417], [-0.4365817392939569, -0.03860821653293881, 0.04340486873281965], [0.13810172577840882, -0.05471721347394085, 0.09816270565485126], [-0.4989027366529361, 0.24204067437507626, -0.5876958239829558], [0.31725884517157815, -0.35317254438811735, -0.5839245281817201], [-0.04938577157767536, -0.09967502920972364, 0.4026565321504172], [0.6771676828506945, -0.004141020600947727, -0.4943765646264191], [-0.16510911966669584, -0.9242682905069488, 0.1597478529604397]]
| null |
[]
| null | null | null | -102.857378 | null | 1.08795 | 0.668438 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:10:30 |
2058185623299224060132920990983372840695412584181210728333785110729384504797744810883694735831048127328707688522168813231719676038099309115978081453451912
|
PO_2058185623299224060132920
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
3219592715689150711087795793589947597422402177114320281045318084502530252519644251569080275733160466078002931631572390562500677183795326547406623642565133
|
CO_3219592715689150711087795
|
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
]
] |
[
[
7.31875074788,
7.32261903175,
0.02389234155
],
[
1.81781824686,
1.84837821861,
7.33748890545
],
[
1.84712936089,
7.3149195064,
1.8166117233
],
[
0.00266176031,
1.83026978167,
1.81107124011
],
[
0.02110887053,
0.00885842298,
3.6550519978500002
],
[
1.82007254088,
1.84080040397,
3.68184952113
],
[
1.8193475683900002,
0.01862173863,
5.50990205117
],
[
0.0227016933,
1.8482194655100002,
5.51350045477
],
[
7.3374624466,
3.6912688717299997,
7.31378177585
],
[
1.84954240801,
5.51823129715,
7.325137914270001
],
[
1.84943128084,
3.64888179403,
1.84662135097
],
[
7.3336417886600005,
5.49591061129,
1.8389694515500001
],
[
7.32331225362,
3.67627199555,
3.65090854194
],
[
1.8320107740000002,
5.503409049380001,
3.67172107335
],
[
1.85204012345,
3.66524923864,
5.49289959416
],
[
0.007360852070000001,
5.49230162415,
5.48704160477
],
[
3.66710135814,
7.331001195430001,
0.02307740897
],
[
5.48577157997,
1.8196703663600002,
7.312681087690001
],
[
5.48398825348,
0.017679803570000003,
1.83701149665
],
[
3.66883176693,
1.83833973092,
1.8377788033
],
[
3.67393832498,
7.33404925495,
3.64526222335
],
[
5.50565805163,
1.8592104718,
3.6893902933800002
],
[
5.48234780478,
7.33622946419,
5.50163101466
],
[
3.67249896354,
1.83639235956,
5.5151885294000005
],
[
3.68569134615,
3.64749005852,
0.0006403041699999999
],
[
5.52463963062,
5.49919150869,
0.0153990507
],
[
5.47817259825,
3.6607194835200003,
1.8213213986
],
[
3.64929984386,
5.49186769901,
1.8301480709600002
],
[
3.65337979853,
3.65221031736,
3.64680212842
],
[
5.5124897267,
5.49600057138,
3.65554942423
],
[
5.49866762346,
3.65735920957,
5.51017193144
],
[
3.6756422749200004,
5.50126059076,
5.52106768587
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4863400318489337821383342153557135861659418131291390235147793543524552139961028023193081005626686854835489301314372972589994771904046842953445993223015601
| 1 |
VASP
|
DFT-PBE
| null |
[[0.06659005895454213, 0.05058184930247411, -0.15134908362289104], [0.08673311855721497, -0.07412905101098005, 0.023911784299598938], [-0.08829892108172581, 0.1449640031805754, 0.09418109352109512], [-0.05976583389615677, 0.05377310397147717, 0.07796411019909232], [-0.1451686630836149, -0.006697212505494001, 0.04751709296550051], [0.06521503236979927, -0.08174517619670423, -0.1030580882602185], [0.10071992600112134, -0.09351414906320002, -0.01203996726072148], [-0.16459078503789226, -0.07684310872013218, -0.03703675757894698], [0.03542981738548347, -0.0874329731502722, 0.14333597993177363], [-0.09516376958820191, -0.1464896964778574, 0.01981292980932769], [-0.14551010573592202, 0.11041967411929804, -0.12437511409062804], [0.051807751837263556, -0.002695031537261522, -0.02456998700284159], [0.06379989655782756, -0.06747811838305781, 0.0483629862833397], [0.0425738878199758, 0.003994981876165762, 0.010828977130927378], [-0.040440899684780075, 0.06461802194912371, 0.038864812743031066], [-0.05174913065900601, 0.10062890890856357, 0.03417306159897952], [0.0036998191014303854, 0.03995496097027671, -0.1361127194845474], [0.14484676082406028, 0.036163096334564736, 0.11621700011645249], [0.10608376381168708, -0.06350679066653982, 0.048350130761791996], [-0.03963820091934118, -0.07287795165395711, -0.014256773396408259], [-0.057828763909348116, 0.018728952232424947, 0.15751613441975754], [0.032176856213051414, -0.1465277488216386, -0.09252787345005985], [0.14681365562085963, -0.039762128147061086, -0.04861495450567478], [-0.08737075242598129, -0.07605789346399817, -0.09918703361177264], [-0.12124505170419207, 0.12422599004067462, -0.012745992504121608], [-0.13778393728574947, 0.024978792588058706, -0.07311500747129684], [0.15737472368273278, -0.008710901400726995, 0.021667210237369106], [0.1157727132917637, -0.003553780376648421, 0.010665969117702439], [0.10081711374402202, 0.11315275800034079, 0.16780775074999074], [-0.09936701091344055, 0.03608493476355467, 0.05413871500429399], [0.011853819308710666, 0.11313784559534544, -0.0646298490289476], [0.0016131108438064098, 0.012614866184334984, -0.12169499495836185]]
| null |
[]
| null | null | null | -119.18939 | null | 0.226113 | 0.143996 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:04:44 |
1939001409074670551063983043602235518914477757951831746625459611362469342501074855152584925508682782968034155023282313407406256902144398221318863236003319
|
PO_1939001409074670551063983
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3220439193181410004114293083038160628995465290147813477251179101542074087881514490049625244658195914408516835569945766479274044654861645497056535246835623
|
CO_3220439193181410004114293
|
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 |
[
[
7.37754760435,
0,
0
],
[
0,
7.37754760435,
0
],
[
0,
0,
19.28911549532
]
] |
[
[
1.95767972796,
7.27769190445,
8.70480818867
],
[
7.23762262201,
1.78397737771,
8.63408897439
],
[
2.06513970135,
1.6316008605599999,
6.939150918699999
],
[
0.16152069571,
2.04025779881,
12.33663989976
],
[
1.8142515938800001,
1.8385725688,
10.379002505959999
],
[
1.6620391216000001,
3.68742175494,
8.48499864641
],
[
7.3400024962,
5.44063807364,
8.60024810524
],
[
0.30080008211,
3.6450875949399997,
10.55964236668
],
[
1.83131755213,
5.53991167884,
10.320819494810001
],
[
3.79624171322,
7.33311790343,
6.53065802532
],
[
5.21602889599,
0.07295763299,
8.64881067853
],
[
3.7398684874100003,
1.9006291555900001,
8.723509303850001
],
[
3.67404945215,
7.27490843343,
10.52944752706
],
[
5.84879229374,
7.34544243576,
12.36682944761
],
[
5.42330752689,
2.08835998811,
10.59112839818
],
[
3.87271837326,
3.90908870847,
6.60743102448
],
[
5.3645212539600005,
3.5813482252899997,
8.6668079883
],
[
3.71338847033,
5.40011899075,
8.69755846377
],
[
3.68525742101,
3.6492892603200002,
10.488161137519999
],
[
5.52387232397,
5.49692133936,
10.473471184000001
],
[
7.18678987939,
0.39904179216,
6.67807086221
],
[
7.25684762242,
0.11959929376999999,
10.44966880254
],
[
1.8161195886900001,
7.34888737803,
12.48268745999
],
[
7.36025939176,
3.26776851863,
6.49782788424
],
[
1.77136179803,
5.80198129632,
6.67774806424
],
[
1.76329184878,
3.8097092678699997,
12.55046974192
],
[
7.3295988763799995,
5.449559997860001,
12.287357645750001
],
[
5.195301032900001,
1.82472929848,
6.59494244728
],
[
3.65683003257,
1.71369738034,
12.277657831339999
],
[
5.6556215216600005,
5.577800752040001,
7.06837065033
],
[
5.6973788787299995,
3.4934201749700002,
12.79128761108
],
[
3.89078976781,
5.63172918011,
12.45059816671
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1606393025304050400722057340090530699917756516563095809049541076261268632586288608411764738535547250172037729505294439164559252787370123416428888744700071
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.1960096797004908, 0.5401288515938503, -0.2966565863392212], [0.19573868530626512, 0.5313325895300465, 0.4630718269951642], [-0.28419392953001105, 0.4404327393287883, -0.15662087589917517], [-0.10576494687730392, -1.1558270868328857, 0.0693941053145282], [0.44058289182046556, -0.4409269055770822, -0.002880151047548518], [0.7219645474567, -0.20094877107912026, -0.3492495534326187], [0.5275078147591723, 0.27223675182805684, 0.7132916983997543], [-1.2536190392463011, 0.4074907224732173, -0.7970665043384106], [0.041216858965399734, -0.20627969875452384, 0.6153516503781092], [-0.36302398766055705, -0.8760626558073529, 0.5125064495547208], [0.9902844789796011, -0.20532170528878863, 0.08800787207388569], [-1.0279753254948956, -0.09581888696627312, -0.17534982813160013], [0.03691694411812234, 0.2239776381588226, 0.1923396854090511], [-0.690716374120255, 0.56547171255214, 0.019530108335278115], [1.0955742857805018, -0.9591031543552043, 0.14996582950435766], [-0.6951916382814431, -0.003997038759613396, 0.44991548624323974], [1.1918204902830207, 0.5395878912471227, -0.26159289420741644], [-0.46515750681106427, 0.2696188534200815, -0.3599957410047789], [-0.9369366356609221, 0.6850856556823588, 0.45201350735982565], [0.2111637685009291, -0.19505580000165088, -0.1290920620569131], [0.5329385012817861, -0.8340302425549666, -0.13983670696648748], [0.3084430427150219, -0.2350986927393139, -0.41804047767612856], [-0.3109277579197629, -0.07185619480134527, -0.20558961435784287], [0.1723467782980555, 0.29293105619469534, 0.47601682297284426], [0.03390206720475384, -0.38985089002631423, 0.13083887032481564], [1.1702041879109806, 0.038914177945774266, -0.0415361901206448], [-0.04445696461628408, 0.2619266235467949, 0.20714101869822027], [-0.08204496695919677, 0.7255157567290389, 0.05296320611397157], [0.014122047530588279, 0.22653794383026413, 0.31463991832187904], [-0.531879720527117, -0.059603854324655654, -1.1797733239302326], [-0.6173077465368085, 0.24173882672913607, -0.3602615931903855], [-0.07952271363153646, -0.3331467271419596, -0.03344595330024115]]
| null |
[]
| null | null | null | -79.870965 | null | 1.54043 | 0.805966 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:10:41 |
4523127066670844960673312516699636556820059402918245614112567581471487757161352213677233767770703637475728941258018752039501716396330876499987870986791838
|
PO_4523127066670844960673312
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3220627303641694366717917354038222044614799514122859388229727890461723016545372955134916444347063584498558799191904037085743715313626996179237042195975561
|
CO_3220627303641694366717917
|
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 |
[
[
8.06126545543,
0,
0
],
[
0,
3.60510827259,
0
],
[
0,
0,
21.58417201963
]
] |
[
[
2.26599941524,
0.08431906318,
4.22558947217
],
[
6.22727026768,
1.8382391872900001,
4.49136862042
],
[
7.085859950180001,
3.59185768051,
6.20730971124
],
[
3.04234970017,
1.92980797537,
5.98768008916
],
[
1.4967612691899999,
0.09618850328999999,
6.99235966605
],
[
3.91338033394,
0.056648397850000004,
7.69540835294
],
[
5.39047738581,
1.84617155052,
6.882222057040001
],
[
7.9176785682499995,
1.78490872923,
7.81866955155
],
[
2.33878771159,
1.78956019506,
8.583758949920002
],
[
4.90596821638,
1.9287125789800001,
9.274319059609999
],
[
3.31445251357,
3.58666116237,
10.42800958793
],
[
5.61976977991,
3.56870089499,
11.192051215840001
],
[
7.412610872369999,
1.88681234412,
10.442307950470001
],
[
1.8963692807399999,
1.84114966079,
11.11547930394
],
[
0.31510902819000003,
0.0036777801499999997,
12.05237130713
],
[
2.67443939092,
3.54143240418,
12.944267390010001
],
[
4.2212978467,
1.7492210323500001,
12.30808021707
],
[
4.98485263177,
3.56092199309,
13.96622988772
],
[
7.331620332520001,
3.39333163719,
14.44236747701
],
[
0.83404116147,
1.75550236334,
13.73610139396
],
[
3.38546806697,
1.75271889232,
14.64630170927
],
[
1.71690948473,
3.4875780608899998,
15.42084220886
],
[
4.11915081039,
3.55927096085,
16.45728828106
],
[
5.90547244221,
1.5449692938900002,
15.44952889403
],
[
0.16318760326,
1.75994745014,
16.414012186
],
[
2.5365411564900002,
1.92936875846,
17.20384060912
],
[
7.75422108472,
0.04006928244,
3.50477102162
],
[
3.83953897536,
1.8720006798900002,
3.24165892545
],
[
4.7508981883,
0.04366768604,
5.05721758652
],
[
0.61526880613,
1.91754165251,
5.35149820799
],
[
6.35409811927,
0.04812864815,
8.74148015477
],
[
0.78990779967,
0.03741810567,
9.44964069148
],
[
6.63433967493,
1.59610895917,
12.903182087729999
],
[
6.426791163760001,
0.01440948971,
17.41266972863
],
[
0.8676491927400001,
0.03680955212,
17.92039918482
],
[
4.633521437930001,
1.9798099101,
18.210710978789997
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12968594191716240433718618181080822288073633596596347537122145893344716896201571350663493178033932668702939837996548492304895076172175541730450709152899559
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.1515187765073208, 0.028806138463242356, 0.20597270889996458], [0.5821458382203794, -0.006709039585317892, -0.4484036769092293], [-0.2395580160537829, 0.38071678485623667, -0.040713950962453394], [0.015466735084478545, -0.2549368193708751, 0.11190217286417975], [0.053824011836806095, -0.28716201234494587, -0.4795536340610498], [-0.1467066976815827, 0.011412103588331416, 0.14899498051707472], [0.5187866289412072, -0.08540591451262958, -0.156043920092114], [-0.1091927431427848, 0.34899090033907887, -0.024808071261905144], [0.5234105029314868, 0.4165996308210614, 0.1913076441392011], [-0.9874274678708386, -0.698967562070436, 1.0608031853191229], [0.33798194590648356, 0.34631592341543177, -0.614343777488769], [0.47409260850758334, 0.03323615118858256, 0.2371370642359185], [-0.45182787362867677, -0.3600147671766695, 0.019573817108540323], [-0.6028684247344228, -0.37145463869154394, 0.5734277377275856], [-0.21953271302848704, -0.17120263688030948, -0.2861356275045769], [-0.5692306670526899, 0.13613277409816185, 0.12684286000692607], [-0.1065429630413712, 0.043787963274941354, -0.8526985167256864], [-0.47699075728529866, -0.6293785670492446, -0.4767259335414159], [0.6471376987361104, 0.35151161100415346, 1.008328489023964], [1.2585221351645968, -0.3628568658804368, 0.2679877448461083], [-0.2933347195712934, -0.09984883586104865, 0.526954513111759], [0.08214986801502608, 0.47155749965837535, -0.27407869095541243], [0.03118698105387789, 0.613266484783071, -0.4758327319042811], [-0.24539802238247568, 0.904668248134451, 0.4397508824658979], [-0.4331277177645187, 0.11912697597399169, -0.4261029465699891], [-0.7918996131179558, -0.7518536350551214, -0.33885972091776106], [0.07636076955166217, 0.06566703250741669, 0.2686809145679608], [-0.09984677897760101, -0.016711149570296686, 0.44328975043755103], [-0.7378966524212055, 0.0898549534098604, 0.20006482541749984], [0.29258858510066443, -0.3562995214493819, -0.49381246434090564], [0.40222664350986187, 0.29150872129065697, -0.3593786759704889], [0.46084987865085836, -0.06273391671109162, 0.31464197520532666], [-0.4844834694641648, 0.4623534604510783, -0.5202747841155698], [0.3495956240726831, -0.019245229977780904, -0.20876389973840292], [0.3982959392414346, -0.11646279768844467, 0.17411209851698678], [0.6427616792012706, -0.4642694473825486, 0.15675765864844277]]
| null |
[]
| null | null | null | -103.493483 | null | 1.608997 | 0.680431 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:03:50 |
2896627200942076495600010780024547838229726906800287873717011413825019686458690691224496969119465620354397196625700237682525106297392099177677566430558141
|
PO_2896627200942076495600010
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3225968373826341025276215472646815875102946900785120424392824441819343279753802501634046074783252733705449863636962991499945882807129024191189164152692261
|
CO_3225968373826341025276215
|
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
|
Cu21Zn11
|
Cu21Zn11
|
A21B11
|
[
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
] |
[
"Cu",
"Zn"
] |
[
0.65625,
0.34375
] | 2 | 32 |
[
[
7.37754760435,
0,
0
],
[
0,
7.37754760435,
0
],
[
0,
0,
18.98625691468
]
] |
[
[
1.60061754721,
7.29293220205,
8.76955828639
],
[
7.32688949014,
1.86399952365,
8.68992243966
],
[
0.04061962652,
0.07922838044,
10.451811969389999
],
[
2.03274877718,
0.0023177952600000004,
12.3823713761
],
[
2.0395010757,
1.9977490104,
10.45271157029
],
[
0.27814072297000003,
3.73564036318,
6.98532161195
],
[
2.05989026551,
3.77888999939,
8.81548026645
],
[
0.06233175883000001,
5.40806193752,
8.59572893366
],
[
1.8861720399500002,
5.4898674099499996,
6.76123102776
],
[
0.0688988454,
3.5746911786299997,
10.52538873947
],
[
1.95725109459,
3.82910889669,
12.12094735456
],
[
1.64309987677,
5.63396230705,
10.35833814411
],
[
5.6080485093600005,
0.03495743262,
8.44388159351
],
[
3.73658229824,
1.7470619901900002,
8.431890442690001
],
[
3.6054575294099998,
0.02014047662,
10.490097925339999
],
[
5.42464105293,
1.7873482352,
10.34055250514
],
[
5.49020079146,
3.71092779728,
8.7058083332
],
[
3.57315127356,
5.555379522550001,
8.747269351149999
],
[
3.76776140708,
3.50723169467,
10.480297567300001
],
[
5.4659221507,
3.5892700049800004,
12.2398110923
],
[
5.61249888793,
5.7460578709600005,
10.344351995999999
],
[
0.11799059569,
7.20508882005,
6.9099403483
],
[
1.8135213296200001,
1.70243120201,
6.92718093496
],
[
0.04224949168,
1.9826198399700001,
12.13784926794
],
[
0.027400785060000002,
5.475378543690001,
12.39535737968
],
[
3.53021914355,
7.3027484354,
6.49782788424
],
[
5.5906491696,
1.99201802349,
6.5229584999700005
],
[
5.34661919605,
7.34631028604,
12.263110755609999
],
[
3.52555180241,
1.865878102,
12.48842903044
],
[
3.55886878633,
3.70337114972,
6.81822868243
],
[
5.61707097721,
5.364881094319999,
6.85682156104
],
[
3.61005078577,
5.6588812519800005,
12.195227930049999
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6954376266140616842591918406589007142194136756644279366783702214183533003151696670320419135164665728091552701293176531109042939008541925458651058825821041
| 1 |
VASP
|
DFT-PBE
| null |
[[1.6537959984005963, 0.9249192941181246, -0.6978984968985286], [0.155443824346267, 0.294088567354851, -0.2811060332542516], [-0.702467349256584, 0.2337138959581948, 0.8822672447271388], [-1.2758652621741788, 0.16741488601149276, -0.3115545931504291], [-1.0510715555075079, -1.4371038414132908, -0.16768382352227082], [-0.5081345437867762, -0.8871086341420057, -0.4294726358780744], [-1.0477255203590703, -0.6865918085868884, -0.6683066289582903], [-0.5919618002533473, 0.035499751422703, 0.4774998359385879], [0.22441164056627322, 0.2580576257817967, 0.2317197474557143], [-0.6247336100036266, 1.1927522584847985, -0.9595402420878263], [-0.21162296773061323, 0.030978207383943114, 0.3728656607366204], [0.6721756267232886, -0.6403556397884015, 1.410886290768895], [-0.5476488174783976, -0.11701404245241039, 0.28285386996387796], [0.12799214363329117, -0.14106775170989602, 0.48934079972575084], [0.017598180557088543, 0.26980860091812575, -1.0147094556993845], [0.4546195786879771, -0.31561385263433345, 0.2711388902878826], [0.2097188078789667, -0.1381438918890853, -0.036657776803720545], [0.8782815188264874, 0.647554731855118, -0.23852494634220905], [0.6621447203700429, 1.3565532002787997, 0.07446689411725382], [0.07547013901883695, 0.35681888451990923, -0.22557995036452896], [-0.150636887729148, -0.7803913502284475, 0.1492099248373524], [-0.5114636096467707, 0.3199307367700538, -0.9749704674911093], [-0.3394916983570464, 0.5660908344698776, -0.20650904125893493], [0.08859974028594217, -0.9992386068480107, 0.9436302486203828], [-0.14076898938912727, 0.11263802291757055, -0.3158858754702829], [0.5757638431032351, -0.23497065174469875, 0.4524356826874524], [0.2371236944935089, 0.009319738901226449, 0.5970633854243398], [0.9760292482457785, 0.5793947566091698, 0.20529599424569323], [0.479815886700623, 0.3758286013429361, 7.579615504528683E-4], [0.26144891236608214, 0.005978845961408073, -0.23037505990182405], [-0.3297359001649217, 0.12630087121847472, -0.19273563547272052], [0.28289500763283065, -1.4860442977245536, 0.11007874568785285]]
| null |
[]
| null | null | null | -82.750745 | null | 2.019302 | 0.942305 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:45:26 |
7083297249112251261640911544753760148907730604554396784040689248074364719520280487984179381901824064327584407577775164277059999618502453457390364898586982
|
PO_7083297249112251261640911
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3236871454289349600918636063028799784614530800805065318530721276706928670063599990886737800739724508818330280068680049772693942934885805927631935454589649
|
CO_3236871454289349600918636
|
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
|
Cu30Zn2
|
Cu15Zn
|
A15B
|
[
29,
29,
29,
29,
29,
29,
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"
] |
[
0.9375,
0.0625
] | 2 | 32 |
[
[
7.23757499608,
0,
0
],
[
0,
7.23757499608,
0
],
[
0,
0,
7.23757499608
]
] |
[
[
6.8819680520799995,
0.13269113275,
0.32193011972
],
[
1.71304120086,
0.4377881321,
1.8616976037
],
[
0.12780153727000002,
1.8109495294000002,
1.6009085945600001
],
[
7.13568196473,
7.18255117162,
3.87015186481
],
[
1.8981526072300001,
1.6615099446000001,
3.5047022286100002
],
[
1.6640288271199999,
7.09109880248,
5.41622184686
],
[
0.11846156322000001,
2.00979837069,
5.67714844202
],
[
7.19212927532,
3.46361163456,
0.22147115804
],
[
1.9671625798,
5.45783103437,
0.1835715013
],
[
2.06284836494,
3.70575244622,
1.46284102349
],
[
0.29595811256,
5.5014299274,
2.1960475076100003
],
[
0.08829847422,
3.6563378979600003,
3.49155747193
],
[
1.89831136033,
5.40015074137,
3.5705583062599997
],
[
0.00024871319,
5.56210007045,
5.377861806129999
],
[
3.24907798699,
6.96092126048,
6.9972175109100005
],
[
5.43884945538,
2.03762778912,
7.17973065821
],
[
5.4008915891700005,
0.00538173009,
1.9592778425000001
],
[
3.43421056044,
1.66672233805,
1.86538067562
],
[
3.48959951703,
6.980770689750001,
3.6073996090000002
],
[
5.45295202243,
1.7206295990400002,
3.96512855277
],
[
4.95936746745,
0.15263052211,
5.51774974608
],
[
3.83181828293,
2.08948184335,
5.56701083301
],
[
3.33213760891,
3.0854194161999997,
0.20789247621999998
],
[
5.32521927817,
5.45881001182,
0.09190746136
],
[
5.27189940365,
3.4720520077100003,
1.66448921111
],
[
3.7336612412,
5.69744767174,
1.64302050022
],
[
3.78230848281,
3.5582919833999997,
3.59584238332
],
[
5.68480034144,
5.50119179775,
3.6909301984500003
],
[
5.601862430230001,
3.4010099954600004,
5.58643162891
],
[
3.57509864492,
5.276810166210001,
5.49922855108
],
[
1.46539165663,
1.60762914246,
0.02306153366
],
[
1.6359506955,
3.39642203087,
5.4908305120900005
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10928061420112682101144420903934782421885450018632629041735928292755206734058266879134842838670953076373408394947198994863728944828459453651420558096891764
| 1 |
VASP
|
DFT-PBE
| null |
[[0.5533834085303991, -2.732951212060365, -2.753791040930924], [-0.07820013757470824, -7.16801924269399, -0.7764976698620777], [-4.059330446383247, 2.097823655774986, 5.661658592936301], [0.6052806347976347, 2.6672682387062294, -1.162561323240437], [-0.8179083900924169, 2.5797951563287285, 4.144462281176478], [0.44644758075053004, 1.0298455467696561, -0.40811395815785023], [-3.1644087404654058, -3.827290339330563, -3.3419008127077157], [0.5421924199126883, 4.263977493901211, -0.4965054389947195], [-4.097267604691394, -1.6704351570502258, -0.9107802772990934], [-5.155881751801374, 1.2609101768472992, 7.302724539679494], [-1.9295567057953107, 0.6486633920333924, -3.57478989840341], [-0.31441571802608703, -1.4676141078128975, 0.4901506975832564], [1.195615440243904, -1.1073761687821597, 1.515231988067332], [-0.37733989645608473, -2.1293057996035993, 2.20690584143246], [3.0404563159232665, 4.624108989213534, 0.9265262343115881], [-0.5691843871751181, -3.623660934898315, 2.16080079895376], [-0.2320390786109594, 0.8362125958929055, 0.8919402533604963], [3.627335557177512, 0.023197017301546368, 0.535968804821012], [1.0694132994309158, 1.319700019547554, 0.4998386186216093], [0.6248595941147942, 0.36145869935690805, -2.584879257990416], [1.9575565459470812, -2.074207548470984, 0.4180646460566382], [-3.2755976889941185, -1.0931070540850656, -1.7939597498352575], [4.876040701867416, 0.7694163343727382, -5.1756144631562435], [1.211670443994406, -0.4396079290662874, -1.0840984188052938], [0.1808098252433427, 0.9933461499914034, 1.7237500902337426], [-0.7459123272166325, -1.5121029541226199, 1.9067988331098342], [-0.3999656143800509, 0.5504734326728599, -0.03832076707113206], [-2.6907650467702684, -1.4055790172531393, -0.2578359965903142], [0.17089101903799303, 4.865539797646387, -2.189165735917485], [0.3202588096799513, -1.3054483883597647, -0.8214426300763128], [4.511484336038373, -0.6110188253956698, -2.1168277161685314], [2.9740812012890023, 3.275990039511755, -0.8977375793576505]]
| null |
[]
| null | null | null | -99.361647 | null | 9.02789 | 3.81098 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:31:36 |
8057701291815531450527912309450957751967704883467455799620499820166433350786374321531323766791448966920708262720112597598887906148762671795915535173992091
|
PO_8057701291815531450527912
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3240527176440119890967970341514601284234236934012644239307464819265226530986875355411957072566208209816762400485557781623827863196735582092855545364265002
|
CO_3240527176440119890967970
|
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 |
[
[
5.14601348712,
0,
0
],
[
2.57300674356,
4.4565805244400005,
0
],
[
0,
0,
20.60243755746
]
] |
[
[
0.017452257460000002,
0.00982152512,
4.0196814097
],
[
3.8791108314200002,
2.25209264368,
3.98850230086
],
[
5.14625161677,
4.44655791206,
4.01427851253
],
[
1.30915743915,
2.22787750416,
4.01967082616
],
[
5.15158042916,
2.96600004261,
6.0905997238900005
],
[
1.26942153822,
0.73986882255,
6.12394845843
],
[
2.55988844573,
2.96547086561,
6.1024585804600004
],
[
3.8823282275800004,
0.72125237569,
6.1089621657899995
],
[
2.57993896226,
1.48101825344,
8.17557827097
],
[
6.426669453050001,
3.72966066308,
8.19910018862
],
[
5.16211105146,
1.4950890698700001,
8.200761804399999
],
[
3.86220891804,
3.71699745747,
8.216002102
],
[
7.70872244626,
4.45256936278,
10.2801099082
],
[
3.83940138934,
2.24571076906,
10.27646917044
],
[
5.13855738319,
4.455479836279999,
10.302081337239999
],
[
1.31080847139,
2.21436761535,
10.28325851135
],
[
5.16168241809,
2.9461611968800003,
12.39066887146
],
[
1.30499810793,
0.74557864238,
12.38010120677
],
[
2.5785789773700003,
2.98748992058,
12.4078777075
],
[
3.84665111424,
0.7356618654000001,
12.392542158040001
],
[
2.55217833684,
1.4877388013400001,
14.49922754566
],
[
6.433887427329999,
3.7134096374100003,
14.48428887895
],
[
5.14055238048,
1.47605986495,
14.50113787463
],
[
3.87339042805,
3.71798172669,
14.51703964348
],
[
7.705557967800001,
4.4436580221,
16.58640746906
],
[
3.84061849644,
2.2521402696100004,
16.62760919028
],
[
2.55156978329,
0.01923029218,
16.59591148798
],
[
6.42084850605,
2.23760906919,
16.60909857882
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2625954245325714678715090904252028521125859248466958347772339867959578841578418045083505696286289243404769869459687658426089809062500277435755916528318229
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.06466892981445263, -0.0030719554290403227, 0.01701916786657977], [-0.060491913753171325, -0.16022299303684295, 0.15652677348144595], [0.09977787338210531, 0.12992869939923793, 0.07590311298456377], [-0.016735832171668286, -0.00616705079686652, 0.009255975514349818], [-0.10941797188030065, 0.026454092240873684, 0.06769100581988785], [0.1827191273036083, -0.05347691275501797, -0.12951012361764455], [0.16980189925247122, -0.05934982921887293, -0.015141233278890574], [-0.1826527928124221, 0.16894263619222238, -0.1241879376968934], [0.01433390652569451, 0.056082984083169356, 0.059737037527889905], [0.046929852741201206, -0.09989974372637758, -0.025405081682580707], [-0.0835968855204361, 0.013102861782285983, -0.016499804796052366], [-0.022173203565486896, -0.026567220830493517, -0.1909368908977652], [-0.015303212850391698, 0.11017490498902968, 0.13717869933128338], [0.17628468165854944, -0.1414189645585794, 0.14469609411152115], [0.0776967153509, -0.05199698511444582, -0.03906278777486577], [-0.18263273819880768, 0.08902602938046417, 0.047689871175101706], [-0.10109890677634778, 0.0636661991337314, 0.0313417615333123], [-0.11687006061107606, -0.06871019156819015, 0.13378072787579318], [0.06768072140264968, -0.05761022004303708, -0.0331950135196299], [0.09856276948541592, 0.07637208241062417, 0.01881379867463982], [0.13399001576658987, 0.040705209207800956, 0.0445567234634943], [-0.04111504323474189, 0.005207000447683681, 0.10962983087540687], [-0.0488319557094001, 0.04899496372262503, 0.02466203253712318], [-0.05697207195340885, -0.075195030857716, -0.11579276790537811], [-0.05357975692739964, 0.14371598914872388, -0.024905773225667723], [0.0640179262032767, -0.13264275710839005, -0.18079388439662353], [0.09615518740996117, -0.0304151355401535, -0.0551589291943201], [-0.07181094336549733, -0.005630204217034231, -0.1278887852400476]]
| null |
[]
| null | null | null | -100.658489 | null | 0.278076 | 0.150847 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:16:17 |
1162788147050440746314323433558103648659055472311250942370650993989673518861940186857463615873289658131654882606346308256150051452690619771020494648362653
|
PO_1162788147050440746314323
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:39 |
3244619807189372628534142070956752518469604024661422019639222946095875031090236221806905347277199268377175157998288390854755395106949049382404777786820001
|
CO_3244619807189372628534142
|
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 |
[
[
11.33315097112,
0,
0
],
[
-1.13331721382,
4.94000488102,
0
],
[
0,
0,
18.52207872559
]
] |
[
[
10.541269341240001,
2.2360003711100003,
3.6530305417099997
],
[
6.75040935811,
4.26399184706,
4.3896925516400005
],
[
3.18979957945,
3.2972913034599998,
4.8904104125800005
],
[
3.75100766326,
0.7787580402800001,
5.10272151675
],
[
9.039787813210001,
3.4234206414100004,
5.50098012695
],
[
9.57122969077,
0.8323795456900001,
5.38810138108
],
[
0.03867225516,
2.4579213296,
6.18349145447
],
[
-0.50297215496,
4.913921746690001,
6.29454983146
],
[
5.58586011775,
2.7253673854,
5.98173743145
],
[
6.18204150949,
0.08662098313000001,
6.190878765390001
],
[
7.88138231782,
1.83467782608,
7.18245062799
],
[
2.37707895931,
1.69656262908,
7.16271761766
],
[
4.4895905857,
0.98188263173,
7.77644122695
],
[
4.06768834714,
3.4999078849900003,
7.92189081717
],
[
10.391020115629999,
0.9569689785700001,
8.134508844
],
[
9.64067888025,
3.5863277808600005,
8.02002140005
],
[
0.6079926223800001,
2.76861172984,
8.61982765424
],
[
6.79752198642,
0.21479823607,
8.74122085804
],
[
6.2357688502999995,
2.79383230566,
8.92430022473
],
[
7.882080831460001,
4.41096017527,
9.58925875116
],
[
8.46428136686,
2.05568860013,
9.751350958029999
],
[
2.27922884024,
4.2978009655900005,
9.42109159233
],
[
3.07714837969,
1.85955972862,
9.640192037410001
],
[
4.56968152465,
3.6757904444800005,
10.478990500110001
],
[
5.26992028167,
1.1493724440000002,
10.504978382580001
],
[
10.3305404763,
3.59775800406,
10.4621997139
],
[
10.7633014269,
1.24165032926,
10.59974869151
],
[
1.33422984541,
2.7365488954100003,
11.41497761063
],
[
1.84528782493,
0.33049220358,
11.514547554950001
],
[
6.743487722949999,
2.78708000714,
11.575529912430001
],
[
7.24034788356,
0.42084917633,
11.64079860361
],
[
9.043100461229999,
2.05681045537,
12.27609146742
],
[
5.78643936783,
1.2587692052100001,
13.31315138494
],
[
5.20158765566,
3.94804142744,
13.43080859912
],
[
-0.05644201882,
1.4295293313400002,
13.37501746801
],
[
-0.64287067845,
3.7524681917800002,
13.280659917140001
],
[
1.62302819316,
3.1632507693600003,
14.07469000564
],
[
9.44758219295,
2.28380092952,
14.978291483760001
],
[
9.70892154617,
4.62362053626,
3.53378050476
],
[
5.73216168294,
0.16091214216000002,
3.6275083350000004
],
[
5.08645990754,
2.49574160979,
3.4782804210000005
],
[
7.78703005872,
1.86513196243,
3.7867694449200004
],
[
0.97507212374,
4.00787017906,
3.96044004455
],
[
1.61075128676,
1.58818188771,
4.19479137077
],
[
7.43527023151,
4.33697064713,
6.905061336359999
],
[
1.83210073409,
4.22232974185,
6.9464112271400005
],
[
1.20501011378,
0.22949877313000003,
8.867678285730001
],
[
8.556792090000002,
4.4656876606099996,
12.112348228310001
],
[
3.46264853242,
2.1870673739199997,
12.38626082705
],
[
2.89754041412,
4.583429543109999,
12.274890235630002
],
[
1.87346120841,
0.69404209435,
14.42886817174
],
[
7.86694107749,
0.63706031499,
14.335399638230001
],
[
7.19372209809,
3.0648714732899998,
14.6482014547
],
[
9.025187819780001,
4.760349289520001,
15.05875813838
],
[
3.29151798239,
4.774869906399999,
15.29597760394
],
[
4.29900219738,
2.2213792106,
15.3647600304
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
524369681623386519756125676293244913847468883634271638043400413385791323509472865952744167189377369305080493146296166052990388517227141752117146652531741
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.14086412024858033, 0.1570476792145591, 0.14056175838177823], [0.49540346368765, -0.21037803902393315, -0.25510908335961435], [0.4862518750082676, 0.08810917358368163, 0.5197307384436709], [0.29454262437591605, 0.38447779624023415, -0.009780995014358215], [0.33628655972477184, -1.400586961125733, -0.4789417112353788], [0.25548497880966936, 1.106118384553932, -0.18914688807746233], [-0.08813077085988177, -0.025779948690911873, 0.047561830180486535], [0.09488917564794287, 0.5259929200999904, -0.23489763238230774], [0.026322965921087065, -1.0931343077907467, 0.5392335930732678], [-0.2075390256453373, 0.7569243669743992, -0.05170285078143426], [0.06481599698095841, 0.005711965334077654, -0.07116970995069766], [-0.75587638485783, 0.6875816837460619, -0.7124823147631105], [1.400958228588031, 0.4051597593061869, 0.250842592868361], [-0.08592116381626172, -0.4696178585672571, -0.28913867733812154], [-1.18646333734366, 1.0314581433926004, -0.6850213780746204], [-0.04803079960654692, -1.3320078958773296, -0.28357069384537814], [0.10675482203647743, -0.5811585341655153, 0.5273478920711189], [0.03791607525281021, 0.6709826343236611, 0.10112307515685749], [-0.02980218427275878, -0.7533366480208649, -0.6184457173042117], [0.06613394505002945, 0.6219475613738074, 0.5964818016295215], [0.07887273846208433, -0.7889253596526781, -0.004367792001049297], [0.6006217937887454, 0.23204473504044035, 1.112630477549139], [-0.5913714747038765, 0.13130166910053315, 0.23562165535587468], [-0.014787963546759559, -0.1814469448912471, 0.3672236294397623], [-0.74747453019511, 0.07548402298210849, -0.09194577543437964], [-0.043978739214709336, 0.3586438543588219, 0.5164469240195243], [0.43724456998495675, -0.47895662364037417, 0.1039168370996054], [-0.7672195828506658, 0.49054253388003055, -0.2970160267216951], [-0.5482046902301204, -0.15296990777962607, -0.20066903493024213], [-0.06511270241827952, 0.8551683195254319, -0.16586399589197726], [1.1965893745563585, -0.7519533939023315, -0.7589627384710039], [0.17467465613991448, -0.16009906580912306, 0.124409052667514], [-1.1686394138281935, 1.3606371423640757, 0.32637958059924604], [-0.4243237423877863, -1.5620538544275324, 0.09841107433115298], [-0.4940865440603027, -0.38290685150710424, -0.674629488676315], [0.06453420394863266, 0.5648315075790641, -0.21214901567234543], [0.2824229528815988, 0.1904540375084333, 0.04442508292284576], [0.7414123804540728, 0.17351097432941595, -0.273009625783505], [0.28382986115978, 0.30234798283882247, -0.2782109698017077], [-0.09716974517050629, -0.372828636834563, -0.019995992436167054], [0.07954071136170324, 0.29445469260852974, 0.08882085525656276], [0.07343485284740381, 0.11082590860020562, 0.26709094366294023], [-0.16974790606197085, 0.27403189685697876, 0.10344272546492592], [-0.4442528861119053, -0.46684466545898556, -0.0895968145371824], [-1.1923110569852813, -0.2645440077339083, 1.472294031877125], [-0.15600175398143754, -0.6021917100801515, -0.4666518326357699], [0.19334190186891043, 0.5447018177188009, 0.4086348638909633], [-0.15324295905729937, 0.4612694828741755, 0.08996499667430877], [0.7414293497425158, -0.5392608467789489, 0.144680153264802], [0.3366367441317314, 0.3499026139272423, 0.09105000269293534], [0.8791886044268936, -0.5344636803582062, 0.2787035933874159], [0.09778475332134864, -0.19598808242429067, 0.11971473041915291], [-0.5301426824555906, -0.15043377048869422, -0.12191302460381098], [0.4757684542965426, 0.17354182758113046, -0.18559207925909008], [0.024538105309403275, -0.7362475461170657, -0.45696648270172663], [-0.2769315882972798, 0.8029126813174463, -0.5397997502422289]]
| null |
[]
| null | null | null | -153.470186 | null | 1.912914 | 0.801635 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:56 |
8808895052707664986415134007845794748010286125955819390740447023939538727403346194124653915738907171430026733954999521571117869537413928169069863993877135
|
PO_8808895052707664986415134
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:45 |
3251541236596300726409843087131468143288834210276893696008046761404389822775798308744088189098775010147401302255776711106534501114146743916154155371178150
|
CO_3251541236596300726409843
|
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 |
[
[
7.58621797076,
0,
0
],
[
0,
7.58621797076,
0
],
[
0,
0,
7.58621797076
]
] |
[
[
0.51300005911,
0.36795793518,
0.16127198252
],
[
7.31672929174,
1.897099545,
2.03862264188
],
[
2.1101991229,
1.88601857862,
3.67885967108
],
[
2.01915951182,
0.15401167408000002,
5.57976929048
],
[
0.26043975232,
1.86045932952,
5.81223145481
],
[
2.75390060924,
4.127141383090001,
2.45887913997
],
[
0.07123251597000001,
5.60143908863,
1.52990891647
],
[
2.4684413683599997,
5.8093580237,
4.0225812996600006
],
[
3.8475295480600002,
7.19403960429,
7.20912114879
],
[
6.25616862365,
7.50741822369,
1.9820324535
],
[
3.76883034462,
1.54065120957,
1.68136995741
],
[
6.160562215060001,
1.6049673821500001,
3.9219424178000004
],
[
5.78631236535,
0.39406223659000006,
5.96985211603
],
[
5.553649113760001,
4.1920978598400005,
1.86433819693
],
[
3.6342500499800003,
6.19595886459,
1.8996501781400001
],
[
1.5193518353200002,
2.4878992066500003,
0.8883823476
],
[
1.50131748316,
0.024892486079999998,
2.33296147282
],
[
7.0265709591,
6.065162185499999,
4.17772012075
],
[
7.15663208216,
3.9930690983700003,
7.01589745901
],
[
1.9253575967999998,
5.8501522786299995,
0.06843846141
],
[
0.28832738022,
3.75207130903,
3.6197876425700004
],
[
1.95389082064,
4.41381773107,
5.72876965837
],
[
5.29662255309,
4.1202779574,
4.59630971129
],
[
5.80039905709,
1.90259240226,
7.57801043549
],
[
4.16811026643,
0.17301971191999999,
3.85469989641
],
[
3.7548018623500004,
1.9136098674000002,
5.96036926419
],
[
3.90172256463,
4.07688015163,
0.06141099085
],
[
6.057917752370001,
6.12786966,
0.01184827303
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3408302476752658255258948056050704946717616117114543731941653602094394540853547893091621248345677474606980202457104274058396426122261567992919530555392079
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.5365745569963398, -0.39876490866749503, -0.6324165839013989], [-0.19171182173666104, 1.134460181578871, -0.07365082560940531], [-0.027670224579286872, 0.6435515224451617, 0.5062144430884106], [-0.15550295974538647, -0.36821093349462625, -0.07052796231503607], [0.23116078937881998, 0.5388294154758079, -0.3156986990765483], [-0.012875061940460597, -1.457621253803433, -0.2912490397553933], [0.8210286822824765, -0.8706432821437012, 1.2969899694022349], [-0.16713514986261466, 1.0558003305536168, -0.31904987643360483], [0.1316631663664547, 0.4778474492412379, 0.015960901332772445], [-1.3038352775159585, -0.4959526515681681, 0.6535685448351358], [0.3380585648149079, 0.0694491269467524, -0.022678168451880868], [-0.5159846394646687, 0.3170356733175099, 0.8082225259375116], [0.38457498398313483, -1.4877401981271274, -1.441999224018658], [0.17656390358656565, -0.22620370027002376, 0.3694378644711395], [0.9648773404135728, 0.623799784918401, -0.2808936600382835], [1.6995230885457941, 0.8910475659442234, -1.0194742262058272], [0.19979383102327417, -0.62389645844044, 0.2845975929066091], [-0.09194577543437964, 0.7724867471391927, 0.08322716072072402], [0.33992981453139226, -0.0069239839055955715, -0.02147180630984394], [-0.09089213688832948, 0.13379872560595996, 0.01130720253250212], [0.17266610945330058, -0.10709009403844166, 0.042980122300883376], [-0.1351927783625934, -1.5158752783655791, 0.14589577138235327], [-0.39493756279231135, -0.17152299647727837, 0.029933824813407308], [-0.13843082713003013, 0.8907174361508783, 1.5047490815764688], [-0.18287802154993796, -0.23100086669076647, 0.11347208915558585], [-0.3157886877273823, 0.4989947821872177, -0.23240777496894766], [-0.11064490285681389, -0.15826072622780082, -0.18575611571403886], [-1.0878362902505052, 0.07188601961133595, -0.9592826174360102]]
| null |
[]
| null | null | null | -64.094849 | null | 2.172941 | 0.937362 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:00 |
1903256396147525600863652528904941716074926986419447342564989777370169926730371042932008358406764727103250874656821624173630228597303571769478627495193212
|
PO_1903256396147525600863652
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3254347253246562857295822739246509186345366549030175853331209973222749147680313864597287928164165478179651860890271152586931705623886926158266235559612541
|
CO_3254347253246562857295822
|
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
|
Cu203Zn55
|
Cu203Zn55
|
A203B55
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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
] |
[
"Cu",
"Zn"
] |
[
0.7868217054263565,
0.2131782945736434
] | 2 | 258 |
[
[
28.839193981399998,
0,
0
],
[
0,
28.92677806667,
0
],
[
0,
0,
19.56590681694
]
] |
[
[
20.1186216099,
6.91786212799,
8.40375939337
],
[
18.892518500900003,
6.3020112271599995,
10.5275001557
],
[
20.63505073597,
8.327377985190001,
10.52164745808
],
[
16.04953094371,
5.1232482925800005,
8.49894246036
],
[
17.6650924494,
7.2172281404300005,
8.39085805811
],
[
14.919928552430001,
5.92197747284,
6.56120212176
],
[
22.15112167389,
10.33187929411,
10.66653082891
],
[
23.45807773672,
12.59992133257,
10.855320015430001
],
[
21.67304200501,
9.04761963281,
8.46601177565
],
[
20.53123150034,
10.03338113195,
6.37713848585
],
[
19.30428170814,
9.26661953426,
8.386492347859999
],
[
20.69239235569,
11.29880209205,
8.64735015001
],
[
16.42348974607,
8.25107066179,
6.37954094943
],
[
18.04146959065,
10.3216503027,
6.32830074052
],
[
15.152337799060001,
9.0908375184,
4.36514932238
],
[
24.84053148214,
14.99019796626,
10.5307810531
],
[
24.579641929370002,
13.313188427330001,
8.45971986112
],
[
22.02962263469,
13.450282312719999,
8.55688205009
],
[
23.839032259019998,
15.671000052070001,
8.29505056226
],
[
22.05425053227,
12.09199078912,
6.47043239095
],
[
19.48671018712,
12.24215005464,
6.37364062588
],
[
21.00652240643,
14.34241123348,
6.3055725883700005
],
[
16.55129128334,
11.0619689257,
4.3321604282
],
[
18.24164137444,
13.04389025203,
4.15724097085
],
[
22.397998619699997,
16.51568825478,
6.14021006764
],
[
14.897830120910001,
4.62042959895,
10.831332422020001
],
[
14.741897534320001,
5.95695078077,
12.75019172526
],
[
18.97471027254,
7.8683010623800005,
12.437109444979999
],
[
17.69952070502,
8.80238842747,
10.36032784963
],
[
16.44649836203,
8.22896164673,
12.51533238912
],
[
17.98644047442,
10.10954028579,
12.6064778356
],
[
16.32883056431,
6.73032179919,
10.384087896930001
],
[
15.076411483100001,
7.56137840238,
8.403690600360001
],
[
13.67066865791,
6.90491845857,
10.7441981372
],
[
15.17343079428,
8.92497757129,
10.39106774156
],
[
13.54803188816,
5.468848499510001,
8.748909799849999
],
[
12.26383043633,
6.20085904361,
6.6527021168300005
],
[
10.96086965985,
5.84127798034,
8.70823196386
],
[
12.55390939242,
7.82487150599,
8.6830008045
],
[
21.90378963586,
12.16924004758,
12.6279095041
],
[
20.77698129914,
13.043678581230001,
10.56917813622
],
[
19.46209816485,
12.3030477438,
12.657770962210002
],
[
20.93394048911,
14.412442517659999,
12.650679990410001
],
[
19.11810136423,
10.90966120156,
10.466967598670001
],
[
18.04567125603,
11.81545876423,
8.40951154736
],
[
16.71033013892,
11.0991700688,
10.58984249807
],
[
18.1625188294,
13.24790915261,
10.503681898930001
],
[
16.4876207067,
9.57847941567,
8.43028174461
],
[
15.43793991773,
10.533061805970002,
6.41738768847
],
[
14.03473185037,
9.99085117646,
8.55655925212
],
[
15.479660232410001,
12.10250024434,
8.42472009434
],
[
13.89279070366,
8.47429868747,
6.4242775730099995
],
[
12.63364049101,
9.20403906224,
4.36432909803
],
[
11.35420163218,
8.65901850286,
6.63097940098
],
[
12.85530215277,
10.79386139865,
6.42388069026
],
[
22.41629226859,
16.5574720707,
12.65028839943
],
[
22.33731260134,
15.00379252339,
10.58784750078
],
[
21.18326223266,
15.89004757945,
8.30996806189
],
[
19.78952114183,
15.26826989622,
10.41808222741
],
[
21.34522743705,
17.3837819562,
10.2588899105
],
[
19.59799081845,
13.75990906719,
8.39073105563
],
[
18.421069419829998,
14.71043796167,
6.19672087947
],
[
17.11071074889,
14.18882819277,
8.3850212358
],
[
18.71499020094,
16.17696205708,
8.35151903993
],
[
16.7855473577,
12.61822027323,
6.2102519353600005
],
[
15.591337746490002,
13.3185384068,
4.14103227934
],
[
14.22254205944,
12.83497117243,
6.318902557
],
[
15.805511553699999,
14.88208181339,
6.100881633
],
[
11.65443020313,
11.573249159560001,
4.235807880039999
],
[
13.139782416200001,
13.523261112790001,
4.14411208948
],
[
22.82295950132,
18.05345015793,
8.23732264333
],
[
21.48306217024,
18.79561031689,
6.259010304139999
],
[
20.17486783323,
18.16813868914,
8.24446124106
],
[
21.61969037987,
20.190219258000003,
8.37662848858
],
[
20.0388217183,
16.68938002149,
6.2069816215
],
[
18.646530572449997,
17.42303101429,
4.099539510770001
],
[
17.289948290559998,
17.02286736689,
6.18341736969
],
[
18.88223130002,
18.90742012522,
6.25972998486
],
[
17.09584087519,
15.40641155207,
4.00290120703
],
[
14.55849007789,
15.68235089872,
4.02689938398
],
[
16.10381921214,
17.63045781475,
3.99866249926
],
[
12.356431119560002,
6.39247932708,
12.879347955650001
],
[
9.694189258489999,
5.076352626839999,
10.68346978468
],
[
15.31971119239,
10.463062272410001,
12.603731406969999
],
[
14.01962913879,
9.83152127353,
14.92685018759
],
[
15.49348233565,
12.08660905903,
14.89234255542
],
[
13.81628758477,
8.40566972234,
12.758780267970002
],
[
12.51671883286,
9.42835190077,
10.675817885259999
],
[
11.070668595579999,
8.677380944760001,
13.00708069991
],
[
12.78430776645,
10.69102114047,
12.81198901532
],
[
11.16965115343,
7.24859775299,
10.78397108052
],
[
9.99196773993,
8.09313249437,
8.60940815911
],
[
8.4070879167,
7.42346958441,
10.99716061851
],
[
10.07964178529,
9.70338106298,
10.614200515379999
],
[
8.440330815840001,
6.152740979000001,
8.56667182459
],
[
7.453288708360001,
8.45778836507,
8.610127839830001
],
[
18.43488093953,
14.66715128307,
12.574399125860001
],
[
16.89784930064,
12.541981742840001,
12.54438949819
],
[
15.60557260779,
13.5955096486,
10.5182924759
],
[
15.879897964589999,
14.94990113771,
12.755038986579999
],
[
12.95244846643,
12.24753178473,
8.33997768956
],
[
11.6130009358,
11.71966185192,
10.6109513686
],
[
13.160870119650001,
13.8189810957,
10.41545750949
],
[
11.53244961286,
10.21727013945,
8.61173124614
],
[
10.267081570459998,
10.90677189514,
6.45852061668
],
[
10.56209774796,
12.54432070518,
8.510208638689999
],
[
8.807420900739999,
8.9702380801,
6.45602819301
],
[
7.7272277659499995,
11.19496168934,
6.3509177655
],
[
21.349841860490002,
18.85774098846,
12.58911024646
],
[
19.82950046418,
16.66459866258,
12.29334792939
],
[
18.68168909233,
17.66213964174,
10.338049497930001
],
[
17.39935034354,
17.09460260101,
12.66569803367
],
[
18.9084996463,
19.22369863458,
12.70168736144
],
[
17.27931183286,
15.69027797018,
10.41008107117
],
[
16.00766775124,
16.44278883126,
8.2737882304
],
[
14.65991743348,
15.9640000652,
10.48234019052
],
[
16.273171727450002,
17.944651366730003,
10.37839924418
],
[
13.25836039836,
15.32865957546,
6.21301953107
],
[
11.96748073279,
14.771520862780001,
8.41787254396
],
[
13.45819880064,
16.69020024584,
8.28662077265
],
[
11.730859237239999,
13.058881836440001,
6.27672185833
],
[
10.59700226288,
13.88276809128,
4.2516884818100005
],
[
9.327178550140001,
13.31879770353,
6.36587759929
],
[
10.74010759899,
15.41199966119,
6.23382147894
],
[
20.280507437740003,
19.793701640130003,
10.44767909702
],
[
19.08020170749,
20.43639769017,
8.37416781553
],
[
17.74559085464,
19.89969050146,
10.465692282100001
],
[
19.23236126207,
22.0628708256,
10.712749148090001
],
[
17.58850995396,
18.46278973451,
8.2478585574
],
[
16.3283913474,
19.16582783786,
6.19275205197
],
[
14.99381753694,
18.74695249174,
8.26557011159
],
[
16.37145047989,
20.68595756337,
8.3427399935
],
[
14.707437528080002,
17.33792876915,
6.30051894802
],
[
13.44094233867,
18.046089305859997,
4.18478992547
],
[
12.1540315006,
17.51606033089,
6.308250223990001
],
[
13.6214393216,
19.58883076458,
6.2602591618600005
],
[
12.021329784310002,
15.96773076305,
4.13810063876
],
[
9.54297163897,
16.20049985004,
4.22854227983
],
[
10.99102216531,
18.372051754319997,
4.266849402859999
],
[
17.98213826541,
22.73180876307,
8.148151027059999
],
[
17.77456858716,
21.26598847307,
6.181491165410001
],
[
15.17953220509,
21.513860271640002,
6.14714228634
],
[
10.0410806573,
10.9604198594,
12.915141487929999
],
[
7.48572196669,
9.97617180648,
10.624159626520001
],
[
5.10114986106,
10.255228005660001,
10.38971834021
],
[
15.934651908780001,
16.43324776995,
14.85748037466
],
[
14.481431323150002,
14.2177688829,
14.79193121967
],
[
13.34681762568,
15.15617962408,
12.51304105271
],
[
11.88116138055,
13.081022602120001,
12.6705082526
],
[
10.60659095012,
14.13483097169,
10.54885773942
],
[
9.24262135731,
13.42970261919,
12.685870260909999
],
[
10.73541909077,
15.51090813426,
12.72557970299
],
[
9.07408906635,
11.948419777249999,
10.52291219111
],
[
7.92386993915,
12.88133766117,
8.39112793838
],
[
6.61381819087,
12.39309779389,
10.65634946343
],
[
8.145531600910001,
14.36112822397,
10.60913099972
],
[
6.407941879020001,
10.777737375460001,
8.37567067821
],
[
5.27751926339,
13.150577627,
8.393578027890001
],
[
17.4329424995,
18.47255834193,
14.763360953440001
],
[
16.19507049402,
19.54860802081,
12.60417062388
],
[
13.628080492950001,
18.25460091917,
10.536448538770001
],
[
12.24533040841,
17.50569904523,
12.72110815734
],
[
13.6939894883,
19.91483025543,
12.68839972697
],
[
12.16333972403,
16.22276232643,
10.565140515709999
],
[
10.89938987599,
16.98162860328,
8.36484900856
],
[
9.543987658810002,
16.33031755168,
10.43381995139
],
[
11.06902814688,
18.4837292684,
10.65882072002
],
[
9.54643774832,
14.85539012551,
8.50096920827
],
[
8.1534004629,
15.70294117579,
6.27468981865
],
[
6.88704815128,
15.17682811062,
8.38364008383
],
[
8.38955099092,
17.13907992786,
8.348481563950001
],
[
6.85102178112,
13.48210172573,
6.36670840718
],
[
16.72451737429,
22.23964769422,
10.602241115180002
],
[
15.182532638680001,
20.191780330150003,
10.39625896793
],
[
13.945697820120001,
21.00749080034,
8.34686228233
],
[
12.48607948456,
20.56305091335,
10.515768301609999
],
[
13.98159189603,
22.513920133320003,
10.369900661560001
],
[
12.338391475629999,
18.931460636329998,
8.46569956122
],
[
11.1035093202,
19.71510827209,
6.26993251742
],
[
9.8789408245,
19.22869935723,
8.34605264152
],
[
11.340220775839999,
21.18372261665,
8.39703884547
],
[
9.66653976024,
17.714729252,
6.327448765550001
],
[
8.6458525791,
20.14448778166,
6.164732129820001
],
[
15.54312972179,
24.34273997001,
10.37265767373
],
[
15.40980886841,
23.00450954648,
8.16612187798
],
[
13.044620516290001,
23.54386262019,
8.17921900873
],
[
12.68310795697,
21.87506061653,
6.201139507420001
],
[
11.07116073019,
16.87922227024,
14.914388069240001
],
[
8.04474984126,
15.81051227635,
12.565202029600002
],
[
6.6182791529800005,
13.683458866,
12.67097922013
],
[
5.231502031470001,
14.54629254804,
10.58046018986
],
[
11.14881745494,
20.218149220060003,
12.90226131975
],
[
9.75183780087,
17.86721160455,
12.450238326350002
],
[
8.44597184266,
18.65059994358,
10.494320757799999
],
[
6.89659979613,
16.54638052078,
10.51104804277
],
[
5.66126784025,
17.647079264320002,
8.457592569580001
],
[
4.47883770906,
16.93438897249,
10.63257883259
],
[
5.81997860609,
18.99407815074,
10.44930896218
],
[
12.6558500497,
22.36932780984,
12.51321038935
],
[
11.4517077862,
22.83398755,
10.40629745562
],
[
10.03997996914,
20.64650212625,
10.47820202638
],
[
8.86714910873,
21.49892160493,
8.267961991630001
],
[
7.21113202139,
19.5701825671,
8.22036252048
],
[
17.20594144181,
3.99866249926,
10.739488461899999
],
[
23.15972774412,
8.06798071156,
10.66319172204
],
[
21.445411226690002,
5.84048950661,
10.366508636990002
],
[
24.72394849727,
10.38545846536,
10.98277758765
],
[
23.14819168552,
11.22907243876,
8.500630534990002
],
[
18.81296203072,
7.932410855930001,
6.33407935336
],
[
17.30181773067,
5.94187981981,
12.478549295850001
],
[
12.23139188623,
4.76789006177,
11.08979834413
],
[
20.447378112920003,
9.78510186709,
12.43532082672
],
[
23.32237029507,
14.30870795035,
12.75435105648
],
[
24.022148668099998,
17.14572109921,
10.50025812374
],
[
14.08945933571,
11.24880015732,
4.23317257858
],
[
22.951189671959998,
19.49367944821,
10.32952974823
],
[
15.38811790318,
7.52303952873,
14.62446257448
],
[
12.67751984785,
7.80183113941,
15.02176866608
],
[
9.883777502280001,
6.52239757235,
12.85161908085
],
[
18.090762428199998,
11.619329892720001,
14.714131617129999
],
[
16.76173968447,
9.5435484419,
14.64450779924
],
[
21.146542640630003,
15.60712838817,
14.778998133790001
],
[
19.43020995883,
13.73194206274,
14.70707239595
],
[
16.7959721446,
14.08141055354,
15.16640861549
],
[
18.443681153040004,
16.17741185753,
15.06703975843
],
[
14.30918950142,
12.75933061205,
12.741661392020001
],
[
14.119479546920001,
11.4361499824,
10.551530083269999
],
[
9.039517932939999,
10.47424907419,
8.56982042774
],
[
20.051432006210003,
18.23287820332,
14.67204087855
],
[
14.539598458990001,
14.494861835410001,
8.36647887372
],
[
21.85467142672,
21.86209048826,
10.56509818155
],
[
20.46167118369,
21.22289758996,
12.65925794958
],
[
13.08639904044,
12.22577202649,
15.56723902591
],
[
11.57111128448,
10.13985154435,
14.95386996521
],
[
10.23836842644,
12.55765067381,
14.85073865968
],
[
8.60628072304,
8.84534172456,
12.83432028472
],
[
7.621487617810001,
11.44290228092,
12.617897475260001
],
[
5.78640232544,
7.817769950650001,
10.70954762724
],
[
11.98095887098,
14.632638359129999,
15.03926854947
],
[
13.54768263134,
16.6805586409,
15.046258977639999
],
[
14.97551859628,
19.13870751661,
14.694229270160001
],
[
14.85903086327,
17.173021340640002,
12.68435152292
],
[
17.726688652200004,
21.42464102944,
12.8237579118
],
[
15.289357599670002,
21.96548109052,
12.578659000710001
],
[
7.1623524855300005,
18.105881015090002,
6.24486011116
],
[
18.18598253758,
24.32135063567,
10.333969543259999
],
[
9.2196392002,
14.88824143367,
14.836948307060002
],
[
8.27692095824,
17.231818197109998,
14.544551555710001
],
[
5.41284040583,
16.02912058682,
12.6612476551
],
[
3.99866249926,
12.33982025353,
10.301001816160001
],
[
12.440559679020001,
19.312409866859998,
14.789920347070002
],
[
9.935372259780001,
19.22485224044,
14.69102245754
],
[
6.76434258852,
18.33724249126,
12.682589363509999
],
[
8.56723804398,
20.04116068064,
12.586501403849999
],
[
10.08114993974,
22.42063151999,
12.43041006416
],
[
7.283592228,
21.148061378620003,
10.534850424230001
],
[
8.88248994996,
23.098348503889998,
10.25202119304
],
[
12.97162054914,
24.92812085918,
10.61080849081
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4517249844559163520359836526220734447799443206340287883173400068310052115357570356515866363784607121258817094635486299955722444844044581839298451755689586
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.014496914538919447, 0.22636002341204384, 0.13154798089338723], [-0.04104613763924617, -0.01654094246500503, -0.20696309828], [-0.5423086338274796, -0.5049417464551875, -0.04423379276221587], [0.06818105830128648, 0.09178585274632614, 0.5957387524840639], [-0.22961092770102826, -0.2822249778497641, -0.1392679786932169], [-0.42462250470855506, 0.7369767112992516, 0.0926790543834609], [-0.1422406894959089, 0.5844757729456859, 0.13795105906586969], [0.23736897784463915, 0.21440387415181342, -0.7329225940239663], [0.5302964344933011, 0.0436429529918832, -0.19159972158876504], [0.059618766729650996, -0.06724003412399425, 0.21328081578940566], [-0.8165703874097314, 0.15181393928205617, 0.3628296121747557], [-0.2312240385448347, 0.44276884470443784, -0.4812217665370804], [-0.2698985895689597, -0.3742607419349777, -0.33241396241374027], [-0.5150605845758195, -0.23672003111691087, -0.10831291124805964], [-0.02035903236467433, -0.39093898137011224, 0.21845490610192722], [-0.29611305488818407, -1.0881551071848885, -0.2273930931236177], [-0.5547774612870326, 0.08335674437792491, 0.5472914339793713], [0.798219387510809, 0.6367535226507337, -0.3824836477377537], [-0.6051916745885246, 0.051396889368598805, 0.22970605856048132], [-0.40406086932428886, -0.05914876886186678, 0.19888006055166307], [0.15651803172679352, 0.691804465464053, -0.32087176094734604], [-0.19432509215687915, 0.035825767449152876, 0.1632157584531494], [0.6462033594300229, 0.06428789215577856, -0.203776985819616], [-0.4980779263904352, 0.11183378148954594, 0.8197163906428866], [0.3625848430444873, -0.24514194039324536, 0.7582335732888178], [-0.48323648387403717, 0.08820687554744422, -0.7485394816001222], [0.3887499431609685, 0.5407037505174638, 0.3139945711401841], [-0.2284868408968967, -0.22540100150458486, -0.1624680813199347], [0.6878516496985638, -0.2224200631681023, 0.3545845948749176], [-0.18358610367678574, -0.38557000135092745, -0.1723231241384077], [0.10120895004079616, 0.6624285702858163, -0.025794861095907215], [-0.31850891608687726, -0.3809348145016858, 0.12136075139812144], [-0.14959610470464554, -0.614708360079862, -0.13822873833130017], [0.3155639732107283, 0.07724985742190167, -0.0639690752213954], [-0.32159475547918914, 0.35248194577057446, 1.1130531670976276], [-0.01203996726072148, -0.15326507055436145, -0.253608072663704], [0.5366928277945788, 0.6997733461610463, 0.41301551141356035], [0.18374911169001065, -0.2906746550526417, 0.07836006026276174], [0.004662954775784675, 0.04312718946738916, -0.28805984196983786], [-0.058316759507299115, -0.6030957103553863, -0.012314046980118615], [-0.17075063674269209, -0.8440256676687405, 0.01034406685814783], [-0.18646111251571518, -0.3288149306012439, -0.13315492108685076], [-0.44818667570550397, 0.03158807332616638, 0.1281417819041065], [0.5119778305086791, -0.12893316781058342, 0.14290094908259918], [-0.24012880121050115, -0.5150179042442811, -0.08986112406020329], [-0.540146849324017, 0.05122719648416906, -0.47700258436512255], [0.13087589422687307, 0.04666091523042315, -0.009855042818473013], [0.7213387406677576, 0.7775795905555327, -0.10837410353062675], [-0.28163156697512187, -0.025047183962692513, 0.12713596589821383], [-0.20577884763502513, -0.3930277465111839, -0.5541598820318807], [0.4451198624850827, -0.06862380246338955, 0.06658903051281831], [-0.2852218570329658, -0.5629546014330987, -0.05962493737999389], [-0.07988883888521518, 0.22629574580430534, 0.591952544277833], [0.16407399307167442, -0.1156318167756008, -0.46294687132572043], [-0.5295657266485294, -0.68991470379654, -0.27943070168615425], [-0.42762555454209966, 0.292826669359728, -0.2661699740992624], [0.11947767460181315, 0.24378285465522165, -0.5453785323730723], [0.6018415256731918, -0.3703115257155218, -0.08513903388529916], [0.13746203502619486, -0.12382592621010993, -0.36787154772576675], [0.06971600757408282, 0.08732190144409999, 0.9313295713826738], [0.018353056782369963, 0.09293513637269124, -0.09759397738158065], [0.12658677801769574, -0.28697997815983034, -0.19750194864174878], [-0.15731970205050858, -0.283027676615203, -0.32163177938124654], [-0.6073118072021727, -0.22207862051579516, -0.442330728530092], [0.8018575001088105, 0.06972320666614953, 0.46921368096979715], [0.24730372489670796, 0.2985340067060485, -0.10964988548902128], [0.5157635244940482, 0.42439367642500586, -0.1270917429040897], [-0.02550895429668619, 0.3523857864693976, 0.35365488355658736], [-0.29737906665020236, -0.17815593137503383, 0.45169777575061393], [-0.29753487557136055, 0.78405671653213, 0.13176395365538873], [0.010977072739156974, -0.5558038461274016, -0.04234814486159805], [-0.29383865601596354, -0.015555181072726776, 0.18257565968313588], [-0.032555836988277846, 0.4482396404542805, 0.22910390593118668], [-0.10886569867461109, 0.2372229391198572, -0.040898042031016574], [-0.6562306662372352, -0.031747996014219876, -0.4522089112873508], [-0.2842659204506782, -0.145139866715348, 0.7229364248857068], [0.49326173379780186, -0.9362234113254553, -0.37798884318381304], [0.20091277561878668, 0.4825865087045851, -0.49364688522337113], [0.22321402017888872, -0.22717506347816854, 0.3451645829056191], [-0.15694277815872978, 0.04797886329949418, 0.24827663076743853], [-0.23202982263544503, 0.14976476914735148, 0.6141046647879816], [-0.1895227835275173, 0.3502049757940444, 0.44214252369463347], [0.10405979049921592, 0.7106727715500551, -0.08281784091464499], [-0.06250303154409477, -0.07764015105609008, 0.24632207727132494], [0.6608056892456335, 0.47878178854732534, -0.08219974743863118], [0.23566279302482734, -1.368021353941079, -0.16355308733856128], [0.05851216343482427, 0.06423184208183057, -0.32083062327839335], [0.5923757480471835, -0.9026694716442134, 0.40648850601335795], [0.6326526112770149, -0.04260216996738076, -0.2272537392700405], [-0.16508495128618617, 0.24636989981148244, -0.24208181204402895], [-0.26565163947045883, 0.22574604370292534, -0.04085998968723536], [-0.34017458366166065, -0.13929266129458848, 0.08183979283529536], [-0.03442708670476224, -0.4220858531967613, -1.1891923074578072], [-0.12664179964991992, -0.7602724590062844, 0.723479442115882], [0.40521889470530637, 0.37405453936935246, 0.6203863868370537], [0.1386138897568695, -0.14592096820458678, 0.18806805270917865], [-0.5595365753639941, 0.14415770486910315, -0.19217102096634517], [-0.15324604438247083, 0.23244377042928122, 0.383491520627094], [0.6235694139722662, -0.08309089219231831, 0.20975583178102408], [0.3185577670687586, -0.36371252939465226, -0.3828806262431469], [0.18401290699216963, 0.5955757444708389, 0.6263246093503709], [-0.11862201108759772, 0.2615800386858687, 0.45998753026543804], [-0.44016380181801024, -0.10144086364951682, 0.18849177069939113], [-0.022489963616422422, -0.21210787800339279, -0.4779857746530912], [0.26527471557868004, 0.43798196270093326, -0.5435705318226026], [-0.5179597617952586, 0.29704173776479054, -0.22469189093601324], [0.06317408976888514, -0.21495511891577918, 0.562711889186278], [0.42220875198275737, 0.18477086854262248, 0.249165718637678], [0.0767268948053409, -0.35158565880826825, -0.4173056560644615], [0.454199460243798, 0.8271612802815953, 0.7851185826119707], [0.8886872921880642, 0.2740329252987026, 0.34613903143893526], [0.027316954847155853, -0.04940891151646123, -0.31728198511036404], [-0.30465580606706705, -0.24324395119194175, -0.16174200146292017], [-0.4205329061937981, -0.6011123604910059, 0.42908594178991927], [0.39096057864631234, 0.17478367096263905, 0.02907816129919186], [0.28760578494877276, -0.09494882526792424, -0.11900304874627178], [-0.6444077001802391, -0.02823586752738602, 0.36486284146274117], [0.15460307323704692, -0.9324603430580102, -0.15918272423320243], [0.10851500004678961, -0.7541984821854233, -0.2332757797838489], [-0.020561121163404302, 0.5298135811039693, 0.6649893901781196], [0.21935170728509532, 0.11594086351360773, 0.13054782131697557], [0.10549086715790677, 0.10524404114419078, 0.020036101663395905], [-0.4513625037486497, -0.05591483386132534, -0.1788218473912051], [-0.25175996288600544, -0.08089774021627931, 0.26950881015563316], [-0.005397776387451669, -0.5031635707147085, 0.08371618476039883], [-0.12124967969194923, 0.5765346601752357, -0.29475499759188417], [-0.13111603536938424, 0.5602004344967177, 0.05178718300278722], [-0.08364110851456022, 0.08771682306604558, -0.47937982740972473], [-0.288519041199522, -0.20782081867766308, 0.34884794693946836], [-0.2716258574441098, 1.0498651933654708, -0.4539588048804249], [-0.43381471683602824, -0.30764702882078776, 0.583364541663102], [1.1466503013312697, 0.769871419835527, -0.43870547145363825], [0.287026772258264, -0.33613383612878506, -1.0329864077941922], [0.4424855090095264, -0.27066889242009834, 0.362799787364765], [0.2547007919952592, 0.10411686901488774, -0.36005590484562217], [0.09770607752947667, -0.04386201107905615, -0.229079737550677], [0.06037004340889905, 0.05831778794902293, -0.18597208847604033], [0.14862474149650073, 0.12831713121801722, 0.3283068803896785], [-0.08303587056009412, -0.4923536197556717, 0.019553762494925898], [-0.261292589224062, -0.36111674248373904, 0.6464234459589197], [-0.26779079825599744, -0.47757851173045984, 0.6556156580863929], [0.2379526185229051, -0.17496467670603078, 0.3837578870335625], [0.49495146355003256, 0.1681949590590077, -0.08595613083487148], [0.05669182158366882, -0.6280374790413876, 0.04047998047028511], [0.18207480856363714, -0.3392505287728114, 0.03855679444674798], [0.3126637675495654, 0.2283330888591861, 0.008677991265564861], [-0.9066325718269409, 0.7669254485176542, -0.07094293855059608], [-0.23159273490282295, -0.056211025077784534, 0.4039317998879498], [-0.6120364684813863, 0.2816536784721839, 0.03753812291930759], [0.5764883802976639, -0.5614237659271977, 0.553776787489759], [-0.06709193851576466, -0.08397689473738636, 0.1120600386687856], [0.03573886412349037, -0.10271613138704946, -0.21598870284821486], [0.2707779072428229, 0.6815966671343109, 0.22389690548350297], [-0.09815087857502737, -0.29728187890730173, 0.4301025564339121], [-0.8215804412673041, -0.31670194397813145, -0.9169344725744123], [-0.6042444797608895, -0.4012007728903547, -0.44995251014529714], [0.15945680395259956, 0.2813189206910816, 0.17498164599447374], [0.8170275297559679, 0.1305961580779949, 0.08439598473984163], [0.019871036766723332, 0.09516788335509718, -0.47618085942779304], [0.3616746721189096, -0.5984368693464969, -0.007945226537345501], [0.08785514847789892, 0.056330838538609165, 0.23547870195626416], [0.31049786927920753, 0.4658748449134264, -0.027420827461261333], [-0.10491391135084563, 0.05635295003567123, -0.29404794390676026], [-0.3409068341690181, -0.266020850049309, -0.33418699594560014], [-0.10348180625043096, -0.22311991776115953, 0.4342718591822647], [-0.04141380555551062, 0.7777945348758105, 0.5590177265143287], [0.42525859591473564, -0.06340291805243434, -0.708671423955508], [-0.732307585873124, -0.041935739730347574, -0.8051505705084714], [0.0951807388766449, -0.3454808287356927, 0.06027799787461746], [-0.3902139299548215, -0.19726077905751377, 0.09470199925420825], [-0.5556938028629532, 0.16813479521816443, 0.3480236508978293], [-0.18154464685500968, 0.3583826301609725, 0.1607737235799468], [0.043772022428222195, 0.12983768230668014, -0.6385435254710365], [-0.4122014997891595, 0.2144758650724806, 0.2593318650776056], [-0.821777387857415, 0.37270573804856694, -0.25869577387142495], [0.5197266246767756, -0.3103687998428685, 0.2625457454645326], [0.22915995600513467, 0.2810386703213416, 0.03955181181454058], [0.6662965396090907, 0.23328503575936324, -0.037202850917343364], [0.3185407977803156, 0.9236573961230016, 0.13254711202807512], [-0.7173206188528058, -0.0015128377757342867, 0.25403693286253554], [0.34672370055892504, 0.8995064991226153, -0.4222658304984292], [-0.326065905873482, 0.14339305844744546, -0.7190915955012182], [0.21119462175264359, -0.34036381693884293, 0.5105889199606647], [0.004691236923189633, 0.10625705624215018, -0.12182612127814847], [0.3985479074637697, -0.042119830798910754, 0.31876962606386483], [-0.25880170336897806, -0.7236815309146118, 0.431016841126385], [0.019360929671710277, -0.28335780640854813, 0.7402255587047883], [-0.551117751412831, 0.4389337855163256, -0.24416594919734336], [0.21479365356513994, -0.07774299522847175, 0.41190993656045743], [0.15294882472428784, 0.73523555946083, -0.051553212510618944], [0.35163502401101143, -0.005923824329183883, -0.13084606941688237], [0.2837948941411702, 0.13675600978279473, -0.8470384876986615], [-0.23446003042882377, -0.6141427171317628, 0.8271047159867854], [-0.3329590365273631, 0.02542205097102368, -0.5119937713553983], [-0.10034814431796163, 0.4289717847585756, -0.4740895231824119], [0.5813128004240878, -0.42377352606554436, 0.03297595543245695], [0.10531603206485794, 0.07454299880481625, -0.38385661743904886], [0.6007858302436941, 0.16102003537280085, -0.09977890182382912], [0.11675898890490385, -0.5589436787102138, -0.16257966724696882], [-0.037035214916361255, 0.34584901087281905, -0.4308805725979793], [-0.4490886190972912, 0.3141046144046325, -0.0635921513296166], [-0.18804902653728806, -0.1399308093842167, 0.3208450214625268], [0.20016407004384815, 0.16049604431451628, 0.505863744460589], [0.28649661054963654, 0.38608267955025005, -0.3872648733117773], [0.020566777592885294, -0.03829505602803664, -0.09147217802056207], [-0.25511371134737154, 0.4291589611523103, -0.018977835129588574], [-0.4896097372365289, 0.031271827496092766, -0.12576093931347096], [0.5203945975763945, -0.09053783871447464, 0.09593870042709776], [0.5910675701744887, 0.008644052688678912, -0.07939210153261174], [0.15697568829389189, -0.294009891562979, 0.44271896528083277], [0.093104829257121, 0.06289692472431656, -0.6434347943095085], [0.2840746302900483, 0.8308503007449255, 0.35061583826270915], [0.6558095193513322, -0.3487245339326104, -0.030416163981877315], [-0.6641275560135613, 0.5582206841783708, -0.21166461962042782], [0.05230706029417654, 0.1282461687390739, -0.5470137547139408], [-0.03765176572978933, -0.19078673840608795, 0.20820288477806098], [-0.5229055380450929, -0.2798677894187763, 0.10796786904971915], [-0.010248935998694789, -0.2829839678419408, -0.35982501967862535], [-0.2775620230739794, -0.17945382483049044, -0.16765194182883253], [-0.10000670166565451, 0.18783768176304375, -0.046762730961081], [-0.36648263717775237, 0.3181638738885368, 0.3231986103474812], [-0.09154314049950542, 0.6293698252945921, -0.23354008930686976], [0.04486782708494883, 0.1157737417334875, 0.1787477995870903], [1.0653252435787446, 0.17639009693524066, 0.02543696337601902], [0.0822871649851556, -0.11485997126187643, -0.10689314744833077], [0.2429647292639255, 0.37436872831597845, -0.08907796568751691], [0.15857182984925533, -0.11211917406790506, -0.028843162365299754], [-0.7820085748391492, -0.030481984252201583, -0.6440246056381174], [-7.620753173481349E-4, -0.38610890481420734, -0.22761883608199543], [-0.13478602966082395, -0.6790697858188934, -0.24404973528255208], [-0.2825746480358618, -0.24401579670566612, -0.26063592918340506], [-0.19429578156775038, -0.087080731859865, 0.1887807628237836], [-0.2173349330646909, -0.05871219535010662, -0.3279860065718477], [-0.3580185617907414, 0.5327276707284038, 0.14185296696603003], [0.4325944707307198, -0.20568577365901974, -0.03631273460538006], [-0.09912789821265318, 0.6193913694692611, 0.1715188827103831], [0.2074716627124273, -0.2685770419538553, 0.5374934696765701], [0.6751174842742661, 0.3672246578814861, -0.18682466666508432], [-0.09364013317436756, -0.42762349765865204, -0.11912697597399169], [-0.26002194947428653, 0.21699400463324564, -0.00548313705052845], [0.0695730541744723, -0.44985480818153456, 0.3045946137845], [-0.20957276915418474, 0.8235745897697847, -0.3433786938522114], [0.5789365858212094, 0.1015761037361987, -0.1537618079069649], [-0.7258057772951552, -0.024681058709013787, -0.13051696806526103], [-0.08335211639016774, -0.3485836374164475, 0.22319088024010283], [-0.32905867128978844, -0.3484746225937229, -0.14668098663848728], [0.18772969538204298, 0.14700700266493716, -0.2387450328711058], [0.25513582284443365, 0.24863761381249816, 0.1734528673720203], [0.4362526379423356, -0.3280050327437383, -0.030284009220366875], [0.04689282883914381, 0.4188015245517528, 0.1286981688766913], [0.18438366023360553, -0.4363086880162836, 0.10354968340420286], [-0.33409803573649, -0.3805728030149023, 0.3243005856545507], [0.03823592062891719, -0.4247397470650702, -0.2095028351169652], [0.1940078178850817, 0.6654295632359133, 0.1575881253404247], [0.05934417278939194, -0.052764202640413045, 0.15335814453036686], [0.023693754654149808, -0.5089125599508435, -0.4997018358723416], [0.1874530445583363, -0.055086938273652936, -0.154282713640078], [0.16342196101877465, -0.6510565759247137, -0.16393566765982107]]
| null |
[]
| null | null | null | -719.447287 | null | 1.449128 | 0.610171 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:49:42 |
11722835773285018272140617242080889970096281186051532984651504904568744885647180419311890469666749986484582134378131672001439977507598186468641675412959162
|
PO_1172283577328501827214061
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3264102880268373692694115623893125648646346978669668183382243581079495945837504850589699246517477520475624154479731366641487943279348480433508900010814403
|
CO_3264102880268373692694115
|
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 |
[
[
8.30515255119,
0,
0
],
[
3.32206207883,
4.068677908130001,
0
],
[
0,
0,
21.00702512458
]
] |
[
[
4.05309893725,
1.22135109954,
4.55119208027
],
[
8.0933917911,
3.1259279155499997,
5.4512110301
],
[
2.3173719184,
2.61068943773,
6.3329786652
],
[
6.62923840865,
1.0805476833799998,
5.35975866096
],
[
4.82204074418,
2.50246215769,
6.83184969841
],
[
5.726531239660001,
0.33935062656,
7.81817212517
],
[
7.16516770717,
2.29206138249,
7.90394113333
],
[
3.2296201487000005,
0.39860257525,
7.05934818248
],
[
9.87700932845,
1.94425979924,
8.52258079695
],
[
5.69963846452,
3.6054575294099998,
9.301211834750001
],
[
4.17483081433,
1.39041785927,
9.409021064960001
],
[
3.30373138755,
3.86170090812,
8.43556822284
],
[
2.42090010668,
2.91390785873,
10.82057954538
],
[
8.92626876317,
0.96842036885,
10.67463252878
],
[
3.2541210438,
0.51932901603,
11.68999089753
],
[
7.72462950688,
2.48880939109,
12.636767927080001
],
[
6.105490764670001,
0.5186516694700001,
12.482121240600001
],
[
4.73775872339,
2.80383904273,
11.47426130994
],
[
0.25880988716000003,
0.11469911475,
13.16479132122
],
[
4.40311248036,
1.81062143966,
13.95822873148
],
[
2.64538757362,
0.06327898566000001,
14.18394918083
],
[
8.65671129114,
3.67927242914,
14.75725954263
],
[
0.93012912113,
1.13532808642,
15.51041070788
],
[
10.78879188299,
3.39920021012,
15.74403176984
],
[
6.77958817789,
1.4773193062099998,
14.62730954674
],
[
5.15488249364,
3.0214207498200003,
16.59645124852
],
[
3.27097003948,
3.75280157329,
3.9652820141
],
[
5.82454011183,
3.38666929876,
4.545990270360001
],
[
1.59788170212,
1.71893094087,
3.93571160334
],
[
0.73763040384,
0.7729476768200001,
6.2530200205
],
[
6.57988736163,
1.30550082608,
10.0205485897
],
[
8.19087148627,
3.29997952262,
10.330937359049999
],
[
1.8914585181799999,
2.31371001356,
13.27796111444
],
[
6.17101875258,
0.98053852215,
17.03659951004
],
[
7.940052171810001,
2.69000777826,
17.1016776975
],
[
3.3293700132,
1.05848100248,
16.43399920129
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9816296742754376805722448271937265339125254265315431581831918432622833430367508249785301048997607554467287432474802526728925465361209523784474536784806890
| 1 |
VASP
|
DFT-PBE
| null |
[[0.25373405677487154, 0.7803646107436283, 0.4185387576913177], [0.7461822931691344, -0.08845884376977929, 0.4000257782208942], [0.22570799135914413, 1.135100386551947, -0.43290248902700285], [-0.47848765421431383, -0.2322257407838321, 0.3278857335037756], [0.06337309324244365, -0.27963073360143664, 0.16229890265636687], [-0.033412014723355206, -0.9738031861345775, -0.511411673339718], [1.195746052342829, -0.15287889068706828, -0.7058853753256886], [3.378431062737683E-4, 0.42801276285111656, -0.1800750036316757], [-0.1486890191042393, -0.15881402787521418, 0.3622058622692609], [-0.3246338007730673, 0.3881426483230548, 0.18254583487314519], [-0.8248894525136843, 0.7927254518221806, -0.3803907688297868], [-0.2659966816687993, -0.07068171435274666, 0.25821086359864537], [-0.2614915926976205, 0.05119582901159265, -0.19497506732633127], [0.5072788802725609, -0.18203675621985593, 0.3853735689816784], [-0.25573386170683304, 0.5220524456351869, 0.27074499710766076], [-0.1811306990611735, 0.2294186090986746, -0.1415428917862993], [-0.4909616238824859, -0.004715919524561232, -0.5870047111445511], [0.6967085898240727, -0.6293297160673632, 0.5015504598709021], [0.0686891085128519, 0.20396364799248873, 0.17641066576971698], [-0.06744006603927657, 0.5515995763604391, -0.12386500699561498], [0.26848088265267844, -1.1028793073447714, -0.3675655863129313], [-1.268725305506582, -0.6009416391648523, -0.005972161090203265], [-0.21989883828216578, 0.2984080225948809, 0.15751664864061946], [0.9277793905520588, -0.6416123955749055, 0.0517789554689967], [0.7064237645681066, 0.9399705387461812, 0.3108927909011531], [-0.42297082730010555, 0.6008547358391899, -0.7609394034641794], [-0.10837975996010774, -0.38685452506397444, 0.1447860827623551], [-0.2679136970419935, -0.4595087906430014, -0.06219707013125932], [0.053013085537576665, 0.2532429758517491, 0.11053177426719406], [-0.593029836983531, 0.03164206651666676, 0.4315058651660598], [-0.1329368914414016, -0.42584583613903493, 0.6743446103188178], [0.4430336684483207, 0.07685287891650844, -0.5206326818354581], [0.1451501511325862, -0.5615446078297462, -0.07654794594539681], [-0.44428785313051505, -0.9639584277333425, 0.15364199444614027], [0.08968680318801636, 0.5211895830289048, -0.45138255836226415], [0.399684849789449, 0.11098480284653531, 0.022500762254522497]]
| null |
[]
| null | null | null | -102.265844 | null | 1.403863 | 0.743037 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:07:18 |
8303440006377857858867507764688302510206971549094177926488148891129800153657872085906859075497941755499937495324755081956574769173035069908330968824835627
|
PO_8303440006377857858867507
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3271899168429454127447191778709256664741616272947496723911117082498347028366881826751624627374978542472295514394167641078408344084294893377264158026519690
|
CO_3271899168429454127447191
|
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
|
Cu21Zn11
|
Cu21Zn11
|
A21B11
|
[
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
] |
[
"Cu",
"Zn"
] |
[
0.65625,
0.34375
] | 2 | 32 |
[
[
7.4555853365399996,
0,
0
],
[
0,
7.4555853365399996,
0
],
[
0,
0,
7.4555853365399996
]
] |
[
[
0.46207206463,
0.07895850017,
0.47227988896000006
],
[
0.28041089230000005,
1.98142919172,
2.36528889575
],
[
0.08895994547000001,
0.23981243286,
4.4627613118000005
],
[
2.20020154706,
0.29886858606,
6.07121067861
],
[
0.01203877675,
2.0274887578,
6.1574876966900005
],
[
0.29322226747,
3.8397612297,
0.50008814031
],
[
0.15845146911,
3.7432816790600003,
4.09357039421
],
[
1.92145756231,
5.7250601276,
4.14796978981
],
[
2.10536773689,
3.88956207717,
5.97150844004
],
[
0.36577243417,
5.651197601940001,
6.0894514098000005
],
[
3.91170813462,
0.32053838421,
0.4403281817
],
[
5.93185191566,
0.29238087604,
2.34410064867
],
[
4.09231095295,
2.02670028407,
2.27026987363
],
[
3.9191906974,
0.51767798379,
4.219022385600001
],
[
3.94782975664,
2.1035897021700003,
5.994771060960001
],
[
4.01361174951,
3.77093117731,
0.37082078275
],
[
5.81495142459,
3.71194910889,
2.19249143817
],
[
4.04556874854,
5.6476785748900005,
2.55118877585
],
[
4.01277035808,
3.83452766917,
4.42462881718
],
[
5.88880865848,
3.7238714667,
6.10421015633
],
[
4.0078225531300005,
5.90538248212,
5.83364195623
],
[
1.98946209858,
2.03272231833,
0.35093960286
],
[
2.17445179424,
0.01537259185,
2.2996391971300003
],
[
2.04387207772,
1.9845777948699999,
4.32191026971
],
[
2.23133832174,
5.75822894196,
0.35413054017
],
[
2.2903891831700003,
3.85917144206,
2.35644105631
],
[
0.0024500895099999996,
5.71799032288,
2.21980755491
],
[
5.88833769095,
2.05438153294,
0.36843948625
],
[
5.778977972130001,
2.22962908003,
4.15445220806
],
[
5.78810098361,
0.10443837272,
6.23336109495
],
[
5.689689936920001,
5.6285382428,
0.46896194917000006
],
[
5.84265913231,
5.55791957215,
4.22317113328
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13179851547548279611449835562497785924702956408280336012168562370308554527759227582908284579260253626085392629681979446850588889092511931949312106147289486
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.8503876081722704, 0.06365180094959798, -0.14814085966544502], [0.31760080204474717, -0.14630971917618946, -0.17139804080783463], [0.3022677643843648, -0.45186746863504373, -0.6787406844672721], [-0.480107449929325, -0.8890271921777856, -0.22289983123226276], [1.6762211701884184, -0.4179206642153039, -0.795712560809006], [0.07531895808543591, 0.35717575379807365, -0.05891119882366514], [0.837864273301355, 0.739543701841898, 0.2670816876874259], [0.3128807687532907, 0.11380067628634528, 0.06255188252597607], [-0.25528700377783464, 0.15692375198683917, 0.3448555361676121], [-0.5679985938675575, 0.20923492604791097, -0.05368311532064321], [0.28432968383755486, -0.5107236458264847, 0.21850581396725616], [-0.40718681794382955, -0.45078863326676005, -0.015177742960086065], [-0.6832108064198412, -0.121537129153756, -0.05291486935295218], [0.5235678545152308, -1.5675781291470134, -0.5504245816909786], [0.11065210194888062, -0.4536127342403606, 0.9615755282592594], [-0.5746387278573797, 0.3845616142407252, 0.11197107845967545], [0.10131076577145402, 0.8435705822059516, 0.2259306489923504], [-0.17425402347487348, 0.40535362057112634, -0.36814871277033534], [-0.5888265956582922, 0.7370204200725138, -1.0765234312885221], [-0.27230668586527634, 1.6562457465867277, -0.10505583630873233], [-0.5139046160782496, -0.27995057897754355, 0.42381466373449705], [0.47888874648660235, 0.3312379393025559, 0.3738107986808079], [0.025878164875536364, 0.35784372669769254, 0.5537654746307971], [-0.5428526794993787, 0.4339335018551291, -0.5706416890977662], [0.34385691925378614, -0.4197219798945688, -0.06369396706027446], [-0.4039107168326116, 0.002884779035305693, 0.0833809127584346], [0.7316097881635144, 0.08158216818347928, 0.5448226596213493], [-0.5213248231155867, -0.5850758686915329, 1.3617252337078736], [0.2739496215190734, -1.2859033676194913, -0.045733775016402446], [0.17212206378140157, -0.12865394588256718, -0.5041904697759394], [-0.17574783507871716, 0.2981709667775412, -0.22950294132002755], [0.4436265651021009, 0.5359338378024021, 0.1777029027956926]]
| null |
[]
| null | null | null | -90.3699 | null | 1.901981 | 0.856422 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:43:44 |
10158158762666805631107755998997541952175041846132801096193805364729678617002681016172080326492484662234376177875697371501556448060263888087962075219915779
|
PO_1015815876266680563110775
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
3297858910913206106433352796179234365364091384845093768664994707407074296076353355089776801260093331692970840247577771235574168898857714887274421621837188
|
CO_3297858910913206106433352
|
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 |
[
[
8.339025170960001,
0,
0
],
[
-1.6678071509,
5.0034161609300005,
0
],
[
0,
0,
18.71795359214
]
] |
[
[
1.14701760635,
4.54670995108,
4.54694808073
],
[
4.18390090811,
1.47732988975,
5.5440286759
],
[
5.906869469489999,
3.24419897505,
6.03488796933
],
[
6.71182177127,
0.64245792039,
6.0326707177
],
[
-0.0057997799199999995,
2.70209947271,
6.9009602146099995
],
[
0.89963794239,
0.13613078325,
6.54350115111
],
[
2.3867893572599996,
2.21115021919,
7.13629051828
],
[
1.5799426018200002,
4.75371870171,
7.41325117654
],
[
4.8818377451799995,
1.73942067431,
7.8556325650000005
],
[
4.03004798713,
4.07740932863,
7.86250128246
],
[
7.3714885276999995,
1.29945233297,
8.46753051364
],
[
6.660618604750001,
3.61690891969,
8.66598776395
],
[
1.0703081084300001,
3.04128076263,
9.24977053858
],
[
4.1995910061599995,
0.09364845369,
9.66624871289
],
[
3.34010172276,
2.3830798264900004,
9.75382750639
],
[
4.9634685892,
4.36717077852,
10.18938780332
],
[
5.75211165584,
1.9417091660999999,
10.394121092850002
],
[
-0.7133888054699999,
3.9928680111099997,
10.86966071213
],
[
0.00023812965,
1.36301178244,
10.74391238162
],
[
1.67754929947,
3.17059045435,
11.606417973920001
],
[
2.7012898319,
0.7520875194800001,
11.47255736
],
[
4.20614221742,
2.73798825685,
12.08794787684
],
[
4.9821697043799995,
0.33847748451000004,
12.06965951972
],
[
6.552777623920001,
2.4125708607,
12.67105859668
],
[
5.89966737052,
4.84114932565,
12.598481971130001
],
[
2.3536417099799998,
3.75002868581,
13.77589021259
],
[
6.43596180117,
4.76239191274,
4.21540810669
],
[
-0.50651234909,
2.72333005395,
4.22669016033
],
[
1.87459893896,
1.85791927992,
4.7788916515999995
],
[
3.31503990004,
3.85819775638,
5.44837993315
],
[
1.6847302313599999,
0.6800083203099999,
8.952791114410001
],
[
0.71211878067,
1.5028785553100001,
13.19398072454
],
[
-0.09859096687,
4.00981225865,
13.35623168451
],
[
3.1042581174,
1.06869941035,
13.919339513750002
],
[
5.77873984248,
0.6695517827899999,
14.086591196370001
],
[
4.78426808992,
2.96205767396,
14.43106954806
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3228102223862955356995034137915395294946319365947595051922105562473471922811948419469631679013281799469553397334868960244223599352473601355119072752710708
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.3198618311745581, -0.13549616867111933, 0.43119373310288145], [0.3432419111029438, -0.6892215340746876, -0.2245659068248457], [-0.04745075847431433, -0.34399678732822525, 0.4368779305104161], [-0.27702003428552807, 0.6971965854220238, 0.20084695534846242], [0.09165884019343479, 0.4078337077881102, -0.7232804386423234], [-0.25118403552066815, 0.13722806453402658, 0.2567520190134115], [0.31094575564992966, 0.1520628221792198, 0.6577316769331456], [0.4036906303037148, -0.34595853991640546, -0.9868834221989394], [0.5966057288572414, -0.2615538134219114, 0.2500440078698174], [0.3204629553621289, 0.3870679267216664, 0.11196593625105637], [-0.22086711616513915, -1.260193352965799, 0.2628316522637536], [0.006735779070137125, 0.3442158454153982, -0.976582549893192], [-0.8335972685892398, 0.6142645874760351, -0.6039066366546157], [0.3268768321727114, -0.8023084718047041, 0.0016671040343067835], [0.2275730704252856, 0.8566323063192851, -0.31233877996483933], [-0.11319492411101727, 0.4808314729028919, 0.5056966226804689], [0.6660733677550225, 0.01191089782438249, -0.7549466735394998], [-0.18401393543389344, -0.30391892757195244, -0.005506791210176233], [-0.2559277229717724, 0.08233807285048453, 0.1606688225241175], [0.15848595496531667, 0.24124877424773747, -0.6702915214852564], [-0.9643003846065116, -0.07818573939057481, -0.06596116684042826], [-0.7470245869409402, 0.6572457382186423, -0.2677008096051635], [-0.028760887027394426, -0.9218653364192511, -1.7308108568886058], [0.8092396548023664, -0.2690578384597396, -0.20457197127212629], [-0.7587853322736455, -0.8087125784189103, -0.1836889478491674], [0.49414773634286985, -0.4239416762873884, 0.6510766305383281], [0.28854886600951263, 0.7720404034310564, -0.1372470907059172], [-0.03515316656177679, -0.726614646710937, 0.341888996015263], [-0.6553328366123433, 0.012144868316550777, -0.6214014588184608], [0.4347598547802157, 0.5714058212985621, -0.16437789760106222], [-0.6020744677236364, -0.6460028132938787, 0.5520634035778804], [0.22696269026220042, 0.7405145508291809, 0.5609038886358084], [0.07184179661721184, 0.3418658560764771, 0.25568089695805646], [0.08038609045868052, 0.2602286662607737, 0.44574875459919655], [0.473836526518353, -0.4957546765363333, 2.2661553975832613], [-0.037526810060345604, 0.7445043904967276, 0.2842690057758497]]
| null |
[]
| null | null | null | -101.646905 | null | 2.367647 | 0.881289 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:03:49 |
10718657080914196167899454182594454038945454298236427470376922339741110797380753107470200643711861302841731016298304575852538666661065901847615103040112990
|
PO_1071865708091419616789945
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
3317234911715958463431433341874873287764022363707121229768598194709070629961329273601935430190097623648963756642498003679693877765025871132094920268843400
|
CO_3317234911715958463431433
|
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 |
[
[
7.55259935595,
0,
0
],
[
0,
7.55259935595,
0
],
[
0,
0,
7.55259935595
]
] |
[
[
7.55209134603,
7.39880993621,
0.12654738778
],
[
1.80110154543,
2.16686868783,
7.43234917447
],
[
1.8408480299,
0.18767791481999999,
1.7907984692399999
],
[
7.50621170013,
1.81283869129,
1.92294984145
],
[
0.06659163368,
0.00206908207,
3.73261876251
],
[
1.77156817706,
1.81350016254,
3.87333221858
],
[
1.8997295546900002,
0.16479100957,
5.72594914496
],
[
0.05164767520000001,
2.27584739921,
5.80802978943
],
[
7.526960730300001,
3.7930878183,
0.10037958513
],
[
1.9013117939200002,
5.56070833494,
7.4563896855800005
],
[
1.8518019938,
3.63430825945,
1.6934193177
],
[
0.16106031172000002,
5.5913318079300005,
1.84794958524
],
[
7.46461838793,
3.96236095706,
3.6942904724
],
[
1.7751189547300001,
5.63947103962,
3.90181252472
],
[
2.06860051893,
3.9070090428600004,
5.53892740962
],
[
0.01011257247,
5.55340040057,
5.54530928424
],
[
3.8498790939400003,
0.12643096884,
0.0576273753
],
[
5.7727125164499995,
1.63299259607,
7.44137164232
],
[
5.628977459710001,
7.51266765953,
2.0538417724
],
[
3.67227141743,
1.82532197672,
2.01829166154
],
[
3.65389839199,
7.37274796896,
3.9005477916899998
],
[
5.75412782021,
1.72312202271,
3.93733088496
],
[
5.8217407655,
7.46142215885,
5.73880814606
],
[
3.71915120786,
1.8774088688300001,
5.64294244074
],
[
3.8397612297,
3.72456998034,
0.0125414949
],
[
5.69925745708,
5.65629886822,
7.47079917529
],
[
5.64296889959,
3.55540796875,
1.9097098329100002
],
[
3.62683098844,
5.629919394770001,
1.84023947635
],
[
3.79011913533,
3.79265918493,
3.80314747307
],
[
5.91376993757,
5.73662793682,
3.61276017201
],
[
5.3868101892,
3.8878687107700003,
5.583018437260001
],
[
3.81995942636,
5.862021718739999,
5.62749047234
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10918672073351874471396134709666564685876527995543639877760081990935874808297060205719186130091612886164540217080670204414319798965194151177117289484347370
| 1 |
VASP
|
DFT-PBE
| null |
[[0.12864366146532902, 0.23779372427657544, -0.4262736678961427], [0.6020065905698645, -1.1804474674801944, 0.0027500531694857125], [0.25148588316660836, -0.5985165735800927, 0.1111889485287129], [-0.06459076824344256, 0.25279097571413167, -0.09138013248628048], [0.044403999867507524, -0.07032175974941082, 0.2068499696903802], [0.2364588069190614, 0.5588788868816134, -0.3194257718836598], [-0.39140949345875836, -0.5385347669219345, 0.3247695550806111], [-0.44037257548794506, -0.639741660079283, -1.0228721976613173], [-0.6064417455038238, 0.37094761692170236, -0.07734704516480234], [0.0646550458511811, 0.40227960825863834, 0.08929702377468986], [0.2993449330052779, 0.5537587897595923, 1.2455550276898546], [-0.11449795977509296, 0.3167759917822462, -0.07521405702960662], [0.41704494608747394, -1.4219332975452714, 0.04102813990907938], [0.6344734673490322, 0.4027089826783319, -0.7882316757099637], [-0.2904869644380451, -0.46806182623912257, 0.47149167938805103], [-0.20771900294700524, 0.24512805642997382, 0.9328902316985656], [-0.38966885584119865, -0.4251017585518536, -0.05975709214150433], [-0.1185767596517498, 0.9409326459788118, 0.49484450561075566], [-0.17167983384016042, 0.3275725729988734, -0.6962987557971317], [0.42241649721096836, 0.1671757733107054, -0.03647008618912401], [0.2832827301627095, 0.8992956685692328, -1.013641418969201], [-0.25196308012645924, 0.4827058079445478, -0.12659500555148626], [-0.11282417086958138, 0.02417403693917218, -0.5113175709219888], [0.3543495959410255, 8.628626062821662E-4, -0.011945864842992256], [0.059778175196842566, 0.053937140426425924, 0.08023079575838422], [-0.2139246203085149, -0.1581619958223144, 0.4852434878980654], [-0.1655636909086228, 0.3271447412417657, -0.045450953542352866], [0.24833679460828179, 0.08037580604144236, 0.13194907316567572], [-0.12369582833204715, 0.0025371657326556663, -0.7868803032848687], [-1.1970331471601854, -0.16329186314071184, 0.48243481355032214], [0.9298465584169301, -0.26376907689501244, 0.26077065504922503], [-0.11607867470459914, -0.7198937800457952, 0.7278076391105643]]
| null |
[]
| null | null | null | -115.271281 | null | 1.482398 | 0.750889 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:05:33 |
8220979158723675481754463159387405649664411512833297776882239341930271596456901509219483616995675619765089672803191100429901230048200035015455773358999464
|
PO_8220979158723675481754463
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3321374862440879715308177011613551108605348504342184430818065926602247092626414783766634073432691418919508349208005462166674681979986213531460662343682782
|
CO_3321374862440879715308177
|
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
|
Cu149Zn76
|
Cu149Zn76
|
A149B76
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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
] |
[
"Cu",
"Zn"
] |
[
0.6622222222222223,
0.3377777777777778
] | 2 | 225 |
[
[
28.27455153886,
0,
0
],
[
0,
28.221861384969998,
0
],
[
0,
0,
19.96934606997
]
] |
[
[
5.27721234073,
11.723048584719999,
9.364601947579999
],
[
7.32897973929,
8.083792520320001,
10.259519631129999
],
[
7.23414063735,
10.18968943421,
8.72212815188
],
[
7.75065972351,
10.40149252846,
11.13116940199
],
[
8.04965002028,
8.185839012999999,
12.5640378402
],
[
9.19131235539,
6.4421478803,
9.813899679430001
],
[
11.03609746217,
4.7852100249800005,
9.48966234799
],
[
10.74050977351,
6.6033404862700005,
7.62972161193
],
[
11.65039787439,
6.92267763869,
10.109159278349999
],
[
12.01548237846,
4.90250210703,
11.859930799310002
],
[
13.53286038357,
4.99428256591,
9.818508811100001
],
[
5.602687946350001,
14.047008756770001,
10.07744040897
],
[
5.615319401340001,
16.19489057384,
8.77908876416
],
[
6.39524163102,
16.25449177935,
11.028620191160002
],
[
6.632180632770001,
12.13020795206,
7.198209519050001
],
[
7.46248051285,
14.49949213416,
8.43004890673
],
[
8.59258033051,
12.62358083624,
5.23305252008
],
[
6.99694233887,
16.62448175421,
13.35652802363
],
[
6.7169494964,
14.451432279019999,
12.7091381736
],
[
8.40007102968,
12.8424907776,
12.1215400328
],
[
8.36325089402,
14.893808375710002,
10.80632880877
],
[
8.93990036269,
15.053111819789999,
13.243908574490002
],
[
9.396839410419998,
10.83069740962,
9.18950257005
],
[
9.29895754073,
12.91455939323,
7.7241320805
],
[
10.526018460100001,
8.6391320312,
6.32512038675
],
[
11.06441901521,
11.025931971999999,
7.1578597728
],
[
9.398289355400001,
12.87952258406,
14.5903094909
],
[
10.97734823163,
13.35133150549,
12.65018256403
],
[
11.80379041138,
13.50553897506,
14.89594095902
],
[
10.115281856240001,
11.05288824838,
11.73028243431
],
[
12.16937234183,
9.43275994518,
11.26428916811
],
[
12.61699258259,
11.659362132770001,
12.1331819268
],
[
11.25131903984,
8.99227830215,
8.90872125385
],
[
13.002408067000001,
7.36033876831,
8.2976011954
],
[
13.65124257024,
9.50829996193,
9.068479790149999
],
[
12.52873115076,
7.240638930909999,
5.90810774367
],
[
14.90803794524,
7.60497200364,
6.33286753803
],
[
13.054442041409999,
9.569107691,
13.46519981235
],
[
14.40337771565,
9.9246617173,
11.601512503130001
],
[
15.4997001654,
10.2031675724,
13.95084142056
],
[
14.2328504274,
7.50931796912,
10.58319074318
],
[
15.891481649120001,
5.65239883373,
10.14570953374
],
[
16.45482760801,
8.38783116567,
11.04086005517
],
[
15.04097249941,
5.755117381200001,
7.69857812317
],
[
17.36244024779,
8.24669965977,
13.78883917378
],
[
18.18015100704,
6.51245962829,
10.7949991292
],
[
6.11086191122,
18.64931933524,
9.38302259895
],
[
7.636262239650001,
18.944451931680003,
7.5455877607
],
[
8.68620232535,
19.13018776691,
9.86635170367
],
[
7.220620165,
16.4661890382,
6.72480248308
],
[
9.49259928034,
17.3486975211,
7.24371874105
],
[
10.93806742292,
15.447930779490001,
4.3878298486
],
[
8.777728779270001,
17.105101472690002,
11.504022224420002
],
[
10.631589271600001,
15.5567983637,
11.10382153463
],
[
10.541560388590002,
17.447738288420002,
9.59185171846
],
[
11.40782842936,
17.67089222932,
11.99524135821
],
[
9.97784929757,
15.239292163700002,
8.787830768200001
],
[
11.62757976215,
13.18110055636,
8.13392145753
],
[
11.49712175634,
15.67375177247,
6.6870509959
],
[
10.87692102057,
13.43563998513,
5.69551088392
],
[
12.57645233262,
11.38012072164,
5.34430140079
],
[
12.55753954664,
13.44961025793,
3.99866249926
],
[
11.99916255978,
17.87001095088,
14.26097089318
],
[
11.6014119595,
15.66266022255,
13.707737506760001
],
[
13.38692924228,
13.892901830829999,
12.84415768515
],
[
13.05303972236,
15.86644099348,
11.59227836448
],
[
14.545747495730001,
12.11496236269,
10.105539707670001
],
[
15.005787520679998,
14.47430860073,
11.15273865651
],
[
13.522610225080001,
11.725271128120001,
7.68412100753
],
[
15.37151232892,
10.04855263654,
7.22428736161
],
[
15.92712172007,
12.391838352630002,
8.064657480000001
],
[
14.49631178039,
9.604319128579998,
4.76062975333
],
[
17.248429063139998,
10.349072254840001,
5.29740044328
],
[
15.77322117316,
14.3960486142,
13.52689126701
],
[
15.017217743880002,
12.1484222244,
12.3781908778
],
[
16.93789212423,
10.37893900472,
12.23974759106
],
[
16.78208124835,
12.65576008961,
10.79905262502
],
[
17.59303970908,
12.69871867847,
13.3242006007
],
[
18.174102513930002,
8.32857921698,
9.10723142186
],
[
18.68221826933,
10.7910303017,
10.03262970061
],
[
17.336118983810003,
8.13758865414,
6.70201082969
],
[
19.74066752119,
8.53775230154,
7.25621790179
],
[
19.52781136471,
10.92201748451,
12.50860125768
],
[
18.82728156034,
8.89124782931,
11.59317796538
],
[
20.528617365960002,
9.047540256260001,
9.48976818339
],
[
21.575340055500003,
9.48116905714,
12.10625740104
],
[
19.92685844864,
6.57083843493,
8.69382776592
],
[
8.923887466670001,
21.54399161002,
11.102662637000002
],
[
8.42561969524,
21.339591702,
8.68537151746
],
[
10.882630840400001,
21.97518090493,
8.972852214480001
],
[
11.46653003397,
17.64079264156,
5.06521874276
],
[
11.70654884586,
19.753568856450002,
6.03996806853
],
[
12.0631718097,
19.984337654380003,
12.99683054142
],
[
11.658668910900001,
22.09228248326,
11.25359979271
],
[
11.01844940922,
19.8029675294,
10.443921940320001
],
[
12.84792013362,
20.070868677420002,
8.56414235853
],
[
13.45561112511,
20.58883770856,
10.88717117906
],
[
12.0695219337,
17.850367900640002,
7.52804025138
],
[
13.993720632870001,
16.16318757977,
7.32023773525
],
[
13.78024004753,
18.170371816080003,
5.7488307584400005
],
[
13.20718898246,
16.02524171941,
4.7262385401
],
[
15.49755170678,
16.571870976870002,
5.2735821865100005
],
[
13.76792080697,
18.37759752928,
12.4230121697
],
[
15.53918206137,
16.60185943746,
12.06361102661
],
[
15.209250785410001,
18.7515986658,
10.66819773646
],
[
16.26246118497,
18.977821833300002,
13.07577845805
],
[
14.75872007115,
16.52983844776,
9.628862357840001
],
[
16.52159916187,
14.57642917819,
9.338799277060001
],
[
16.422441975610003,
16.671948931110002,
7.42350133503
],
[
15.54601902821,
14.39630791093,
6.877999224580001
],
[
17.59025094629,
12.51786185518,
6.1830099034
],
[
17.39609061322,
14.780580373020001,
5.05574118269
],
[
18.31707026402,
14.854929741520001,
7.1569601719
],
[
17.998600961879998,
17.30874994937,
12.49731920404
],
[
19.17551177696,
13.03843972893,
10.934648939499999
],
[
19.063728427479997,
15.22941242911,
9.37128016132
],
[
19.73319025018,
15.404077881500001,
11.94671053554
],
[
18.36563812908,
13.078530178449999,
8.710740262840002
],
[
20.036900805789998,
13.15345105811,
7.0153524067
],
[
20.99702897105,
13.475878604210001,
9.2820820862
],
[
19.52057222335,
10.95600123145,
5.62027249806
],
[
21.80448957181,
13.872348596150001,
11.63685094319
],
[
23.0342281268,
9.68137259155,
10.40938255753
],
[
22.78764222834,
11.83076256307,
8.46675262345
],
[
23.64223133272,
12.16068854726,
10.87540228258
],
[
22.096902198469998,
9.64020791272,
7.82370202482
],
[
11.602798403240001,
24.22319888571,
10.08833087163
],
[
13.53408807421,
22.469760312669997,
9.326887502790001
],
[
15.12225937838,
20.69192138816,
8.886501111620001
],
[
15.83009182535,
23.38044747082,
9.9413307928
],
[
14.22619867251,
20.48979164947,
6.54188186949
],
[
16.01617162563,
18.88143224275,
6.16354148157
],
[
16.94143231836,
21.02079960189,
13.844762599140001
],
[
16.086160575650002,
20.95276860677,
11.49783085352
],
[
17.945217586120002,
19.35886102392,
10.805439791409999
],
[
17.5493614395,
21.417909897999998,
9.55760867479
],
[
18.55219948043,
19.33148140594,
6.44482022415
],
[
19.521212527520003,
19.60899770005,
8.91554763715
],
[
17.811917899820003,
17.12899910601,
5.69465890895
],
[
20.346178303440002,
19.67007001762,
11.60883102104
],
[
19.80910069083,
17.533819511009998,
10.5965577542
],
[
21.371109484119998,
15.787630662869999,
10.06883069918
],
[
21.31513843283,
18.06256787764,
8.505440753919999
],
[
20.70984990492,
15.524280437049999,
7.70386989317
],
[
23.18745132715,
15.99263912444,
8.135508988529999
],
[
22.184782622860002,
15.92021066845,
12.506251711800001
],
[
24.09366164788,
16.40978935354,
10.55693827221
],
[
23.349241903130004,
14.105810905010001,
9.819149115270001
],
[
18.24277910499,
23.68834910827,
10.167310538879999
],
[
7.68414217461,
5.92324220587,
11.75888974293
],
[
9.336640234899999,
3.99866249926,
11.06273094058
],
[
6.17328892191,
12.142839407050001,
11.78187190004
],
[
5.23268738795,
9.73695205186,
10.80421210077
],
[
8.92898873295,
8.4193119054,
8.13672080386
],
[
8.6510385137,
10.54398931102,
13.517392539860001
],
[
10.06209956774,
6.32778743883,
12.238239436610002
],
[
9.71709203905,
8.6607224528,
10.651449284409999
],
[
10.62776861366,
8.831662499110001,
13.425469203190001
],
[
12.364469318189999,
7.26827784562,
12.56456172543
],
[
14.213519591590002,
5.57629259759,
12.08821246534
],
[
4.51570017888,
18.49416993061,
11.54545149175
],
[
3.99866249926,
15.91562799563,
10.54900061721
],
[
7.6629115933700005,
12.684388565310002,
9.69523173718
],
[
9.99767226799,
13.19735158203,
10.19912995189
],
[
8.76582229677,
10.60273854156,
6.74835085958
],
[
10.307007975109999,
11.023899932319999,
4.92131964115
],
[
9.971721427910001,
15.07630035593,
15.411899117559999
],
[
10.9005699407,
11.14222920129,
14.233379604400001
],
[
11.897327737900001,
11.382142177779999,
9.92206875
],
[
12.9670590434,
9.51551793621,
6.797178021370001
],
[
13.332201756940002,
11.673951542660001,
14.34662877417
],
[
14.636167969719999,
7.75225254628,
13.168929485360001
],
[
15.745698677390001,
7.92954800836,
8.73080136291
],
[
17.438149601179997,
6.175659634870001,
8.42498997461
],
[
16.577141579790002,
6.18989978794,
12.494731528510002
],
[
19.24046825371,
6.555561094940001,
13.17325815322
],
[
6.99259250393,
18.75311740379,
12.3242677415
],
[
6.74487945846,
20.80883775454,
10.71855951155
],
[
7.9788620129900005,
16.78407095387,
9.17119833762
],
[
9.1337008554,
15.00451220411,
6.1517990439400005
],
[
9.506050959680001,
17.596802157549998,
13.85307067804
],
[
9.504511054610001,
19.759839603899998,
12.502679767050001
],
[
12.265989478489999,
15.64936200454,
9.144681278150001
],
[
13.23606087958,
13.80040169123,
6.258618713160001
],
[
12.48685208298,
15.68651022994,
15.97067827894
],
[
13.86491895107,
16.40857224644,
14.066720600020002
],
[
12.722780356660001,
13.67046227888,
10.55974820208
],
[
14.02592105332,
14.14305967404,
8.74847058294
],
[
15.19358185444,
11.850918915,
5.79480036443
],
[
14.15016122938,
13.91564056652,
15.61499195839
],
[
15.76769127351,
12.40436926399,
15.11819000725
],
[
16.2524015302,
10.42943836583,
9.7945900107
],
[
17.923198531150003,
10.72195153612,
7.78073814419
],
[
17.97360793217,
10.95356172548,
14.65771076539
],
[
19.86818859465,
8.920987576709999,
13.882090744720001
],
[
20.785331712199998,
7.1825723387,
11.47447827251
],
[
10.25210056959,
19.52210154488,
8.17289005181
],
[
12.83716196521,
18.202021892450002,
9.99666153992
],
[
14.6439680387,
18.351281557070003,
8.02917087038
],
[
14.82422160021,
14.00846879586,
4.18400145174
],
[
14.711760904170001,
18.38930821629,
14.72336046401
],
[
14.402520448910002,
20.449378401980002,
13.402370627140002
],
[
17.362382038320003,
16.74165212555,
10.060649622760002
],
[
16.62366152986,
16.81984861084,
14.36202782487
],
[
18.39973829496,
15.14229931137,
13.87214221712
],
[
17.45719997318,
14.74516784818,
11.56621110546
],
[
20.36475241614,
11.08353818022,
8.03998195649
],
[
20.20660786969,
13.556382301220001,
13.36380949915
],
[
22.13021918239,
11.70954927945,
12.714080686780001
],
[
21.10884936292,
11.30119926386,
10.434798928840001
],
[
12.508839387330001,
22.21455941265,
7.16314095926
],
[
14.287011693350001,
22.96169912718,
12.16078909089
],
[
16.606881327190003,
21.03511913151,
6.92051859653
],
[
16.68142119941,
23.112620407580003,
12.515438224519999
],
[
18.716112056180002,
21.642529659190004,
11.907191597179999
],
[
16.836279556690002,
18.94222938828,
8.751899649899999
],
[
18.95667062861,
17.421940909670003,
8.08875090881
],
[
19.90295023178,
15.27065119272,
5.28048794636
],
[
18.554840073660003,
19.44838189701,
13.2213285919
],
[
20.569189366550003,
17.60625855054,
12.99351260163
],
[
22.36107794041,
18.168842494550002,
11.08327888349
],
[
22.65129977429,
13.955392342760002,
7.16916828529
],
[
24.2758890396,
14.42616936904,
12.32982939177
],
[
20.15142000036,
21.88742748302,
10.15800760722
],
[
21.922781798389998,
20.318518221650002,
9.51942855424
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4541320771300333656987874972129724277640375028010104119313911605113348327549248349165667734252046135591200640758088536411075228177951053264967011946220607
| 1 |
VASP
|
DFT-PBE
| null |
[[0.3291825985175083, 0.08309500595921357, -0.11429175720946771], [-0.35333195285530894, -0.018229129554650055, -0.30895880623951594], [-1.1974100710519642, -0.22741983260843693, -0.3107997169251477], [0.1284071198688512, -0.3159959187347313, 0.4311047728937713], [0.5057994668528506, 0.4156148978705069, 0.22695703383271942], [-0.10074615126507867, -0.3947678699078816, -0.8032592661783725], [0.0871748342775942, -0.40865954649233494, -0.19899061803697335], [-0.07248714379890678, 0.02664383973891786, 0.5008937998302452], [-0.04637295154775449, 0.20704485939704345, 0.8947761814139206], [-0.7560157387114073, -0.4274378639275031, -0.6648736904841903], [-0.2546056611358061, 0.472933554684842, -0.39166197590195534], [-0.05380601410663931, 0.12676778376108747, 0.33147499511989564], [0.09002618895687586, 0.11810881866741321, -0.7830555285139945], [-0.4538107092721953, 0.5514046866537758, 0.5208594532355596], [0.818524426684983, 0.16538114250264535, 0.44889372939062794], [-0.35624295715457194, 0.9743112363461428, -1.581765996947926], [-0.5999934158954934, 0.3415439538169225, 0.6491786413370245], [0.5840654246978831, 0.513795601255525, 0.40233051612396736], [-0.8345146386068841, -0.8285944138237338, -0.4786969421051105], [0.6807245485525144, -0.5753756063524943, 0.8806366503740274], [-0.5225075310979759, -0.5232156132248236, -0.43585771632039], [0.5621858412445458, 0.21458282301175752, -0.03021613206659498], [1.1310015320616755, 0.09520387881543077, 0.4037975882429917], [-0.5462074564024685, 0.1265780362630433, -0.3721925456283824], [0.25162060903242833, 0.49418476024492725, -0.1916778831597751], [0.2841018839957295, 0.03958677883315035, 1.3728432029631934], [-0.7654275231469153, 0.2349896779165893, -0.3960709055719573], [-0.7675846796626207, 0.5373227483504165, -0.6538127997445423], [-0.0724208093077206, -0.391422863201168, 0.6350864186164269], [0.8012836296269207, 0.03535988334826393, -0.7642016206121259], [-1.0689674699436413, -1.176866433397865, -0.7312704023946549], [-0.07331503938657917, -0.09951304963822252, -0.27973666309898976], [0.41698272536318304, 0.7275207038696195, -0.8808191987800049], [1.0744742611538176, -0.9192063003423231, -0.8562893210043923], [0.777639754396376, 0.8370204368669635, 1.026380212381256], [-0.09306472002989215, -0.13873678854286559, -0.035538832208208034], [-0.1606888771377319, 0.8823932288383064, -0.3508498087548775], [-0.7246775767241282, -0.7295045679548617, 1.1209413151193013], [1.5272390451928912, -0.059990034191948795, -0.7310163772888721], [-0.7695464322508009, -0.6028493985625322, 0.9656111335835159], [-1.047738375880618, 0.45461649336280563, -0.23138961766236918], [-0.26493687247240627, -0.10551503553841646, 0.1593287629579844], [0.127381763470206, -0.7499016526633173, 0.4906587477948219], [-0.23354780261979838, -0.43791665665147095, 0.8295606348232596], [-0.209935809082692, 0.36578072570124753, -0.3973369173339756], [0.9097482360292434, -0.15470694585115238, -0.28441761560494117], [0.061677192839870006, -0.1695046795942882, 0.5874217442635586], [0.3397698918433388, -0.008959784297890624, 0.15660184972728455], [-0.9886112042949514, 0.11538807608705626, 0.6935466457441984], [-0.052850077524351724, 0.1662856569987421, 0.5588768299981658], [0.48169793505520747, -0.28270577435564836, -0.5576375577209667], [-0.46217965379975323, -0.4255326756341327, -0.670046752354988], [0.09037277381780207, 0.9931636015854258, 0.32361358658304124], [0.5481188153461818, -0.8371942435182885, 1.1027594938839467], [-0.4292679759750348, 0.35021988819903976, 0.07284401307707115], [-0.7258813677618556, 0.5928534592278963, -0.23310608689941917], [-0.8320463784697243, -0.45904650608814584, -1.1854770617305197], [0.05651081584027708, 0.8451836930497582, 0.3256360172329266], [-0.02425374117276797, -0.1255470234349171, 0.42616156774824665], [-0.19218799025478817, -1.0013104027006394, 0.1672251385134486], [1.089515221364636, 0.4478627165625017, -0.6336985365101363], [-0.4325487050740099, 0.18524909394419725, -0.6230557073312198], [0.06983273570973601, 1.0121563491200098, 0.9808104738198021], [-0.922342533379102, -0.4230099080856105, -1.3494482106298125], [-0.1855010621665323, 0.1796548851874966, 1.5945567266670337], [0.28206659782429633, 1.274159077354367, -0.032744041823736296], [-0.9317244930046195, -0.6606298257108609, -0.7364933436890577], [0.03870797538014902, -0.6768205837689064, 0.037668735018232306], [0.08658605139070918, -0.038177813671521545, 0.6844253960956685], [0.7202125969801784, -1.0313403868152236, 0.32633278650081243], [0.4284056275896146, -0.4109236609473173, 0.8825865758823838], [0.17670377166100473, 0.09969611226506188, 0.6742813611528031], [-0.802751730187669, -0.756965504643352, 0.12556810649025532], [0.08544910906502988, 0.4383547728258168, 0.40420690804907083], [0.7333992767629554, 0.27175595532217256, 1.1615390521669633], [1.0519220768131041, 0.8551184401018269, -0.7037796408961741], [0.469029589901234, -1.1660292287331468, -0.10694714063883115], [0.20740584244210308, 1.0017865712187666, -1.051391400883615], [0.19344166071612062, 0.9782275424304367, 0.2291306454160059], [0.16988314614865274, 0.07285018372741406, 0.562661495541811], [-0.19616497440078712, 0.4406317428023469, 0.035778973350719216], [0.11903801576488154, 0.6186493487655274, -0.48093791662130697], [0.1042068576657217, 1.3457972425102633, 0.48585489650287433], [-0.013552805036455765, -0.7113767399100076, -0.6071904510787622], [0.24106159785400283, -0.7775852469850139, 0.9828113071934874], [-0.9360352064899968, -0.6424485186963684, 0.5337946790168635], [-0.2018471149248741, 0.4678864769252118, 0.6156658393247353], [1.0333993271463044, 0.45549169726977357, -0.6208826099687952], [0.10397391561527723, -0.49918247280181427, 0.1837326566224296], [-0.22135562598395206, -0.013566174778865382, 0.23313591170940987], [-0.36790085831489555, 0.06556675943934456, 0.24820875361366662], [0.5238794723575472, 0.7243675015443977, 0.5518608005582887], [-0.7455024931896916, 0.42694061235403774, -0.5555163966655948], [-0.11324480353462239, 0.2120060622727349, 0.4687405977768415], [0.13377301456286453, 0.4982116238145313, 0.7327235905504078], [-1.0418695731836582, 0.7093697358859794, -0.6540827656970442], [0.5401525057534979, -0.29457296340676864, 0.7341767787061608], [-0.16368164255403833, 0.09317990550295961, 0.35990678079566873], [-0.7483116817582968, -0.245688042948592, -0.7156293464379895], [-0.7200927835193537, 0.41256248283421915, -0.655014533898822], [0.323255688863153, -0.7167657745428069, -0.03777774984095687], [0.07453374282930189, -0.6632014442412645, -0.7913524821208853], [-0.6224155023581439, -0.7551456770130583, -0.11207289419033332], [0.09397386251374605, 0.45712074896029914, -0.06982810772197884], [0.8943966864178323, 0.09124489239959858, -0.3708015781969204], [-0.027732959524439688, -0.9529823834359094, -0.8408395552083566], [0.2086857381673929, -0.602923446366647, 0.30586165398824205], [-0.1324427251931077, 0.30310388750582773, -1.6188438921958257], [0.16997210635776286, -0.31738174395757424, 1.824621711389127], [1.2206230292002298, 0.019575873991987954, -1.0048502991140165], [0.3029336804005361, 1.0286751800879528, -0.15387185117141328], [-0.814508361753479, -0.047493953026714636, -0.6974845491046924], [-0.6774577034168109, 0.790395517096874, -0.06503402662640755], [0.45345486843575467, -0.7993635289285551, -0.6621493483578], [0.5597916289115007, 0.03983514750945207, 0.9275135383664521], [0.3099589658159276, 0.025122774429393036, 1.1925470843608972], [0.9152005198280574, 0.5742756879288724, -0.6151747584016128], [-0.4316256786268845, -1.3202672051582387, -0.062432069065151426], [0.4861695996703622, 0.4010675896871205, -1.1388793956661112], [-0.2606518700301242, -0.05549677230059387, -0.27340403318458867], [0.10293518947422241, 0.009208152974192344, 0.7367303995063975], [-0.1037749121417187, -1.073590315492197, -0.4346966056142009], [0.28487990015979675, 0.39521472783687994, -1.1495350803665754], [0.2029336636060864, 0.28186759435073777, 0.5010557794017463], [-0.027682051659110758, -0.929735486710758, 0.2921586964601091], [0.7789026808332229, -0.9281306034007422, -0.1949287874487595], [0.26858064149988864, -0.9379295961452672, -0.288978754650068], [-0.47591860678821984, 0.6786213852273093, 0.6974336412393634], [0.6085284537614478, 0.8331072161078411, 0.6945015538847622], [-0.08850100988045577, -0.8599192060686031, 0.3222498728572603], [-0.4298788703589819, 0.14584589195874814, -0.22994979924902584], [1.130916171398599, -0.32769495756400757, -0.8585914878031558], [-0.16085188515095686, 1.1196393078969493, 0.22743988722205133], [-0.5436106410498315, -0.15364713665475932, -0.4681384451475469], [-0.12527911436586286, -0.5825813832904156, 0.4023166321606958], [-0.02792990611455057, 0.25874668173675386, -0.7046013658335036], [-0.41055599303105283, 0.08974799547058346, 0.617147823848755], [-0.21248171657000012, 0.7100654767121414, 0.0030668132204212393], [1.076760487105862, 0.03256200763862075, -0.6207473698821133], [0.37807677495119935, 0.55295249144812, -0.2177118569564697], [-0.7156566001436706, 0.1320827705897719, -0.5110938848470586], [1.058227453021824, 0.40554182540658473, -0.20880606584907943], [0.5446467960865767, -0.7217845701550322, 0.23796084605669562], [0.5886826138169579, 0.3763885878615543, -0.7472755267215515], [-0.290796011176052, 0.708648798237584, 0.8657823523360817], [0.6207967350848564, 0.8873395193090025, 0.03332305451424507], [-0.8206676992374168, -0.3275350348759541, 0.048172724564433625], [0.38622563294986056, 1.0454701476587405, -1.1448613269526906], [0.04795572336070831, -0.6086266699460722, 0.40052097291091193], [-0.5780567539264844, -0.07305278674700594, -0.21160805532561788], [0.1233477008085352, 0.21922880849909923, -0.008434764797882226], [-1.0881165406202453, 0.04922276356445042, 0.10944985357373896], [0.5854774751846833, -0.14585000572564344, -0.1235518464907128], [-0.6302763966741364, -0.5269915370138164, 0.0312800550298833], [-1.005183514232533, -0.1403000199630669, 0.2917416633411014], [-0.010965245659333083, 0.40204460932474634, 0.6264408232651623], [-0.040282005438450404, 0.4727566627083455, 0.8778002080997412], [-0.5697088924542646, -0.41309675830974185, -0.11104496668737858], [-0.1995120379909484, -0.17095889619176494, 0.2414668038931866], [0.5429827773774414, -0.8726322884375626, 0.25298792230424255], [0.48582764279719326, -0.17134301917561046, -0.3661679340102645], [-0.27859200746038176, 0.06640185411908367, 0.252632081467802], [-0.5565828907331928, -1.728443898261242, 0.10966016990625946], [0.9172784863310288, -0.27337575103718376, 0.19796886118436152], [-1.501091942806577, -0.2891499901970835, -0.17453273118202778], [-0.03617800873956008, -0.3595627670390521, -1.1363304028536316], [-0.23201902399734498, 0.4408754834908914, 0.5736637651032015], [0.9469423451919342, -0.062202726560740315, 0.41016878472203583], [-0.08544808062330606, -0.30748556347014855, -1.533494027757144], [-0.2518988025187207, -1.0662333576208747, -0.6638303363553784], [1.0146451780916461, 0.5240177977694005, 1.4998979219652258], [1.4180689277680305, 0.7055516459863101, 0.6484263362160526], [-0.7344693703765866, 0.4588855549583685, -0.547528489796711], [0.556906849876195, -1.0279742970531718, -0.7932227033956459], [0.27243781218506297, -0.1015010274903601, 0.6743924328589752], [-0.9103642726218095, -0.2247458841265136, 0.3051186048427845], [-0.08650994670314675, 0.44156093989981515, -0.3020188814872012], [-0.38344781185383175, -0.43460867384681473, -0.3222077067465839], [-0.08487318169969256, 0.687906671330788, -0.3800369848767939], [-0.6434435360641609, 0.17297412774958365, 0.15298687706806904], [-0.024665117862294632, -0.5294639109178716, 0.16335408386500275], [0.3309818573133256, -0.48678049405430934, 0.18475287081245573], [-0.17377374118985112, 1.2335983642087625, -0.2145488844348716], [0.07042306125920676, 0.19059493402459615, 0.2900709597607613], [-0.41973072164922115, 0.2893356239282324, 0.5260474275113527], [0.9212405580720325, -1.9256727956253172, -0.5665124955766424], [-1.6830309970626702, -0.40300260279048145, 0.97251043488774], [1.499577048147395, -0.5196217236209463, -1.0452222932033006], [-0.12885809156474481, 0.6841225200080046, -1.415587297888461], [-0.4931995130735109, 0.6940685799190354, 0.08349918355667352], [1.0251933906319715, -0.8936135280451459, -0.42078950240389046], [-0.42242472474475884, -0.21966795311516893, -0.5994565693156612], [-0.4091125750716762, -0.8696436367881513, -0.7882604720782306], [0.15617298952845302, -1.4822308358126415, 0.34125290480908244], [-0.09532677760142685, 0.09062885580703242, 0.41317286299730427], [0.3386278073090404, 0.1728090628529111, -0.937705395849475], [0.20641185351603428, 0.8419615851290405, -1.3279522359394589], [0.4723468286814046, -0.7542257358911043, 0.5466666556321527], [-0.9937374720673156, 0.4034705437748181, 0.4571906829975187], [0.982168531116102, 0.6806777544540807, 0.15449868640207953], [-0.11202095788328058, 1.0451184205891952, 1.5061750160265406], [-0.04934411968786078, 1.4547369889889892, 0.04380184723821288], [-0.7148703564458128, 1.1403032732327354, 0.3211036745560667], [-0.31739768480429337, -0.374617611213142, 0.6572087143165848], [-0.607309750318725, 0.07257404712456929, 1.010371488508326], [-0.12772577722682266, 0.6346488166629429, 0.47283482427935564], [-0.29533298184066914, 0.259867683215714, -0.32112064384450967], [-0.11605399210322756, -1.1287142776679073, 0.5766354474641697], [-0.1306311250966047, 0.10027409651384683, 0.8052883816994628], [0.19787270188318465, 0.218960899430045, 0.2150687617262609], [-0.19482697171810165, -0.2448719744407435, -0.525164510291456], [-0.758412522148762, -0.42253991021782633, -0.7638164691865565], [0.6749796730832747, 0.45511065961109953, 0.21756376134824007], [0.4422037159772006, 0.646326772436881, -0.25828696828620784], [-0.7999384278521686, 0.21189807589173418, 1.1640001132120565], [1.1034572915935563, 0.21439770350147055, -0.5134639287995941], [-0.056166802083660414, -0.4265266645602016, -0.7239684661555568], [-0.1385897213763598, -0.01887499095720691, 0.22842410595174387], [1.3153270853378856, 0.2030267375820918, 0.876578419331847], [-0.30061197320902, 0.28959787656780567, 0.3708216328105348], [0.06507207897018875, -0.2551877591514864, -0.18410289564300358], [-0.2768976497203939, -0.5230047826714411, -0.018917157067883394], [-0.32453301348413327, -0.046472196174102795, -0.6201693856333284], [0.3653827187541305, 0.35858986116832153, -1.0680403297296206], [-0.06753776800303916, -0.473628781290142, -0.007603783885038375]]
| null |
[]
| null | null | null | -545.205669 | null | 2.208582 | 0.995566 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:03:13 |
4720870949116711134904387927393932832378541773118177395745165028140695966887525835392084323131320251704465765824496960847052711531112305480272252094013492
|
PO_4720870949116711134904387
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
332290963751341802295323885686467101592113534257960317101281300189428431930061666655045001982674629239580326648460883735559338469215698164470863675550713
|
CO_3322909637513418022953238
|
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
|
Cu44
|
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
] |
[
"Cu"
] |
[
1
] | 1 | 44 |
[
[
21.86487395928,
0,
0
],
[
0,
5.01614815955,
0
],
[
0,
0,
16.34666912098
]
] |
[
[
21.841658964289998,
5.0063478015100005,
3.9796121272600002
],
[
10.91345010888,
2.5163213033200003,
4.00764263295
],
[
5.770950357039999,
0.019468421830000002,
3.99305851483
],
[
16.699910643790002,
2.5042296088700002,
3.97530991825
],
[
18.43212921913,
4.24285122591,
4.855172516150001
],
[
7.49461743206,
1.718237719,
4.825279307420001
],
[
12.65326766594,
4.23087065863,
4.85108197794
],
[
13.23346791228,
1.7030503391,
4.8433401184300005
],
[
14.9564999749,
3.4129693956600002,
5.67424855206
],
[
4.01368054252,
0.9188100251,
5.65428799562
],
[
9.20925145569,
3.42327776362,
5.64871047004
],
[
9.77002032259,
0.92066743637,
5.6824084614000006
],
[
11.52763939393,
2.6545793781099998,
6.50014038773
],
[
0.559340089,
0.12562132803,
6.4958487622600005
],
[
5.76358950497,
2.6590403402200002,
6.52142917844
],
[
6.31830987876,
0.15088952978,
6.48395815507
],
[
8.074129748299999,
1.86448107472,
7.336361758440001
],
[
18.97645126487,
4.35788901394,
7.361540000100001
],
[
13.80297878322,
1.8538181581700002,
7.3451778472600004
],
[
13.23186979774,
4.35178760313,
7.34842170227
],
[
4.585742046600001,
1.06831840291,
8.1492199646
],
[
15.5135116851,
3.5499891962700003,
8.18498174626
],
[
10.36413263226,
1.05163874387,
8.15860227281
],
[
9.77151260173,
3.5453483139800004,
8.15220981465
],
[
1.13078245599,
0.27932078768,
9.02387016905
],
[
12.090551427680001,
2.78187819723,
9.01810213975
],
[
6.9171794896600005,
0.23718771494000002,
9.02684943556
],
[
6.32961839125,
2.75108009583,
8.98725112065
],
[
19.56125005934,
4.5073709329,
9.84838085275
],
[
8.62281221252,
1.97655017978,
9.85754090662
],
[
13.797279546930001,
4.50597919739,
9.8433801301
],
[
14.368589619669999,
1.9691417017800001,
9.828912430919999
],
[
16.12101217287,
3.71544167709,
10.685120816920001
],
[
5.19633821982,
1.163131046,
10.698217947669999
],
[
10.36712777408,
3.71481195646,
10.677029700590001
],
[
10.946137372170002,
1.1944318655500001,
10.677331331480001
],
[
12.651669551400001,
2.87960131382,
11.50945158044
],
[
1.7091094157500002,
0.39424215676999996,
11.529639682990002
],
[
6.90505075282,
2.89959891265,
11.4996512224
],
[
7.493659621690001,
0.37477902671,
11.5014504242
],
[
9.2168874798,
2.11805740135,
12.36265953285
],
[
20.15455801997,
4.6226891847400005,
12.343169943940001
],
[
14.97578847655,
2.11569198016,
12.33986787946
],
[
14.39058221579,
4.60758118139,
12.34086802399
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2148703894352823724807321384510755572028130996395262748186855247714125769471904197314896914935547947432063447326116610204399550619944218966527990562623561
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.08614176456602039, -0.010554897411530241, 1.0308462205669298], [0.23549464280298332, -0.02866421350535566, 0.8284293489270612], [0.1696718013744084, 0.21981861982770806, 1.014875549037781], [-0.0053391552091941194, 0.6107853691243634, 0.892513609621524], [-0.2809959899898032, -0.35793988599886944, 0.2935090404434803], [-0.08701491158954072, -0.2026009627084317, 0.4472857607554406], [-0.1336290327215302, -0.04008608729006333, 0.31735089070585976], [-0.17640809466540744, 0.07962092981616095, 0.39893974376054386], [0.03450319139232467, -0.11951212739956103, -0.18148602567675215], [0.5668385116030924, -0.1558629143487223, 0.3463380349124938], [-0.0021170472884765664, 0.05966504660722274, 0.09230110204995828], [0.09004418668704264, -0.07926920274661566, 0.03529817684483493], [-0.18550363327084188, -0.04302588795759322, -0.23734480946412945], [-0.050364848098748805, -0.002418894934416752, -0.24957503844375703], [0.06763495574593983, -0.07646001417801047, -0.10612592992236355], [-0.07834874740379975, -0.06647898724836993, -0.07892313210655134], [-0.07427508973576202, -0.07515286474703953, -0.011703152596171527], [-0.0017401233966977657, -0.03240722715918634, 0.033823905633743774], [-0.058047821996521067, -0.14922278035890013, 0.0817318064542946], [0.11204101249689499, 0.29478687928532255, -0.11776789023596798], [0.2824167822312559, -0.10382582000704761, -0.014705173987992317], [-0.20675175350575567, 0.10970387867952168, 0.14203191582597413], [0.03313793500395807, -0.2043487994180581, 0.1388170069973233], [0.06529782192856651, 0.2896390142367583, 0.04748418283033838], [0.06456300031689952, 0.015293956874877349, 0.18360770095298587], [-0.196849916588849, -0.0526937543823316, -0.02479881528639079], [-0.14333597993177363, -0.14471871982944512, -0.07751313850319873], [0.04131198982485278, 0.017582753931231293, 0.039566209998674017], [0.04508482828867414, 0.011738119614781294, 0.19218181960444525], [0.17921882589659835, 0.007335874815984138, 0.20128712840625593], [0.06494095265040213, 0.08895815222669227, 0.07234470462015817], [0.07024205551581504, 0.05537901572321686, 0.2721879008461755], [-0.49680677241979787, -0.0017221256665309742, -0.17446074026136063], [0.30897063331933977, -0.07169010146294888, -0.4426474885810275], [-0.05439582543524815, -0.021226008737851763, -0.1298037437297942], [-0.0767520916275744, 0.005393148399694493, -0.1439710426962304], [0.22794690899189296, 0.04423893497083495, -0.23611479316244474], [-0.2821036217263537, -0.05356587296412812, -0.8933713300191871], [0.36016954765610387, -0.045671040071249634, -0.49835766253931335], [0.1574338590818522, 0.07149881130231898, -0.2746386774740306], [-0.2300089346481453, 0.03696116711224645, -0.9015906362759297], [0.11094006563154928, 0.03153922234428509, -1.0097914473760934], [-0.45449976522715246, 0.0138700793082532, -0.6266485684933732], [0.07352792682340922, 0.07530918788905965, -0.6714114945224927]]
| null |
[]
| null | null | null | -119.157058 | null | 1.081512 | 0.413192 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:56 |
1303905479457633849693554567873498333235994420515981218505068354926989549913390468273193799647680954795143925874254358036628134547451865159137919047216466
|
PO_1303905479457633849693554
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
3332049476736308850232131517636486826622683334327221573993890723968352747809366725242535917917273054888733162264655513363210667239018354205194444129700195
|
CO_3332049476736308850232131
|
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 |
[
[
7.72729126719,
0,
0
],
[
0,
7.72729126719,
0
],
[
0,
0,
7.72729126719
]
] |
[
[
6.16774843872,
0.31062160723,
5.17774823181
],
[
4.43246063678,
1.13014744359,
3.49697095264
],
[
4.79728055235,
6.94520999535,
1.79679933642
],
[
6.929297642960001,
0.6200313991299999,
2.93713872903
],
[
7.58016947765,
2.24966901302,
6.01665252991
],
[
0.30347242596,
4.2322518106,
7.33081069171
],
[
0.35402999654,
1.21077814308,
1.28157144214
],
[
3.07718013031,
7.03581038952,
7.51849919007
],
[
2.14330972779,
0.5495397309600001,
2.1058598715
],
[
1.12170177867,
3.9166188971800002,
2.04153840715
],
[
6.402549565389999,
6.1489309046,
3.7618822506100003
],
[
0.9941277875100001,
7.59171082802,
4.37369023916
],
[
4.52538940975,
6.2812304463699995,
5.50286928884
],
[
4.1305704500500005,
2.3533083284700003,
1.4204221951700002
],
[
2.38917065376,
5.42122786128,
5.38647151592
],
[
5.695119292939999,
0.83196149586,
7.7007583324099995
],
[
3.58312096824,
1.14447755675,
5.995739454870001
],
[
6.319029559480001,
3.0387512965699996,
1.25710229766
],
[
5.48548053262,
3.3869815131900003,
5.76645235254
],
[
5.7998275459299995,
5.33264892325,
7.3733406472
],
[
2.10793953711,
2.02630869309,
3.87759209343
],
[
5.172027828440001,
3.89002775293,
3.13193936627
],
[
7.5064022038500005,
3.90890878829,
4.1678509697
],
[
0.22222258938,
6.40612151014,
6.49736750025
],
[
1.81926819184,
2.28548900415,
7.51311216821
],
[
3.72110916276,
4.92873870269,
0.89752123439
],
[
0.5356382511700001,
6.54299843296,
1.72857254581
],
[
2.5957190204,
5.82736062524,
3.12399112773
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10417483038628288611494097016280858245274999030302218875106265558370196111779343946463922570086551307003838552001478748857888033735694579654921089792665498
| 1 |
VASP
|
DFT-PBE
| null |
[[0.13417513527687686, 0.6298038277020427, 0.944795473093467], [0.10885078626961575, -0.27084372751314717, 0.330177615885301], [0.009011206384081455, 0.36489575159790333, 0.2931136046006728], [-1.8423818715177165, -0.16066265187377457, 1.3479811385107878], [0.3895567556933026, -0.9352273655159388, -0.13378484164268845], [0.18065504476390828, -0.20549705460269935, 0.4499818207344259], [-1.6470571340052877, 1.948710918680534, -3.3263590013773987], [-0.16094084536006698, 0.06496512103091183, 0.221518633997177], [3.5541665565157143, -1.1247691752153468, 0.3880896835742782], [0.20516281104245895, -0.23047276186558663, -0.2724810067374633], [-0.1525518462188946, -0.6046095765728444, -0.2310276061755857], [0.08015211996651224, -0.4726939277631927, 0.38623077515847964], [0.11936917399995052, 0.14291483304587072, -0.3169256300530615], [-1.4305763217922267, -0.33943770516654603, -0.2234330782660617], [-1.0645251159176154, -0.3115129412606146, 1.0774845100794288], [0.17868095087504224, -0.2811266020887279, -0.2161856494383258], [0.2963017739445044, 0.06579815882720332, -0.5324026831436777], [1.5591469638951647, 0.16125400586496916, -0.8426532121883074], [-0.6745996638663243, -0.07239304138117755, -0.11755294591569031], [0.16740305893166887, 0.5172645351899586, 0.3794898538797234], [-0.2622310422970447, 1.2378350298900251, 0.6727248146038066], [-0.9153403879024963, 0.6433607465053938, 0.8492264974660814], [0.7403047487175223, 0.002304223682211196, 0.0515820088788858], [0.1778700245758128, 1.042938124134704, -0.4623457471381496], [1.0594991212133233, 0.19097700012499405, -0.026686005849594338], [-0.7047006104598519, -0.924821592154362, 0.19832161669563064], [-0.5523894196043304, -1.1734730899301318, -0.43210596091190684], [0.44698751265553377, 0.09451687974392126, -0.456773649878511]]
| null |
[]
| null | null | null | -61.735987 | null | 4.192247 | 1.155336 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:03:12 |
4513899239782405376478889502278406719740039857543519985608647455041154127371692709142478515390785966629437820110403134746286302580118116598682653060881268
|
PO_4513899239782405376478889
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3342537668520459478617143549072140471520154183612601156571002111313509705286096607030651463946610688738996309378986318319346958552829752470557755521388980
|
CO_3342537668520459478617143
|
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 |
[
[
7.85444720852,
0,
0
],
[
0,
7.85444720852,
0
],
[
0,
0,
7.85444720852
]
] |
[
[
5.97819194555,
3.24928965779,
4.1955110514900005
],
[
1.67814197771,
0.57071210273,
6.4539591109400005
],
[
3.84198906487,
7.10044936007,
7.2511907202899994
],
[
0.87105180085,
0.19035025867,
0.92311752588
],
[
2.13647805272,
6.425198340990001,
2.1087280108399997
],
[
2.9786314976,
1.82336931359,
4.393952426489999
],
[
5.76890773382,
0.7499813950199999,
3.41617091651
],
[
0.73886867802,
5.6555791875,
0.23547847323
],
[
7.61913807193,
2.63061824355,
6.79354786715
],
[
4.27255922269,
0.42172231838,
1.66218199939
],
[
4.85284942912,
1.27774020066,
5.88271783121
],
[
2.4904392562499997,
4.13232202592,
0.7551408707699999
],
[
4.70807189369,
2.83518748821,
2.05995905852
],
[
1.1202518336899998,
7.7591106802,
3.82068969062
],
[
6.52409093875,
0.69401034373,
0.25586237127
],
[
1.4727207580800001,
3.65099850203,
2.80465926708
],
[
7.3026214329200005,
3.4157105325200003,
1.3008281931699999
],
[
3.7128275427100004,
7.0534108165400005,
4.3883590256
],
[
5.20364086242,
2.71898021901,
7.35461836494
],
[
0.19483238786,
4.92013957644,
6.01130255044
],
[
5.02650944521,
5.36551081495,
0.96223958149
],
[
7.23445814355,
6.416239374380001,
2.09992250556
],
[
5.72586976841,
5.62275962996,
5.826259937080001
],
[
2.47097083442,
1.76131801857,
0.8477574293100001
],
[
7.80602751302,
1.99035111594,
4.0623701182900005
],
[
1.98910225822,
3.15139191279,
6.3954215512
],
[
3.57919976667,
4.64496224467,
4.33223980475
],
[
7.36015884813,
7.55757891152,
5.39525056235
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9425890020428348191877460829720547548682391848995404620059010862496630311740301958387678099292249917965516094377019211545749723347122853764146725526268986
| 1 |
VASP
|
DFT-PBE
| null |
[[-1.3587823477151721, 0.8836633543672199, 0.5072397994870558], [0.21477411317238745, 0.06426475221699268, -0.35866493741416017], [0.04530388637584709, 0.05604287485594051, 0.04377407931166983], [-0.4122529218753503, -0.5748608712697241, 0.07035209878026341], [0.9484474696547399, -0.6504693357004144, 0.16496770892967108], [-0.13003977110541012, 0.13801070868585105, -0.36121495866836356], [0.12519015415675272, 0.03024698531830948, 0.4420479070560424], [0.13280885044678645, 0.28270988812254366, 0.4205776434087841], [-0.6950656541702757, -0.7747313212014226, -0.1505129605014281], [-0.18664983157203552, -1.007550472859897, -0.23439061061246616], [-0.1991839650810509, -2.4757055410195217, -2.2106905069761056], [1.124752205926904, 0.7426434251974813, -0.24040082404645063], [-0.2373967457711822, 0.23364190503752763, 0.06553899151280151], [1.0840835064002983, 0.0010690651719074038, -0.6743137570671033], [-0.7731382649712306, -0.304016629535715, -0.03185495395349681], [0.27743501052108804, 0.037355060292468226, 0.8869656807423951], [-0.4718284940526011, 0.2012768439890178, 0.24290970763170133], [-0.10594698106241945, 0.9898705311857648, -0.01102489527931445], [-0.20631672265658127, 2.6351433188002304, 2.213120714769484], [-0.10813807615501082, -0.09362213544420077, -1.2966922355231898], [-0.2634368902182197, -0.034844119823769885, 0.04710108828821668], [-0.3627185404685835, 0.2907939542926044, 0.538873638469932], [-0.9972064060017491, 0.039876799399266645, -0.06665896455003784], [0.8593633333168801, 0.6010413980120626, -0.2166757019197244], [1.4192192398361194, -0.24727184320326964, 0.20801776526777396], [1.1643220154716112, -0.012360841078552273, -0.6136053563310686], [0.05585981222910114, -0.9806253543095151, -0.21305404438930411], [-0.9434564419690578, -0.0715929137200482, 0.8282694262390077]]
| null |
[]
| null | null | null | -58.378594 | null | 3.447383 | 1.073115 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:29 |
3796068527812067775745846205184801436883178733791581299583780093401118557218898868187305035712756816518782793527502686454049773215982020478168679138536355
|
PO_3796068527812067775745846
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
3349325209930354905816767777670009045283927311246232834393083274874813488046695369038460500368382608675019631663978900653053070438619156502414368007584545
|
CO_3349325209930354905816767
|
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
|
Cu190Zn18
|
Cu95Zn9
|
A95B9
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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"
] |
[
0.9134615384615384,
0.08653846153846154
] | 2 | 208 |
[
[
28.323865543489998,
0,
0
],
[
0,
28.85646102691,
0
],
[
0,
0,
19.88414857297
]
] |
[
[
5.26485076601,
9.87753850545,
9.45954159315
],
[
4.22253082911,
11.93330119036,
10.72451804457
],
[
5.16761978403,
13.208940558330001,
8.52205161995
],
[
3.99866249926,
14.04302934573,
11.782718583240001
],
[
4.37415062315,
15.5045685938,
9.79826779085
],
[
9.154709182300001,
7.48344121382,
9.90837894101
],
[
8.23244892316,
10.636838707439999,
6.64516134458
],
[
9.93552042934,
8.82664060938,
7.66075255121
],
[
10.632139615680002,
10.25367751705,
5.62435245273
],
[
7.61498932425,
9.247860209610002,
8.682932011490001
],
[
6.822398597189999,
11.63620005548,
9.764310502759999
],
[
8.45910072403,
9.79955898273,
11.00343136596
],
[
9.09585940813,
11.21292195672,
8.974328618309999
],
[
6.22861966903,
10.326121848349999,
11.713327603229999
],
[
5.52277163581,
12.46996075314,
12.82803895373
],
[
7.7981692345699996,
11.93290959938,
12.17963837563
],
[
8.34203089632,
14.3119094712,
5.64112736363
],
[
9.92830245506,
12.46535162147,
6.815651590440001
],
[
10.685718786930002,
13.66312788566,
4.785998498710001
],
[
7.57034795253,
12.795272313889999,
7.74527799342
],
[
6.9460884291700005,
15.13602856392,
8.59818960671
],
[
8.5597025635,
13.34627786514,
9.933721227540001
],
[
9.46580175706,
14.663050161320001,
7.78332052795
],
[
6.212982488680001,
13.739599253929999,
10.837227453799999
],
[
5.71168782481,
15.905092081560001,
11.84337814275
],
[
7.15388036176,
14.409161620259999,
12.93623977492
],
[
7.92974909562,
15.4840894439,
10.998668772959999
],
[
10.30899238886,
16.27871221064,
5.91154739417
],
[
7.92962209314,
16.50364947803,
6.75337804108
],
[
7.17383033466,
18.71515953758,
7.8098481709600005
],
[
8.83926148083,
16.76897882583,
9.03705196812
],
[
9.56242947726,
18.22833786466,
6.93593881431
],
[
6.4280188544,
17.21667844314,
9.873818391139999
],
[
5.89734957526,
19.56395944558,
10.94840224973
],
[
7.45761208445,
17.62612914689,
11.99619916858
],
[
8.1366784697,
19.30908134353,
10.08019742114
],
[
9.06305043413,
20.55806077424,
8.0839724405
],
[
6.77864095106,
20.92880747221,
8.86699035563
],
[
7.57158093494,
21.43080064972,
11.35584208088
],
[
8.37595114202,
22.78927738527,
9.312821978130001
],
[
11.42648191861,
7.17015255451,
8.73735257417
],
[
13.11753052335,
5.51807783582,
9.89554110699
],
[
13.58831813317,
6.86382786452,
7.9268597892
],
[
10.24953935291,
8.12360250603,
12.07319971385
],
[
12.58723166811,
7.7991693791,
11.180340528830001
],
[
12.27121774725,
8.45671942753,
6.671667820510001
],
[
11.5837374477,
10.63653178478,
8.03927815108
],
[
13.26130791425,
9.13680183262,
9.14830084883
],
[
14.07494930237,
10.37464208748,
6.94614134687
],
[
10.857029257139999,
9.45373122969,
10.17504181485
],
[
10.239871289120002,
11.641560618489999,
11.23551781462
],
[
11.7414321937,
10.03216931662,
12.48192015334
],
[
12.747238917599999,
11.219668963470001,
10.22677945014
],
[
11.25687010657,
11.97256083199,
13.45409238712
],
[
14.64662979901,
11.69433014893,
4.919790319620001
],
[
12.33036915231,
12.11033735571,
5.906927678960001
],
[
11.81310921835,
14.381972506,
7.056871634119999
],
[
13.396052253759999,
12.565307865000001,
8.27027978689
],
[
14.22579120622,
13.76744983944,
6.10269141834
],
[
10.93011918438,
12.937197585289999,
9.116312099180002
],
[
10.274087873940001,
15.165360845030001,
10.12040958137
],
[
12.1198995841,
13.39216809458,
11.326832597740001
],
[
12.79955864759,
14.847648266,
9.30902777904
],
[
9.55424840084,
13.898638109510001,
12.115428038450002
],
[
10.78947981309,
14.30496137719,
14.386682181300001
],
[
11.36058879857,
15.714339648370002,
12.409560490359999
],
[
15.05167245835,
15.076109852210001,
3.99866249926
],
[
12.67544018224,
15.48269770839,
4.85460100499
],
[
12.05466793531,
18.025239732059998,
5.93351882321
],
[
13.40448204337,
16.22898015618,
7.12514075889
],
[
14.32105894153,
17.49940183893,
5.00862855438
],
[
11.14301238325,
16.64899852462,
8.06641963941
],
[
10.55320228259,
18.77475015955,
9.20546254837
],
[
12.32504033992,
16.94153815376,
10.390951322620001
],
[
13.098580694979999,
18.37288785398,
8.25901890033
],
[
9.83255846045,
17.42276113402,
11.162888271369999
],
[
11.62464812157,
19.37827123628,
11.620621084600002
],
[
13.90869776428,
19.704122557570003,
6.18716923462
],
[
11.374511445440001,
20.16604116087,
7.17045947717
],
[
10.74639951352,
22.41638752045,
8.56015236395
],
[
12.401987967490001,
20.75214173076,
9.3968605775
],
[
13.18101059627,
21.85626954126,
7.45479157104
],
[
10.03950900161,
20.991991206010002,
10.39348078868
],
[
10.885297892479999,
21.564349049209998,
12.76973952364
],
[
12.01711753539,
23.048039646499998,
10.60945908946
],
[
14.64741827274,
3.99866249926,
11.04434203983
],
[
15.25770223153,
5.17204899552,
8.91431994651
],
[
14.943662140879999,
7.379071634110001,
10.01160020663
],
[
16.33218025472,
5.72997089016,
11.47748928964
],
[
17.29541998074,
7.05677109049,
9.12607012306
],
[
13.44883765951,
8.23913242867,
13.51928170175
],
[
15.73277088328,
8.04881921239,
12.28345761126
],
[
16.25004140078,
9.96532896975,
6.03975110596
],
[
17.91447240242,
8.46908100225,
7.16148992702
],
[
15.62144791779,
8.66260103115,
8.149108837430001
],
[
15.16701187727,
10.832930536560001,
9.29813202461
],
[
16.63599135396,
9.440851061510001,
10.37910834136
],
[
17.45539018784,
10.61167104932,
8.28592755078
],
[
14.22808254263,
9.7494512126,
11.460619126880001
],
[
13.68769757377,
11.91705016469,
12.7925893865
],
[
15.21638938314,
10.196420565650001,
13.69850865988
],
[
15.92000958119,
11.504847740539999,
11.67049072508
],
[
13.045170860370002,
10.59292230821,
14.719449845980002
],
[
12.36669186159,
12.898181365080001,
15.62767103931
],
[
14.741950452020001,
12.418757586620002,
15.06265817287
],
[
16.67517161904,
13.41890211662,
5.12967779313
],
[
18.218447546529998,
11.83411225348,
6.455541350170001
],
[
15.82118048467,
12.31921939292,
7.16244244562
],
[
15.17589146733,
14.4046212816,
8.514680184340001
],
[
16.7939083543,
12.736168534759999,
9.47279218523
],
[
17.57398933708,
14.14612890064,
7.5633892749800005
],
[
14.3960486142,
13.18304792772,
10.433290774389999
],
[
13.779139359370001,
15.458202105060002,
11.65301200877
],
[
15.36045782139,
13.90242172506,
12.71451990369
],
[
16.058532244480002,
15.13900253866,
10.617428495079999
],
[
13.01424046472,
14.21480019993,
13.6779025075
],
[
12.28270088815,
16.26025980865,
14.62484887369
],
[
14.79956195201,
16.02879249708,
14.07426137227
],
[
18.43624092442,
15.33541187398,
5.3233089492
],
[
15.999899432880001,
15.72541003121,
6.30210118725
],
[
15.46327162072,
18.027811532279998,
7.3049180610999995
],
[
16.92915012019,
16.35852797755,
8.61331877714
],
[
17.85785046342,
17.763339451220002,
6.43243219058
],
[
14.502672487929999,
16.707938258880002,
9.387901610890001
],
[
13.82142060167,
19.027807892720002,
10.547809968960001
],
[
15.25789802702,
17.3478508379,
11.73927844331
],
[
16.3508284522,
18.51138935019,
9.74369905861
],
[
13.087219264789999,
17.70736839993,
12.71520783379
],
[
12.53715035683,
19.912851133449998,
13.75087072403
],
[
13.9669919026,
18.30762974634,
14.957172029690001
],
[
15.01579954952,
19.50932192033,
12.99869853623
],
[
16.17639054592,
19.391918711109998,
5.3950124327
],
[
15.524439190150002,
21.57414940725,
6.676530957140001
],
[
17.106069866600002,
19.984850956069998,
7.88655237711
],
[
14.7992285705,
20.28223784653,
8.61745164951
],
[
14.294462505510001,
22.55005233888,
9.702259207740001
],
[
15.66034242729,
20.92852171663,
10.96202855748
],
[
16.64720990636,
22.3557702951,
8.92276031966
],
[
13.3618780031,
21.12653975003,
11.781321555960002
],
[
12.53762132436,
23.46839139645,
12.93965825834
],
[
14.98582167247,
23.297948776520002,
12.10283891762
],
[
15.922920054690001,
24.31035962938,
10.043869420090001
],
[
13.56837874381,
24.857798527649997,
10.89551100858
],
[
18.811469751580002,
5.57994921066,
10.350030065210001
],
[
18.004342532330003,
7.53234246039,
11.62791843543
],
[
20.52459032899,
7.32557183941,
10.90031064397
],
[
19.9284883138,
10.277358187799999,
7.50550789472
],
[
19.00167184069,
8.93120069281,
9.48642907652
],
[
18.42755183808,
11.04524164073,
10.72203091267
],
[
19.89699169876,
9.40731182325,
11.82668790017
],
[
20.75857123131,
10.71383925271,
9.84757121194
],
[
17.45777148434,
9.77637044659,
12.76785036175
],
[
16.994307684200002,
12.00212065921,
14.018999418160002
],
[
19.416271436650003,
11.68095784614,
13.181529189730002
],
[
19.97961739554,
13.63524025776,
6.58071816952
],
[
21.57079971684,
11.94780064016,
7.7652491334
],
[
19.05968022343,
12.352658087550001,
8.82525945741
],
[
18.41344927103,
14.61093151859,
9.83509851005
],
[
20.22189050145,
12.85688968377,
11.08298254437
],
[
20.70366911756,
14.191241239890001,
9.04023761366
],
[
17.62009123732,
13.22816026697,
11.748602542050001
],
[
17.18011231244,
15.50852154599,
12.7278181217
],
[
18.6260778814,
14.05209943951,
14.073038973400001
],
[
19.546300809090003,
15.260692081579998,
12.09272105338
],
[
16.39282923069,
14.23067021816,
14.998230873119999
],
[
21.65129812208,
15.53435067536,
6.81349784005
],
[
19.35968124827,
15.983547863580002,
7.812758644460001
],
[
18.81780929204,
18.24663151355,
8.760207728800001
],
[
20.35322164931,
16.47516917189,
10.28098834202
],
[
21.12125856357,
17.73238788849,
7.946709218470001
],
[
17.83832912389,
16.89946858226,
10.78353186361
],
[
17.13285151457,
19.04567820001,
12.04540204604
],
[
19.701079789820003,
18.76173240535,
11.20716980273
],
[
16.305837823660003,
17.621297760879997,
14.032361137410001
],
[
19.636461986350003,
19.51714844816,
6.818879570140001
],
[
18.937249832710002,
21.75349807609,
7.77381121726
],
[
20.583519479710002,
19.902172341590003,
9.102119572040001
],
[
18.0157780473,
20.45656991741,
10.01588124856
],
[
17.49647019835,
22.818202200090003,
11.291441239980001
],
[
20.03057184887,
22.2132100113,
10.214312040020001
],
[
16.54916928357,
21.48241128253,
13.23479085478
],
[
22.36237971583,
9.17483907538,
10.94123190138
],
[
24.12402053237,
10.82191836319,
11.04271746644
],
[
22.45380033435,
12.51160169127,
10.13205147537
],
[
21.94492256407,
14.71079251026,
11.33997206265
],
[
23.285200902590002,
12.87778159173,
12.23745096288
],
[
21.11420992593,
13.58016880737,
13.41025007267
],
[
22.63757821468,
16.025792063489998,
9.1826497279
],
[
22.058568616589998,
18.375570781369998,
10.37205970372
],
[
21.17742011858,
17.08970771376,
12.341190821960002
],
[
4.07579004701,
17.76939852787,
10.872280138279999
],
[
6.68575980402,
8.08635902877,
10.590038293560001
],
[
10.83531183306,
6.0912506116,
11.03555240986
],
[
9.29774043363,
10.03303187513,
13.245681317439999
],
[
9.017239581240002,
12.49034994295,
14.27438023836
],
[
8.89696823268,
16.05583873355,
13.386267771029999
],
[
8.97655116171,
19.586888684989997,
12.54574948308
],
[
10.736429818840001,
18.007639305039998,
13.89918845359
],
[
9.60226063005,
23.083891388250002,
11.54746765612
],
[
13.93969166117,
6.04257161937,
12.40631134358
],
[
13.96377979821,
14.676300753400001,
15.88549136548
],
[
14.2841805964,
21.85802111713,
14.12560741658
],
[
18.69854867155,
17.34376029969,
13.308510502650002
],
[
19.05324013934,
21.0357911863,
12.100531705900002
],
[
21.62595054378,
11.201338272190002,
12.04129034075
],
[
24.32519775246,
14.49819035874,
10.390951322620001
],
[
23.475482368250002,
16.70090020478,
11.363478104990001
],
[
21.495958213730002,
20.507688415609998,
11.31910132177
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7930673160038285421239585242477138132786203463479745400950444689447090887701013980105566915499184203340698264875270252916911735059537816817095854069867566
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.10261791520242498, 0.050237835545857444, 0.17393212121531887], [0.994026464191708, -0.33486576748331914, -0.41784095998170806], [0.4196556454033825, 0.1029161633023318, 0.7463453011823593], [-0.06063795247795328, 0.5037934912705462, -0.017827008840637745], [0.6793623774893193, -0.39053274688920464, -0.005393148399694493], [-0.22196960569307062, 0.6676304285248809, -0.2512570548830591], [0.4954847105838315, -0.13730674032589854, 0.3760348039085614], [-0.28488401392669205, 0.2686480044327986, 0.17450084948858946], [0.052730778284389, 0.2345860145399913, 0.7647976025910775], [0.19445673269752767, 0.22759106815545238, -0.275646036142509], [-0.35804581549642256, -0.22270288464215185, -0.31272187450696104], [0.2787966673634213, -0.3053566891018481, -0.3002890425077416], [0.6847483267969471, -0.735824342347715, -0.4631618156459982], [-1.1505064435747203, -0.4061264945265745, 0.05141385865704179], [0.003683878254711227, -0.11953115357145164, -0.021511915537072792], [0.7023454789123118, 0.783849485524781, 0.002694003095537705], [0.44444674737684475, -0.18863986630762072, 0.4749076485737081], [0.11487179834170032, -0.3931856123157897, -0.3034946953608781], [0.20181009102281672, 0.4226288704269365, 0.706062781523047], [-0.05818511896665059, 0.39797095165670854, -0.5512308800024509], [-0.2282657259262761, -0.48407569232067155, 0.11678469994799927], [0.006879246690609548, 0.30139873112773974, 0.23242885802428587], [-0.49245080749857245, 0.07831686571036144, 0.2051149885023015], [-0.5956235670109964, -0.2284030228964056, -0.8615364306793046], [-0.9248776422283099, 0.47050848910008236, 0.06098916532663667], [0.3278466527182705, -0.9819211908815241, 1.0180493201974792], [0.6427668214098896, 0.3524300094635217, -0.5745806208999841], [-0.017914940608024073, -1.3935729885693036, -1.0618902482211972], [-0.1655888877308563, -0.29252379327206396, 0.04119886123523295], [0.5424824404788046, -0.30479670258322994, 0.3888106212226737], [-0.6787494262219246, 0.8243104398231755, -0.37167163989526925], [0.1517609745332796, 1.19694007318418, 0.39983757338543574], [-0.25637458090077075, 0.385516008160427, -0.6702303292026893], [0.1970036686265596, -0.273323814730131, -0.19031365521313232], [0.1245021266435194, 0.7155727821431795, 0.4612334874138419], [0.2101157863843599, -0.6854394396353518, 0.14029282087100017], [0.012922884480618069, -0.11202198632500439, -0.16305172199820064], [-0.02471088351900447, -0.02222102610564437, 0.4551574537095332], [0.34590557516762893, -0.18707869177086706, -0.44622080935042846], [0.292894032292638, -0.6128463663388919, 0.18655367227085864], [-0.2383110304636552, 0.2997655656703189, 0.5179787879671492], [-0.48562761088191087, 0.26904086917129655, 0.42924175071107745], [0.9409413877334643, 0.14618887727364102, -0.009098109709743962], [-0.36089974128001373, 0.08660096379570453, 0.40194587891925987], [0.17177393625788961, 0.13613277409816185, 0.07786589401446783], [-0.24970667898440554, 0.7178692925124621, 0.48980257005974454], [0.12163997332613766, 0.4180245368294093, -0.5577177761754244], [0.062074171345263225, -0.6357075974176122, -0.5971065799767401], [-0.697312799336815, -0.012320217630461514, 0.29200083065550325], [0.08566611026875519, 0.04931120955269865, -0.8703332069639704], [-0.05860780851513923, 0.16745705212216927, -0.4798529106026804], [1.0287862517941249, -1.334177393693721, -0.3902648378201504], [-0.5712957780341137, 0.43085486155488395, 0.41730257073929], [-0.03900982302608921, 1.3905272584042208, 0.9447162830807332], [0.3296345986551258, 0.0908129468755956, 0.42837066057100476], [-0.044228136332734876, -0.17700870463211635, 0.1911338374878761], [-0.030219217391766428, -0.6121485686292824, -0.4972695711955153], [-0.11862509641276915, -0.006975920212648313, -0.5529638043070819], [-0.2566388904237917, 0.830724316633758, -0.21417298898481663], [0.4243659084984628, -0.056026934009221346, -0.2087978383152889], [0.9508123713986563, -0.04615903566920063, 0.022836034256486726], [-0.4759309480889056, 0.3127486139917802, 0.42971174857886174], [-0.3056066004407355, -0.3399328998565638, -0.16698602581266123], [0.3440996315006069, -0.1892070519183056, 0.5763284576096105], [-0.9538791846190775, 0.01723411218685745, 0.08247177027458068], [-0.1656058570192993, 0.11624373960127171, -0.2845929649188519], [-0.08448494494895178, 0.03790013440609105, 0.9180662726914725], [-0.10245799251437149, 0.04733403033866115, 0.32055294401296286], [-0.1365318094870027, -0.14979510817820407, 0.2174357203536249], [0.899121347697046, -0.24287268372964393, -0.1726866782877769], [0.3318478052447792, -0.4201359276884049, 0.4099625821564107], [0.4864416225063117, -0.1708637653323119, 0.7486027307661368], [0.3369298500230191, 0.30973579396185935, 0.18201670160624153], [-1.0483862941666227, 0.9945062322558684, 0.10365972666865124], [-0.6165364152439461, 0.6176954690666874, 0.012934197339580055], [0.14312103561149597, 0.21275682473112106, 0.47713576756835685], [-0.8945812917072573, -0.19275671852805876, -0.6497725664325286], [-0.4300094824579066, 0.19990695961289398, 0.2797479759579517], [0.12880409837424442, -0.2953710341844504, 0.06202686302596767], [0.23357968431323672, -0.19272380839289663, -0.3100638668717569], [-0.1644951399575773, -0.21804970006274346, 0.5563556051122293], [0.03758697390118888, 0.035117171101443204, -0.08200485773196793], [-0.018446130758375368, -0.21378063846718054, 0.18971510212987103], [0.5220868984329349, -0.5536415474030771, -0.02517419651558387], [-0.35328567297773716, -0.49270174727918364, 0.028954234071471956], [0.005439942498128151, 0.4348709264863879, -0.02341710383044313], [0.4583137413599265, 0.4083648979384615, 0.32474075871234426], [-0.25152599239383716, -0.04803594181516601, 0.36919258112000924], [0.08904505555235478, 0.08557817850136887, -0.6713837265959497], [-0.2491400075945826, -0.10149279995656955, 0.3357718246420016], [0.07068120013188474, 0.6253655874429119, -0.4009395486925053], [-0.27100159331775303, -0.25446373617791945, 0.6151768152850604], [0.35654274791706453, 0.518013754985759, 0.23766568328196028], [0.20246983638864505, 0.3367745553227228, 0.34960899381509264], [0.038838073258211835, 0.11356670579417698, -0.7601747570425218], [-1.0340981532976379, 0.9472642474514888, -0.3999188202816173], [0.2587307408900347, -1.1823320869390883, 0.4188539750796675], [-0.2894456671926807, -0.8950343202865986, 0.18682775199025578], [-0.3152477273806547, -0.3843358712823474, -0.13452789078814595], [-0.18812873077088385, 0.18978297928364293, -0.6873754811804367], [0.0846037299680526, -0.1855046617125657, 0.27267075423550746], [0.17033411784454633, 0.2146049345088196, -0.033455723496617414], [-0.3492377263527949, -0.1256097583800699, -0.16646306319610046], [-0.2699680093853173, -0.5420247839117062, -0.15627377681738702], [3.393857688594933E-5, -0.1156189612540531, -0.23671797423346325], [-0.168614049061463, 0.39341752592451035, 0.2714340530626179], [0.0715810866402243, 0.35663787877651754, -0.5703907493171549], [-0.020441821923441572, -0.7027074903990953, 0.1360618116192185], [-0.08219614789259783, 0.3591755587300351, -1.1743164121436613], [-0.640992759436306, -0.119461733755094, 0.35838880081131536], [0.2550170378253328, -0.12305305225466175, -0.7822384315644222], [0.27252265862727787, -0.3671835202125334, 0.6242085905036182], [-0.20696566938430955, -0.37149371947704896, -0.11506977337353502], [-0.09737286241096008, -0.7389405207708795, 0.2611588917999658], [0.052284948797114476, -0.3166068131186784, 0.19963802210211595], [0.3839856868753879, -0.7293904109235181, -0.7774006416955886], [0.41247249418338516, 0.5179355934147489, 0.5738468277300409], [-0.9824133002463704, -0.7203627494718556, -0.447210684509602], [-0.34432588867984654, -0.1796127190768201, 0.9611924337171378], [0.004587878529946059, 0.026458206007768954, -0.3633618307668308], [-0.06644196334631253, -0.17248767481421837, 0.10613878544391125], [0.0870200537981598, 0.030384796509300906, -0.7489056068538008], [-0.18943279487668335, -0.40368291699078623, 0.33236665409444466], [0.5201585702007786, 0.030391995601367624, -0.132244750161273], [0.45474093481138744, -0.19389777462063332, 0.18671565184235978], [0.93808129129953, -0.1896508245221325, -0.14708567845680914], [-0.4539068685733721, 0.4234886477080472, -0.1973389406285238], [-0.19831801714959726, -0.19799200112314738, 0.18099185942845822], [0.11861892576242627, 0.14011387201105607, 0.5622537183983177], [0.05173113292883923, -0.40586784143303467, -0.24514605416014065], [-0.7357996597463434, 0.24463389018167997, 0.40756374183560834], [0.1445947926017252, -0.08801969915370958, 0.3838206219787153], [0.276094950954955, -0.21304581685551358, 0.20422178686516676], [0.32022075733617006, -0.027610060738443597, -1.325686064601029], [-0.060916145964245695, 0.11552897260321915, 0.06425601046234024], [-0.4779898884199866, 0.22310192003099275, -0.11651370555377359], [0.4069667314149327, -0.2923355884366055, -0.16672171628964036], [0.2844926918507798, -0.7414334635094111, -0.3577917903906398], [-0.2977246230694048, 0.7502502944076912, 0.05934880077714912], [0.35484067686414794, -0.39128556623103844, -0.37271550824494315], [0.08622506834564954, -0.45119589618939143, 0.022992871619368763], [-0.20539575309290345, 0.19958505735333937, 0.3558459786491787], [0.25151107998884187, -0.4454916441682424, 0.045875185753427236], [-0.32749286876527756, 0.42512387004891566, 0.1934637722131827], [0.5669423842171978, 0.294946801973376, -0.48816683349801415], [-0.3430619338012759, 0.11057599726131818, -0.28336192017544337], [-0.7873847539504006, -0.2250029945574678, 0.12495515522286062], [0.03306183031639564, -0.44801492593762654, -0.12096171600928059], [-0.3597566283039915, 0.23314208235975273, 0.5952867523464465], [-0.2582787407524173, 0.1401328981829467, 0.29722891415852515], [-0.0037142172855638184, -0.2590505862661417, -0.9066582828700361], [0.5318668650055692, 0.2661098102584191, -0.14373090155371923], [0.034234768102408525, 0.15005273283002016, -0.4277628515122292], [-0.5113479099528414, 0.04604076487096172, -0.2750937629368194], [-0.2764219954231287, 0.21406911637071113, 0.4757648547505093], [-0.34341983152116407, 0.7346894569054834, 0.44672783112027], [1.0786523056568227, 0.2918018271819447, -0.8353764727714426], [0.2547049057621545, 0.3407206862170073, 0.2886558239487896], [-1.0658512915204768, 0.8178225152084782, 0.021650240948926133], [0.9526244857160213, 0.20499106127458158, -0.4266495633461977], [0.6350056859411073, 0.2754660588408411, 0.5244204327042747], [-0.4821987861747062, 0.3820337044835839, 0.8373186849668702], [0.3087546605573383, -0.5999877594660123, -0.403246857699888], [-0.10096109558535635, -0.7587164266781498, 0.5038778234918991], [-0.26092800663296895, 0.3143838363326487, -0.18073372055578024], [-0.511198785902888, -0.11964171105676191, 0.6937765024694714], [-0.009451893662736887, -0.23454384842931483, -0.5277577260980598], [-0.38709775153165704, -0.16880379655950714, 0.3834668380257224], [-0.30496999501369304, 0.002676005365370914, -1.8293299176007598], [0.08554012615758766, -0.10406390426611119, 0.28101964414945096], [0.49442387294571466, 0.17001684357274888, 0.31066704794277533], [0.8837224897663393, 0.34382555178120977, 0.0931109999074639], [-0.558421744535377, -0.2456757016479062, 0.21687110584724958], [1.0665105226654432, 1.1115464999722362, -0.0966879202228982], [-0.3479609159526765, -0.050358163227543995, 0.3249289635478027], [-0.2572477279242911, -0.6243083493508285, 0.8222283595533086], [-0.2255969196529719, 0.5541588535901569, -0.3753719732175616], [0.27618082583889364, 0.17671765562427624, -0.15189312929479004], [-0.19032085430519902, -0.3411577739496294, -0.2601438198185588], [-0.5713775391511571, -0.3097897871523597, -0.39794575483447503], [0.23104097591799533, -0.11982014569584411, -0.4964545311293906], [-0.514132415920075, -0.3803717426578962, 0.001618767273287401], [-0.54463959699451, 0.4602616099848352, 0.08995985446568969], [0.37776001490026384, 0.1674539667969978, -1.2959353024144606], [-0.29150666440720935, 0.2847760275456913, -0.011458897686765073], [0.674932364763979, 0.4425117342734837, 0.5655658149698692], [-0.3861078763724835, -0.15602078015332815, -0.4896555028932387], [-0.4952594818463157, -0.08030175823732756, -0.4363056026911122], [-0.0998030702043388, -0.3027737577124826, -0.4153315621755954], [0.2662280810566581, 0.0995361895770084, 0.7189537843102267], [0.43883351244825347, -0.13321097116079875, -0.033593020466746934], [0.0756819980139432, -0.2136058033741317, 0.10029517956918507], [0.3466038870981004, -0.6224694955486443, -0.4021459108345422], [0.10300615195316576, 0.5341078395217657, 0.3247397302706204], [-0.2231080906813356, 0.3243499508572939, -0.013765178252423904], [0.45781751822818495, 0.18692288284970882, 0.012142811433103144], [0.379424547830261, 0.12059970452249712, -0.28240598359315583], [-0.0398798847244381, 0.24458761030410817, -0.4956245786582706], [-0.2476019729966148, 0.5726224678578371, -0.2613969760590294], [0.2617559022206414, -0.02794276163609828, -0.3461097208498065], [0.3307509721463287, 0.11342375239456647, 0.34838154861771753], [-0.26257608449538516, -0.15295499537463073, -0.2997516817070474], [0.3204866095217767, 0.2245098567508977, -0.25518570226803877], [-0.3676257501537746, 0.038720830901696736, 0.8817422252271304], [0.33327888190347005, -0.6052816632393585, 1.3075289259670457], [-0.3578046459121875, -0.44144678286847155, 0.02916609306657818], [0.22036163705788328, 0.21694772475567392, 0.33410780593286626], [0.07988215401401037, 0.2702266624788572, 0.16103803310296766]]
| null |
[]
| null | null | null | -626.943811 | null | 1.854579 | 0.702947 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:55:10 |
6873975875796492176196349030811635717162366147509850590743398489880724798913621305880475435676886773678790640416332948222838970297067630606816508069687978
|
PO_6873975875796492176196349
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
3351652796715065514975529550209807633178724483049269169998070343833532082558883751802372906814589567320718267466346274385873236616599427531848327259066755
|
CO_3351652796715065514975529
|
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
|
Cu170Zn49
|
Cu170Zn49
|
A170B49
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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
] |
[
"Cu",
"Zn"
] |
[
0.776255707762557,
0.2237442922374429
] | 2 | 219 |
[
[
28.29270230996,
0,
0
],
[
0,
28.45333398831,
0
],
[
0,
0,
19.55385216488
]
] |
[
[
8.171122600630001,
21.0756911321,
8.104028248799999
],
[
8.04219920812,
18.76135139791,
6.41215941971
],
[
10.57276066451,
23.29184736571,
9.351642402849999
],
[
13.220571868790001,
24.02837178962,
8.7282983557
],
[
13.09917866499,
21.97438184766,
6.88126953844
],
[
12.9388009916,
20.00639904351,
5.1042508382800005
],
[
4.95982255967,
17.64332210762,
9.77468237196
],
[
7.82486092245,
20.27598826616,
10.7625605791
],
[
9.557190624959999,
20.243359212340003,
12.57008104154
],
[
7.475429474039999,
16.56427199515,
7.3323294297
],
[
7.0120291751399995,
15.99017845139,
9.719097619880001
],
[
6.829431359520001,
14.07928855377,
8.16259226739
],
[
7.49851217478,
18.30898973123,
9.00207866019
],
[
9.95829091565,
18.88105123531,
8.37158014
],
[
9.44317944031,
18.390472405689998,
10.7732499545
],
[
9.43005055894,
16.57552229817,
8.87984935673
],
[
10.15739905367,
20.787141497540002,
10.04701802324
],
[
12.4128519713,
21.53038117758,
9.459451633059999
],
[
11.98851022677,
20.92309236061,
12.10045232935
],
[
11.85666048545,
18.99750192593,
10.19509762315
],
[
14.378321184699999,
21.493582209,
11.16488856043
],
[
9.814137809080002,
15.128720629550001,
4.7366686187700004
],
[
9.26259249729,
14.670627975959999,
7.29103245662
],
[
9.24844230431,
12.65934790967,
5.57269948576
],
[
9.97321899882,
16.92313866947,
6.49923020329
],
[
12.308059049990002,
17.61809094826,
5.97018020577
],
[
11.831170029359999,
17.03432934071,
8.38818042249
],
[
11.62244145348,
15.19956155454,
6.63558853265
],
[
12.539637488730001,
19.50775026464,
7.74076940538
],
[
14.786692367370001,
20.075128552269998,
6.81966804387
],
[
14.2716391015,
19.69751842861,
9.431659257020002
],
[
14.38044847624,
17.68368243741,
7.739848637400001
],
[
14.921420831570002,
22.15438140421,
8.7029507774
],
[
17.24740245976,
22.58121028064,
8.19649134601
],
[
16.84893747053,
22.11614836596,
10.8113506985
],
[
16.615670957160003,
20.18858939284,
8.595189173120001
],
[
19.1076818691,
22.818318619030002,
9.98082856408
],
[
11.61221775384,
13.25659823895,
4.75672971884
],
[
12.31647825606,
15.754657644,
3.99866249926
],
[
14.14278979377,
15.89041800335,
6.0398675249
],
[
14.054459568930001,
14.00219804841,
4.1682319771400005
],
[
14.65094259156,
18.166408280349998,
5.150077566479999
],
[
16.61500948591,
18.298882450529998,
6.86013950083
],
[
16.50517879956,
16.32493052982,
5.19968261846
],
[
17.31740199332,
20.81962767357,
6.34460997566
],
[
19.27455254428,
20.748252279810004,
7.96852189441
],
[
19.0918594768,
18.91212980052,
6.32295076105
],
[
6.58184002476,
15.442358545680001,
12.03050042172
],
[
9.19797998559,
17.7356317435,
13.24927972104
],
[
10.884461792820002,
17.93611044995,
15.05160895711
],
[
6.0821593507400005,
11.64451871792,
9.02198100716
],
[
5.79496970107,
11.074521004140001,
11.43928800201
],
[
6.5182805752899995,
13.63754217771,
10.549450417660001
],
[
8.581012521289999,
13.50255970855,
12.13950030018
],
[
8.1907603591,
11.737219944780001,
10.48105958218
],
[
8.904450795459999,
16.07540240724,
11.37458023845
],
[
11.31142825527,
16.54993129845,
10.83300991311
],
[
10.86361751079,
16.12858998751,
13.23901897901
],
[
10.7912419725,
14.3523915117,
11.765620874369999
],
[
11.43071004284,
18.442511671869998,
12.56532903208
],
[
13.74845767691,
19.14790990464,
12.0713211355
],
[
13.145640405590001,
18.58898786547,
14.3790091148
],
[
13.28696770698,
16.61352779031,
12.8085705319
],
[
16.07664068142,
21.613001582589998,
13.059030006
],
[
15.62984066501,
19.17433171225,
13.85311830397
],
[
8.44291849137,
10.450187396,
6.2456115425
],
[
7.95205919794,
9.69805225059,
8.55313018516
],
[
8.64031209591,
12.1681076088,
8.23795236396
],
[
11.00879192897,
12.80120967983,
7.268801730850001
],
[
10.53084984611,
12.31665817624,
9.90443128059
],
[
10.388702320370001,
10.56189136893,
8.044871551970001
],
[
11.06811796244,
14.70710943834,
9.07672965958
],
[
13.60823106368,
15.28473259269,
8.52179761499
],
[
13.17315231782,
14.66146263032,
11.14453112124
],
[
12.94831030229,
12.92547102297,
9.24110261932
],
[
13.63311825799,
17.09744957327,
10.27064822344
],
[
16.09540000607,
17.89932735668,
9.622311146580001
],
[
15.5038806637,
17.463661224350002,
11.90436050023
],
[
15.60015912708,
15.32100238427,
10.449441256430001
],
[
16.26573149883,
19.778588345010004,
11.07948997617
],
[
18.47297109999,
20.37197039042,
10.43281980686
],
[
18.01079849173,
17.70219834064,
11.33831044687
],
[
18.69005008893,
21.94693872844,
12.51153819003
],
[
10.267081570459998,
8.45670884399,
6.26119051338
],
[
11.30454895427,
10.760861920930001,
5.481781585389999
],
[
13.469210974010002,
11.62172177276,
4.89814168855
],
[
12.890391879640001,
11.141408976940001,
7.3817016438000005
],
[
12.899747729,
9.100188075990001,
5.67823854664
],
[
13.33246105367,
13.47142822564,
6.787917423870001
],
[
15.761219438800001,
14.09669847707,
5.9292007388900005
],
[
15.38638220262,
13.613909132889999,
8.50653085854
],
[
15.218998225750001,
11.79103195391,
6.77565110101
],
[
16.15156156108,
15.99453886987,
7.73779013887
],
[
18.54475925181,
16.52584845318,
6.96419157434
],
[
17.878080900129998,
15.953808116180001,
9.54677112983
],
[
17.93190878457,
14.10221250141,
7.74646864167
],
[
20.94059753577,
18.972228432410002,
8.08981984635
],
[
20.40911861582,
18.41513205389,
10.457198991250001
],
[
20.50620142824,
16.71253151524,
8.68499051002
],
[
21.04576088098,
21.10297020645,
9.59414834664
],
[
22.54472881826,
20.758428353520003,
11.554558627919999
],
[
22.69023132618,
19.056431076650004,
9.79526735726
],
[
15.80797751852,
12.155227440620001,
4.08035155275
],
[
17.665722170029998,
12.37531744669,
5.79538245913
],
[
20.3276994426,
14.54658888716,
6.96468900072
],
[
20.20768739077,
12.726950271420002,
5.2422601998800005
],
[
20.9194780817,
17.09521115456,
6.23813956326
],
[
22.92350842309,
17.226261838610004,
7.925108213330001
],
[
7.846588930069999,
11.087120708510001,
12.839077585950001
],
[
10.26454152086,
11.57590033633,
12.49663127394
],
[
12.647579013189999,
14.08678170009,
13.76179822908
],
[
9.831172016710001,
7.99762133764,
8.882997959879999
],
[
9.11704765521,
7.4924213475100006,
11.211011627749999
],
[
12.36615739282,
10.51739816677,
9.74645077901
],
[
11.88805126509,
9.65334737763,
12.480247954020001
],
[
11.748311494700001,
7.95295879884,
10.511661888090002
],
[
12.38893846267,
12.46681214999,
11.67866121796
],
[
14.96829003846,
12.992067948419999,
11.13550865339
],
[
14.56950754303,
12.475072602960001,
13.822939339660001
],
[
14.15356912926,
10.58901169018,
11.621621229130001
],
[
15.114141803199999,
14.81352164127,
12.83619886307
],
[
17.40411822831,
15.5796588101,
12.25473917547
],
[
16.950237823640002,
13.01190150238,
12.76785036175
],
[
17.571899087930003,
17.43914974571,
13.86751191837
],
[
19.32695165082,
15.68165238508,
13.76746042298
],
[
11.66354263107,
6.18652893045,
8.878738085030001
],
[
12.243107865010002,
8.59832190096,
8.022439738940001
],
[
14.2257594556,
8.809997992729999,
9.977870464650001
],
[
14.200692341109999,
6.84779909319,
7.92649994884
],
[
14.8420919075,
11.17946209501,
9.24182759181
],
[
16.65396749665,
11.13289981078,
11.13050263897
],
[
16.63629827662,
9.47851788037,
9.24221918279
],
[
17.488537835120002,
13.682252342440002,
10.31008249348
],
[
19.89502845209,
14.07593886336,
9.45777943374
],
[
19.3479811448,
13.66764176547,
12.12473097011
],
[
19.14171853374,
11.78959259247,
10.07174117268
],
[
19.76004069116,
15.9819391655,
11.229347610800001
],
[
22.26787928717,
16.5173604541,
10.36786862188
],
[
21.77693003365,
15.98480201307,
12.77844977706
],
[
21.78502114998,
14.00875984321,
11.286948527249999
],
[
16.58390975362,
7.49559111774,
7.050420966490001
],
[
17.46168739414,
9.82589083025,
6.38627737264
],
[
19.75918871619,
10.39606846421,
5.78150743819
],
[
19.07505810705,
9.94335224894,
8.32471093311
],
[
19.73102062448,
12.3014602128,
7.498258169820001
],
[
22.17806736673,
12.73922188605,
6.93784914328
],
[
21.5947608514,
12.28833133143,
9.26288883641
],
[
21.37744902458,
10.415679763830001,
7.54028011539
],
[
22.400660380010002,
14.63733745089,
8.68319130822
],
[
24.294039810700003,
13.02619986492,
8.93896901117
],
[
11.11238891026,
5.37922179102,
11.38311057169
],
[
13.615200324769999,
8.12450210693,
12.32867049414
],
[
16.118879589560002,
10.66269958743,
13.58546057737
],
[
16.43321072756,
12.797251435869999,
15.32715142101
],
[
18.70331126455,
13.43904259324,
14.48224096396
],
[
13.693772525730001,
6.30935091215,
10.41835210768
],
[
15.97750995401,
7.06589939374,
9.61172231481
],
[
15.576441413940001,
4.607787560419999,
10.297477497340001
],
[
16.19806034407,
8.69300754157,
11.701172407540001
],
[
18.534879517220002,
9.30131237838,
10.67332016982
],
[
18.049158532459998,
8.840700842270001,
13.14095189737
],
[
18.51082842257,
11.089470254390001,
12.58174939439
],
[
21.09902254603,
11.73825183993,
12.10224094761
],
[
20.40265736465,
9.336259227460001,
12.56286835903
],
[
18.25698221567,
7.44734075888,
8.9010217285
],
[
20.93336897795,
8.0862479016,
8.29225121593
],
[
20.405398501510003,
7.62315981713,
10.72883083712
],
[
20.98292111223,
10.055849987370001,
10.1134720709
],
[
23.4749796501,
10.66311234549,
9.33042240515
],
[
22.88764080603,
8.338030318200001,
9.806152528150001
],
[
8.215388256679999,
22.68516181052,
9.94550070756
],
[
10.54245998949,
21.413501853590002,
7.52370099998
],
[
10.603929189810001,
19.536669787690002,
5.82507987237
],
[
4.64360755155,
15.28558985943,
10.52953219538
],
[
7.133671092129999,
18.22415736636,
11.62827827579
],
[
9.91352783322,
22.55611141553,
11.84279075628
],
[
12.40072852623,
23.4606389534,
11.29026117527
],
[
14.98556237574,
23.88201201496,
10.586461057040001
],
[
17.368800955330002,
24.45467148905,
9.8825921458
],
[
3.99866249926,
12.617389465339999,
11.192098841770001
],
[
6.14144834182,
13.040752232420001,
13.04895976769
],
[
8.33746939058,
15.41893187989,
13.898627525970001
],
[
11.3748712858,
20.28014759738,
14.316867859690001
],
[
8.74686188486,
14.31156021438,
9.78989091894
],
[
13.8302525658,
21.1402507261,
14.04582869206
],
[
17.92320911469,
19.7152299828,
13.040418850910001
],
[
21.0009713397,
22.97246787913,
11.37760183912
],
[
20.46350742788,
20.39420111619,
12.816328266720001
],
[
18.41738105614,
18.38197911484,
8.82715920284
],
[
15.369390329149999,
9.586258317570001,
4.79132201933
],
[
18.31009041939,
14.60275044217,
5.1658787917
],
[
7.45108204027,
9.108337401790001,
11.034838020910001
],
[
9.32840094901,
9.19379948729,
13.20232055406
],
[
10.21261867362,
13.62185737143,
14.112018151220001
],
[
11.88119842294,
11.6748617271,
14.25737778135
],
[
12.6825205705,
16.23926206529,
15.55518966562
],
[
15.262872290819999,
16.85049854268,
14.833360487
],
[
14.630230603780001,
14.55704013291,
15.48915895956
],
[
7.42809988316,
7.17635980072,
9.597281074480001
],
[
10.11619204068,
9.88741824004,
10.48963754135
],
[
17.10395845037,
15.21414038089,
14.78633252701
],
[
19.95358188714,
17.83901176222,
13.15312826014
],
[
14.70409842121,
9.27936211642,
7.37875941968
],
[
17.184038805780002,
11.68102134738,
8.31202126865
],
[
22.34800197674,
18.48239045059,
12.38324980992
],
[
24.16047024413,
14.80277934817,
10.61106778754
],
[
10.79287183766,
7.16279170244,
13.00772100408
],
[
12.96458249504,
5.98381180529,
12.924238040559999
],
[
13.80629143124,
10.02539055925,
14.08052153618
],
[
15.95049017639,
8.15652789897,
14.05232169385
],
[
17.960611345049998,
11.02223831654,
15.23697966021
],
[
13.378139612310001,
3.99866249926,
11.12780912804
],
[
15.47864950434,
6.359252303250001,
12.16928767351
],
[
17.95093798949,
6.65289262055,
11.25757920375
],
[
20.22607099975,
11.559538183490002,
14.28840872063
],
[
21.07667010955,
14.05269740952,
13.93599800571
],
[
18.1090719524,
4.8975701773900004,
9.649278006500001
],
[
22.74146095155,
9.77341234716,
11.67768753228
],
[
23.68953975652,
12.43080165514,
11.17073067451
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13073486355699820539326223342659108855392361973513766973775784580216695159753483178050033234158601564412846733463776214172887429557594978445572977555406207
| 1 |
VASP
|
DFT-PBE
| null |
[[0.2164710420166849, -1.0275845176398453, 0.35779281883236363], [0.7989526664598903, 0.16760411928867505, 0.7520886339890134], [0.5060277809155378, -0.21157977317821292, 0.18533599726985975], [-0.38563479317952787, -0.9796431924632703, 0.32514853585583753], [-0.15048005036626597, -0.3448159411612452, 0.664432488984673], [0.01788203047286194, -0.16235803805548632, 0.751653603139839], [1.114302209571203, -0.3142290558532143, 0.19100168272636567], [0.04280477298697263, 0.5741116514739236, -0.7133564902283547], [0.11832581987113852, -0.3644746047120004, -0.11886678021786608], [0.20901483951901423, -0.49895775828516037, -0.16057677698983588], [-0.7956205152747243, 0.8564163335572834, -0.27624973143438936], [0.2649219600674109, -0.21459002210382425, -0.3725365593849991], [-0.12108872856217195, 0.7301627706581043, 0.09134516546767071], [-0.04272095498648158, 0.4871697592467739, -0.5957937741162881], [0.43308760853728984, 0.2163969942125701, -0.009434924374293913], [-0.18776311973806703, 0.08187116030787177, 0.6344847802079941], [-0.33071497668599514, -0.043278884621652115, -0.12228686317041834], [0.41166671009277483, 0.07275710975140864, -0.36789880143144793], [-0.021029062147740876, 0.5635706380256649, -0.821508450346637], [0.3880829987030734, 0.16803812169612564, -0.30892178233745854], [-0.2637680484532886, 0.09776109916170087, 0.4435915980834912], [0.5523616516777873, -0.34448478292617624, 0.5767454907286181], [-0.5158997930224539, -0.459325728016162, -0.43563248758287415], [0.32775100763795556, 0.20606475443424616, 0.21776482170524625], [-0.5476457321532261, 0.8576823453193019, -0.3190786728018717], [0.1397806568925395, 0.08653000131676118, -0.38148863036996106], [0.21249405787068593, 0.5726785179317851, 0.01659699253895304], [0.3401360170970175, 0.04875276569666621, -0.5043858737034645], [-0.5873435826925486, 0.07864493862025894, -0.3451337296539045], [0.27817497434137417, 0.2588870640320548, 0.03894811652266021], [0.02621909330698158, -0.2404980117893513, 0.2971888049312963], [-0.6272908303498967, 0.25977460923970863, 0.24028563857338317], [-0.39155553218354033, -0.42254556664730725, -0.2171986645362852], [0.5175195887374651, -0.3788275374095855, 0.1261887710705787], [-0.3742185758243012, 0.6710834216125953, -0.4625786891885941], [-0.010369777901243245, 0.3513295768190379, 0.10787890884060904], [-0.03320581215772997, -0.6364614452011698, -0.4282189654167418], [-0.022248794032187418, 0.42445281182412525, 0.24998384402897414], [-0.1701597969723594, -0.22513000711035916, 1.1467500601784801], [-0.42383368990638765, -0.17087199286610244, -0.3566759311202987], [-0.22636567984152484, -0.10826200338273073, 0.4430799483258924], [0.03777620717837114, -0.08151789057574074, 0.3747857614349861], [0.2962786340057186, 0.2615239886119207, -0.23905407960911274], [-0.05997203646178201, 0.2717158460949437, 0.4341777567645355], [-0.07828189869175167, -0.44136193642625665, 0.33741373185407486], [-0.6801177679354626, 0.4101446163415262, 0.23229773170449927], [-0.1546951187713285, -0.12298980308864702, 0.2491986287728401], [0.3588608555625472, 0.37175185834972696, 1.0748043909471627], [-0.9754522924387174, 0.6090056507212986, -0.02384390714582704], [0.027938133648341103, -0.2044377596271682, -0.20966892845536161], [0.7261924713833102, 0.13672515653108025, 0.12228172096179925], [0.5721056758916193, -0.09451790818564507, -0.10613518589787789], [-0.6469978306616714, -0.9016415441412586, -0.2908978269067099], [-0.6462033594300229, -0.16775067223431891, 0.6072974090180393], [-0.37710592596391646, -0.7775816474389804, 0.30862199157496595], [0.006903929291981147, 0.24368875223749245, 0.5874114598463206], [0.08151274836712166, 0.2871239600011647, -0.17295972956545022], [0.37770499326803963, -0.47334184604919716, 1.2499541871634805], [0.17688991961301553, -0.838447399758759, -0.9661094135987051], [-0.20988284433391544, -0.024129813945048064, -0.1750716346453077], [0.23698588330251744, -5.810695739564052E-5, -0.6805404574839512], [0.6575213606006252, -0.2895089163586955, 0.5008336359894019], [0.020549808304442318, -0.08627597621097846, -0.11314504468741217], [0.0731011235080253, -0.4334835586009593, -0.07377012484936804], [-0.20711890720115822, 0.11936506023305524, -0.19234379917594638], [0.842996711724062, -0.027874884482326383, 0.43700494306330745], [0.09423817203676693, 0.23314208235975273, 0.26688474109731497], [-0.5792168361909494, 0.5741677015478717, -1.2994361180423326], [-0.02176388375940787, 0.11473707247588033, 0.2683759815968491], [0.18656498512982064, 0.3741388715907054, 0.16971293904336107], [0.20999391604008766, -1.1179063835923182, -0.46704675425771547], [0.7617014787815276, -0.2371000403338611, 0.13481174070391935], [3.6303992850727617E-4, 0.2256838229786344, 0.05834607009642789], [-0.04890806039696253, 0.7704586600598263, -0.2793715662870348], [0.20326482184115532, 0.16018185536789029, 0.0389969675045415], [0.3460778391563682, 0.3142640228718241, -0.23802769476874372], [-0.15683273489428137, -0.6524886810251284, -0.8528214155116824], [0.2851910037812513, -0.5499648682404327, 0.8529386578681976], [-0.24639406819199214, 0.5289054670618392, -0.48816991882318567], [-0.8122195646971251, -0.2041256275639899, 0.661324538095299], [1.1062171149594182, -0.31540559318526057, -0.1416107689400712], [-0.0017370380715263157, 1.034248305789315, -0.20994300817475872], [-0.2510477669922625, 0.4543496127354752, -0.5324834158189973], [0.4097795195295713, 0.8760333452182242, 0.7527442655879465], [-1.4470571004163884, 0.5714197052618336, 0.2894729208983619], [0.5104104853215825, -0.16579868984251492, -0.051186058815216394], [-0.051126923416096946, -0.4899707202815885, 0.13531104916083234], [0.33786984575858753, -0.21323607857441965, 0.06609280738107678], [0.5967677084287425, 0.20991472602735378, -0.4223799875297728], [0.5954158217827855, -0.41797877117269944, 0.03504518018077604], [0.36486284146274117, -0.014664036319039652, 0.1441299369425601], [0.3712895737948714, -0.2225928413777035, -0.3984219233526022], [-0.1268618861788167, -0.5176075205048514, 0.17404165025890533], [0.02461575265955143, -0.1857710281190342, -0.16054078152950232], [0.3732729236592518, 0.16595501298453505, -0.31520761815342585], [-0.2857520187415933, 0.026530196928436115, 0.24775778191777303], [0.2603227686785029, 0.26060867547772393, -0.534644686101598], [-0.3761407334061145, 0.31566476049966236, 0.49238961521600527], [-0.28638862416863575, -1.2668190887714876, -0.2560058845427825], [-0.1321079674120054, -0.40576191193548156, 0.3301976704989154], [-0.21843999369693187, 0.323760653749547, -0.23854191563065202], [-0.05655812415957264, -0.16918689110162885, 0.018755177496382273], [-0.20794783123055446, 0.00414307748439536, 0.8675615565182845], [0.03972921801189896, -0.7665973756077568, 0.0716787886039869], [0.31408455979101807, 0.9850671941146792, -0.035666873202823204], [-0.13941967384747983, 0.25364869611179475, -0.08662204685104277], [-0.2694378476766898, -0.041789186784703704, 0.6502034835148077], [-0.8682814657249561, -0.1648206417631653, 0.528457580691117], [-0.21423006750048842, 0.07130597847910336, 0.010767784848360287], [-0.8516556768177362, 0.05924389972131982, -0.40061250422433164], [0.1817071406473727, 0.5365524454992778, -0.2164216768139417], [0.11968079184226696, -0.08532415339558615, -0.6025665770884827], [1.262706350317945, -0.5370075309620667, 0.3698317576513613], [0.17003998351153476, -0.05508179606503385, 0.4181098974924861], [-0.6704874396336435, 0.5839394405867155, -0.011081973794986273], [0.037539151361031406, 0.10081299997712675, 0.1469288410939271], [0.5255907993859781, -0.7112173314428161, 0.03249207360140122], [-0.0860126951296814, -0.3755457798688866, -0.21523382662293347], [-0.6999147568980711, 0.20749583109293704, -0.3935105999005158], [0.3239586287813817, 0.3073066146102045, 0.2506507884868692], [-0.3975575180837343, 0.11864772213069312, 0.17915763361403125], [-0.12046703554012478, -0.8364877040540265, -0.6468065405010414], [-0.37259775166756615, 0.30758377965477307, 0.04041621708340848], [-0.4283948289515145, 0.35923366568743076, 0.12405115494762578], [0.15870192772731814, -0.2135620946008695, 0.16150494564558043], [0.22747999644928021, 0.30574903961948413, 0.10333011109616799], [-0.1709686663881412, -0.20299691277210113, -0.03069898545592689], [-0.2658840673000414, -0.3058750237306517, -0.37115381948732756], [-0.3560357261472229, 0.39191085879911897, 0.2957057919655527], [-0.27289392608957563, 0.09876897205104117, -0.1488078041233401], [-0.1882999663178993, 0.133361123652476, -0.6787674239520913], [-0.16604705851881663, -0.5925187014467941, -0.6769877055490265], [-0.29103358121425366, -0.5376575061315187, 0.11521478365659316], [-0.05556207835005623, 0.6103745066556986, 0.1093470094013573], [-0.29909605010811424, -0.3649836833652896, -0.7750835624918297], [0.09486809259260463, -0.1081051660198487, 0.29195403655706953], [0.4988508003458834, -0.14112071645867258, -0.45182478830350536], [0.23992876929521878, 0.14664807650332515, 0.2745440608354395], [-0.04262222458099518, 0.7508935847059385, -0.21714107179975145], [-0.4088868321132984, 0.42386762848327364, -0.12462913919641073], [-0.3751626853267649, 0.6648294674900662, 0.4965074958781672], [-0.6368296273382962, -0.016635044882734255, 0.1924507571152233], [-0.4153259057461145, 0.18943896552702627, 0.29509284069815794], [0.03907512907555157, -0.48584461208563623, -0.2983278041404232], [-0.45462780622176757, -0.5628435297269265, 0.5352524951603735], [-0.003293070399660902, 0.18393783074633102, 0.21899483800693095], [0.19953363526714854, 0.17814307585348613, 0.2886697079120611], [0.5249896751984073, -0.012668859374835357, 0.4680798239692893], [-0.34787298418529017, 0.3364937907321209, -0.20763878449254755], [-0.6022487885958232, -0.24884793014501866, -0.5829356814642705], [0.3594887192349373, 0.4101317608199785, -0.5527015516675088], [0.79456841939126, 0.2311890715262249, -0.027340094785941724], [0.49459973648048733, -0.2888476283302814, -0.0995310473683893], [-0.3048558379823494, 0.3403237077116141, -0.16168595138897215], [-0.0390519891367657, -0.516745686340293, 0.5703413841144118], [-0.16104986018279155, 0.04422299412411579, -0.5563324651734435], [-0.0412389704624618, -0.3801588552210661, -0.1750459236022123], [0.32088461646889377, 0.5103976298000348, -0.09403402635458932], [-0.42965158473801845, 0.33479377656265197, -0.9715591262932096], [0.3929285018848355, -0.010726132958545713, 0.6417954582017448], [0.5673337062931101, -0.18487782648189943, 0.34191882082525366], [0.75173742114033, 0.3664579545763808, -0.15077469892013945], [0.30515665718656576, 0.12738896256227272, -0.7613497517119823], [-0.12199581416257822, 0.48742172746910906, -0.1900097506837445], [0.8589534992899392, 0.3575259382050332, -0.19909500487194076], [-0.5162057544352893, 0.34874201744191524, 0.36723957028648146], [-0.24450996295396002, 0.1554237697326526, -0.33066304037894245], [-0.3518797931412798, -0.5825016790568199, -0.6532445856921336], [-0.27002663056357484, 0.15385179655779882, -0.06358495223754988], [-0.6101467068138732, -0.09219311566895753, -0.38159250298406655], [0.05472492678686948, -0.09782280566512985, -0.10547698319463525], [0.503844913356737, 0.19471384312848183, 0.2531627573972914], [-0.27639577015917133, -0.533051629871406, 0.10178179208096204], [-0.1841358057781657, 0.09945288579737925, -0.2083458381776715], [-0.4126606990188436, -1.116719047622172, 0.016331140353346433], [0.42827450126982797, 0.17963791589905362, 0.05576108182361475], [0.05797120308809672, -0.25985996990278537, -0.378050549687242], [-0.2376816241286794, 0.02524515899452722, 0.01185896151732975], [-0.12396990805144428, -0.002992765416306441, 5.0599332811779E-4], [0.2894230414747568, 0.34627170042130767, -0.21909202574983164], [0.23814802245043026, 0.05394485373935456, -0.0666008575926422], [0.11705518012136304, 0.1491801000273617, -0.19292178342473132], [-0.2860317548904714, 0.15781798206569775, 0.470751715567765], [0.6120693786165484, -1.0405032883535679, -0.4101045071142973], [0.1621698332200279, -0.36200891567914995, -0.3858847045184153], [0.1410348415747339, 0.14256413441804924, 0.15382094330608434], [0.2470836383678112, -0.6152786310157183, 0.2208768863615154], [0.21080175701414564, -0.19600402327100983, -0.12010296716989369], [0.24723687618465987, -0.15995097020089347, -0.26248866694886075], [-0.03557688455198925, 0.473455488859679, 0.32605767833969146], [0.17515288154148922, 0.2729905996116144, 0.1196910762595051], [-0.605778400591962, 1.5530431622643128, 0.6742978162203842], [0.11283085574078618, 0.10428913300362704, -0.23529872465459625], [-0.10026072677143721, 0.06396496145450013, 0.035789771988819295], [0.508696587188842, 0.08087100073146009, -0.030569916019587907], [-0.04842109324073534, 0.05124416577261204, -0.5583548958233288], [-0.39602462569438557, 0.9070953706026583, -0.38863578612962485], [-0.25312470505351015, -0.5408467039170742, -0.13767080869612963], [-0.11336513121630894, -0.3169107176480662, -0.8841292384681088], [-0.419428874003281, 0.06014018668362602, 0.32404758899049185], [-0.19745669720590084, -0.41550485460605857, 0.2862538983028158], [0.27990995552945286, 0.5521353944985476, -0.1873897953923216], [0.378123569049633, -0.17304200490335556, 0.258773935442435], [0.306641727035757, 0.4693196104673503, 0.1939579384614766], [-0.10172111401925686, -0.4356967651906127, -0.3175036143018465], [-0.335578991818786, 0.6433705167017699, -0.04924076129461721], [0.061918876644966925, 0.32957854858117774, 0.09611507818273232], [-0.11760591066446686, -0.7425477801171664, 0.3114610049535618], [0.07148492733904746, -0.27274994424824134, 0.04966396506396776], [-0.647566558934942, 0.041896144723980636, 0.36805152502743466], [0.33589883719489294, -0.4564887715210138, -0.1888167582841172], [-0.47892268506348823, 0.023577026518496615, 0.005114954913402091], [0.04083119331896849, -0.2230700383375544, 0.08973719683248339], [0.2403679139112885, 1.0551935499365648, 0.8392624398248838], [0.4158396123871609, -0.33334161684862285, 0.42569362676391004], [0.35916270320848737, -0.8018492725750199, 0.12809395936394902], [-0.35117891010649877, -0.1425929307863161, -0.49421664193836556], [0.34553173660102154, 0.4910068753183338, 0.6284915360624527], [-0.3379279527159832, -0.8545862215097518, 0.39379856358318444]]
| null |
[]
| null | null | null | -594.399004 | null | 1.798218 | 0.665459 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:00:56 |
5793701967804281661327587123827077995408527799432505646806909077264063231535497103311606153379704825236638486838010116714618329118488695675302916345743396
|
PO_5793701967804281661327587
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
3353445086302315118704050211631476282782749272862642285267972618600574464862353623693456808153887071358928196385595505818720868586920667423534514605930564
|
CO_3353445086302315118704050
|
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 |
[
[
8.28915023871,
0,
0
],
[
-1.6578268726799998,
4.973491201580001,
0
],
[
0,
0,
18.60599561425
]
] |
[
[
1.70399227416,
2.05212194715,
4.80685865605
],
[
5.75079929688,
3.3733710807499997,
5.99051118611
],
[
6.54090818381,
0.8670776815800001,
5.99697243728
],
[
-0.00914947033,
2.9665503866900003,
6.65307254073
],
[
0.68445869888,
0.43478240674,
6.701211772420001
],
[
2.47439990138,
2.1523110285600002,
7.183112099240001
],
[
1.75747090178,
4.8110285708100005,
7.170602354960001
],
[
5.041670366260001,
1.70593964552,
7.83831260179
],
[
4.09946013422,
4.17475143778,
7.97940177353
],
[
7.335567992940001,
1.1678089706800001,
8.42425971035
],
[
6.65941737296,
3.60542048702,
8.39928784772
],
[
1.5556904199100001,
0.46970808874,
8.97242887288
],
[
2.40026749545,
4.92160010496,
9.60882242485
],
[
3.2783520586300003,
2.39560015431,
9.53845775916
],
[
4.9811695598500005,
4.33923023292,
10.22647781925
],
[
5.78044908419,
1.85698263663,
10.113720784089999
],
[
-0.89629883552,
3.83546960423,
10.88895979732
],
[
-0.09931064759000001,
1.3475280634200002,
10.75969773153
],
[
1.63513047115,
3.39697237495,
11.57103190793
],
[
2.25803000962,
0.9292401037700001,
11.23024191993
],
[
4.18552018973,
2.5408274901900003,
11.90282059516
],
[
5.1644976397299995,
0.05884977417,
12.00658162132
],
[
6.553301509150001,
2.20478951165,
12.61698199905
],
[
5.972058784120001,
4.7301597416700005,
12.49402243133
],
[
3.5735322810000003,
1.17437076548,
13.808482224019999
],
[
2.67655080715,
3.50922140019,
13.61663968621
],
[
6.62564000505,
4.89152168428,
4.35651844551
],
[
7.14387891646,
2.3644316290100003,
3.96627157509
],
[
0.7038794947800001,
4.34024096099,
4.586620480420001
],
[
3.2869406013400004,
4.0589780937199995,
5.1625291012900005
],
[
4.18083168151,
1.4482621971399998,
5.432822129350001
],
[
0.87173973095,
2.9470396307,
9.098727547469998
],
[
0.92804945552,
1.43811787405,
13.5439678088
],
[
-0.10064946540000001,
3.9857082463,
13.1285109461
],
[
5.985362293900001,
0.61323147468,
14.74757031176
],
[
5.25317182962,
3.27252052809,
14.43417052528
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4968049934230770727723438540054925296302270097456378108601779300661059157333680011222248221321402626706719313442646755999081906317526693767388319196897897
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.2525189528781822, -0.42568179968408615, 0.07675312006929821], [-0.2718829678750639, -0.1822948950925339, 0.32457466537394786], [0.257102717641233, -0.014541137533043563, -0.11285810944646733], [0.037715014895804054, -0.37706993050358284, -0.050688807241751045], [0.28948783330335726, -0.11738376725212248, -0.28574379120780274], [-0.050091796821075486, 0.5591848482944488, 0.06740509902066683], [-0.515029731324105, -0.5438446115419997, 0.2097121230077619], [-0.6408693464294479, 0.07977571029559534, -0.2848439046994632], [0.14984395916008536, -0.17113013173878042, -0.8392912361931507], [0.6790466458801075, -0.37022976459847834, -0.36559869151613195], [-0.4437659189556781, 0.07885988294053663, 0.05949689638537872], [0.3238537277255524, -0.012904886750451278, -0.05713302308318616], [0.12964176415829307, 0.1795196451008147, 0.31284888705985237], [0.18498889818807163, 0.24640692371353987, 0.2027660276051043], [0.060160755518102356, -0.09540391073071311, -0.1306619783483192], [-0.1335169325736342, 0.07394084617552162, 0.8465715751560486], [0.44580171934797314, -0.39160181206111205, -1.489232981289247], [-0.12642582688791842, 0.30062791405573913, 0.1552638470445991], [-0.08437284480105577, -0.26804893712867545, -1.1732051808610775], [0.7224294031158651, -0.3568636217348953, 0.8821006371678803], [-0.02149494624862982, 0.26962502407042443, -0.25517593207166245], [-0.293931729991969, 0.877296271655071, -0.18818580928655568], [0.27081390270315653, -0.6787957060994964, 0.06463087747067141], [-0.9616444338547551, 0.2907579588322708, 1.0014554129836977], [-0.08358917220750747, -0.5473577684705574, -0.11234697390973046], [-0.1369020485075767, -0.014577132993377146, 1.3631321419860547], [-0.32453558458844284, 0.7421245763478158, -0.5424474734601948], [0.36127152296317344, -0.11162912158650642, 0.5712536119234373], [0.48360466601116353, 0.3824548513694868, 0.12193410765914924], [0.27990584176255756, -0.7430316619482221, 0.11774886406407738], [-0.33170382340344484, 0.5799177192257305, -0.5922065693836157], [-0.20314089461343546, 0.3408425565612796, -0.20084387002329096], [0.0201101494675107, 0.6567973376270582, -0.19640562976416023], [0.8263164154054798, 0.07309598129940624, 1.2016354238742648], [-0.26966307641420567, 0.1263306960284654, -0.6904057847196624], [-0.37701388042963485, -0.4351717456906043, -0.012001914916940264]]
| null |
[]
| null | null | null | -102.312775 | null | 1.603093 | 0.723961 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:03:17 |
8727524944536340949121526759129043437334532611932619382348816957602189485044276925757979315722875846348420369629118059034309786855009167688904636781549542
|
PO_8727524944536340949121526
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
3356045544200245888937164249528558358094810311030232064164082253706500305683884790769595489061244860932945187725760930708128892227870701676074478543041835
|
CO_3356045544200245888937164
|
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 |
[
[
7.60303521582,
0,
0
],
[
0,
7.60303521582,
0
],
[
0,
0,
7.60303521582
]
] |
[
[
0.09199212967999999,
7.39929148728,
7.12127776679
],
[
1.60775085317,
0.40114791662,
1.43158782987
],
[
7.50788919122,
2.44797809377,
2.04880929913
],
[
7.31076017518,
7.54298950163,
3.6253387093000002
],
[
1.42205206033,
1.9230821357,
3.73849791898
],
[
0.06041084632,
1.8741279714299999,
5.8100406620300005
],
[
7.322910079100001,
3.92330240269,
7.28902158402
],
[
7.35992071848,
4.00223973578,
3.82127178532
],
[
1.98527101674,
3.90052133284,
5.573609670200001
],
[
4.04436751675,
0.23917742046,
0.04899120666
],
[
5.8897505935400005,
1.7245508006099999,
0.06539040189
],
[
5.65836795029,
7.23952236744,
5.4919576591
],
[
3.91441752086,
3.89625087445,
0.08755233465000001
],
[
5.31374142904,
3.9143381443100003,
2.0596098017
],
[
3.61669195712,
5.8946613561,
1.5264692659699999
],
[
1.7802784304800001,
2.12712220336,
7.39676202122
],
[
2.3104396997000003,
0.33751967414000006,
5.68772139848
],
[
1.6629493060400002,
5.43654753543,
0.03655025539
],
[
2.7955680062200003,
3.97317204317,
2.9003873863800003
],
[
7.4554689176,
5.60327004105,
1.71651789375
],
[
2.0458776585500003,
6.43679790083,
3.68943791931
],
[
0.37518120123,
5.9064090855,
5.5164797212800005
],
[
5.49946138896,
7.20974028588,
2.16916002424
],
[
3.61603048587,
1.56860233871,
2.29749073851
],
[
3.90026203611,
5.3513606219700005,
5.28066786654
],
[
5.7963878954300005,
1.89857065706,
3.58801056372
],
[
4.301817419020001,
2.5736523395,
5.66078099741
],
[
5.50996026064,
5.64602754265,
7.1922298189500005
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9582342003676211782299176550445738595089729470485634662712418198206788512396605546767749879460255721821072324645224791276169046713118917787761367250810406
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.5947118534228331, 1.1545723879298293, 1.5310879883442752], [-0.14094588136562375, -0.7844603799087281, 0.7277197073431779], [0.18248412836971617, -0.08104017939502792, -1.7667739213078884], [0.9377012820825797, 0.00364016948144902, 0.1458119533818622], [0.672952614445632, -0.18521875491334466, 0.29238289675590107], [-0.8942125953492692, 0.1019828524379682, -0.8578376400195982], [-0.039001081271436776, -0.4923315082586097, 0.08858019989318966], [0.2990909078994952, 0.25448173390808626, 0.5341757166755375], [-0.5525565413844505, -0.546686710245767, -0.2473217226268747], [-0.6080625696605588, -0.06879298112695738, -0.22249873895997424], [0.3713116852919334, 0.5555878733654002, 0.027850201880954786], [-0.13135566229103354, 1.07915007145115, -0.34897495949235974], [-0.6971827014587522, -0.49352861442513224, -0.16656899269365358], [0.4910716671469343, 0.010986842935533233, -0.09415383981541398], [-0.4279027195866682, -0.07688990281856584, 0.27612991797356473], [0.4543357287722037, 0.6886404645007311, 0.652799784646583], [0.25294884151873753, -0.0190719375473178, -0.03359919111708984], [0.9338435971765436, -0.017907741515957355, 0.10590481495174298], [-0.0937537759848493, -0.07156874533953851, 0.16619001191842714], [-0.17739179917423806, -0.1270048395784272, 0.5944254324027501], [0.24189874941718956, -0.11424290622758643, -0.9220134320274807], [-0.5705265036246988, -1.2545091555582644, -1.3767091154030202], [-0.1779749256316421, 0.38037997019168673, -0.22057195339040378], [-0.004890754617610062, 0.12226783699852774, -0.2749940040896092], [0.11530991451604622, 0.32133404550220157, -0.16600694929158777], [-0.2132278510406291, 0.015616887576155775, 0.7861742780414686], [0.06468487066117179, -0.45432390169237974, -0.12689479631397882], [0.3060616859035244, 0.09893917915633282, 0.8956863523394984]]
| null |
[]
| null | null | null | -65.322796 | null | 2.007723 | 0.840433 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:00 |
2210748589591627471879668110873137365613101740482771845462185289716465763838970077121301993674468656349741252817288503007261723219179495787259485751267192
|
PO_2210748589591627471879668
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
3360298787396840284295817241309032349521068110070872435884087457708743390380154305377643926934114031284806844453785904538886286560855198283164462542162934
|
CO_3360298787396840284295817
|
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 |
[
[
7.3175653914000005,
0,
0
],
[
0,
3.6587826957000003,
0
],
[
0,
0,
25.801411078740003
]
] |
[
[
1.8405199401599999,
0.0168807463,
8.336151739850001
],
[
7.3137023993,
1.85315139515,
8.33721009385
],
[
1.8496323681,
1.80053003427,
6.5064005516400005
],
[
7.28827015268,
0.00583153054,
10.15248829111
],
[
7.29076257635,
1.81916764821,
11.97583114585
],
[
7.30993995083,
3.64632057735,
13.80979987475
],
[
1.83838735685,
3.63178937693,
15.65258998424
],
[
0.022082556210000003,
1.81003934496,
15.64797026903
],
[
1.81943223671,
1.8477590815200002,
13.797919851100001
],
[
0.01156251745,
3.65346975862,
17.48484947143
],
[
1.8033293806,
3.65368142942,
19.300868516490002
],
[
7.29786942346,
1.81029864169,
19.32919006953
],
[
3.63373145652,
3.63654138639,
6.47672959725
],
[
5.47347879826,
3.63165179091,
8.355678371149999
],
[
3.64376994421,
1.85374936516,
8.33943263725
],
[
5.461900405500001,
1.84885976968,
6.51471921408
],
[
5.46981160165,
3.6474000984300003,
11.987308994980001
],
[
3.65792013719,
1.83098946239,
12.0141700195
],
[
5.47072178609,
1.8047211161099999,
10.14240217749
],
[
3.6762878708600004,
0.012091694449999999,
13.83869823072
],
[
5.47209764629,
0.028750186410000003,
15.67166152332
],
[
3.6313078258600004,
1.8105791055,
15.64907095719
],
[
5.47278028462,
1.8183421320900002,
13.797337756400001
],
[
3.6330223593400004,
0.01736758914,
17.48235175599
],
[
5.51302948724,
0.007249724900000001,
19.32317861881
],
[
3.6398487426400004,
1.82993110839,
19.27508172128
],
[
0.00114831409,
0.022828695779999998,
6.51266071555
],
[
1.8115316241,
3.62943983105,
12.0076082247
],
[
1.85050021838,
1.84227151603,
10.15037158311
],
[
1.83352951199,
1.85490826279,
17.480700723749997
],
[
3.6573221671800002,
3.64890825288,
10.13850743477
],
[
5.46085263504,
1.8088010707800002,
17.45851233214
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12606912893102713359584982214281243281949534196635605829271509785093747804589561290449045015496846195278903764639683448189574712080167392066153325244296866
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.062726203398163, -0.04720701778576979, -0.3842895914047757], [-0.05822574241474134, -0.11799003364831238, -0.07365493937630058], [-0.009627757197509535, 0.13615899936211917, 0.21451288897453802], [-0.03618212250645535, -0.029008741482834235, -0.004800765966776106], [-0.12502714614352778, -0.009482746914451388, 0.054245158722709005], [-0.14991389319730491, 0.042129086774425104, 0.19392965631407164], [-0.0997891862410673, 0.1626537150510836, -0.1926158220118959], [-0.1565997928438369, 0.08315671246264257, -0.17677473413994807], [0.009386073392412623, -0.20128609996453212, 0.27098565247103384], [-0.1252138083164005, -0.01346281638562181, 0.1637016971676528], [0.02418380713554844, 0.036000088321339795, -0.037204907800791], [0.04051494748889487, 0.08337782743326315, -0.20944061439267433], [0.11600771222565578, 0.10541579091206817, 0.31850685920342964], [-0.019389211819115234, 0.20983964978151518, -0.44076286912213347], [0.13701774820150606, -0.20632906395726702, -0.5333365082289032], [-0.03552597668666033, -0.10653370706585684, 0.26481294524468635], [0.11298409355763485, 0.01444086446497144, 0.039716876711213156], [0.13920781485237363, -0.06640802476942659, 0.02823586752738602], [0.1583399162405347, 0.08261009568643403, 0.09423508671159549], [-0.05628198755672788, -0.09987094735811071, 0.04573583189985008], [0.1147098187701992, -0.25721070402223367, -0.26856881442006475], [0.10160592854618938, 0.15067596851465304, -0.20272077616925635], [0.13092114566272098, 0.08133688483234902, 0.17670788542789997], [0.12342586237954527, -0.12823177055494048, 0.24071861253910995], [-0.13477368836013814, -0.08707199010521254, -0.22606177531213706], [0.09017582722769119, 0.026680863640975255, 0.022068816730519504], [-0.07285172638999979, -0.06870299247612342, -0.13279805180868637], [-0.11900202030454797, 0.23175265759087643, 0.37591499044773674], [-0.5700734750453575, -0.12737816392417264, -0.24371086373455453], [-0.14316268750131053, -0.1864636836200247, 0.19332390413874365], [0.5090195178901206, 0.10213403337136924, 0.11830113726976692], [0.16686775501442233, 0.20427372317221948, 0.31108665216609255]]
| null |
[]
| null | null | null | -100.07207 | null | 0.632933 | 0.280423 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:48:00 |
5080683249372520637621699666476889358820201889383187668499330080953106379557721321188708966769817178916651535367832944412208629801397475788455936131307569
|
PO_5080683249372520637621699
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
3362949763936960604433348037703909459516888836548023477206099321162925613677115679776138523046432047356694752582100228161580569321001315498346013111056023
|
CO_3362949763936960604433348
|
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
|
Cu206Zn32
|
Cu103Zn16
|
A103B16
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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"
] |
[
0.865546218487395,
0.13445378151260504
] | 2 | 238 |
[
[
27.825248515240002,
0,
0
],
[
0,
28.26632812828,
0
],
[
0,
0,
20.25468360014
]
] |
[
[
11.51546832293,
18.10898199231,
4.53666087985
],
[
11.8023404664,
20.31907914927,
6.15630234021
],
[
9.649981811910001,
15.01088878696,
4.65038101715
],
[
9.82482189271,
17.21647206411,
6.131489230680001
],
[
7.83745004328,
13.99399051314,
6.10935904854
],
[
12.062060538,
22.45277902274,
7.7285083742900005
],
[
8.05456078284,
20.59880740324,
8.09824963596
],
[
9.93166802078,
19.305451189310002,
7.63846890774
],
[
10.290878660150002,
21.346582130170003,
9.288331666569999
],
[
7.74499223784,
18.532090754429998,
6.710271282660001
],
[
5.93405858375,
17.43829777074,
8.43891791325
],
[
8.3392474253,
16.07385191863,
7.80484215654
],
[
8.22841130265,
18.24501223193,
9.21760186875
],
[
5.8256513835299994,
15.492381647490001,
6.88839226086
],
[
4.06899012256,
14.35150249434,
8.44160084064
],
[
6.0366924629000005,
13.04389025203,
7.868920199470001
],
[
6.28129923938,
15.2096582517,
9.346832183920002
],
[
3.99866249926,
11.886950576930001,
9.541241230179999
],
[
10.44543009477,
23.53469198278,
10.51848827139
],
[
8.144848962580001,
22.66466149354,
9.51627995109
],
[
8.530338531770001,
20.3904598348,
10.74025047678
],
[
8.72340876022,
22.55819108114,
12.027621698839999
],
[
6.24987141735,
19.70822897109,
10.005879803260001
],
[
4.33254143564,
18.632089332120003,
11.3594722351
],
[
6.53744207446,
17.33490187671,
10.84864180169
],
[
4.26874914829,
16.54740183239,
10.09911020712
],
[
4.36690089825,
14.269390099250002,
11.06483177327
],
[
4.61788954935,
16.308578960520002,
12.49703874023
],
[
16.05355798068,
17.53643893716,
5.051608310320001
],
[
11.63415214049,
13.56260013097,
3.99866249926
],
[
13.99463081731,
14.26578111211,
5.070298841960001
],
[
12.122767723439999,
11.18207093762,
5.15888836353
],
[
14.11517204614,
21.017317617230002,
7.06880986724
],
[
16.26441913987,
19.65867154504,
6.63925043749
],
[
16.505692101250002,
21.743872346459998,
8.07155794808
],
[
13.880397378320001,
18.82476796959,
5.42441879859
],
[
12.20011752553,
17.99072151635,
7.1365286479300005
],
[
14.27525867218,
16.45905044047,
6.62417947653
],
[
14.36353068755,
18.52661906425,
8.10098018928
],
[
11.87839907661,
15.78294215465,
5.49093105572
],
[
10.132411315730002,
14.62420856952,
7.19752158895
],
[
12.318092245910002,
13.29569912748,
6.54506751503
],
[
12.53736202763,
15.54879191569,
8.01288809409
],
[
10.03549254818,
12.55667169636,
5.67495235747
],
[
8.16296798306,
11.68784773068,
7.271082483720001
],
[
10.33047168329,
10.455299245820001,
6.7421700722199995
],
[
10.581957760769999,
12.43679193878,
8.30650195254
],
[
8.38928111065,
9.35579115053,
8.27004165724
],
[
16.5918685757,
23.87751930223,
9.50069039667
],
[
14.372172147959999,
23.125627578240003,
8.59486108338
],
[
12.552290110800001,
21.992649037699998,
10.24612086949
],
[
14.65985922401,
20.71149035362,
9.54649066602
],
[
14.78596739488,
22.85297971253,
11.1736781904
],
[
12.230201237980001,
19.944368915570003,
8.66878181851
],
[
10.52037743328,
18.9201415403,
10.28580914449
],
[
12.56577883253,
17.439070369160003,
9.679520472050001
],
[
12.92234887867,
19.642880903360002,
11.22722031926
],
[
10.346468704,
16.94007762524,
8.731960260540001
],
[
8.45785186631,
15.91355891356,
10.31298767521
],
[
10.57183989653,
14.542000922569999,
9.75951086737
],
[
10.83303108019,
16.547491792480002,
11.26931105784
],
[
8.3592503159,
13.66066192084,
8.71513243194
],
[
6.39388164613,
12.89045008911,
10.28811106444
],
[
8.67640196731,
11.510869774800002,
10.0267399606
],
[
8.80209208835,
13.60822048014,
11.212890206099999
],
[
6.34167833508,
10.764079317090001,
8.86173033625
],
[
6.40018943597,
8.193570288970001,
10.08526164503
],
[
6.79989799115,
10.32015802356,
11.514859769380001
],
[
10.92934129419,
23.20024153524,
12.792012583570001
],
[
13.179650611380001,
22.09754250264,
12.89348756509
],
[
10.74345199763,
21.06358885411,
11.755100835610001
],
[
8.955680420830001,
20.48506080709,
13.50135847676
],
[
11.12298832557,
18.81626938697,
12.73140064999
],
[
8.83447242898,
18.01240189804,
11.83811812337
],
[
6.83310913967,
17.021539132620003,
13.50325822219
],
[
8.96496218541,
15.71747237621,
12.77944992159
],
[
6.67650979006,
15.0082005678,
11.882029230830002
],
[
6.9712719626,
12.48918046178,
12.86954759761
],
[
7.22998130613,
14.565909139430001,
14.20464000153
],
[
4.848642471970001,
11.96452792513,
11.8677996613
],
[
18.27021164067,
18.1220897066,
6.02867013958
],
[
16.48063027853,
15.0624412103,
5.9665818021699994
],
[
18.67575172639,
13.668118024770001,
5.38138083318
],
[
18.7891702328,
15.832388453530001,
7.01003946962
],
[
14.36675866725,
11.91682261858,
6.0070585509
],
[
16.61250118693,
10.570511662260001,
5.447268661450001
],
[
16.81700163858,
12.75213909662,
7.05431041744
],
[
12.513728982810001,
8.86876839035,
6.139030002929999
],
[
14.7508617927,
9.50456926408,
7.18735080701
],
[
12.70620124125,
6.43842776599,
7.25421232096
],
[
18.736961629979998,
22.36913201435,
8.99797224667
],
[
16.67953203752,
19.18850836408,
9.0776610111
],
[
18.893587438439997,
17.84473745736,
8.63208868533
],
[
19.04146065932,
19.89775900541,
9.88025847523
],
[
16.61315736641,
17.24214244038,
7.547508673209999
],
[
14.96549069213,
16.20227259299,
9.17091258204
],
[
17.103487482840002,
14.77756935589,
8.4974184306
],
[
17.07530880759,
16.76904232707,
10.05818894971
],
[
14.658192316460001,
14.15063219691,
7.53133173232
],
[
12.84117841864,
13.10577750218,
9.124572552150001
],
[
14.97767763844,
11.83792232788,
8.4528617272
],
[
15.07896740801,
13.85580123136,
10.12158964608
],
[
12.61104992488,
10.85058917305,
7.66331905966
],
[
10.680950902160001,
9.98980869777,
9.23130755305
],
[
12.743947436660001,
8.56730154522,
8.86993787152
],
[
13.16789229844,
10.73500104094,
10.15468966743
],
[
10.52981795096,
7.97034226329,
7.76199998662
],
[
8.58682817652,
6.987279566850001,
9.477798199650001
],
[
10.92397014764,
5.70961874274,
8.818358989330001
],
[
10.9415811582,
7.58648255926,
10.33931952273
],
[
17.129999250540003,
23.461718474479998,
11.90064038592
],
[
16.88403248917,
21.28141927439,
10.56438908437
],
[
15.12352940318,
20.46329046531,
12.164789669010002
],
[
17.22866959396,
18.90003810607,
11.48397170789
],
[
17.50659864613,
21.08551794899,
13.044869229480001
],
[
14.78177102127,
18.30322170193,
10.52973857441
],
[
13.186291782729999,
17.25480035422,
12.039200091600001
],
[
15.21617771234,
15.89703800762,
11.547928040110001
],
[
15.338020716590002,
17.84643082376,
13.08085855725
],
[
12.85438138479,
15.15290931022,
10.592509550150002
],
[
11.11622015174,
14.39336039504,
12.17224048117
],
[
13.28860815568,
12.742661536550001,
11.70211963437
],
[
13.40051850764,
14.907947985149999,
13.02760218397
],
[
11.00124057318,
12.21652201253,
10.727179804879999
],
[
9.131721733420001,
11.22191796572,
12.48385164939
],
[
11.26462784139,
9.78616022109,
11.66363788293
],
[
11.46721796407,
11.929401155870002,
13.08376903075
],
[
8.84496071712,
9.075549594870001,
10.833168666210002
],
[
9.42282200112,
8.82909069889,
13.54668248681
],
[
15.58373876477,
22.40475091822,
13.488779939470001
],
[
13.74687014591,
21.34898988552,
15.16595881504
],
[
13.32791013147,
19.308520415910003,
13.73739258584
],
[
11.459518438720002,
18.436029253620003,
15.238831779709999
],
[
13.45655835194,
16.94652829287,
14.79307953376
],
[
11.258891562710001,
16.41361001148,
13.68956027681
],
[
9.14751766687,
15.65754837273,
15.19631240776
],
[
11.567481130260001,
14.046961130840002,
14.69544108549
],
[
9.48867807877,
13.183312516219999,
13.75463846427
],
[
7.50693138085,
12.44115764903,
15.34350828208
],
[
9.65323095869,
11.06889056086,
14.88757996242
],
[
20.96490263538,
16.46844862399,
7.7972008406599995
],
[
20.936422329240003,
14.33112917984,
6.40595746527
],
[
19.11568831711,
13.44086825389,
7.829141964380001
],
[
21.30441201504,
12.05073085843,
7.3908087799699995
],
[
21.424212396069997,
14.26165882328,
8.90417033165
],
[
18.8481205506,
11.28423914101,
6.5198786898300005
],
[
17.083950268,
10.22377901655,
8.07943210184
],
[
19.1502806176,
8.88087066834,
7.51803880608
],
[
19.340170492280002,
11.00353190959,
8.934989600129999
],
[
16.77755149323,
8.29544744501,
6.6168292079999995
],
[
14.92889810258,
7.245491484,
8.16298915014
],
[
17.37851135328,
8.06585871179,
9.080359813800001
],
[
15.441072645570001,
4.77194884936,
9.274477812710002
],
[
21.22458037282,
18.491370584280002,
9.39375960028
],
[
19.271927826360002,
17.60934894422,
11.196279340070001
],
[
21.24069910424,
16.22701161774,
10.34895054413
],
[
21.56597891437,
18.46729832255,
11.90587923822
],
[
19.23353074324,
15.48032170366,
9.44913797333
],
[
17.38612091854,
14.50464102637,
11.160279428760001
],
[
19.42444192953,
13.04082102543,
10.51401143397
],
[
19.60765888224,
15.21242055564,
11.935507858449999
],
[
17.225092357439998,
12.38854157992,
9.58640119536
],
[
15.47068009872,
11.39165148847,
11.09772012382
],
[
17.46440736392,
10.15301746811,
10.50559751967
],
[
17.66131941739,
12.130837672690001,
11.976280946300001
],
[
15.23321191997,
9.38997069296,
9.69651234552
],
[
13.53737955515,
8.30868745355,
11.24550867638
],
[
15.5522474415,
7.00071007911,
10.642320981160001
],
[
15.730982265020002,
9.051900674739999,
12.18757073886
],
[
13.31453253691,
6.13758005795,
9.72115082664
],
[
11.39875833558,
5.31789017672,
11.57520182269
],
[
13.83568192182,
6.11433860411,
12.32054762719
],
[
19.45350962214,
19.62413216225,
12.756970482629999
],
[
17.728350267979998,
18.5806215771,
14.2172926236
],
[
17.44246239373,
16.51095212063,
12.64047745785
],
[
15.500451596740001,
15.60248221411,
14.23348014803
],
[
17.83358769797,
14.14068896108,
13.69041754355
],
[
15.51956017821,
13.34871207934,
12.618548362970001
],
[
13.80394188536,
12.5608098605,
14.2777775547
],
[
15.89542930954,
11.19590891617,
13.82747967832
],
[
13.70193772684,
10.39831746646,
12.755901545090001
],
[
11.72120175699,
9.659062489230001,
14.127258448820001
],
[
13.945057515950001,
10.20996220508,
15.105309839070001
],
[
11.59788234891,
7.52294956864,
12.89445066723
],
[
15.73667091777,
17.76386862822,
15.4824489952
],
[
23.768217792879998,
14.82486190438,
9.86955851629
],
[
21.66220975182,
11.72212252497,
9.96412244619
],
[
21.51851173747,
9.6377419479,
8.34044865709
],
[
19.58257060067,
8.63733812117,
9.952200088380001
],
[
21.97917089951,
9.49357825779,
10.75368098904
],
[
17.73963232162,
5.526999760040001,
10.096167983
],
[
19.913808943819998,
6.3851396420899995,
11.17433966165
],
[
21.685128407689998,
15.99962955261,
12.90518766856
],
[
23.82659130775,
14.68820194413,
12.55421102331
],
[
21.83702866554,
13.9315899613,
11.33167985906
],
[
19.83425247364,
12.87298195634,
13.02461233392
],
[
21.8967621653,
11.51109202914,
12.477549151320002
],
[
19.82435157197,
10.70202802207,
11.22816754609
],
[
17.93559185649,
9.86193836749,
12.99381952429
],
[
20.25726069213,
10.54794755498,
13.860828412860002
],
[
17.85679740119,
7.88313918546,
11.5072713712
],
[
16.01074756138,
6.93268966753,
13.366159045029999
],
[
17.82759212256,
5.53760975889,
12.63893226101
],
[
18.27216959557,
7.78018780011,
14.05933858087
],
[
19.85293242174,
15.02892843089,
14.47178971821
],
[
16.1796396927,
9.07559192903,
14.783512013600001
],
[
6.3673222525,
22.11254996236,
11.281397460520001
],
[
6.591148248190001,
19.39351153388,
12.602699511820001
],
[
4.47127047796,
9.50430996735,
10.48800238442
],
[
12.77544934347,
24.267660337250003,
11.80498105963
],
[
11.24984263601,
20.93622124198,
14.29728831069
],
[
8.960130799400002,
18.049618916449997,
14.39475742232
],
[
4.98404828273,
13.96580125435,
13.42531045009
],
[
16.22833985201,
12.94543157941,
4.4210198300400005
],
[
18.570307917370002,
20.11234027891,
7.4005297614600005
],
[
19.369852030209998,
22.171420903610002,
11.87361002476
],
[
7.080732225049999,
8.10390124632,
12.51095080356
],
[
9.401951260239999,
6.59512236746,
12.11246993902
],
[
6.9951219699900005,
6.01674778177,
11.00415104668
],
[
15.993168301439999,
20.50086203231,
15.006030942099999
],
[
13.7608774611,
19.18565080828,
16.177999244
],
[
11.34142200763,
15.90947895889,
16.13857026573
],
[
9.84469248906,
13.43970935626,
16.256021100879998
],
[
7.48475886455,
10.22935125036,
14.063788959440002
],
[
21.31043934107,
20.76741907075,
11.08852831933
],
[
13.43677242391,
3.99866249926,
10.92407069127
],
[
19.842010208460003,
17.44549986971,
13.73998026137
],
[
17.66317153689,
16.215009883380002,
15.42432948529
],
[
16.10943907188,
13.213020513,
15.07362801208
],
[
13.88929813546,
8.026731364409999,
13.992090767710001
],
[
13.55240818195,
14.62566909804,
15.778179561650001
],
[
11.896279967440002,
11.560368991379999,
15.629718954300001
],
[
23.81779109424,
12.490021853210001,
10.933177827440002
],
[
23.55095888376,
17.06948256882,
11.2676600256
],
[
21.93848247998,
13.518620230500002,
13.87918027122
],
[
20.23002924371,
8.38032214404,
12.66841800345
],
[
15.794091914040001,
4.53647037613,
11.66075916005
],
[
18.25524122334,
11.71842886951,
14.60315790846
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4822668091858022362507685054709736091111461876155713358534438278788328935885779318367885053654173896603563371328466872106622680906201376100982702832626675
| 1 |
VASP
|
DFT-PBE
| null |
[[0.2647790066678004, -0.01113493854376283, 0.8967585028365772], [0.32886892379174426, -0.4155146248024348, 0.3173848292827457], [0.3179355598258495, -0.09989871528465376, 0.6346714423808669], [0.2891705590315598, -0.2832266800887615, 0.07957670682203682], [0.19541369772153908, 0.05290098538968066, 0.6709543521762563], [0.18575765837662456, -0.7574396162780314, 0.46663486334732696], [-0.4168798811908014, 0.06152704034819278, 0.7551585325346061], [0.8141586915673814, -0.3943246115249166, -0.07324407690763583], [-0.16025384628855746, 0.15749299448097168, -0.5495205814157438], [0.046925738974305936, -0.45323169658168644, 0.6127856882771867], [0.3569695512324484, 0.3961387827257292, -0.23983775220266101], [-1.4416958337101322, 0.20651469768841596, -0.48089780739407806], [-0.12553673901767892, 0.32034262768044236, -0.023295233486170856], [0.44945371590924604, -0.3454078093733017, 0.4408518293312436], [0.43171566727771843, 0.10974090258157908, 0.6044748507070244], [0.16214772172296582, 0.11545389635738054, -0.3724439996298556], [-0.15714589539918355, -0.2761905960352699, -0.23609885231572558], [0.8196336010841193, 0.5175046763324698, 0.020514841285832554], [0.043347790217147825, -0.32032462995027555, -0.46002352572577165], [0.3938016489083559, -0.3697685084853466, 0.4387646068527577], [-0.48272072034954316, -0.08865476191816636, 0.10891969186511148], [-0.1432156522500871, -0.18069566821199903, -0.20323396858944084], [-0.010514788184301392, -0.11172116712078801, -0.016457124464513976], [0.8594944596366668, -0.16265782881797888, 0.011479980742103315], [-0.5588598607097228, 0.33905975283304346, 0.5483568996052454], [0.04508585673039796, -0.24075100845341021, -0.36694954972036514], [-0.13047480195458455, -0.19293772427145048, -0.671679403591547], [0.24163906788192588, 0.18883372757256014, -0.09788194106424931], [-0.18821974786344162, -0.07739178237978837, 0.7358505676116723], [0.201370946406747, 0.12207397573358829, 0.9423745212756027], [0.1802678364548913, 0.2243669033512872, 0.10250478661280515], [-0.060383927372170576, 0.25462263042424915, 0.20237779085436347], [-0.06931800062696578, -0.23195680327305407, 0.2120909087149498], [-0.5366316355120118, -0.33701881023212926, -0.36392284572717276], [-0.1818927743785216, -0.14887465283538817, 0.023476753450424496], [-0.026000035219808638, 0.04110578725922754, 0.650746500744983], [-0.6275988486461798, -0.4441346153136664, -0.6482874965833374], [0.3055238108819683, 0.12609878241974473, -0.6847627249810805], [0.30670703308521935, 0.3361857724358378, -0.17254783865506165], [0.16419483497422285, -0.08363288098076968, 0.14916878716839974], [0.5236326463438312, 0.3012125831757289, -0.42610191812826526], [-0.14967066672962226, 0.17948879184910022, 0.16995102330242462], [-0.5004644254105517, -0.4365858530608521, 0.27376604467137217], [-0.2547568420692072, 0.6597217116687308, -0.14367176615459976], [0.15977099289922556, -0.05684917316741275, 0.14916415918064257], [-0.10796684060799534, -0.8484726496825238, 0.2850588490197408], [-0.27813897888104056, -0.3364166576028346, -0.32917591364630355], [0.13627881282294382, 0.006121799361018587, 0.4223275370018582], [-0.04802720006051357, -0.9063096411256625, 0.15581612025028865], [-0.0505808208607503, -0.6395164313417672, 0.3103857691313115], [0.17935612286672784, 0.30722691037660865, -0.1707346958959729], [-0.2365616510914431, -0.10353579944093133, 0.0718022016108449], [0.31226781748589594, 0.1333318130633472, -0.5255656025637446], [0.2916537315737151, 0.1751138007559842, -0.012194233519293976], [0.35278687874168607, 0.21501682541920816, -0.22608902901781816], [0.26775274591221626, 0.5992704213636503, -0.5118626450356116], [-0.4771974740717858, 0.6308934617084265, -0.20540963705617496], [0.434511486103914, -0.18743298994472188, -0.18132507454697483], [0.4837116239504405, 0.06983170726801219, -0.1709748370384841], [0.13835112289643436, 0.031239945802654448, -0.7015705480734159], [-0.23021976520152773, 0.8169905058539105, -0.4151788385796087], [-0.1680278372788875, 0.4533905908280162, 0.1380996688949612], [0.47434663361336604, -0.15772182276452087, 0.16600489240814015], [-0.3434049191161687, -0.5784516755484299, -0.6274306984243357], [-0.26099177001984564, -0.07379017946298247, 0.7025187713427749], [0.17075063674269209, -0.13856812410015965, 0.3777497304830256], [0.8078013790516089, 0.4202907081678393, -0.38577568969569076], [-0.24029592299062133, 0.541420574398964, -0.2139487886890246], [-0.09954595977338465, -0.24198565274285208, 0.915987277746777], [-0.2694357907932422, -0.690935432207428, -0.07878686357814564], [0.08874115102296695, -0.1671701168812244, -0.07730693593757348], [-0.03759622987670323, -0.4709378635197758, -0.6683745061120622], [-0.46564550240901537, -0.5117736848265014, 0.20602361676529352], [-0.4501366012138603, 0.3825756932720353, -0.10066284748544953], [0.306580020532328, -0.20235670779902523, -0.26610363960807626], [-0.02191712157625655, -0.264685932691795, -0.02610493627563793], [0.17940188852343772, -0.04689282883914381, -0.37791068161280295], [0.27374187629086244, -0.038926005025598155, -0.04169508436697447], [0.09886204602704658, 0.1404851394733539, 0.25639103596835183], [-0.34787864061477114, -0.5420947179489257, -0.0026641782855470223], [-0.031811759401096505, -0.20890685313801344, 0.16111208090708246], [-0.040804968055011166, 0.2696090832237053, -0.04877384875200445], [-0.4446364948748889, 0.0052609936381840545, 0.5307345506676471], [-0.2163548281018936, -0.12719612973905708, -0.6894585898920274], [0.3651369211821383, -0.18841875133700015, -0.008020817004046025], [-0.22436998867645863, 0.2887180446730805, 0.794248574015153], [-0.018251241051712115, -0.3338856625205219, -0.5116394731815433], [-0.20240864410607798, 0.05770586512335203, 0.7277042807173207], [-0.26169162461290285, 0.44816147888327046, -0.24010668971343907], [-0.06665073701624731, 0.7544653628127537, 0.48656246440886014], [-0.48637477379426364, -0.5645384016877765, 0.4727726035550647], [-0.02501993025701137, 0.21281390324679292, 0.146547803435253], [0.24713660311658775, -0.24845866495255406, -0.5506888912139996], [0.18964465387178958, 0.5049026656696824, 0.44606191510409876], [-0.16290414061083297, -0.5618238297577623, -0.2519939333781738], [-0.9630035195927789, -0.3062298361253684, -0.8722682200673315], [-0.8683416295657995, -0.11408812574815203, 0.20784293017472516], [0.3881925277466599, 0.4677064996235439, 0.2539659703835922], [-0.04526274870689442, -0.062239750462797706, 0.12577379483501866], [0.033130735911891356, 0.015357206040892073, -0.19155189904860756], [-0.16657413490227269, -0.4662296573081432, 0.4727854590766124], [0.14082195413790385, -0.2945529087931542, -0.20222198193320526], [0.28322256632186626, 0.36724471249510054, -0.06374796025077482], [0.06459385356861401, 0.3091588381547982, 0.1677198189826044], [0.47143357243065537, -0.15981573011421157, -0.564344540422837], [-0.29766805877459485, -0.011116940813596038, 0.04011899742522547], [0.07500014115105276, -0.02388915858167497, 0.03605819527873544], [0.6379994797991376, 0.3195728390501656, -0.42190176212819813], [0.06367596933010765, 0.26210094441898185, 0.3702379921322689], [0.15291385770567806, 0.12689376787225498, 0.13892087961142877], [0.15277398963123898, -0.541375837183978, -0.1764677442853888], [0.4244785228672207, 0.468496857088297, -0.08406996871339174], [-0.16159801962158582, -0.7274317436605093, -0.17431675842002628], [-0.28938961711873273, 0.2898138493298071, 0.6181155875108665], [-0.021296971216795114, -0.4034366051979321, 0.01873717976621548], [0.9271145029776113, 0.04416077339982489, 0.25715979615690476], [-0.6046414582662828, -0.01982321422656586, 0.827869362408443], [0.2053520443196412, -0.35765192231620074, 0.5501078216400431], [0.20114108968147396, 0.6829855776823254, -0.23449499744743355], [0.5433694714655964, -0.12282576663369825, -0.30300361443775564], [-0.12912805751724665, -0.9843632257547268, 0.5899213718732951], [0.07690892899045644, 0.22735966876759361, -0.338590783406983], [0.04437674616182638, 0.02709583987653527, 0.32435097929901774], [-0.11960468715470451, -0.19334293031063424, -0.1454160033181928], [0.2917786872431588, -0.4709219226730566, -1.0894231758303545], [-0.05117885972314968, -0.08257718555127189, 0.09239674713027322], [0.30210269948769225, -0.06959413722981056, 0.4175128870718105], [0.40889094588019365, 0.2352401034763387, -9.513085945303979E-5], [0.29715280947096273, -0.1022188798135841, -0.5242008603962399], [-0.5118194504832113, 0.4223599329161584, 0.3845729270996872], [-0.24963777338890983, 0.40905961032289967, -0.4066078052533207], [0.03599803143789217, 0.16003375975966072, -0.3683065785749412], [-0.13867302515598895, -0.06653709420576556, -0.1653230355452497], [0.05536513175994534, 0.15377106388247924, -0.018840023938597145], [-0.1090631594855839, 0.06724517633261333, -0.012426147128014629], [0.08859614073990882, -0.045783140219145646, -0.004966859305172493], [0.1777219289675832, -0.6887978160844751, -0.7962303812169477], [-0.9830483630108272, 1.3584702156519939, -0.1532660989960853], [0.49184145577721106, -0.04262993789392381, -0.27712493534135735], [-0.023452070849052896, -0.37801661111035606, 0.31941600168728357], [-0.007490141074556636, 0.11167283035976863, 0.40125065231395984], [-0.40469181832185036, 0.07100670193747272, 0.29763566286029464], [0.3898308354126998, -0.32596254748023845, 0.3486108911221286], [-0.6419234991963599, -0.013489041649579134, 0.5237015519393269], [-0.03133507666210749, -0.6851735874497452, -0.35508287489010676], [0.025334119203637356, 0.03416997627380808, -0.06234773684379846], [-0.3122220518291861, 0.746100532052091, -0.7239643523886615], [-0.021724802973902835, 0.3833259415095595, -0.06615502810536769], [0.41302579583079857, 0.13917387627548766, -0.726373477126702], [0.12213516801615537, 0.062075714007848955, 0.20651264080496834], [0.23282892185485057, -0.04367174936015007, 0.16756092473627474], [-0.4424855090095264, -0.9331411714791769, -0.1392859764233837], [-0.20495300893080037, 0.6797747826205698, -0.010740016921817239], [-0.370422597421694, 0.13133972144431436, 0.35660959662911257], [0.1583589424124253, -0.1045400727842383, -0.4003517942473441], [1.2053774090863716, 0.4824965200537511, 0.24075100845341021], [-0.1234711138153932, -0.554354771738544, -0.05551014204300348], [-0.5248878594677494, -0.28290683471265454, 0.08781606769239389], [-0.2823185660466314, -0.19382475525824233, -0.3083278572419544], [0.6440523735646605, 0.5619235886049726, -0.4551996198202096], [-0.19208874562843983, -0.2205246450711082, 0.20291977964281485], [-0.12388300472578177, 0.43482361816709236, -0.8916384057145561], [-0.6910886700242767, 0.27730285575957764, 0.1787220885439949], [0.4956986264623854, -0.5891875787033519, 0.2620299819400385], [0.04555482615645835, 0.10324012244533404, 0.5971338336824212], [-0.24319972819781766, -0.21664484866800993, -0.45139387122122615], [-0.7388407619236692, 0.21628386562295027, -0.029311103349636332], [0.4778998997691526, -0.1463611412623803, -0.24235692020514987], [0.06849884679394581, 0.33400290487703693, -0.09278498388101401], [-0.4772926049312388, 0.18239105439371078, -0.10824092032739248], [0.573762495508688, 0.48767575257489176, -0.5270696985848264], [-0.4038058157767823, -0.04957706173830525, 0.12605198832131106], [0.08611913884809642, 0.39907652650981146, -0.4961727380970648], [-0.6005636868313496, 0.36759078313516486, -0.21712667361561802], [0.04407284163243856, 0.0829787920444223, 0.06598687788352366], [0.2037430472427301, -0.41623556245083027, -0.0568147203696649], [-0.512758417777056, 0.26872873710811823, -0.3480966702602203], [0.06981679486301685, 0.910232632081161, -0.1869449943467709], [-0.3339879924720416, 0.17738511430303328, -0.01626274897871263], [-0.04031902934050781, -0.08799295966889036, -0.6215294998130758], [-0.34529159545851035, 0.38973261922807534, -0.8846254615998504], [-0.13227406075040177, -0.40603599165487864, 0.15156608482661635], [0.229449976571251, 0.1189367142550856, 0.5743785321012541], [0.2023489944860966, -0.1584766989898023, -0.24873480155539884], [-0.01411896220541683, 0.3029897304744841, 0.17456872664236137], [-0.7025264846557036, 0.09676608179390826, 0.6465607429290493], [-0.036384725526047226, 0.4495195361795703, -0.7574272749773456], [-0.7736735688884772, 0.4918028892125679, 0.1807918275131759], [0.8262716781904939, -0.2163656267399937, -0.12214185288736018], [-0.5023439026608266, -0.18508968547700566, 0.41717864351157014], [-0.42633948816646694, 0.6125815425950091, 0.42365679792989114], [-0.6537325812900846, 0.38356299732689925, 0.007600184339005016], [0.39409166947447216, 0.05045277986613513, 0.14184268254879184], [-0.2045051225600782, 0.08694806287749264, -0.5037317847671172], [-0.4003739057444062, -0.12703774971358933, -0.09645086440555846], [-0.02541279499550933, -0.20144962219861898, -0.21780904469937037], [0.3313027311311564, -0.05318277842200642, -0.6999234986527235], [-0.08002510741362089, -0.04201390130135764, 1.4335680587668092], [0.30026178880206045, 0.23486266536369801, 0.2071980972138921], [-0.29019900075537647, -0.24852705632718786, -0.041483739592730155], [0.07307489824406799, -0.9270183436764343, 0.22242469115585944], [0.02941600440546563, -0.23293793667757512, -0.133102984779798], [0.40660060616125404, 0.46486594358236233, -0.31485897640905197], [-0.23184778845032947, -0.47495187156783214, -0.11371274451895895], [0.37871955102858473, 0.21290492033935068, 0.04149196712652069], [0.050431182589934974, -0.5734765887094669, -0.2813580014765867], [0.2236937882430492, -0.5426716737559869, -0.20636608785932442], [0.29072864824314204, -0.04615286501885773, -0.2775296271596792], [0.10065513417252091, 0.8320767175005769, -0.00741506482871802], [0.2829279177679928, -0.0028667813051389017, -0.5553297344927222], [0.42484156279572793, 0.06760307405250152, -0.12715190674493299], [0.3466038870981004, 0.10416983376366429, -0.06656177680713717], [-0.07656182990866833, -0.05798405860964443, 0.20600201948909336], [0.018864192319106837, 0.01923391711881892, 0.7274096321634472], [-0.030347772607243508, 0.5126555736046743, 0.4777708303328136], [-0.388836846486631, -0.12405578293538297, -0.3507155971099194], [0.2867979439747148, -0.09595412705295502, 0.39818075376836715], [-0.3845425880688346, 0.30392098445540006, 0.06320391457887582], [-0.09418572150885228, -0.3148877727773189, 0.12311681564153838], [0.31865186948648777, -0.8271016306616139, -0.029941023905474026], [0.13246072292327452, -0.36953453799317826, 0.10957892301007793], [0.2012660453509177, 0.7964396691077443, 0.4946578434378829], [-0.49867750791542026, -0.32523492496063816, 0.12202615319343081], [-0.609648426798684, 0.07552104688416587, -0.004257234515739007], [-0.3131209098958019, -0.42116951162084065, -0.2229090872077771], [-0.1303349338801455, 0.03809399567103049, -0.06567577426206914], [0.2203256415975497, -0.37025958940846904, 0.12132886970468312], [0.37046064976547516, -0.08520074038872816, -0.5859623854574628], [-0.37525473086104644, 0.4991978994276715, 0.719025775230894], [-0.2622968625673689, 0.008230104894842712, -0.10864304104140479], [1.0764432128340646, -0.04999100953214145, -0.026011862299632527], [0.22800090218239333, 0.5039457006456711, 0.3499787186148048], [-0.12007674190593635, 0.1041019566098924, 0.11907915343383421], [-0.4627437540852667, -0.35281567510995293, -0.0018151996425363806], [0.36663278966942964, 0.5393384941290971, 0.2153407845622104], [0.0833130356046627, 0.25942082528671573, -0.5270974665113695], [0.45201093625551614, 0.3043390460161315, 0.3145499296710451], [-0.2633890676780622, 0.2347197119640875, 0.15180005531878463]]
| null |
[]
| null | null | null | -702.221406 | null | 1.68384 | 0.608975 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:05:35 |
10170349152972630742628385488113547188089070101323996132588737681628460024373753007582682257932104695988337885495792526946978516347550115580340139370617404
|
PO_1017034915297263074262838
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
3394349884843735344279921158682354481362157479916950100195442062611279498198402010113848882085790269648182779371947499363597817136883517695966118564985864
|
CO_3394349884843735344279921
|
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
|
Cu196Zn71
|
Cu196Zn71
|
A196B71
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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
] |
[
"Cu",
"Zn"
] |
[
0.7340823970037453,
0.26591760299625467
] | 2 | 267 |
[
[
28.435236134910003,
0,
0
],
[
0,
29.4795510691,
0
],
[
0,
0,
20.81834706523
]
] |
[
[
22.21796202076,
7.749008691269999,
11.13043913773
],
[
23.88809225869,
11.6079208366,
9.462891283560001
],
[
23.519250597920003,
14.105652151910002,
8.14348897769
],
[
23.7990476449,
13.86721028748,
10.629901196970001
],
[
17.306098772600002,
6.97037765347,
7.13811088716
],
[
16.96521882451,
9.321267643050001,
6.26832911111
],
[
14.87590102603,
7.75958164773,
6.39913108197
],
[
19.461637780860002,
8.449141612890001,
7.055458731530001
],
[
19.78724038896,
8.466371616009999,
9.64691787708
],
[
19.454631477379998,
10.63227190993,
8.614948642300002
],
[
17.43690074346,
8.97854086723,
8.774469048950001
],
[
21.847490494829998,
10.05308239166,
9.73951856031
],
[
21.739649514,
12.083481622959999,
11.015020342260001
],
[
24.43656834388,
11.67224759272,
11.90739797621
],
[
24.2764711343,
13.9040198396,
13.08101201858
],
[
15.71547737892,
4.98270946492,
10.066269482500001
],
[
15.60911809369,
7.37206003886,
8.97089955135
],
[
13.343198055,
5.87663229571,
9.047900096620001
],
[
18.169821472,
6.54584011345,
12.78194763703
],
[
17.84020770224,
8.8980583373,
11.456131705919999
],
[
15.83331980505,
7.33403867141,
11.457131850449999
],
[
20.40903923927,
10.60216173863,
13.91668833698
],
[
18.13323946599,
8.81911042067,
14.15405068033
],
[
13.90808921073,
5.59263887512,
11.79095786913
],
[
16.1224885767,
5.00478143759,
12.67911796239
],
[
20.81100738024,
17.07086901256,
5.91236761852
],
[
16.62133844283,
11.68741909731,
5.09950941236
],
[
16.2350974423,
14.09305773931,
3.99866249926
],
[
14.3443480213,
12.34593753965,
4.14974782453
],
[
18.84007176843,
13.34963813909,
5.07963881601
],
[
19.30756789731,
12.98736885666,
7.74960136951
],
[
18.751947922619998,
15.587882220680001,
6.39360118232
],
[
21.12749226863,
14.8320375445,
7.315279346760001
],
[
21.3564195306,
14.556817878570001,
10.02941759622
],
[
23.49518891973,
16.19766875309,
9.64600240087
],
[
23.894669928800003,
18.775898473639998,
10.788500835639999
],
[
21.60202115984,
16.89038261317,
11.196872018310001
],
[
14.54440867792,
9.99039079247,
5.24139764137
],
[
14.61857812624,
12.09962152146,
6.63107994461
],
[
12.7138478489,
10.47711192176,
6.97621976755
],
[
17.026227640840002,
11.39077834642,
7.7335514311
],
[
17.50338124997,
11.211128046690002,
10.373308561440002
],
[
15.12240754794,
11.89132157895,
9.58379235275
],
[
19.46872875266,
12.762749095470001,
10.117208060520001
],
[
19.89942062119,
12.74726008468,
12.73366023578
],
[
19.64907227426,
15.25803032127,
11.566877868479999
],
[
17.76847775989,
13.45690231699,
11.819411716420001
],
[
22.12248261465,
14.42638103984,
12.403511997250002
],
[
21.9877276916,
16.61797816888,
13.93284940256
],
[
20.11761088183,
15.09625032883,
14.18770104576
],
[
10.616301348070001,
8.762578441759999,
7.088997969789999
],
[
12.91957069942,
8.06447226805,
8.074087414140001
],
[
13.0106103105,
10.43532810584,
9.73783048568
],
[
11.02095241643,
8.71011054221,
9.76433166984
],
[
15.480300536580001,
9.66753990477,
10.5354907284
],
[
15.47843254177,
11.763250161410001,
12.084688146520001
],
[
13.59065180374,
10.17305210933,
12.17037777813
],
[
17.78233161375,
11.14317113635,
12.87596122285
],
[
18.2474517379,
11.11042037182,
15.32697150083
],
[
18.3272516295,
13.441751979480001,
14.60017864195
],
[
16.04003750833,
11.837239689550001,
14.71916938217
],
[
9.501838710760001,
4.83506908192,
10.98537055495
],
[
9.034628337460001,
7.09624240292,
10.00792242648
],
[
11.582742594940001,
6.43555962665,
10.88759981243
],
[
11.998421711979999,
6.071221262150001,
13.395057400999999
],
[
11.41340066317,
8.51356891264,
12.28272205523
],
[
13.738472106920002,
7.9108786438,
13.27172740938
],
[
14.0095377334,
10.05227804262,
14.50994867168
],
[
11.55754847797,
8.19118899247,
14.65674237148
],
[
18.41299947058,
17.88853214588,
5.1112306829100005
],
[
20.87855153252,
19.2898775102,
7.56973939898
],
[
18.54128255892,
19.90352174294,
6.4445291768
],
[
21.2510074722,
21.303078489,
9.04588922402
],
[
14.37931074569,
14.51164203808,
5.75559893227
],
[
14.04876033264,
16.81424991818,
4.543677766869999
],
[
16.81221258673,
15.85217967333,
8.19476093722
],
[
16.37117001608,
18.41248087712,
6.7385875439300005
],
[
14.41039989444,
16.8381475515,
7.3390023516700005
],
[
18.81351766657,
17.72146038344,
7.749760122610001
],
[
19.19946232798,
17.55863262054,
10.309749111970001
],
[
19.11850883052,
19.788902004740002,
9.133690271859999
],
[
16.886360867969998,
18.05110061205,
9.52141825976
],
[
21.419709099800002,
19.100141096850002,
10.25307954704
],
[
19.53109755388,
19.530097409350002,
11.92317803435
],
[
10.12838957053,
11.04679212934,
6.01763150736
],
[
9.845211082519999,
13.56895025497,
4.93439031305
],
[
12.424731994950001,
15.00575047829,
7.246401668440001
],
[
10.470100326510002,
13.31099763455,
7.36229143144
],
[
14.764249970800002,
14.12246939697,
8.30436936923
],
[
14.88668036152,
16.48930878133,
9.719092328110001
],
[
12.86391186256,
14.832529679110001,
10.00907074057
],
[
17.22851084086,
15.92577761049,
10.790310620980001
],
[
17.45035771457,
17.87856774297,
12.0236422878
],
[
15.395018371259999,
16.31981868,
12.389361804270001
],
[
19.81919738799,
17.301600768100002,
12.88114186568
],
[
20.15140941682,
19.32500957123,
14.17356143632
],
[
18.04071815931,
17.825279619070002,
14.69843093554
],
[
8.57375750462,
9.336952449330001,
8.71852974828
],
[
8.212091483970001,
11.759069663110001,
7.85472238056
],
[
6.3006988682,
10.17470843334,
8.103678991979999
],
[
11.12987821011,
10.73511745988,
11.39313847584
],
[
10.77810779936,
13.20177020998,
10.190610202190001
],
[
8.68836136751,
11.485590989510001,
10.27336819322
],
[
13.325200745230001,
12.42541992505,
11.2794606727
],
[
13.50371860618,
12.32839003033,
13.72538026794
],
[
13.40590023773,
14.81562247396,
12.88272939668
],
[
11.40980755134,
13.13552783312,
12.67568889543
],
[
15.95535860479,
14.00607162405,
13.53939042775
],
[
16.14124790135,
14.01659166281,
16.16104970469
],
[
15.82236054938,
16.27527256014,
15.057630991369999
],
[
13.97317798173,
14.68561956037,
15.280959560680001
],
[
6.60669017668,
7.78888217822,
9.10097125795
],
[
6.78788038148,
9.919417573230001,
10.66188994662
],
[
9.117841420709999,
9.22795257087,
11.36678016947
],
[
9.07688841268,
8.896618975860001,
13.8894674721
],
[
8.9675921951,
11.373008582759999,
12.824329422960002
],
[
11.52953913936,
10.52565861974,
13.802132100020001
],
[
11.59175977102,
12.65762808442,
15.38651978864
],
[
16.21105163942,
20.7990903142,
5.76192788919
],
[
18.77849144094,
21.90182109742,
8.019830896330001
],
[
12.15969898627,
17.289948290559998,
6.20067912343
],
[
12.01666244317,
19.71201258664,
5.0834806410299995
],
[
9.81149192408,
17.98390042482,
5.21710841707
],
[
14.224367720090001,
19.04159824534,
5.80781811863
],
[
14.5124675542,
21.21499168558,
7.34836878457
],
[
12.27519186652,
19.49988140265,
7.81174791639
],
[
16.89651048283,
20.47542978569,
8.40218244591
],
[
17.16045867866,
20.09635913351,
10.927161084949999
],
[
16.970367716720002,
22.530197617840003,
9.840459073060002
],
[
14.90347114773,
21.1382398535,
10.034159022139999
],
[
19.188439571070003,
21.77942245732,
10.40974768966
],
[
19.5597577802,
21.52957153677,
13.494087584779999
],
[
17.347480414,
22.298291089360003,
12.45151893469
],
[
8.03742073981,
14.09471935509,
6.74196898496
],
[
7.657519279740001,
16.41693853481,
5.52281926174
],
[
10.074551102550002,
15.718207932239999,
6.60839941839
],
[
10.39638067864,
15.42287954031,
9.05758932749
],
[
10.335562366029999,
17.6810206771,
8.074060955290001
],
[
8.12805817637,
16.38512970534,
8.07683913454
],
[
12.60548827461,
17.15248927304,
8.966089332420001
],
[
13.03803755441,
17.16642250345,
11.47090103599
],
[
12.78284194616,
19.41608093293,
10.18935076093
],
[
10.64089749503,
17.73180050202,
10.59867975397
],
[
15.18421012977,
18.584029476980003,
11.374749575090002
],
[
15.60064067815,
18.49981095743,
13.83583009138
],
[
15.30319028645,
20.79740753134,
12.62130008337
],
[
17.4505111759,
19.97242058834,
13.349230672800001
],
[
6.48664108246,
12.35365823208,
9.49099058226
],
[
6.1871904017,
14.70279135402,
8.42703259783
],
[
8.42964144044,
13.810821186360002,
9.32676050031
],
[
9.03625820262,
13.647538331240002,
11.93038013332
],
[
8.59289254494,
15.99678258035,
10.67394989045
],
[
6.5154388948,
14.60658168365,
11.00532052785
],
[
11.46632894671,
15.2980308107,
14.20631749262
],
[
11.312179686610001,
17.517499692330002,
13.1412111941
],
[
13.548359977899999,
17.01695116803,
14.060968446030001
],
[
13.624217500850001,
19.38607130526,
15.35129776752
],
[
11.48681868015,
17.53965104155,
15.80828973295
],
[
4.37802949056,
10.66975880861,
9.48547126615
],
[
4.708299439799999,
10.4696611096,
11.96533756594
],
[
4.4992904001100005,
13.11726064308,
11.27361855862
],
[
6.98169145773,
12.19376740153,
11.77614091313
],
[
7.4049219305600005,
12.00601011016,
14.57874168168
],
[
7.23243139564,
14.28165113034,
13.384590279940001
],
[
9.47945981543,
13.28240090947,
14.28481031703
],
[
7.438731049089999,
14.133661490520002,
15.89452970864
],
[
12.03293992769,
21.9237501923,
6.6358107869900005
],
[
12.529392622009999,
21.675597929920002,
9.2049280796
],
[
12.05267822979,
23.97191918726,
8.1577397143
],
[
10.1559120663,
22.383557379370004,
8.18363234491
],
[
14.469260252149999,
23.35726951822,
8.83762103213
],
[
15.112480187420001,
23.400688491070003,
11.452131127800001
],
[
12.764701758600001,
24.11190767084,
10.51360925945
],
[
5.81349089607,
16.90373904065,
7.123029342660001
],
[
7.86968221435,
18.68491178026,
7.0256396075800005
],
[
8.37494041395,
18.47246838184,
9.509109602739999
],
[
7.94985252985,
20.6944720213,
8.39540898031
],
[
5.97423899336,
19.13247910332,
8.54574816601
],
[
10.26949990935,
20.180059059599998,
9.51959789088
],
[
10.874058173,
20.04307100961,
11.982747489240001
],
[
8.53929749838,
20.678649629,
11.22886076796
],
[
12.91532140811,
21.58478057318,
11.64340215445
],
[
10.778769270609999,
22.19627105553,
13.36625958866
],
[
15.4746700933,
23.00392745178,
13.93326745239
],
[
3.99866249926,
15.15819049668,
10.155160634960001
],
[
6.2524908435,
16.8881018603,
9.80678224878
],
[
6.7403391198,
16.68922126839,
12.47523135606
],
[
6.34837242413,
18.928708915930002,
11.24739783827
],
[
8.78177169155,
18.34201037603,
12.18388766694
],
[
7.09497766989,
18.85011025612,
13.7600307779
],
[
11.27318992525,
19.86433089432,
14.685741271080001
],
[
4.87232843449,
15.13549938692,
12.61136213931
],
[
6.1810625320399994,
21.26839093665,
10.122431037510001
],
[
8.20425966437,
22.81062967722,
9.60100118879
],
[
8.67682001714,
22.96029151636,
12.52645039789
],
[
10.75948076896,
24.445188637210002,
12.0595204884
],
[
20.309209998220002,
6.29117897397,
10.925679389350002
],
[
18.08866159551,
4.3463423718000005,
11.14196990456
],
[
19.05368993979,
10.984820210870001,
6.18742853135
],
[
21.56828083432,
12.43432068219,
8.71066088629
],
[
22.26132807591,
9.85706993909,
12.38877970957
],
[
19.861722051710004,
10.47090996732,
11.241370512240001
],
[
22.52720776779,
12.09280042993,
13.665191675960001
],
[
17.784501239449998,
6.6041818777,
9.94888214859
],
[
20.105471561450003,
8.14235124714,
12.703052638099999
],
[
11.61677925958,
3.99866249926,
11.890078013
],
[
16.30855250167,
6.78716070076,
14.73782816319
],
[
14.17626023902,
5.326071253139999,
14.45156986504
],
[
16.74018101349,
13.804777985020001,
6.58946017356
],
[
21.09457216746,
17.043589938209998,
8.70642747029
],
[
19.1832483447,
15.20272074123,
8.90686913435
],
[
23.80943009764,
16.559800449500003,
12.3661785599
],
[
12.475321316150001,
8.27225890887,
5.26412050175
],
[
14.994918225100001,
9.78174159314,
7.97441163442
],
[
17.18800234151,
13.47671999564,
9.25212008446
],
[
22.43190828186,
14.39337097858,
14.983689089159999
],
[
11.069488530870002,
6.33749254501,
8.3522122618
],
[
13.465152186420001,
7.89726821136,
10.65741840097
],
[
15.9655875962,
9.37367204136,
12.99944996757
],
[
20.59581226142,
12.66478784923,
15.41115826976
],
[
9.61711992021,
6.808052608720001,
12.48670920519
],
[
14.0710281008,
7.6064113650800005,
15.842421649450001
],
[
16.26810750356,
9.30887960948,
15.790911560269999
],
[
16.10889931134,
18.47979219152,
4.1834616912
],
[
11.88416181414,
15.161217389119999,
4.73389043952
],
[
16.437491769490002,
16.16318757977,
5.48896780905
],
[
22.349811762079998,
18.79881183774,
12.786577935779999
],
[
21.303560040070003,
21.367087738920002,
11.71151252612
],
[
12.27638251477,
12.63138090522,
5.64811250003
],
[
12.8408503289,
12.73554939767,
8.497878814589999
],
[
15.39410818682,
14.17719159054,
10.8747990208
],
[
17.77319801873,
15.710571908130001,
13.195081412699999
],
[
20.21555096099,
17.232109244460002,
15.55578234386
],
[
8.13423896373,
9.62847076686,
6.32005087109
],
[
10.747632495929999,
10.974279005029999,
8.76823005212
],
[
18.19242791344,
15.51194002941,
15.7882074658
],
[
7.183577775,
7.71187104941,
11.830180468370001
],
[
6.86337806407,
10.0479599583,
13.25967804909
],
[
12.04063945304,
10.16174888861,
16.18603215086
],
[
9.58633769412,
10.97843833625,
15.54182794637
],
[
13.86526820789,
12.24801862757,
16.1466719656
],
[
16.49717764332,
22.88983159881,
7.30029834589
],
[
14.70798787216,
18.98128794265,
8.66944858153
],
[
19.50317817536,
23.48017087647,
12.0613196902
],
[
13.15910796024,
19.32768191508,
12.85809091556
],
[
18.353869232599997,
20.31777737385,
15.711058750969999
],
[
17.654360739839998,
22.58164949755,
14.77056834418
],
[
15.85721743837,
20.752930204490003,
15.18743810947
],
[
11.01796785815,
15.47695084617,
11.62620919372
],
[
9.08868905978,
15.89412753412,
13.25520121167
],
[
13.832078226450001,
16.92268886902,
16.60735758649
],
[
16.055272514160002,
18.363521421079998,
16.37403815542
],
[
5.0613875012800005,
12.38511251296,
13.63537784378
],
[
9.76153761528,
13.666821541120001,
16.67908752884
],
[
9.29221053398,
16.24588736133,
16.296302054119998
],
[
11.91622994034,
15.01239164964,
16.819679274200002
],
[
10.00308045693,
20.186261014040003,
6.85722902733
],
[
14.84808748291,
25.480888569839998,
10.3111196804
],
[
17.32866817165,
24.609259966059998,
11.40942125213
],
[
10.60152143446,
22.28278091149,
10.65340194754
],
[
13.29035973155,
21.57890141671,
14.358778678090001
],
[
13.20296085823,
23.829898663999998,
13.06651786055
],
[
4.3655514969,
17.47373146266,
11.341797723300001
],
[
9.32982972691,
18.41404194927,
15.15388828767
],
[
8.836261047239999,
20.81252082646,
13.855859440829999
],
[
7.00591188902,
16.416340564800002,
14.81578122706
],
[
6.594688442320001,
21.127920902,
12.551660390170001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12930407631331227395665701854179555529634919959405065680430452729669125468399288457500112625162013925280338602554521007655716939784958893592479667453700976
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.6036068458921232, 0.5210224612487846, -0.17362101759386434], [-0.5935384014159583, 0.4606195077047234, 0.24389906857001295], [-0.6558727685173471, -0.06828493091539195, 0.687833651968397], [0.029641747363843382, -0.1528176984045012, -0.07186596499772152], [-0.14672983762036856, 0.657779499473303, 0.34761895907950746], [-0.038761968570649404, -0.010133236304765416, -0.03513773993591954], [0.11653376016738802, 0.25532094235472064, 0.3208295948366695], [-0.8667814834707697, 0.6160797871185715, 0.5528727872145242], [0.1659699253895304, -0.3890538476903563, 0.1266531125088819], [0.141757836106577, 0.036765763184721294, 0.004774026481956873], [0.3178358009786393, 0.2294880289150322, 0.10018205097956524], [0.03690511703829845, -0.4386936443738144, -0.16343584498204616], [0.7589236576854989, 0.5999404511467169, 1.190580189564098], [-0.9180842704216392, 0.3050928937996891, -0.08195703519181045], [0.13685679707172876, -0.061935845933409894, 0.07708119297919573], [-0.020238190462125875, 0.6843004404262248, 0.41610289346845797], [-0.9299653434360311, -0.312575835782179, -0.34967481408541695], [0.818794392637485, -0.0017781757404789814, 0.6283444688959469], [-0.3845497871609013, 0.21287509552936001, -0.13666396424851313], [0.2538137610084673, -0.29873660972564037, -0.21354409687070272], [-0.1388679148626522, -0.3557678170781686, 0.4989017082112123], [-0.49286989750102767, -0.2954949614121703, -0.08632791251803121], [0.18022001391473383, 0.013501897171126842, -0.17590570088332302], [-0.28621893128420606, -0.1026878492396445, -0.13400081440468994], [0.0828990878108265, 0.4822424949479684, 0.014015089591311347], [-0.7239535537505614, 0.03634101675278501, 0.9705162863852594], [0.14432379820749952, -0.011975175432121031, 0.16216777633658025], [-0.001976150772313686, -0.34897753059666925, 0.845671688647709], [0.26996492406014583, 0.14357406419083718, 0.5500234894186902], [-0.6584243324341361, -0.08521976656061876, 0.7093034013947933], [-0.25155273187865645, 0.2575629453126409, -1.1973200824011303], [0.2699628671766982, -0.26416091319178664, -0.15569990633549735], [-0.018091832584520535, -0.0018049152252982144, 0.12218504743976047], [0.7653935845700294, 0.22607565927540857, -0.5911436748620511], [-0.45063796655422095, -0.10771487238566027, 0.3260129411247054], [-0.8395313773356617, -0.7481784985550625, 0.15481801755732458], [-0.011925810229377831, -0.5156077155728899, -0.0673048259525947], [0.23965983178444072, 0.07502893751931962, 0.291833708875383], [0.2729057531693995, 0.009420011969298573, 0.32751292337889204], [-0.5580278513551551, -0.23218871688177467, 0.13395813407315155], [-0.10896185797578796, 0.17394806206203803, 0.19671467650216712], [-0.09799301277042151, -0.17435378232208368, -0.24991802375864985], [-0.04821077690821484, 0.3000247329847207, -0.4840607799156762], [0.14822210656162652, 0.37509995038161204, 0.5497067293677547], [0.5165446259832869, 0.23164775653504713, -0.1922718082552792], [-0.03442605826303842, -0.4841317423946196, 0.07215701400556164], [-0.5368044137216129, 0.06402872484137677, 0.1233101626856159], [-1.0359622039220555, 0.46458672165434606, -0.15674377468517126], [0.05170387922315808, 0.047774203396454676, -0.0066529895113698855], [0.07930674086953496, -0.5152518747364494, -0.1016799763503042], [0.08658296606553773, 0.21703411386047453, 0.2582910820531031], [0.1745898096976996, 0.382627629579088, -0.22033489757306404], [0.28887796736113397, -0.5462635064764165, -0.43491463525965013], [-0.014835786086917033, -0.14652980570508625, -0.30841373212589307], [0.05510185067864828, -0.4066797961739879, -0.40110975579779695], [0.7261554474812528, 0.38486089078235586, 0.3763248244746777], [-0.5597026687023906, -0.34212656605346464, -0.19692499283468762], [0.490932827514219, 0.09844604134976274, 0.16354691668821836], [0.4792836681085479, -0.35427194859087735, -0.0054517695779520425], [-0.724101649358791, -0.5547054703663654, -0.2880660126201807], [-0.42371953287504405, -0.15885413710244303, 0.02614504550286678], [0.19130970102264874, 0.5133955374249604, -0.17805205876092833], [-0.10460794993801019, -0.057017837610118687, -0.25566958409909446], [-0.5471047718064985, -0.7758466662509017, -0.2464238930019828], [0.09854477175524914, 0.15445909139571257, -0.17294070339355963], [0.1559390190362847, -0.22363979505254883, -0.0767829448792889], [0.13120499557849438, -0.27001480348375095, -0.23880982469970627], [0.29222091718439996, -0.09973519305056691, 1.081034176689182], [0.14039412238079613, -0.004685066272846732, 0.329723044643374], [-0.06738607284877621, -0.4840998607011813, 0.5600255994036689], [-0.17762474122468253, -0.1575500729966435, -0.16871483635039702], [-0.08471377323250097, 0.06635094625375475, 0.5169184645498942], [-0.5388525554145938, -0.32909569519184584, 0.18427464541088096], [-0.15856103121115528, 0.179394689431371, -0.4570215043339509], [0.08290011625255031, -0.09868104028365485, 0.6816326625946445], [-0.09877977068914125, 0.3455276228341263, -0.35403592121526145], [0.7529597241290861, 0.008570004884564114, 0.5088457112387955], [0.31508369092570593, -0.4752454916799818, -0.6900175479689217], [-0.18475287081245573, -0.18325391699999294, -0.4575136136987972], [0.39054560241075237, -0.13983876384993513, 0.058848978099374234], [0.16418609321957042, -0.5891006753776894, 0.2329996431810041], [0.20170261886267785, 0.2526727049158928, -0.45461546492108185], [0.0795689935091082, 0.536758648064903, -0.3597340025860675], [-0.34707594184933227, 0.1831598145822637, -0.9093116625174833], [0.3806566210153934, 0.472938696893461, 0.46067195823263807], [0.28743969161037636, 0.06035975899166088, 0.8262886474789368], [0.1457250500561997, 0.08525679046267617, 0.7741085997376516], [-0.4113278385447773, -0.28421192726017785, 0.4319398675735105], [0.4150019466031122, 0.7468564367190962, -0.21490009728355494], [0.016840733227497583, -0.13354572894190106, 0.5843425897424517], [0.24939608958381293, -0.042919958460040104, 0.10597680587241014], [0.28857303439002235, -1.0423385426097187, -1.101614324024477], [0.14596313431526325, 0.5620506011578639, 0.8182236074807667], [-0.3795376764198809, -0.12102085140840003, 0.3783878785726539], [-0.06130489693584838, -0.07238687073083465, -0.09046893311897894], [0.2210877169148978, -0.23106668696109073, 0.7844454675037327], [-0.5381578430301557, 0.33574302827373476, 0.03384293180563438], [0.287026772258264, -0.21175563671298558, 0.5025336501588709], [0.5243474133418837, 0.14885408400091185, -0.63063840816092], [0.294268030435657, -0.20790977888677323, 0.2370079947995795], [-0.1673176982685921, 0.992624183901284, -0.3119490005515128], [0.27196884275900257, -0.33013956354151974, -0.13566380467210146], [0.9722661799783335, -0.10187486605696745, -0.04081885201828269], [-0.6732714313800152, 0.8880095490920691, -0.7913524821208853], [0.3901398821507067, 0.3699978509897577, -0.19731991445663322], [0.27970683828899906, -0.45271747571977816, -0.9429072540885397], [-0.1966190314218522, -0.28029356429243646, 0.40442185236934847], [-0.5692754042676759, -0.01380323059620512, -0.07537192283421247], [0.17245013669129908, -0.315907986967345, -0.5588516331759322], [0.36493688926685597, -0.1366917321750562, -0.1580257272939087], [-0.4546977402589871, -0.35094853916036384, -0.01570121979750874], [0.5343988885296057, 0.6631957878117835, 0.4717385054017671], [-0.6975997345777599, -0.1837876782546538, -0.6016574346046287], [0.10349311910939295, 0.234010087174654, -0.03943611212061121], [0.4607274940857241, 0.41124967697376713, -0.16212201067987042], [1.1753160574992112, -0.8000232742943835, 0.09417080910385695], [-0.19797708871815206, 0.3774607383586332, -0.2552150128571675], [0.22909002196791514, 0.23258003895768695, -0.12620008392954069], [0.3469849247567745, -0.5190478531390565, 0.08285795014187383], [0.24215174608124845, 0.2839959544981764, -0.26874879172173266], [-0.15165710191917411, 0.504781823767134, -0.09641795427039632], [-0.4125779094600764, -0.316249943840514, 0.933510382058027], [0.14112585866729166, -0.06149001644613537, 1.0115562533741627], [-0.34076696609457907, 0.0907080458197663, 0.23629785578928414], [-0.700605355515614, 0.02182507604197496, 0.43326861428068153], [0.16641369799335728, -0.06158000509696933, -0.6806993517302808], [-0.7414576318899206, -0.40672556183069775, -0.45349549188384547], [0.30159773460129824, 0.6829305560501011, -0.4539207525366436], [-0.3242368222676741, 0.2535545936940655, -0.12223184153819415], [-0.14543708637353106, -0.20819568568599425, 0.2114846423187599], [0.12899693119746006, -0.02916403618313055, 0.45019573661297974], [-0.21631369043294096, 0.04659303807665126, 0.07703079933472871], [-0.2534460930922029, 0.045898839913075015, -1.0122813047894534], [0.2883118101921729, 0.20999905824870674, 0.2081936288025466], [0.7473973970658238, 0.07005179379690896, 0.7718475706078407], [-0.30265702957682944, -0.04326705754182822, -0.9863794857542694], [0.41127076002910545, -0.09090704929332483, -0.027389974209546832], [-0.10322983802809589, 0.820583367016064, -0.2915359749963381], [-0.23858973817080953, -0.4484818384802393, -0.010109067924255725], [-0.35528599213056056, -0.00915724510886342, -0.23019662526274184], [0.39352191275947773, -0.4320457970710636, -0.25281977208239853], [-0.16583777062801994, -0.14648198316492875, 0.6985047632947186], [0.12916096765240878, 0.26691970811592475, -0.14522574159928672], [-0.4933265256264023, 0.2850516499276741, -0.6993933369440961], [-0.1262957290098556, -0.18532982661951683, -0.0962318063183855], [-0.5370054740786191, 0.2241678998777287, -0.3998637986493931], [0.9955362166422709, -0.15871889701576114, 0.056740158344688194], [-1.1285774949186398, -0.082200775880355, -0.507412577696657], [0.03677399071851182, 0.13386711698059375, 0.2734276873442365], [0.150260992279093, 0.42107386654052575, -0.26485871090139623], [0.03250184379777748, 0.32556556897484523, -1.0475594270206738], [-0.19082787607504062, 0.4546226640131485, 0.05334681487695517], [0.3070129944980548, -0.36362459762726596, -0.902834536540886], [-0.31617281071122777, -0.35945066689115607, 0.4542457401213697], [-0.9578186306421572, 0.6552994122563193, 0.2373268117339627], [-0.05909271878791877, 0.006322859718024742, 0.010301900747471346], [0.17667188996756641, -0.7332316407619733, 0.3756136570226585], [0.4929388030965234, -0.2771856134030625, -0.2407947172266724], [0.680496748710689, 0.3021176118926876, 0.5668354262779209], [0.4660378529266514, 0.6314436780306684, -0.2349886494748655], [0.3435288463438887, -0.9618094987514276, -0.17878173816397624], [-0.813739601564926, 0.3200850030286263, 0.8109643515732068], [-0.27484488003965585, 0.2557446603449331, 0.30122595291813853], [-0.9549693328463232, -0.2158786595837665, 0.49004579652742714], [-0.08031307109628955, 0.5596404479780996, 0.1210177660832286], [0.4425076205065884, 0.23460864025791528, -0.4093948823248639], [0.1949827806392599, -0.6303057072632652, 0.32749955363648237], [0.11269304454979476, 0.39762385257492044, -0.7528867047666951], [0.24427907778696317, -0.5643198578214653, 0.17570309786373114], [-0.07497597277054306, -0.27185674261110654, -0.07352175617306632], [0.07093573945852936, -0.17106174036414662, 0.08932787702640436], [-0.054651907424478494, -0.7601166500851262, 0.06481805386440605], [-0.1558891396126796, -0.38810459597927355, 0.29511289531177237], [0.6572534515315709, 0.09800278296679776, 0.6513774497425444], [0.29902868717520426, -0.6090884402800659, -0.4715179046520084], [-0.20607092508458907, -0.12237479493780466, 0.5581106409139224], [0.26008879818633457, 0.2546658249766494, 0.19844811502766008], [0.4183505528558592, -0.19431275085619334, 0.5609275427954561], [0.3754125966656523, -0.7921592946532194, -0.5457117474915888], [-0.09961589381060418, -0.45233592384024224, 0.16053512510002133], [-0.11257991596017493, 0.09191492218266514, -0.7212657213053666], [0.2753179632326115, 0.08582911828198013, 0.16324404060055436], [0.9668555480693342, 0.053470742104675076, -0.07309083909078715], [-0.719019604580551, -0.030079863538189273, -0.16716188934743387], [0.9474411394279854, 0.42897384164202323, 0.07787103622308691], [0.012126870586383984, -0.15130588907049072, -0.4071235687778148], [0.09394300926203156, 0.4000489181596801, -0.6562394079918877], [0.29538286126427427, 0.35360500413298224, -0.15099787077420765], [0.4618628937488177, -0.25241867981011, -0.38925490804736246], [-0.07079895670926174, 0.024105131343676468, 0.23305209370891874], [0.015622029784774859, 0.2573469725506394, -0.5137904590469059], [-0.35097065065742594, -0.03896405736937937, 0.24939403270036528], [0.5851997959192528, -0.45607482372717767, -0.187241699784092], [0.1050599500756276, -0.4894359305852039, 0.6313176939195009], [-0.0022759415348062384, -0.26182377937441326, -0.6457343900039626], [0.26054285520739967, -0.7832355058156625, 0.0780371295614833], [-0.52304489189867, -0.22252393578220778, 0.02844309853473508], [-0.20682785819331814, 0.417818848484646, 0.23592401722267678], [-0.3041647251439446, -0.057582966337355934, -0.2941117072936369], [0.28864965329844666, -0.11474272890536133, -1.2578289654427444], [0.28005393737078715, 0.04356581986259696, -0.06458871135999494], [-0.5509526865161585, 0.0990667059300861, 0.31637695639340535], [0.12097200042651875, -0.04148322537186825, -0.054702815289807416], [0.24399882741722317, 0.29287500612074735, -0.3501638381250917], [0.3481527203341683, 0.35431000093465853, 0.2029408626981531], [0.346000706027082, 0.470824734930156, 0.09799609809559297], [0.45758457617774045, 0.06123393445690503, -0.5392387352818868], [0.07075987592375671, 0.19960099820005855, -0.5705578710972753], [0.2446698856420135, -0.19907597870005014, -0.0392499641686004], [0.6396285314896631, -0.17212669176915874, -0.3835295729708752], [-0.35570456791215393, 0.3678237251856093, 0.4352478503781667], [0.4437906015570497, -0.4199009287545128, -0.5577455441019675], [0.30265702957682944, 0.4155315940908778, 0.6888626079130755], [-0.014449091998761973, 0.0896019567458015, -0.013374884618235485], [0.01463112618387752, 0.045875185753427236, -0.2914608987504995], [0.10259683214708673, -0.07845570534307668, -0.168961662364113], [-0.5027768766265535, 0.5654094918278492, 0.17857707826093674], [0.41261493336213373, 0.6410904614000684, -0.14874609761991112], [-0.39357950549601145, -0.04435977687338341, 0.32312661942681403], [-0.3576246686105196, -0.10685972309230672, -0.2465647895181457], [-0.18038610725313023, 0.03690717392174608, 0.31697756636011426], [-0.19525788880038084, 0.4739424560159061, -0.36642555866208054], [-0.08443815085051812, 0.2886810207710231, -0.31363255965340064], [-0.1605711205603549, 0.07144276122837097, 0.33685477377718054], [0.1646247236147782, 0.14342802546605524, 0.25677464473133543], [-0.17620600586667748, 0.013979094130977766, -0.1625848094555879], [-0.42415353528249466, 0.383519802774499, -0.19126085004076745], [0.14193987029169253, -0.28783667011576963, -0.13998377413299326], [-0.1431796567897535, 0.030673788633693383, -0.185042891378572], [-0.55344562925469, -0.3152389856260023, 0.07925583300420604], [-0.718346489472313, -0.041729022943860425, 0.4610895055725076], [-0.029829952199301825, -0.26168493974169804, 0.25793061322890537], [0.19271866618427755, -0.022692052415152392, 0.06982296551335974], [0.053352985527298065, 0.07585888999043965, 0.2249988807905725], [-0.36278693184321725, 0.24532808834525618, -0.5413197871100299], [-0.25217288223811785, 0.24956578246824265, 0.47939371137299625], [0.10439609094290395, 0.04339612697816721, -0.21528781981343384], [-0.15153985956265903, -0.47921681939649974, -0.15507667065086447], [0.09090704929332483, 0.017124068922409072, 0.04217793775630639], [-0.027561209756562306, -0.054421022257481654, -0.45997981695250945], [0.6232048313811732, 0.08103709406985646, 0.20090711918930568], [-0.08898797703668296, -0.4592187700768851, 0.16439692377295284], [-0.02890384042700494, -0.06935399608729936, -0.19138580571021116], [0.32693802445527853, 0.3572585433568409, 0.06495689349712129], [0.12755197057549766, -0.09693268935316655, -0.05329179324473098], [0.2633777548191002, -0.3864189799939381, -0.02948079623406608], [0.4321728096239549, 0.11929512619583571, 0.639876385945103], [-0.7096726119736434, 0.09220288586533379, 0.33939296795156], [0.25292775846339927, -0.4245937083402882, -0.2899999972818179], [0.5202058785200742, 0.33703577952057223, 0.11831296434959081], [-0.04879493180734269, -0.020626941433728566, -0.17124480299098596], [-0.02618001252147655, 0.2719580441209025, -0.20014401543023372], [0.35960853269576193, 0.20843788371195307, -0.1586371358987177], [-0.1920049276279488, 0.14081012705807994, 0.2567196230991113], [0.02673177150630418, -0.6394387839916189, 0.042604741071690294], [0.08306106738232763, 0.19094511843155573, -0.4014018332473609], [-0.10257780597519613, -0.2580385996099061, -0.28968889366036343], [0.012721824123611915, -0.040995743994779156, -0.18919008262986262], [-0.2972438265635205, 0.03168988905682423, -0.09167683792360158], [-0.28926466144928903, 1.0133683676915277, 0.6162566790950679], [-0.12525700286880082, 0.2407037001341146, 0.00758989992176685], [-0.38799095316879184, -0.15994994175916963, -0.28878797871030004], [0.23035294840476198, -0.41852178840287474, 0.060559790906943224], [-0.6575984937299113, 0.42867662198384027, -0.6173015758864657], [0.17654384897295122, -0.6615986178146962, 0.26117483264668495], [0.022574810058637294, 0.17074086654631582, 0.5296176629555822], [-0.21642476213911313, 0.0130668663219524, 0.2547146759585307]]
| null |
[]
| null | null | null | -706.983485 | null | 1.543793 | 0.619805 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:54:58 |
10999526877552469295068402787213693360159459922830097864296644991225806219596973481326166006029145065112884421119648706383837672729357266506273474274846339
|
PO_1099952687755246929506840
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
3403322897460944958281642944648617204762130872176536667026761826378866063618376819855871588052318629404423383032482748895235812079785460178153638784573192
|
CO_3403322897460944958281642
|
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
|
Cu216Zn30
|
Cu36Zn5
|
A36B5
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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
] |
[
"Cu",
"Zn"
] |
[
0.8780487804878049,
0.12195121951219512
] | 2 | 246 |
[
[
28.6796471159,
0,
0
],
[
0,
27.774193518279997,
0
],
[
0,
0,
19.94396674105
]
] |
[
[
4.37399187005,
11.47227160442,
9.60987019531
],
[
5.79384784583,
9.32098188747,
8.91213973727
],
[
7.226790368820001,
7.10982108474,
8.462820838339999
],
[
7.45807776021,
6.65566021626,
10.91487888678
],
[
3.99866249926,
15.678980041230002,
8.951790969880001
],
[
5.230380176230001,
17.592759245270003,
10.468052411519999
],
[
6.18895785288,
15.97144029382,
7.570728959969999
],
[
5.4385107821,
13.03283045273,
11.315010783560002
],
[
6.34373154184,
15.29730054644,
10.13396180434
],
[
6.31362137054,
14.828851898960002,
12.8925509218
],
[
5.479447914820001,
13.63222924063,
8.60159750659
],
[
6.9180208810899995,
11.45982006961,
8.08352793182
],
[
7.47845107471,
13.78527781257,
7.05423104089
],
[
7.645549296,
13.35596180424,
9.7390793434
],
[
8.80787070119,
11.547578783290001,
6.53875972519
],
[
5.981531052419999,
12.4180908236,
13.685019938149999
],
[
7.15173190314,
10.364021505090001,
12.995280052810001
],
[
7.9490323055,
12.756790562450002,
12.20668990387
],
[
6.7353278136100005,
11.11693983246,
10.48328741735
],
[
8.23010996082,
8.94590122987,
9.9788494421
],
[
8.94982772321,
11.21819255964,
9.17105016806
],
[
9.08293161402,
10.766460613589999,
11.67897872416
],
[
7.99897073899,
9.36508879042,
7.34036233656
],
[
9.22042238216,
7.149668112840001,
7.01293935958
],
[
10.116001536959999,
9.359961065290001,
5.96759253024
],
[
10.36407971456,
9.10788230957,
8.50609164163
],
[
9.364829493690001,
10.18450879138,
14.037822244050002
],
[
8.47172159548,
8.381851465570001,
12.670428876050002
],
[
9.81597934504,
6.35989260742,
12.20391172462
],
[
10.395211197470001,
8.70023080762,
11.06139212277
],
[
9.600498470640002,
6.75231968708,
9.488519325670001
],
[
11.0616514195,
4.641411467,
9.19591090352
],
[
11.82217931213,
6.85445084808,
8.03456847578
],
[
11.94192148369,
6.56350933348,
10.43864075386
],
[
12.24993954008,
6.130409709599999,
12.9432989961
],
[
13.160870119650001,
4.16865002697,
10.4852189134
],
[
6.08621813833,
19.3615809937,
11.86337044981
],
[
7.02170782247,
21.52206251514,
11.12629039005
],
[
6.1453219174600004,
19.971780284170002,
9.51939151185
],
[
7.380161738730001,
17.64235900548,
9.10695095805
],
[
8.167518905260001,
19.88929746518,
8.04472867418
],
[
8.46089992583,
19.50944892281,
10.5616320722
],
[
8.27901120739,
15.927269889629999,
6.050318770650001
],
[
9.33125850481,
17.93990994081,
7.42189792872
],
[
10.406620253589999,
16.14846058386,
4.657408487710001
],
[
8.60693161075,
18.91544774031,
13.26954190837
],
[
7.60724217297,
17.26151031858,
11.626531991690001
],
[
8.66545858695,
15.020498641280001,
11.16588870496
],
[
9.58717908555,
17.149568216000002,
10.13162813377
],
[
9.9429712415,
16.77727102942,
12.86054100507
],
[
8.4892691048,
15.46283769558,
8.588870799739999
],
[
9.831071473080002,
13.32217914456,
8.04510968162
],
[
10.61007822655,
15.64589060342,
7.08690242887
],
[
10.97332119466,
15.227978359440002,
9.54165928001
],
[
9.49426089612,
13.85473758559,
5.461667567619999
],
[
10.987249133299999,
11.76253048069,
5.04212016671
],
[
11.65882237223,
14.01564972775,
3.99866249926
],
[
11.90058217645,
13.60118771781,
6.509797867980001
],
[
9.169430886439999,
14.08180214452,
15.864229033620001
],
[
10.03712770511,
16.55026997173,
15.285187684910001
],
[
9.02632025856,
14.685788897010001,
13.52439884334
],
[
10.349167506699999,
12.34964177865,
13.186498161760001
],
[
11.17185252975,
14.544429845,
12.14162229995
],
[
11.36548897759,
14.40538858825,
14.66426197665
],
[
10.0865898793,
13.02706242343,
10.62535027477
],
[
11.461751565659998,
10.79562884983,
10.165627756020001
],
[
12.28514039412,
13.09574959803,
8.95126179288
],
[
12.48948209267,
12.62653893567,
11.57393179789
],
[
11.05152826349,
11.28568908599,
7.669478679940001
],
[
12.56756215902,
9.28392891393,
7.142688268210001
],
[
13.191160211129999,
11.442441896930001,
6.14038998782
],
[
13.62411166545,
11.031091447749999,
8.598179023170001
],
[
12.15797916102,
9.6081609536,
4.5363274983399995
],
[
14.61847758261,
9.094610550410001,
5.478040304
],
[
10.47905929312,
12.11690973405,
15.63228017098
],
[
12.645848604400001,
12.25500905574,
14.158702146160001
],
[
11.67303077468,
10.41107063216,
12.659511954540001
],
[
12.833949860819999,
8.33432078743,
12.0844976428
],
[
13.80579929663,
10.462400801160001,
11.26788227994
],
[
13.77349833255,
9.98237905269,
13.731677474240001
],
[
12.72318253118,
8.77061134862,
9.55716945788
],
[
14.04535243276,
6.45655207824,
9.09737814612
],
[
14.952028429250001,
8.90386870076,
8.126301308730001
],
[
15.028722051859999,
8.399790565870001,
10.567881652570001
],
[
13.928182061420001,
6.95782028326,
6.6444522474
],
[
16.21190890616,
6.606801303849999,
7.77887014938
],
[
13.0093402857,
7.8321106473499995,
14.660541862339999
],
[
14.46295246231,
5.88953892274,
14.05596772338
],
[
15.28245183982,
8.01723792903,
13.07791104136
],
[
14.23296155457,
6.14542775286,
11.612821015620002
],
[
15.59787837421,
4.02892084012,
11.32020200993
],
[
16.24831099199,
6.27230852215,
10.2667217301
],
[
16.62549777405,
5.75994876721,
12.720891194770001
],
[
15.231740807909999,
4.42521091188,
8.71600028222
],
[
9.189820076250001,
21.086057709530003,
12.09414983128
],
[
10.14170895562,
23.77553101902,
11.165528864599999
],
[
8.98416072697,
21.70903133278,
9.67310155504
],
[
10.42244793766,
19.62937101455,
9.09850000136
],
[
11.16102027656,
21.870218646980003,
8.00962836377
],
[
11.445622250700001,
21.37476080542,
10.576761242629999
],
[
10.06783055465,
20.084029309410003,
6.48541868359
],
[
11.422290836770001,
17.89265972648,
5.90981169361
],
[
12.33531166549,
19.607997555519997,
7.51781125997
],
[
13.637521010630001,
17.96571261133,
4.5953201503
],
[
10.63427749076,
19.10509948534,
11.64498968545
],
[
11.91259978612,
17.05778775712,
11.09066090264
],
[
12.74139151175,
19.11893217212,
10.0425623529
],
[
13.06511024973,
18.787011190639998,
12.63963077465
],
[
11.597580718020001,
17.4192897329,
8.41614742694
],
[
12.983892163770001,
15.31652025508,
7.90086132319
],
[
14.149658511230001,
17.13034850736,
9.37900085375
],
[
12.67001082622,
15.676879208539999,
5.521311107290001
],
[
14.00848996294,
13.540422322900001,
5.03774916469
],
[
15.00639078246,
15.42592759983,
6.49219214919
],
[
13.32794188209,
18.4122374557,
15.08947157146
],
[
12.2827802647,
16.56563198004,
13.5653994773
],
[
13.559657906850001,
14.44555841432,
13.07757765985
],
[
14.45067026414,
16.73760921327,
12.05821871298
],
[
14.69273169925,
16.25760863188,
14.540588019980001
],
[
13.11424962595,
14.90183069903,
10.47237049584
],
[
14.744030117629999,
12.776359527910001,
10.15032924895
],
[
15.42913970422,
15.06361069147,
8.8710703103
],
[
15.68153067437,
14.64670917556,
11.600988617899999
],
[
14.378188890450001,
13.23166871048,
7.61778867058
],
[
15.62847009658,
11.11789764283,
6.9429874519500006
],
[
16.38400255833,
13.16707207409,
5.995739454870001
],
[
16.702429526310002,
13.01009171704,
8.53425973334
],
[
15.43860138898,
11.522681005439999,
4.478160362500001
],
[
13.827897728149999,
13.99973208359,
15.44714230576
],
[
15.01060832315,
11.916579197159999,
15.213320156540002
],
[
15.986881678680001,
14.18909807304,
14.16992069856
],
[
14.84629886465,
12.379942453670001,
12.64298046506
],
[
16.14144898861,
10.366619764160001,
12.256601878509999
],
[
17.00717197707,
12.4743423387,
11.21600176686
],
[
17.322852516420003,
12.10570176519,
13.81086881229
],
[
15.91534753182,
10.68385079212,
9.77483054152
],
[
17.149462380600003,
8.506970075449999,
9.252188877470001
],
[
17.96605128461,
10.818351710209999,
8.21311808735
],
[
18.24137149417,
10.212608090080002,
10.6746113617
],
[
16.89530925104,
8.80733094065,
6.54077059779
],
[
19.11819132432,
8.440902327,
7.69429178947
],
[
18.35209119788,
9.739201054110001,
13.443418887029999
],
[
17.34153775629,
7.960139730730001,
11.78176077287
],
[
18.571128141720003,
5.91669099461,
11.133339027689999
],
[
19.528049494359998,
7.91531843883,
10.243908909630001
],
[
18.36862797913,
6.21373921179,
8.69557934179
],
[
12.44485130449,
23.2408188276,
12.01156117689
],
[
12.28970189986,
23.52088046308,
9.54853858101
],
[
13.492759350510001,
21.47293901423,
8.98078986948
],
[
14.48537898357,
23.3493001126,
10.379992066949999
],
[
13.12237778467,
21.958051445440002,
6.52159851508
],
[
14.60024743496,
19.9807710014,
6.01010131865
],
[
15.63241246523,
21.80978134181,
7.4911883651
],
[
14.09496806828,
20.71072833874,
14.012548750530001
],
[
14.76783779086,
22.89613938865,
12.811417504160001
],
[
13.898638109510001,
20.84285854387,
11.51916197839
],
[
15.318668713700001,
18.877130033740002,
10.935522081550001
],
[
15.88670847258,
21.17656814361,
9.818540561719999
],
[
16.33501135167,
21.04239002349,
12.66816929026
],
[
14.89278177233,
19.4159803893,
8.524200078569999
],
[
16.18201040566,
17.26968081146,
8.07546856611
],
[
17.00772232115,
19.38957974877,
6.989237521750001
],
[
17.27943883534,
19.03540158267,
9.52377838918
],
[
15.95140036083,
17.58366798441,
5.42324931742
],
[
17.172677375590002,
15.43009222282,
5.04047971801
],
[
18.40978207442,
17.212519111920003,
6.523821058479999
],
[
15.524190476960001,
18.21499202072,
15.67275162794
],
[
15.51053241859,
18.66969794151,
13.358269015960001
],
[
16.70681111187,
16.42312990571,
12.96424911353
],
[
17.60997866485,
18.751471663320004,
12.12062984836
],
[
17.766869061810002,
18.19945009223,
14.493898733270001
],
[
16.62249204869,
16.90027822307,
10.50858736972
],
[
17.83239175795,
14.743601484260001,
10.12082233943
],
[
18.62784004081,
16.93600825411,
8.8855697601
],
[
19.11334935477,
16.47821193964,
11.7111103516
],
[
17.52697196063,
15.09813949072,
7.52499219186
],
[
18.65810896521,
12.82416008632,
6.99802185995
],
[
19.53017149413,
15.08596841972,
6.06835841458
],
[
19.85685891508,
14.73116053299,
8.61544077691
],
[
18.574409039120003,
13.31061133534,
4.46557124167
],
[
18.93668890509,
15.99032132918,
14.08206144125
],
[
17.97728042055,
14.25254110357,
12.54368040101
],
[
19.24840061694,
12.033051054860001,
12.192989511339999
],
[
20.11794955511,
14.32393237264,
11.14274779475
],
[
20.33805014472,
13.68285031245,
13.75080193102
],
[
19.14739131118,
12.52883169439,
9.60403866477
],
[
20.32542927327,
10.149408480970001,
9.25052196992
],
[
21.3865826196,
11.99010834131,
10.82984014288
],
[
20.12537920019,
10.76187794077,
6.77841869672
],
[
20.902650253100003,
9.51306255493,
14.22949015345
],
[
21.95734764003,
11.527819314110001,
13.27670167318
],
[
20.418781387840003,
9.86421912036,
11.8212320853
],
[
21.90864748072,
7.73437165545,
11.19288202373
],
[
22.61881889003,
9.92131202689,
10.17816925092
],
[
22.97002837316,
9.46465873474,
12.58365972336
],
[
21.45276149522,
7.96133037898,
8.518051041829999
],
[
16.80335945552,
23.44658930405,
8.96015196648
],
[
18.25918888376,
21.02915001495,
10.95220174059
],
[
18.03854853361,
21.23542850132,
8.45747085887
],
[
19.5217099539,
19.207061309700002,
7.9814708556000005
],
[
20.46414244028,
20.962288501,
9.5936085861
],
[
18.48910041495,
20.52736850824,
13.431390693820001
],
[
19.99138100025,
18.48594122826,
13.1399411693
],
[
19.65198803953,
18.77726904207,
10.56820974231
],
[
20.99865883621,
16.55991157667,
10.03012140163
],
[
21.83022874109,
18.6954000684,
9.001152600440001
],
[
22.17619937192,
18.20021739888,
11.486887473160001
],
[
20.726677733520003,
17.00076893537,
7.5552187821
],
[
21.97136024699,
14.72653023424,
7.06857173759
],
[
23.11119162968,
16.4466094892,
8.594189028590002
],
[
21.34569840458,
16.191048748820002,
12.77111009207
],
[
23.47171991978,
16.00884252418,
11.0060878345
],
[
22.31027165664,
14.219271745579999,
9.800829007530002
],
[
23.54984232029,
12.007211341949999,
9.25673979967
],
[
24.680989908409998,
13.84865205009,
10.50824869644
],
[
23.75922178388,
11.73489156598,
11.58415020576
],
[
4.76188919459,
10.77552012383,
12.17750050055
],
[
6.09062089097,
8.64889005508,
11.72384764199
],
[
8.557141346820002,
4.47502234289,
10.6159785501
],
[
5.27575181221,
17.16378191022,
12.99510013263
],
[
4.09910029386,
15.18338990542,
11.460269870060001
],
[
6.7067575473800005,
14.48209808617,
15.09374202985
],
[
8.14204961625,
12.16248245729,
14.789438796
],
[
10.787670027750002,
8.12791000681,
13.75814161601
],
[
11.057021120749999,
4.337219360320001,
11.876271785070001
],
[
13.52515027468,
3.99866249926,
12.79170036914
],
[
7.68394108735,
16.72778768815,
14.372981788770002
],
[
11.93032192385,
10.06876190617,
15.3603678613
],
[
10.98549755743,
18.61608172787,
14.2956108196
],
[
11.72975854908,
20.969061966599998,
13.00595884467
],
[
13.87405254609,
17.62839931622,
7.01853805224
],
[
14.867000268890001,
15.86931971636,
4.05725826847
],
[
12.66406816851,
16.05102851462,
15.945309533560001
],
[
17.771430567550002,
10.99284253419,
5.53765738482
],
[
16.18034878988,
9.90602939513,
14.88788159331
],
[
17.440970114589998,
7.466100083530001,
14.26547948122
],
[
19.79059007937,
7.6495922082800005,
12.77323209184
],
[
16.376758125200002,
20.51910805527,
15.082999736749999
],
[
16.99550891599,
15.938170935830001,
15.493021951660001
],
[
18.504441256179998,
13.6971116326,
15.31197991642
],
[
21.23968837617,
12.53602850159,
8.26216750348
],
[
19.699031874830002,
11.43084762886,
14.88164788825
],
[
16.90134186884,
23.3099822615,
11.443399707300001
],
[
19.13362741741,
23.30516145903,
10.13823226273
],
[
20.7290801971,
20.708590463660002,
11.961987875530001
],
[
22.55894251248,
13.8822706649,
12.30275140468
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5963758362778043903681743321676973595230424229831915956416577889075373917204645369832816389124842150890715334239998350012036995263207289590119878192602153
| 1 |
VASP
|
DFT-PBE
| null |
[[0.9014754508028622, -0.01931002180638135, 0.11405778671729944], [0.7045144625078411, 0.11129693490971365, 0.2701238183064755], [0.258846954804826, 0.6281485507475598, 0.31192071840410784], [0.3730559224555265, 0.5023536728572029, 0.1315027294575393], [0.9577625805682093, 0.018503209274047194, 0.40435294677385275], [-0.029109014550906354, -0.4093789414781447, -0.2952177963676017], [0.16919306175197177, -0.40993892799676285, 0.5218796674255858], [-0.03444508443492903, 0.40705569162404287, -0.28368073710982655], [-0.26396705192684716, 0.9757392276796624, 0.15288300445396355], [0.058469997324147795, 0.3187937944443745, -1.3779010793609237], [-0.2291347591829012, -0.2065558353573686, -0.02457204388628922], [-1.214007063590917, 0.42136080178147056, -0.3645507093995628], [0.08181613867564758, -0.3182857442328091, 0.08007910060412127], [0.45754549539223544, -0.7734503970344089, -0.4459729548949886], [0.30672605925710994, 0.3135055471005093, -0.21703308541875066], [-0.3021968019054214, 0.4068088656103269, -0.028337169037181965], [-0.49382172031642, 0.6613965290159662, 0.5914527216000581], [-0.23474490878632098, 0.6405176193599026, -0.13640171160893988], [0.06869373650060907, -0.4501597411526462, 0.15746111278753336], [-0.7182986669321556, -0.17744579236473845, -0.09448088428358767], [0.9146215071375486, -0.27148290404449926, 0.2359656691124913], [0.8248663125748984, -0.3420808003967548, -0.9366615274998012], [0.040013067927672355, -0.46189786076742745, 0.47119548817159185], [0.46527680605102706, 0.5998514909376067, 0.4620546981303095], [0.25960388791355504, 0.3339849071468702, 0.35652166486172626], [-0.1162550524602337, -0.6367596933010766, -0.021468206763810584], [0.6879596360795646, -0.002627154383489623, 0.5315968990530674], [-0.05867002923943013, -0.44619149876129965, -0.41902675328926864], [-0.2380837448426917, 0.34403381123028265, -0.41269669447917723], [0.694227474165365, -0.4742144788518556, 0.09130814156561332], [-0.13286387207901063, -0.08595870193918102, -0.1644699431353438], [-0.11978980666499152, 0.3837069791682336, 0.2953545791168693], [-0.5662044772803594, 0.3289789670561926, -0.24648097151765466], [-0.10416777688021665, -0.06310209884821798, 0.5348308340536088], [-0.596859753963024, 0.22165078875868743, 0.8110846792548934], [0.18691105576988493, 0.23290194121724153, -1.016166243401171], [0.5400388629430163, -0.28649198256187935, 0.2878788362264461], [0.033740087633252716, 0.042458188126046424, 0.06436296840161718], [0.2965856238602778, -0.6047617859479693, -0.12005103086284094], [-0.3432779065632774, 0.29262303789841226, -0.169085075370971], [-0.24038385475800766, 0.3492135579722852, 0.38382165042043914], [-1.154989421048837, -0.7901754305679772, -0.10266676618430627], [0.17003278441946806, 0.14530081784512533, 0.4731227879620243], [0.040296917843445745, -0.9438472498241082, -0.030001187746317298], [-0.2619219955590378, -0.5261137620025389, -0.008623998075064488], [0.033725175228257374, -0.12373902288444744, -0.3368156929916755], [-0.36660759284719613, -0.14916210229719495, 0.2936195979287906], [0.0893237632595091, 0.4180579611854334, 0.055303939477378244], [0.2593647752127677, 0.6610324606457352, -0.028193187195847635], [-0.29242094909968236, 0.40868885708146374, -0.957685447438923], [0.19426287143258825, 0.29232993200712454, -0.07838217175982379], [-0.2503890500681579, 0.5398475727823864, 0.17039788123142297], [-0.5970685276329589, 0.11690708451313346, -0.2698265986482925], [-0.7425925173321524, -0.3066916064593621, -0.05982599773700004], [0.3655128166321933, -0.1685600558709626, 0.15280175755778205], [-0.32884886917812983, -0.09084791389420535, 0.3067466280915863], [-0.07498317186260978, -0.09570472993492947, 0.543321648925439], [-0.14962695795636005, -0.7444977056255228, -0.12417508217534569], [-0.07147001493405211, 0.7072166931371693, 0.20548008531425638], [0.19742687239591014, -0.5810675170729576, -0.05998797730850116], [-0.1141230927667618, -0.5142409165219376, 0.30985303631837446], [-0.26828959249204853, 0.7735054186666331, -0.3184410389331054], [-0.10397802938217249, 1.128582122906397, 0.10793598735628085], [-0.14049490966973013, -0.34051396943052015, 0.04138295230379613], [0.013159940297957806, -0.5641738190966834, -0.29820387691270334], [-0.3641208207590075, 0.36793068312488625, -0.23057869136313974], [-0.30563796791331194, -0.18502180832323376, 0.5147114286105837], [0.24382604920762196, -0.22811403077201314, -0.13707894048407315], [0.5486057825024089, -0.12385677946182445, -0.4418617591040315], [-0.15110894248037984, -0.7320545892090651, -0.6602637004571822], [0.35153372250121556, -0.26051405883913276, -0.4702827461417046], [-0.06764678282576372, -0.1499761139215958, 0.4356468857670076], [0.3976315658878491, 0.24173985517085989, 0.873246268146681], [-0.2911770488347261, 0.5894385184839632, 0.4735135958170746], [0.40315584060733023, -0.32460397596307666, -0.21201788935255883], [0.20790412245729223, -0.11276709235390954, 0.14252711051599184], [-0.6212734178238455, -0.04283511201782523, -0.4055989039222566], [0.2114537890670454, -0.2808350388600259, -0.315425647798875], [-0.010970902088814075, 0.3932360059602567, -0.4018738879985927], [1.1972491199221869, 0.40490059199178513, 0.32264890824610115], [0.10997795839891882, -0.0794831186251695, -0.01209190356777422], [-0.21847804604071308, 0.2357178146570515, -0.14805189945633487], [-0.32963871242202103, -0.291357026136394, -0.3364727076767826], [-0.038193754518240704, 0.13111500692766043, 0.4197996272447169], [0.17771010188775932, 0.5614314792401264, 0.4128859277563594], [-0.490248913767881, 0.32017859122549364, -0.19845274301541727], [0.4068155504815317, 0.07817905451937, -0.1797906394950404], [0.25158872733899, 0.13185805607311793, 0.08495391437501217], [-0.4675805155123764, 0.17267896497484828, 0.4261775085949658], [0.38847586344157137, 0.397003702215459, -0.17507883373737443], [-0.29779198600231477, 0.29297476496795755, -0.4289265333227277], [0.6494475788478026, -0.6036567253157282, -0.48936548232712246], [-0.32215577043953114, 0.022427228671269606, -0.026441750940187886], [0.09460069774441231, 0.3161327014839989, 0.5173385829940733], [0.7993275334682215, 0.718049784034992, 0.48168970752141693], [0.4273705009945931, -1.210637374282832, -0.3543475390575779], [0.5821098427600457, 0.30158590752147435, -0.1634990941480609], [-0.064851992441292, -0.11139772219864769, -0.2712648743990501], [-0.2087978383152889, -0.35077061874214355, 0.27312892502346775], [-0.3499905456946286, 0.41179269420394243, -0.13695398481462945], [0.47613149422504986, -0.0627267176190249, 0.4174666071942388], [0.1378230180712545, 0.2791586788502048, 0.2828070758654443], [0.4815215572995729, 0.6560825706290055, -0.37587796654567934], [-0.20513761422022547, 0.09024113327715354, 0.2571788223287954], [0.08950476900290082, -0.11447070606941182, 0.07174717997862069], [0.307387861506386, -0.47958551575448805, 0.045578994536968044], [0.12935688580079585, 0.4421548649953193, -0.021504202224144165], [-0.08153794518935517, -0.051329012214826907, -0.25093001041488544], [0.34275854349275, 0.11219682141805323, 0.7020374606160287], [0.08745714153078188, 0.1694290891275877, 0.7652336618819758], [-0.5372127050859682, -0.2306008028602018, 1.071975147764943], [0.22373389747027805, 0.6581137430335435, -0.7471464572852125], [0.009735743578510283, 0.20316609143566894, -0.004954003783624786], [0.6731073949250664, -0.2629710061173307, -0.04773306572750201], [-0.49700577589335637, 0.05254103078634483, -0.4117818955658423], [0.12598976759702019, -0.15917089715337854, -0.20032964916138263], [-0.13129806955449977, 0.2805748431039003, -0.5047658829204148], [-0.6803265416053974, -0.05654115487112967, -0.45825152063563557], [-0.21147075835548837, 0.07491786581314742, -0.04571989105313092], [1.1598554930650755, 0.016334739899379794, 0.36503870499751384], [-0.6796364572087165, 0.41639497091802186, -0.03192180266554489], [-0.15959667202703862, -0.07869481804386405, 1.1413281154105186], [-0.20031267987293966, -0.19336607024942012, -0.3841486948886128], [-0.20044072086755482, -0.1816377208310151, -0.38869183620357284], [-0.12534596307791093, -0.7779724552940307, 0.4237395874886584], [0.2473217226268747, 0.858388370562702, -0.400290601964777], [0.15607785866899998, -0.6723576609084041, 0.43242477784629], [-0.29165270313199126, -0.3548648452446576, 0.4723694543993286], [0.04448216143851759, 0.034733048117597684, 0.03448313677871024], [-0.1524531158134082, 0.30320467479476176, -0.6142764145558589], [-0.17334076722412428, -0.6585616294042657, -0.10949510500958688], [-0.04712011446010728, 0.08216118087398806, 0.3437489328727854], [0.1944027395070273, -0.8110096030090548, -0.010713791657859913], [-0.03604174021115437, -0.06341371669053442, -0.37796364636157953], [-0.41211459646349696, -0.5360716489933935, 0.06078501964445907], [0.013853110019810226, -0.15208390523455803, -0.6315084698592688], [0.28623178680575373, -0.288361689615778, -0.419316773855385], [-0.11359498794158195, -0.816886633239805, -0.17342972743323443], [-0.022998013827987846, 0.11228886695233481, 0.4490665076002291], [-0.03858507659415294, 0.15884385268520484, 0.4160869526217387], [0.06645019088010307, 0.283268846199438, 0.19671210539785758], [0.18864809384141126, 0.07069405565343245, -0.013793974620690768], [0.34926755116278557, 0.5380107758636499, -0.45616789770318306], [-0.08209998859142097, -0.19420270759174496, 0.298228045293213], [0.2179206306264045, 0.23661307317763394, -0.4452607590012456], [0.12072568863366467, 0.5123547544004579, 0.2520690096240124], [0.13225194925333972, -0.39987871105438844, -0.33927161182814963], [-0.7796596139419519, -0.09082014596766232, 0.06388988520866151], [0.008664107302293337, -0.10450099199873325, -0.19679078118972954], [0.6885396772117971, -0.3702086815431401, 0.19192110962745773], [0.2281736803919945, -0.5315835293106577, 0.5544596727943732], [0.05231220250279563, -0.45913649473897983, 0.30266474288975803], [-0.15800207313426093, -0.49145990389767513, -0.12417096840845042], [0.03746818888208806, -0.09446597187859232, -0.0899788806375803], [-0.07154971916764791, -0.20977691483636232, -0.07621010283912304], [0.03508477518714298, 0.706668533698375, -0.22276767647075232], [-0.6615826769679771, 0.4256746005920195, 0.22637493581703919], [0.16504072829206204, 0.4182348531619298, 0.717589556363584], [-0.5319635385276079, 0.0012742392958088248, -0.6832946244203322], [-0.2751770667164486, -0.057266206286420415, -0.3729978154981309], [0.6241458555584654, 0.0220497905586289, -0.6887947307593036], [-0.042982179184331004, 0.08222700114431232, 0.034130895488303045], [0.7177463937264661, 0.44003884614856653, -0.2587230275771061], [0.3465925742391385, 0.5227738975044443, 0.4290437756792428], [0.2519867342861071, -0.12005617307146003, 0.1943220068317077], [-0.5004916791162328, 0.5617518388370952, -0.3052625866841189], [1.0237612855315568, -0.0910227489872542, 0.7506765835022131], [-0.4880686173133897, 0.004668096984403757, 0.10975375810312678], [0.39336456117573376, 0.2307000474865501, 0.04069698167401042], [0.13997194705316937, -0.46795589674156945, -0.8616284762135863], [0.17430801666537385, 0.17065087789548186, 0.13664390963489872], [-0.0596439635518845, -0.6638025684288352, 0.1450200532545234], [-0.1868529488124893, -0.05823294150680805, -0.3238187607069426], [0.026284913577305846, 0.06397678853432404, 0.9185085026327134], [-0.6981725766179258, 0.5738195740243598, -0.42148267212574286], [-0.1693010481329725, -0.014385842832747249, -0.10675687891992507], [0.8414175394571415, 0.5361796353743943, -0.10441511711479455], [0.2791890178810574, -0.20366282878827238, 0.07019371875479566], [0.40439459866366734, -0.005403947037794568, -0.3098196119623504], [-0.47436463134353285, 0.027590006124829168, 0.9566076405123631], [0.9241623610093955, -0.01571407531905645, 0.03484103449859843], [0.46181455698779833, 0.11893311470905224, 0.3467288427675442], [0.1403617264664959, -0.032027732163098004, -0.0783148088269138], [0.4203025352476632, -0.33295286587702017, 0.21553670271059747], [0.41506262466481736, 0.4011406090495115, -0.5985865076173122], [-0.4676998147523391, -0.20574182373296773, 0.2815030117596448], [0.04063887471661478, 0.11108199058943598, -0.39105673794748924], [-0.18593506457398293, 0.19170205154028477, -0.2837049054903362], [-0.5468923985905304, -0.16056186458484054, 0.4256427188985812], [0.12490579002011742, -0.4286174865847208, -0.48380264104299825], [-0.5937003809874593, 0.5002854765506076, 0.15828078084141523], [0.5829547076361611, -0.21672866666850096, -0.1269549601548221], [-0.5991835180379878, 0.38937060774129184, -0.27480271392897937], [-0.09525015869300252, -0.3188128206162651, -0.05720912777074858], [-0.40343866208137974, 0.145112098788805, -0.0598727918354337], [-0.47734659812173924, 0.5452247803353617, 0.7518634052514975], [-0.130853782729811, -0.4732426014228489, 0.29606780345233613], [0.0845610496365142, -0.16256269795852582, 0.21308901140791384], [-0.03148111538688945, 0.09829383197463788, -0.0460212244782092], [-0.3770097666627396, -0.18507168774683885, 0.197584738200516], [-0.466600924770441, -0.1486967324171679, -0.4382298171563731], [0.6393955894392187, -0.04669176848213765, 0.3768308178027955], [-0.07576787289788188, -0.3899948718676486, -0.3269976740752599], [0.2739768752247546, -0.22850381018533966, -0.18469373541333625], [0.2519635943473212, -0.1606086586832742, 0.2228329825202147], [-0.41529453827353807, 0.012797928811174347, 0.23559594431277925], [-0.6336327162398121, -0.02765582639515344, -0.013519894901293633], [0.25734285878374413, -0.5005698406872429, -0.2366428979876246], [-0.5962066934684005, 0.1823797415347488, 0.727803525343669], [-0.7561262961967176, -0.060348960353560806, 0.18962408503731326], [-0.16508289440273852, -0.34117680012152, -0.33705789101763434], [-0.6046198609900826, 0.07854517977304873, 0.25078294324837963], [0.061564064250250176, 0.18863112455296827, -0.7277356481898971], [-0.4552494992438148, 0.32990199350331806, -0.20880606584907943], [-0.6543943835393606, 0.04159018331114518, 0.11608998756356112], [-0.021590077108082854, -0.16831991472845143, 0.37908156251536823], [0.05861706449065358, 0.2099178113525252, -0.21396781486091518], [0.16222485485225208, -0.5161754154044367, -0.6005518597515258], [0.5037456687303887, 0.41234291052618427, -0.05518875400431078], [0.4105539361476052, 0.02443886068305497, -0.24179899056997936], [0.4823674506174121, 0.20296091731176755, -0.15723588405001754], [0.41784250264429373, -0.4944578115226006, 0.8631392571058729], [-0.22238561037035443, -0.06358289535410225, 0.09303489521990146], [-0.3781379672337664, -0.09755283971262799, -0.1154940055846094], [-0.0774370338156363, -0.5370687232446338, -0.5694435544895199], [0.1632769507357165, -0.3500419677808195, 0.544039501248663], [-0.026806847752142794, 0.16021373706132863, -0.4509398142001611], [-0.3498779313258707, -0.025043070195797247, -0.15133674232220523], [-0.17670788542789997, 0.5163204256874949, -0.19039490210931384], [-0.11733080250334592, 0.02565910678836342, 0.33105384823399275], [-0.42109289271241634, 0.17931909896467046, -0.39127990980155747], [-0.20503785537301522, -0.33023880816786805, -0.1670071088679995], [-0.32886686690829664, 0.5801815145278895, 0.35867265072708876], [0.12548171738545474, -0.053141126532191836, -0.06638899859753597], [0.28432968383755486, -0.5205226385710097, -0.5047134323925002], [0.03652716470479583, 0.27024157488385253, 0.15926808489627922], [-0.07886708203260334, -0.15029493085597898, -0.023699925304492706], [0.16402102832289786, -0.3045899857967428, -0.18397896841528366], [-0.08730184683048557, 0.41585658167560385, 0.5531998316826979], [-0.4008845270602811, 0.4897897145381968, -0.02249099205814624], [0.030059808924574848, -0.21189499056656272, -0.38322772532493504], [-0.18017270559543827, 0.47173284897228607, -0.3382976775156953], [-0.44020596792868677, -0.33093660587747764, 0.0987710289344888], [-0.04789093153210786, -0.5209216739598506, -0.25740507950803504], [-0.21165896319094682, -0.46760057012599077, 0.3629818215498805], [-0.07742880628184576, 0.13764715453648185, 0.18734968616509273]]
| null |
[]
| null | null | null | -733.123216 | null | 1.415507 | 0.628019 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:39:28 |
364181123076446535563751047090500608808118332391595600998553713949114645172176006610065699658847282447433291573212461561902066321718688157252022384010384
|
PO_3641811230764465355637510
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
3404089391278369297901379235693510188345345246689959915239731951640810140343970291540760329839609111384259561621709869581344704473113577758844676931714425
|
CO_3404089391278369297901379
|
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
|
Cu169Zn81
|
Cu169Zn81
|
A169B81
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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
] |
[
"Cu",
"Zn"
] |
[
0.676,
0.324
] | 2 | 250 |
[
[
28.73850218184,
0,
0
],
[
0,
28.11231116243,
0
],
[
0,
0,
20.01336301283
]
] |
[
[
5.4481206364200006,
14.70072227195,
11.886257355060001
],
[
8.308777413640001,
15.56995899569,
13.93429934754
],
[
5.494227828430001,
17.947519506069998,
10.31528959516
],
[
8.34806880589,
18.898159527719997,
12.38138181511
],
[
11.19961844694,
23.026338097729997,
12.95512081028
],
[
9.10248999594,
8.90569965318,
12.6398689043
],
[
5.0958210486699995,
10.31637969978,
11.07116073019
],
[
6.21043185554,
11.28460956491,
9.08931878041
],
[
7.94180903945,
11.18651073265,
13.19509199624
],
[
9.4009881581,
13.24144790144,
13.40287863706
],
[
9.11376146604,
12.27532945254,
11.160517558410001
],
[
11.990970899819999,
13.16626243328,
13.22426023248
],
[
5.155692134450001,
13.51385234573,
9.55345992711
],
[
7.7278574865800005,
13.408768377069999,
9.33111033525
],
[
6.33616960251,
14.659848640469999,
7.5793492533
],
[
8.019677435,
14.46069816829,
11.61643000276
],
[
9.416540670129999,
16.59687988189,
11.900957892120001
],
[
9.11631739095,
15.57394899027,
9.578749295940002
],
[
10.83043811289,
15.403072445200001,
13.76719054271
],
[
12.288490084529998,
17.5789424338,
13.9442902093
],
[
13.380759038459999,
15.32389169069,
13.476809955730001
],
[
11.94844094433,
16.46527885376,
11.697648088720001
],
[
16.25458173944,
16.21636986827,
15.517739809330001
],
[
6.6095794831,
19.00339166594,
8.31515928826
],
[
7.685618578440001,
16.67736770359,
7.83719074655
],
[
7.98839249076,
17.83686859537,
10.12027199535
],
[
9.50650076013,
19.932060258550003,
10.36994828749
],
[
10.53498801025,
17.647777777960002,
9.85474156029
],
[
9.16893875183,
18.77542221434,
8.02874223701
],
[
10.86523150064,
18.72219759168,
12.21506148401
],
[
13.45193863673,
18.58923128689,
11.949060081419999
],
[
12.040798206140002,
19.75405040752,
10.095951020429998
],
[
8.07981840105,
21.10706074466,
8.56223202956
],
[
10.59582219817,
20.95703906516,
8.302649543980001
],
[
10.9720088357,
21.991357845819998,
10.64739049682
],
[
12.34358799377,
24.11364866317,
10.85817227946
],
[
13.46519981235,
21.858290997399997,
10.33746740323
],
[
12.04996884355,
23.04200173693,
8.60906948583
],
[
13.76138017925,
22.87606241327,
12.70722255286
],
[
14.95793933634,
23.967839232590002,
10.65358186772
],
[
14.15702994684,
5.39909767914,
13.69616969754
],
[
8.77111935854,
7.8418210453,
10.388077891510001
],
[
9.84955033392,
5.62402965476,
9.8342782857
],
[
11.667807797690001,
8.78341743202,
12.3887215001
],
[
12.67334993309,
6.57112948228,
11.89795745853
],
[
13.02426836887,
7.65821779338,
14.22280135617
],
[
14.19809937381,
8.65524017908,
12.21446880577
],
[
17.06577832982,
9.63091027283,
14.18905044711
],
[
7.353591761560001,
9.048021807329999,
8.57201122052
],
[
8.84073259289,
11.1168974983,
8.82886844455
],
[
10.19892886463,
9.9657787702,
10.5723214476
],
[
11.6695699571,
12.02970136445,
10.85435162152
],
[
11.37245823868,
11.01729051159,
8.62461141432
],
[
13.072968528179999,
10.9034274965,
12.67947251098
],
[
14.5426306432,
13.01901893303,
12.95754973271
],
[
14.247127622859999,
11.93836012248,
10.61168163286
],
[
17.354910059079998,
13.935918629160001,
15.03663853978
],
[
17.07999202404,
12.91066994228,
12.69467047442
],
[
19.92050832464,
13.77526049196,
14.8233590417
],
[
7.396280470150001,
12.41820195077,
7.043970298860001
],
[
10.32847139423,
13.31392927513,
9.04974163258
],
[
12.88263943659,
13.15937254874,
8.80455805317
],
[
11.39038146367,
14.28835051116,
7.06453940885
],
[
13.08107022805,
14.14721900526,
11.13448205001
],
[
15.65206080724,
14.12276044432,
10.91514876705
],
[
14.277830472400002,
15.20546187809,
9.10516763156
],
[
15.90601814131,
15.110548691370001,
13.254100523510001
],
[
17.41509865106,
17.27056982882,
13.45832051135
],
[
18.44179199115,
14.98888031553,
12.95360207229
],
[
17.10515968216,
16.222238441200002,
11.18264774055
],
[
8.900392007870002,
17.761529665879998,
5.8173485964000005
],
[
9.979749043000002,
15.450798918830001,
5.25653739534
],
[
10.321899015889999,
16.55064039563,
7.51003764984
],
[
11.766837981470001,
18.69245255251,
7.86559167614
],
[
11.41269156599,
17.55202849158,
5.49274084106
],
[
13.12444157497,
17.4815209481,
9.585512178
],
[
14.58775885776,
19.6136809165,
9.79653209029
],
[
15.685192579210002,
17.40010177488,
9.40704194298
],
[
14.308729117430001,
18.59433784494,
7.5916579103199995
],
[
15.96895845369,
18.43979170209,
11.62209219666
],
[
17.46012103022,
20.58245054217,
11.91312896312
],
[
18.5363823799,
18.33377109014,
11.44564870955
],
[
17.1316291157,
19.40388869485,
9.58071783438
],
[
18.75572095463,
19.35274902957,
13.73165101539
],
[
20.04322976271,
20.359799319420002,
11.68297930228
],
[
12.88966161538,
19.67743086969,
5.74046976184
],
[
13.13608876074,
20.77702892507,
8.09268798569
],
[
14.649037554360001,
22.924688487799997,
8.28442997987
],
[
15.74420110648,
20.675670362490003,
7.80391080502
],
[
15.98810936932,
21.74858202176,
10.156282490199999
],
[
17.1842822272,
22.69571889167,
8.0573019197
],
[
16.727549558499998,
5.21507108562,
13.396401510579999
],
[
11.087258294529999,
6.68354784416,
7.81748948684
],
[
12.46582788077,
5.45902168262,
9.59584171304
],
[
13.89099150186,
7.572771583190001,
9.90181185444
],
[
14.99953794031,
5.342237610490001,
9.282579512580002
],
[
15.32660107693,
6.36669253187,
11.62979172201
],
[
16.69739176127,
8.56347030374,
11.908361078350001
],
[
16.41531925319,
7.39231164265,
9.60266809634
],
[
18.1718323446,
7.31548043402,
13.71845863278
],
[
11.06304844678,
9.99620115593,
6.29048046033
],
[
12.45350864021,
8.787481511380001,
8.05763000944
],
[
15.00569226882,
8.639518330409999,
7.80571000682
],
[
13.670181815069999,
9.83789785638,
5.97037070949
],
[
15.352509582849999,
9.68865935884,
10.10271919426
],
[
16.75032004481,
11.82883106702,
10.29074107413
],
[
17.79693160718,
9.584448532229999,
9.85379962523
],
[
16.42693998011,
10.704938495570001,
8.1011177753
],
[
18.110220266490003,
10.636251320969999,
12.14195038969
],
[
19.62422741411,
12.697231691099999,
12.42961100689
],
[
19.363052105759998,
11.68841924184,
10.09246903577
],
[
20.96346856571,
11.56115746511,
14.25058844044
],
[
22.13445259839,
12.631507907700001,
12.18040039051
],
[
11.095280617850001,
13.20283914752,
4.69403811965
],
[
12.27484790147,
11.01014133032,
4.21050792767
],
[
12.549718310580001,
12.09247763196,
6.5495708113
],
[
15.038368948570001,
11.88998805291,
6.32158019262
],
[
13.73293162373,
13.08029762963,
4.46987874245
],
[
15.33832763925,
12.98751173445,
8.5321324418
],
[
16.80389921606,
15.09375790516,
8.810209663530001
],
[
17.914027893740002,
12.782307477389999,
8.32744148643
],
[
16.54624822653,
14.02649256448,
6.51742860032
],
[
21.11991974576,
14.813500474189999,
12.69772911748
],
[
22.474141898230002,
16.9674784103,
12.928069282040001
],
[
23.54872046505,
14.67687755633,
12.482311744319999
],
[
22.16328216135,
15.876622358959999,
10.61413172237
],
[
12.53990207723,
15.31974823478,
4.99780159296
],
[
13.9357175419,
17.49686178933,
5.22815234106
],
[
15.088778349590001,
15.218950599820001,
4.73411798563
],
[
15.38431841232,
16.27379086454,
7.01156879115
],
[
17.926950396080002,
16.13169096473,
6.8413695926399996
],
[
16.57141059288,
17.27360201303,
4.98967872601
],
[
18.19375085594,
17.15843193075,
9.11862989444
],
[
19.690088783529998,
19.30067801277,
9.41980040045
],
[
20.7635825375,
17.02465069338,
8.91084854539
],
[
19.41182105808,
18.24414967342,
7.110979982370001
],
[
21.02170978633,
18.136351026750003,
11.166222086469999
],
[
22.24906175305,
19.168277927370003,
9.079068621920001
],
[
15.38983243666,
19.53017149413,
5.55981931758
],
[
17.98477885864,
19.42193892232,
5.280128106
],
[
20.86212058667,
20.34861251764,
7.31806810955
],
[
21.10917745266,
21.436992020620004,
9.56645122246
],
[
16.16546833264,
6.31440984427,
7.301451951750001
],
[
17.51336152819,
5.18121963293,
9.11270840381
],
[
18.98883929844,
7.3182109873400005,
9.29438015968
],
[
21.79587986202,
8.18965967094,
11.4029176668
],
[
21.501720951259998,
7.08251025977,
9.07309950536
],
[
14.74861808222,
7.588837396910001,
5.50639889943
],
[
16.23173187658,
9.67678991873,
5.7539002741
],
[
17.55948988728,
8.512838648379999,
7.49701989564
],
[
19.009260238870002,
10.602479244829999,
7.84771078531
],
[
20.10785814972,
8.38448147526,
7.312178369540001
],
[
20.44805016771,
9.37910139738,
9.57698184476
],
[
21.86437124113,
11.49009957755,
9.922989517980001
],
[
22.99330157762,
9.28057922352,
9.374201218360001
],
[
21.57306988617,
10.383489926920001,
7.56150011309
],
[
24.638888586289998,
12.440400925919999,
11.94786943317
],
[
16.22459857062,
12.934472323740001,
4.16640102472
],
[
17.59228827774,
11.836430048739999,
6.0261406735200005
],
[
19.07068181326,
13.88581085903,
6.3072024535299995
],
[
20.49430023751,
12.751117785009999,
8.080892630360001
],
[
21.9472985688,
14.80559986158,
8.345528756290001
],
[
23.010589790210002,
12.514348119900001,
7.78069051826
],
[
21.66023062984,
13.726099948660002,
6.02080127759
],
[
23.30508208248,
13.65807953708,
10.14924972787
],
[
17.66311861919,
15.04450211,
4.480091858550001
],
[
20.47195838457,
15.99300954834,
6.55214790329
],
[
21.91274860247,
18.08522194501,
6.77295229831
],
[
23.39102042728,
16.864770446370002,
8.6006079456
],
[
3.99866249926,
12.60024942231,
11.676380465089998
],
[
6.89121806604,
13.4725818315,
13.73681049114
],
[
9.68551075569,
14.344120475190001,
15.76354252583
],
[
6.94486073853,
16.752219790239998,
12.15812203881
],
[
11.177451222410001,
16.54318958347,
16.014700513570002
],
[
9.77704250138,
17.67109860835,
14.19933764799
],
[
6.9391085845400005,
20.01795097742,
10.63574860282
],
[
11.1056789459,
19.78192216011,
14.495502139580001
],
[
9.75461068835,
21.00736908963,
12.660109924550001
],
[
8.336448078970001,
22.14212037312,
10.935252201279999
],
[
6.220279839510001,
8.06056165002,
10.630959550970001
],
[
11.90202153789,
9.89408057847,
14.74399836701
],
[
6.5728281404499995,
12.42219194535,
11.373648886929999
],
[
7.650841066,
10.18149777425,
10.89118234072
],
[
10.54546042308,
11.08387156173,
12.96026970249
],
[
10.83671944388,
12.11848138974,
15.311588325439999
],
[
12.19993760535,
14.2832809955,
15.50383832954
],
[
13.370948096880001,
12.03019879083,
15.025658117030002
],
[
14.813410514100001,
14.12934869797,
15.284378044099999
],
[
6.63357766005,
15.620130267059999,
9.848010428850001
],
[
10.51858881502,
14.34086074487,
11.400838001190001
],
[
13.62603786973,
16.36075052095,
15.766521792339999
],
[
14.871530024010001,
17.42181919896,
13.73548225687
],
[
12.30572008765,
20.80720259761,
12.47721047804
],
[
13.72402028305,
19.71484897536,
14.275840766880002
],
[
16.27714055495,
19.50416244458,
13.95604852224
],
[
14.89121011664,
20.66366862813,
12.21715173316
],
[
16.27764856487,
22.75031937453,
12.436331554790002
],
[
11.33260062704,
4.40592241023,
11.60634918091
],
[
10.18554068653,
6.6904906464,
12.18971919748
],
[
11.37179147566,
7.7242802500600005,
10.130421610210002
],
[
14.52958113838,
9.73977785704,
14.46966771844
],
[
15.564021629750002,
7.5211397833,
13.924091523209999
],
[
9.92367744808,
8.85527966862,
8.30371848152
],
[
8.51608779516,
10.04577974906,
6.51008891533
],
[
12.77073966817,
9.892810553670001,
10.41723025244
],
[
15.62618934371,
10.76471962126,
12.46139866928
],
[
15.90237211178,
11.884802118309999,
14.783247425099999
],
[
18.42283157924,
11.685572269580002,
14.44891868827
],
[
8.843590148690001,
14.41982982858,
7.29637185255
],
[
10.00585863618,
12.213267573980001,
6.80207820039
],
[
11.76282152804,
15.351080804950001,
9.36290858118
],
[
14.57279902397,
16.33753023419,
11.40943183567
],
[
18.81136920795,
16.03693123934,
15.26180864505
],
[
21.28818744822,
15.882771395699999,
15.0421208135
],
[
19.942818426960002,
17.15051015106,
13.24062238532
],
[
12.88281935677,
16.44284174896,
7.244168541500001
],
[
21.388789287690003,
19.2030395645,
13.42632117816
],
[
10.39953986533,
19.84759831758,
5.9996712399800005
],
[
17.45995169358,
23.86706805648,
10.37437749898
],
[
18.630332464480002,
21.5903686823,
9.86347827256
],
[
18.86930879768,
22.63303258425,
12.1479988828
],
[
21.42957825085,
22.43462825164,
11.93879933939
],
[
13.83982008596,
4.2607903262099995,
11.43314954881
],
[
16.36089869051,
4.1398575064,
11.0990113157
],
[
13.627138557890001,
6.531441207279999,
7.513741888839999
],
[
17.84318167698,
6.27639906036,
11.43095875603
],
[
19.548872609310003,
9.47588257891,
13.98136964169
],
[
19.28853869239,
8.36415049492,
11.66101845678
],
[
12.25807828234,
7.67399785152,
5.7597212210999995
],
[
13.94545969047,
10.85030870924,
8.34704749428
],
[
20.753538758039998,
10.482567736630001,
11.93986827693
],
[
22.424780267670002,
13.66195840449,
14.52254837605
],
[
13.95303750511,
14.16632229496,
6.7556323351
],
[
18.20457781736,
13.94551260817,
10.58641872288
],
[
19.67395946857,
16.02386056744,
10.94106256474
],
[
20.73881176213,
13.786950011890001,
10.394168718780001
],
[
19.31083821117,
14.962479674999999,
8.59608877402
],
[
16.82015024173,
18.4240910205,
7.3034522408099996
],
[
22.56807081573,
20.1858800066,
11.44523065972
],
[
23.67765973287,
17.938052529540002,
10.92168939477
],
[
18.28881750399,
20.55700242024,
7.59502876781
],
[
18.95082851453,
3.99866249926,
10.93097115935
],
[
20.43267757586,
6.0997174436,
11.13534990029
],
[
18.73311980496,
9.501230157210001,
5.51962832443
],
[
23.29009049807,
10.33065160347,
11.72855202552
],
[
24.41205157347,
11.344708196800001,
9.596471433669999
],
[
14.76683764633,
10.87855088573,
3.99866249926
],
[
20.165988243170002,
11.58372157239,
5.7215516840900005
],
[
24.73983968258,
15.794128956429999,
10.41501829258
],
[
19.035639712320002,
17.134539589200003,
4.748331679850001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1618419396353122914822958321687683811512733448639674501939822403134861150166367994089557401046141659112870321616955534562572672819271404233862177274669217
| 1 |
VASP
|
DFT-PBE
| null |
[[0.10105416956136176, -0.16246910976165851, -0.10581071253401375], [0.045806794378793425, -0.2057577645796869, 0.0860250364303672], [0.5891695809731852, -0.223537979321891, 0.06547471390506297], [0.13795671549535068, -0.18256897481193105, 0.16706881537142848], [0.2532918268336304, -0.14952000001708313, -0.5271638010025557], [0.12577070950984723, 0.36699582959793686, -0.1433030697966115], [0.13737873124656572, 0.13533778864565157, -0.002429179351654919], [0.2747368936586551, 0.15777581595502124, -0.3758568834903411], [0.22357706010739603, 0.03495107776304682, -0.18309707963711092], [-0.15310977585406513, 0.21577890073655628, 0.7846254448054006], [0.24569884158669206, -0.3364469966336872, -0.5284694077709409], [0.04622999814814398, 0.25702558451194674, -0.5677527962955654], [0.22883702530385625, 0.16790905225978667, 0.060956769412336444], [-0.2388499339269351, -0.2972366274714538, -0.13863291592876012], [0.016738917496839735, -0.42412782423939926, 0.13733605091502732], [-0.052790942125232276, 0.27491892784377064, 0.1634188756936032], [0.08016908925495522, 0.09972388019160493, 0.07913293421820994], [0.38958092407381234, -0.012011170892454612, 0.07365288249285294], [-0.10227801521270356, 0.07258690264611699, -0.7961763880264473], [0.2575860852514268, 0.11283085574078618, 0.4450195894170106], [-0.23308089007718563, -0.21948797581350102, -0.646903728243942], [0.0638019534412752, 0.17089770390919784, -0.23390261501451515], [0.014431094268595183, -0.11054771511391322, -0.16276890052415108], [0.5286077331827943, -0.11903081667281482, 0.17343486964185353], [0.24364092969733495, 0.5665608323376619, -0.28697483595121126], [0.08396301077411483, -0.2231086049021975, -0.2619939864797049], [0.1461816781815743, -0.09390187159307889, -0.31059505702210816], [0.12687679858381204, 0.04694887891309182, -0.013830998522748168], [-0.28354395436055896, 0.45948565070421554, 0.004859901365895563], [0.02564316594164426, -0.08771013819484078, -0.7807096529419688], [-0.2578046291177378, -0.23950196597983486, -0.6014538031433131], [-0.14031493236806225, -0.1228041693574981, 0.35282853063150066], [0.16722668117603431, -0.5383907850806001, 0.2967059515419644], [-0.011187903292539388, -0.010553868969806425, 0.0551280759426056], [-0.34749657451437327, 0.48720369782365985, -0.23233167028138524], [0.30224873821247417, -0.5896138677978738, 0.2722686335214951], [0.0746319590139264, 0.43263972216656776, -0.13316674816667465], [0.3244347972995088, -0.3869208595551606, 0.19022880877091744], [-0.16513380226806745, 0.24852602788546405, -0.3763798461069019], [-0.419361511070371, -0.19945290259182893, 0.01448303057564792], [0.07893084541947996, 0.40132675700152226, -0.34754079750849737], [-0.3158287969546111, -0.16573492645563828, -0.09607908272239873], [0.4646047193845129, 0.24490179925073416, 0.10419503058589781], [-0.46305588614844506, 0.05867877099408258, 0.6345315743064278], [0.6069847627339989, -0.28503468063923115, 0.7205463263195568], [0.05966504660722274, -0.035636019951108704, -0.28110089104563246], [-0.1830528566429868, -0.04477115356291007, -0.6179644065774655], [-0.16319313273522543, -0.47420470865547937, 0.4232608478662218], [0.27040972510569655, 0.15873175253730884, 0.0917339164392734], [-0.4337226713017467, 0.36352792410522716, 0.037248102353191294], [-0.06258016467338103, 0.08325904241416233, 0.37019582602159234], [-0.036030941573054295, 0.5981915859953666, 0.2651579874430268], [0.04010819878712539, 0.18622765624440876, -0.36647389542309994], [0.16606197092381197, 0.38480484070840787, -0.20190676454485545], [-0.335870555047488, 0.19031005566709894, -0.47834572925642704], [0.05540472676631228, 0.3135230306098142, 0.08901780184667364], [0.14039206549734848, 0.17540896353071955, 0.10785679734354697], [-0.16625377530530377, 0.03206321340256967, -0.25654787333123386], [-0.24901196659996744, -0.08790914166839929, -0.10872377371672441], [0.06107709709402299, -0.403549733787552, 0.28614488348009126], [-0.4317028117561707, -0.38493493858647065, 0.5695186307353585], [-0.3797685615868777, -0.3550427656628779, 0.2866087106975326], [0.0398120075706662, 0.2170099454799648, -0.5504065839608119], [0.22630860132585304, 0.09273201913223746, 0.23189972475738221], [0.02461883798472288, -0.4231878285038308, -0.060956769412336444], [0.14158094413008054, 0.3705989751773285, -0.04565972721228765], [0.3744006100094167, 0.27764378419102287, -0.2844489830775176], [-0.13245866603982687, -0.016481807065885572, 0.4361328244815109], [0.44691963550176184, -0.19335681427390577, -0.0066180224927601195], [-0.08345290367910177, -0.21272494303768277, -0.07134197393943693], [0.14086000648168506, -0.26087658454677815, 0.16560277169412785], [0.3188308183464319, 0.09858899474937326, 0.15834865799518713], [-0.2799588065113341, 0.08589493855230439, 0.15490903464988234], [-0.14932305342697222, -0.012566015202453693, -0.23543705006644958], [-0.02321192970654171, 0.19956500273972497, -0.22202771265046625], [0.07356186540029518, 0.14990977943040965, 0.2876340670961777], [-0.04997301180197466, 0.12508113933402817, 0.5224005731586988], [-0.1289079709883499, -0.5189887177399372, -0.5248878594677494], [-0.213878854651805, -0.10902510714180268, -0.30202865168357745], [0.19631512689246436, 0.08895609534324464, 0.0012577842282277584], [-0.05164782914921007, -0.29517357337347755, 0.1675768655829939], [-0.31034257457891123, -0.12833770005249356, -0.2658218465757505], [0.00953108367547077, 0.4093475740055683, 0.44833374287200967], [0.25988362406243315, 0.1855128892463562, -0.24731606619739377], [-0.528176816100515, 0.3569397264224577, 0.31342275754174204], [-0.039058159787108596, -0.18895096992907526, 0.3519949786143473], [0.14368102213011413, 0.5040207768915097, -0.4927397996229649], [-0.12479111876791185, -0.33000380923397593, 0.41671687317757644], [-0.23914869624770385, 0.3388905741694756, -0.21222871990594125], [0.06378292726938459, -0.3382668242639808, -0.7794744944316649], [-0.3177936348679628, 0.022973845447478155, 0.44646146471380155], [-0.2580797372788588, 0.37551955460492925, -0.013447903980626468], [0.06786172714604141, -0.21235984622572784, 0.17556374401015395], [-0.05200521264823635, -0.06935091076212792, -0.3271246866281512], [5.959819789517466E-4, 0.02963917625953384, -0.08427617127901699], [-0.1460397532236876, -0.30894492227624437, 0.060744910417230215], [-0.4457425839488537, 0.23033803599976665, 0.1720809261124489], [0.13351179036501512, -0.2294849435898607, -0.2452298721606317], [0.3472266085618714, 0.21984690197511303, -0.28147781493741125], [-0.3283387620831168, 0.22019862904465834, -0.1025520949321007], [0.2010639565521877, -0.19270889598790128, -0.3494876376916823], [0.15697465985216807, 0.20303702199932996, -0.017097843658451746], [0.41344488583325384, -0.3181638738885368, -0.09610273688204651], [-0.33460762861064114, -0.36095784823740934, -0.13095508423960694], [-0.1840797557042177, -0.2782968446856464, 0.18269187359792716], [-0.021868784815237168, 0.1797978385871071, 0.5183089177604944], [0.5636575413513274, -0.26506902723391673, -0.054859138431827555], [0.39132259013309584, 0.20701606302877656, -0.3633536032330402], [0.2211561082895316, 0.24045173191177957, -0.6352196018196612], [-0.22566582524846762, 0.42704397074728134, 0.1067157412509724], [-0.30936555494128537, -0.37434353149374494, 0.11069015429266182], [0.02200505334364287, 0.10313984937726192, -0.13379306917647898], [0.4275016273143797, -0.45518573585693817, 0.36664975895787255], [0.43783386709270367, 0.15863765011957962, 0.3779579899320985], [-0.03805182956035401, 0.1121829374547817, 0.4865346964823172], [-0.3279196720806615, -0.38870263484167294, -0.30116476063557146], [0.6739867125989296, 0.15778095816364035, -0.2853730379663668], [-0.39033477185737, 0.19827482259719698, -0.25172396742567194], [0.43004084993048297, 0.21168210312973268, 0.28991977882736025], [-0.4467509710590559, -0.09705198859312929, 0.16183404699720175], [-0.09264974379433212, 0.1880387421200499, -0.19682986197523458], [-0.09333674286584165, -0.03951221680817364, -0.26091772221573084], [-0.5149196880596566, 0.3551589795776692, -0.036729767724387706], [-0.047160223687336134, -0.22184567846535067, 0.15728113548586545], [0.3564028798426254, 0.03069384324730781, -0.23435204404782303], [0.31253778343839783, -0.017697939404298757, 0.2604518381148419], [-0.09800998205886449, -0.049621798953291274, -0.2655086860708483], [0.2651435892588934, -0.15466272285702826, -0.1434449947544982], [0.14392990502727773, -0.04780917041506444, -0.1861608075323607], [0.1542431186337111, 0.08506190075601291, 0.17631090692250675], [0.04033805551239841, -0.06730791127776614, -0.3958359066380652], [-0.2779188923521438, 0.25333502138603065, -0.10724795984304752], [0.31376574285663494, 0.4945868809589396, -0.04190591492035689], [0.07247120295218762, 0.19066281117836806, -0.2783410676797705], [0.45605271223011556, 0.23470582800081596, -0.6655756019606952], [0.20078576306589532, 0.2449208254226248, -0.32942582498519096], [0.5351187977362775, -0.22670969359814153, -0.36616896245198827], [-0.025042041754073433, -0.09432096159553417, -0.06164891069246505], [0.15731301717930377, -0.11851916691521605, -0.15910970487081144], [-0.1564007893702784, -0.2891577035100121, 0.37347861200401516], [-0.22045985324250778, -0.4587955663075346, 0.31746401929547957], [0.1976711273053166, -0.4452895553695125, 0.037041899787566064], [-0.09459092754803605, 0.47081650739636544, 0.10738782791748658], [8.021845445769841E-4, 0.19421967688018796, -0.02160190418790675], [-0.2895120016838669, -0.16619772523135576, -0.268645947549351], [0.165669106185314, 0.15958895871411, -0.3272398721012187], [-0.14742609266739243, 0.6825855138517606, 0.2334567855272406], [0.19340566525578706, 0.21592391101961445, 0.3362047986077284], [-0.2643948836839549, 5.959819789517466E-4, -0.10894797401251642], [-0.0022990814735921127, -0.49377544043884825, 0.15810388886491877], [0.08193698057819603, -0.0582349983902557, -0.06729402731449462], [0.024342187161016205, -0.12395705252989656, 0.21616970859160664], [0.062001151982872246, -0.031042999212543564, -0.11376416660514979], [-0.075441856871432, 0.1998210847289553, -0.8353985842685046], [-0.3942505637208018, -0.12584372887223821, 0.17190609101940005], [0.028121196275180466, 0.2999260025792343, 0.18296389643387664], [-0.41155769527005026, 0.16501810257413807, -0.24980695205247766], [-0.1155248588363239, 0.2404558456786748, 0.49508567519499064], [0.10274492775531632, -0.3275977698211069, -0.3375165760264565], [0.15740506271358537, -0.02238917632748839, -0.4976686065843562], [0.2370578742231846, -0.35030679152470223, -0.46165257741629717], [0.1657668081490766, 0.033740087633252716, -0.48330590369039483], [-0.3297425850361265, 0.003096123809550014, 0.4392166069903751], [-0.5110064673005342, -0.05363683544307147, 0.5550314863928153], [0.3903928788147656, -0.1306918031583099, -0.19568983432438383], [-0.26150187711485867, -0.08862185178300423, 0.376188555946272], [0.3191270095628911, -0.05019412677259524, -0.08357271713992641], [-0.27576687804505745, -0.15995199864261728, 0.6259898515692687], [-0.5411588359802526, 0.319811951750953, -0.020857826600725403], [0.1737500870302033, 0.08916178368800796, -0.156363765468221], [7.471629123527936E-4, 0.1689050980693031, 0.10292593349870806], [-0.474374915760771, 0.031809188296786965, -0.09938809396877879], [-0.45953655856954445, 0.2501550795759896, 0.26150907620692543], [-0.3210810488381427, 0.2314590374787268, 0.25131361917786904], [-0.735622767769847, -0.10099194883707087, 0.13382495086991728], [-0.5053078717088662, 0.23585202630200958, -0.23097001343905196], [0.12849916540313278, 0.15663887362934195, 0.3578565822192402], [-0.3165075684923301, 0.07897301153015646, 0.45866546842947176], [0.1298649360123613, 0.06173015758864656, -0.39329565558023805], [0.11811704620120374, 0.024503138290793505, -0.10572483765007507], [-0.017677884790684335, -0.5670637403406081, 0.22985209728526326], [-0.4590038257566075, -0.24396180351516575, 0.3370846305024536], [0.076546917503673, -0.5243818661396316, 0.32621657258602116], [-0.6282467669321843, -0.5201925087776645, -0.17281883304928733], [-0.38067976095417927, -0.14214504441559395, 0.3508456949879822], [0.33870956842608385, -0.4294099009329215, 0.7743955349785965], [0.11196285092588493, -0.339555975964785, 0.5186267062531537], [0.19039284522586622, 0.07091619906577686, 0.5846634635602825], [-0.9295575662925377, 0.4061768881710416, -0.11462600076970812], [0.24065896291912858, 0.004103996698890327, 0.2321959159738414], [0.6305664172402528, 0.38141972477446534, 0.4272069787605063], [-0.005006968532401342, -0.11855516237554964, 0.492503772247349], [0.17876991108415236, 0.45831065603475507, -0.053876976585582645], [0.010826920247479744, -0.057675011871637524, 0.606636635210487], [0.42021974568889603, 0.16985589244297158, 0.3866529504861064], [-0.012349013998728382, 0.2883179808425158, -0.33473361272180874], [0.1431750288019963, 0.5918095908782224, 0.5075817563602248], [-0.24009280575016753, 0.1643460159076239, -0.15595187455783244], [-0.3950198381302167, -0.20419864692638087, 0.23507760968397565], [-0.23036683236803351, -0.18082576609006185, -0.5023037934335978], [-0.26758459569037224, -0.1392808342147646, 0.9683313619430111], [0.4623395764878067, -0.7145484541862582, 0.7283496278990157], [-0.2915657998063288, -0.40665151402658295, -0.3115535647087053], [-0.17623274535149672, 0.17717685485396037, -0.04251012443309917], [0.300656710424006, -0.3856898148117521, -0.038331051488370224], [-0.010308071397814245, 0.44102563598256866, -0.8474976869283457], [0.34520263524940026, -0.26879507159930444, 0.646903728243942], [0.3170757825447388, 0.4122765760349981, 0.769832339050022], [-0.270597929941155, 0.5106305718504792, -0.5055948069498111], [-0.24110684928985077, -0.2427287018883096, -0.695607642958727], [-0.33115874928982203, 0.36054852843133034, -0.035626763975594354], [-0.4107236290320349, -0.23687481159634524, -0.07755016240525613], [-0.5734164248686237, -0.08667809692499077, 0.35885982712082337], [0.38293976164226634, 0.199116087927279, 0.023872189293231993], [-0.13022694749914476, -0.0655317924207348, 0.443255811860665], [-0.09349306600786178, 0.2821519584873731, 0.19354296222591658], [-0.040651216017300575, 0.081224784684453, 0.566447703748042], [-0.08608777137552001, -0.06527005400202346, 0.19971309834795456], [-0.1278260502948948, 0.17671868406600005, -0.16636793233664743], [0.010143006501141675, 0.07461087595858815, -0.3908037412834303], [0.19629764338315947, 0.31665103611280254, 0.5274054848076526], [-0.030685101492655367, 0.07482890560403728, -0.09282869265427622], [0.1198998499294399, -0.0032868997493180016, -0.20704074563014815], [-0.043833214710789284, -0.5302784367631344, -0.16727193261188225], [0.06596579482818542, -0.6924395282285098, 0.12027214583346152], [0.15847567054807848, 0.11680578300333752, 0.1289758481421218], [0.24105491298279802, -0.3778947407660838, 0.3758198595882837], [0.03362593060190907, 0.1432526761521445, 0.08212210008848303], [-0.28921066825878866, 0.3422828891954848, -0.1877728899344433], [-0.3054379359980296, 0.021201840357342072, -0.3692440032062001], [0.11471084721192301, -0.16823506828623655, 0.11706597875946312], [0.109242108345528, -0.316867008874804, -0.07724471521328258], [0.237638943797141, -0.09763717193398096, -0.07810809204042665], [-0.6885525327333448, -0.5453816176982437, 0.5961115626089475], [-0.37304975180518357, 0.4707614857641413, 0.2571238006965712], [0.700487598938237, -0.4604498148202936, 0.0682191106450677], [0.19756674047034922, -0.02238094879369786, -0.6655267509788139], [0.03920008474499529, -0.3288828077550158, -0.16048010346779715], [0.37075169877331526, 0.22443889427195438, -0.5594995514619368], [-0.11189805909728448, 0.5609815359859566, -0.19586569785915647], [0.44478973269173755, -0.005306245074031987, -0.7885515210860707], [-0.0488880057833481, 0.038176785229797734, -0.08691206741715905], [0.38844192486468543, -0.25636789602956594, -0.0860749158539723], [-0.16436092831261925, 0.06509676157156036, 0.048684888542894315], [0.36347701623989825, -0.32485080197679267, 0.19110864066564257], [0.001746808267902574, 0.16390275752465894, 0.0396947652141511], [0.2015077291560146, -0.08512412148030382, -0.14853989505428586], [0.21818082638253006, 0.40054771239573117, 0.14220109448954196], [-0.0646910413115147, -0.5905605484046471, 0.12468313238691113], [0.13213573533854844, 0.1317937784653794, 0.20862711698913533]]
| null |
[]
| null | null | null | -633.59487 | null | 1.120192 | 0.489161 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:08:08 |
8677821536308717939080214020132007106238610240882253048379163600093161613723557687227978234877346842621386815661187390755057990504579294058166768780260238
|
PO_8677821536308717939080214
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
3414093831089161727388604396820338539596093098599649961044732288214388542102179221081208695164085385298909035171094347087323996952152482791864889774709047
|
CO_3414093831089161727388604
|
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 |
[
[
7.536718754180001,
0,
0
],
[
0,
7.536718754180001,
0
],
[
0,
0,
7.536718754180001
]
] |
[
[
7.47140772884,
0.00050800992,
0.30082124919000003
],
[
1.92280167189,
1.74891940146,
7.34579169258
],
[
2.02394856367,
7.4742599928699995,
1.84796016878
],
[
7.53382944776,
2.05792172707,
1.90514832717
],
[
0.08721895314,
0.00527060292,
3.7733283491200003
],
[
1.82653908382,
1.96068016155,
3.84127996769
],
[
1.96652227563,
7.36695877258,
5.65745776585
],
[
0.10772985366000001,
1.71912144459,
5.74044859476
],
[
7.47459866615,
3.99307968191,
7.4701800382000005
],
[
1.8694923809100001,
5.52359186016,
0.019299085190000002
],
[
1.921441687,
3.73637062744,
1.93097216477
],
[
0.20945884014000002,
5.64105857062,
1.94060847794
],
[
7.45716757577,
3.7176800958,
3.73074018416
],
[
1.73956884387,
5.36026137911,
3.92508043741
],
[
1.77331975293,
3.8808782826,
5.86958894984
],
[
7.451341337,
5.83247247506,
5.5466904362100005
],
[
3.57609878945,
0.07446049567,
7.32461932081
],
[
5.67159208352,
1.95136135458,
7.388337523380001
],
[
5.65667987566,
0.047959311510000005,
1.83809101773
],
[
3.73937106103,
1.83533929733,
1.82727993162
],
[
3.8792378339,
0.01839948429,
3.68486053826
],
[
5.7794595232,
1.9036613398,
3.83773977356
],
[
5.68485855091,
7.41730996413,
5.705131321780001
],
[
3.81596943178,
2.14968101887,
5.70830109201
],
[
3.8151280403500003,
3.83388207323,
7.480350820140001
],
[
5.56652928194,
5.6967121157100005,
0.07222736873
],
[
5.50948929311,
3.63601220939,
1.87324953761
],
[
3.58508950668,
5.512251597050001,
1.9992624566200001
],
[
3.7635809087800003,
3.75943745287,
3.76817945691
],
[
5.675259280130001,
5.641788834880001,
3.71488074947
],
[
5.81897846156,
3.88770995767,
5.670988821740001
],
[
3.75053140396,
5.6657923036,
5.38531791006
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6111556076297063212251010375716734178363372657176687735956566052550281604941210341848204484172525702117612209530965356683750621677617448581159825989173794
| 1 |
VASP
|
DFT-PBE
| null |
[[0.4654079323708137, 0.037411110366416235, -0.8888374446797414], [-0.37188761265727077, 0.7302357900204953, 0.7978486342693731], [-0.32441371424417054, 0.30173863111746113, 0.1828991046052762], [0.06001883056021567, -0.5403566514356756, -0.35939770214237954], [-0.07734704516480234, 0.1426680070321547, -0.37210101431496273], [0.30937686780024737, -0.19215508011962604, -0.04725484032592727], [-0.6908726972622752, 0.3181330206368223, -0.7249845665786876], [-0.44366975965450123, 0.19672187559423385, -0.23855477115219975], [-0.1673989451647736, -0.6097044768726321, 0.6234233752474843], [0.287172810983046, 0.9463761880229732, 0.2552036999982055], [-0.21263084061995352, -0.41179783641256146, -0.31965665705065666], [-0.6479136580167301, -0.041652918256297994, 0.05455009169382065], [0.07220792187089056, 0.18127776622767924, 0.21088866033980813], [0.40504148850794797, 0.7760893784977224, -0.4972047793669149], [0.23943306038433915, -0.8064566914977184, -0.7984713557331441], [0.36796102215573884, -0.6212034837866259, 0.6256077854688709], [1.3961991145110695, -0.5900087894198195, 0.7304913577888638], [0.09597418166656944, -0.1969738438165689, 0.4197019252809543], [-0.3702277077150307, 0.023136853460703093, 0.3759499574663465], [-0.022765071777543375, 0.04319918038805633, 0.019790818312265635], [-0.20633677727019564, 0.1844926750563301, 0.21272082927078748], [-0.4395935308821539, -0.2669978696869348, 0.04839589641850183], [-0.45588661889171916, 0.7078157604412926, -0.1070119324674316], [-0.04563401616919223, -0.6407407912139708, -0.5449568712663074], [-0.09732401142907879, 0.033397102318359864, 0.2797778007679424], [-0.015306812396425055, 0.051570181799061914, 0.0577721996145382], [0.3211669237220814, 0.4255846119411855, -0.039937991681833734], [0.6642046891428476, 0.4902237169456474, -0.22806466556926994], [0.15772387964796852, -0.38016554009227094, 0.062386817629303495], [0.02567710451853021, 0.06379115480317513, -0.32156904443609374], [-0.5729196875160202, -0.18870568657794498, -0.24366972606560183], [0.29456782119814956, -0.16694488814370856, 0.7742654371005336]]
| null |
[]
| null | null | null | -115.730188 | null | 1.682587 | 0.671225 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:46:47 |
11800851124314853892030270340967711016420161660261662439127297166766106918944917491747723366319197785178697254299945065995061944888825456818552328290354313
|
PO_1180085112431485389203027
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
3416458677943560129418211101424912938870460355226263005772418832014263228986314760639943293608961573757949791718585383854419082171192564283782341022464232
|
CO_3416458677943560129418211
|
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 |
[
[
8.35184712967,
0,
0
],
[
-1.67036836758,
5.01110510274,
0
],
[
0,
0,
18.724483636320002
]
] |
[
[
4.19858027809,
1.3210586298800002,
5.23426962718
],
[
6.08175188445,
2.95612030802,
5.86999112436
],
[
7.12597156678,
0.7394825233400001,
6.13918875603
],
[
0.39127876557,
2.6907010001300002,
6.48715967592
],
[
-0.5948478657,
4.97835962998,
6.27494911538
],
[
2.5986294939000003,
1.9581718625700002,
7.001059335930001
],
[
1.81328849174,
4.534819343890001,
7.14591095614
],
[
5.03031951961,
1.4726413815300001,
7.834650696950001
],
[
4.32586851367,
3.94433189667,
7.84257247664
],
[
7.63813023446,
1.35864078042,
8.3365486226
],
[
6.60011250657,
3.5422102943700002,
8.24167777004
],
[
0.83450154546,
3.0549599880800002,
8.96964011009
],
[
2.5470294446299997,
4.984138242819999,
9.659062489230001
],
[
5.780761298620001,
2.07353774034,
10.23478060638
],
[
-0.84838185817,
4.04733090795,
10.905052069889999
],
[
-0.12483814607,
1.55533057955,
10.96202855748
],
[
1.5263422634900001,
3.43575046551,
11.70227838747
],
[
2.1885702366,
1.01443760077,
11.52743830667
],
[
3.99693738224,
3.02134137327,
12.02557907562
],
[
4.8309997107900005,
0.4935104702,
12.17612993212
],
[
6.63269922623,
2.58764907115,
12.979960378660001
],
[
5.75122263848,
4.90659264524,
12.81680981779
],
[
0.78605009934,
2.04062822271,
13.40650879128
],
[
-0.102131161,
4.57131138981,
13.247671022959999
],
[
6.35976031317,
4.5225212704099995,
3.9432682509
],
[
-0.67282209665,
2.11886175039,
4.0949991721100005
],
[
1.1725821472200002,
4.44620865524,
4.555668917689999
],
[
1.83360888854,
1.75118957079,
4.3916610900799995
],
[
3.68008736172,
3.74411777872,
5.43948975955
],
[
1.52206122156,
0.5059990474,
8.998120416230002
],
[
3.5437925336,
2.4123591899,
9.7081224889
],
[
4.82428974643,
4.80102183374,
10.33433996716
],
[
3.08285819952,
1.33571154101,
14.33629923913
],
[
2.19429063997,
3.83815253162,
14.29011796234
],
[
5.7106823885099995,
0.7193790891099999,
14.52483971246
],
[
5.073008228200001,
3.32314159991,
14.71607898849
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7804030616362160686553024817345072688825780832244037248808315022233114769881369167276498505156096234082825465173120769130073022750342575970630762774267082
| 1 |
VASP
|
DFT-PBE
| null |
[[0.7105267328252731, -0.28025396928606944, 0.23278109931469307], [-0.2531709849310819, 0.26767201323689666, 0.17393006433187122], [-0.9389235850713358, -0.7990143729633193, -0.5129718194347479], [-0.8199462473681596, -0.29989772043182933, -0.16653505411676764], [-0.09615570163082307, 0.23062085747381625, 0.6444143850514439], [0.25391506251826323, 0.10272384469997808, 0.7728384742087381], [0.3498285661231275, 0.323064912923385, 0.25713099978863796], [0.3643465637173852, -0.10144909118330735, -0.5325327810217405], [-0.592894596896849, 0.5188066835548216, -0.045221096817079844], [-0.48631666683686803, -0.8805852282878367, 0.6433514905298794], [0.725302355071347, 0.516414528105224, 0.33204063806799483], [0.4580998254813726, 0.43287780642563123, 0.5427806885787114], [-0.8610083258541248, -0.40018158714205243, 0.005874973347302592], [0.8346257103130564, 0.6055588282839272, 0.4365807108522331], [-0.564349682631456, -0.43957553315198716, -0.16644095169903841], [-0.21017697866692703, 0.14332980928143071, -0.07647286969955819], [0.3448190264864166, 0.7992365163756637, -1.0393694313530601], [1.187208443372565, 0.3245520396560239, -0.48597573840542274], [0.29712761264872917, -0.07848912969910073, 0.4755067158778312], [-0.2000067184601042, 0.18245173245541596, -0.3190689026054955], [0.18655212960827294, -0.577463857272704, -0.6290628354400328], [0.0156739660918276, 0.43651180525673733, -0.1409078290218425], [-0.6243736554002908, -0.7378945955377579, 0.3202598381216751], [-0.2220369686259806, -0.5016826146324125, 0.7349666219500519], [0.21953785523710614, 0.0654330620152484, 0.3324859533344074], [-0.09161975940792975, 0.33085793008560566, 0.014643981705425227], [-0.016469979986061683, -0.7986045389363784, -0.17041176519469448], [0.08920703512385592, 0.31220456831988125, 0.07479702391059896], [-0.12424295932911761, 0.4872684896522603, -0.36799393229090094], [0.507956623368556, -0.019347045708438752, -0.17168908981567477], [-1.550624781550758, 0.23385890624125294, -0.4700508325329839], [1.1482721539297285, -0.7722733454815008, -0.08500482224034109], [0.05697104351168503, 0.14910708066497075, -0.29939172710371154], [0.2919015860291549, 0.11474992799742803, -0.131324809039319], [0.03396017416214948, 0.1432341642011158, 0.025196822233507835], [-0.42351178764683306, -0.03382082030857233, -0.20915470759345325]]
| null |
[]
| null | null | null | -96.52709 | null | 1.637093 | 0.757913 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:02:01 |
5072506335092893401045062700447890454952314024058010943860289571697024708555949849090268057697314558050169880086441943108438317740150441228891353667725436
|
PO_5072506335092893401045062
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3422484011171432299869183989783454533514478731944293695875934014769122088408343456665165017142301490502895518966602331172901352550561236353549210297987107
|
CO_3422484011171432299869183
|
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 |
[
[
8.26706239073,
0,
0
],
[
-1.6534135365,
4.9602353177300005,
0
],
[
0,
0,
18.57856307857
]
] |
[
[
-0.5680185917999999,
3.04566234819,
4.1533515199
],
[
2.5992115886000002,
0.043688853119999996,
4.93553862714
],
[
1.7862475470399999,
2.34095204552,
4.82169148736
],
[
3.3322910702399997,
4.051379112,
5.465149552280001
],
[
5.811480023470001,
3.45141939648,
5.91499762821
],
[
6.77340739053,
1.1368574079500002,
5.77353803257
],
[
0.07897966725,
2.80794016448,
6.41128098589
],
[
0.72172863499,
0.3429596137,
6.73439117032
],
[
2.65448941802,
2.02231869851,
7.00764229781
],
[
1.70571209941,
4.739542049880001,
7.03969984047
],
[
5.08269745907,
1.5871817431800002,
7.63155256435
],
[
4.19232011418,
4.18661029435,
7.7148873583099995
],
[
7.433349319,
1.20906890137,
8.407209627410001
],
[
6.4544512455500005,
3.60031922074,
8.266972430640001
],
[
1.64505783167,
0.6604605219299999,
9.00695767213
],
[
2.3701202817600002,
4.774478315420001,
9.649992395449999
],
[
3.4255426411800003,
2.1545917814299997,
9.84097237475
],
[
4.82929046908,
4.19456911643,
10.23437843186
],
[
5.886612573930001,
1.57828098604,
10.12771222397
],
[
-0.8117786850800001,
3.74201165426,
10.767799431399999
],
[
-0.12210759275000001,
1.0203379243200001,
10.87505831753
],
[
1.61084124685,
3.10098251177,
11.43456774317
],
[
2.42572090915,
0.54822208023,
11.402182110770001
],
[
4.11191166903,
2.36983981795,
11.96740135624
],
[
4.98697992331,
0.16862225105,
11.9269087322
],
[
6.65207768797,
2.03176979973,
12.543500480830001
],
[
5.64851996632,
4.67287103965,
12.62947057625
],
[
0.71128797278,
1.46759832472,
13.274860137220001
],
[
2.38548229007,
3.4312312939300003,
13.65332752762
],
[
4.887870362979999,
2.8303296433500003,
14.29421908409
],
[
0.28005105194,
0.51004195968,
4.03530800651
],
[
4.4720377846099995,
1.47713938603,
5.10869063331
],
[
0.83343789969,
3.0004124229199998,
8.880071611069999
],
[
-0.06772936422999999,
3.97043090631,
13.128410402470001
],
[
3.07358172671,
0.81677940773,
13.93473856445
],
[
5.63431156387,
0.5696378734199999,
14.41417821822
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7725793765864486608562552378862507520487688116754031171445452295154329612585181502599538698206448720927755330543610466029319708303877706799361678854895444
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.1791118679573214, -0.02253984304002753, -0.06889016886985806], [-0.7193183669013198, -0.8965723548845664, -1.1133652991608058], [-0.07065806019309886, 0.15712069857695005, -0.7519744769576698], [0.7385713101920293, -0.1705619176863717, -0.5048856963812395], [-0.026819189052828592, 0.2956805951433192, -0.5352344974302068], [-0.12860869444671927, -0.791730434454388, -0.03661406803045834], [0.015218880629038733, 0.627895554083501, 1.1095410386107938], [0.5021155885981393, -0.053207975244239925, -0.5370476401892956], [-0.20660211523494038, 0.9843174600980169, 0.6773805702875245], [0.13298985619017817, -0.8310595886357223, 1.779876783090174], [-0.3748135293615291, 0.27402778309008347, 0.509106421215783], [-0.3820995247539081, -0.20272694681959924, 0.49093848394370004], [0.24824886284089545, -0.36997779637614325, -0.4219094754411267], [0.714829732997722, -0.1906386427978584, 0.8694914274130264], [0.0021679551538054905, -0.7244086392133502, -0.0782721284953754], [0.5416524880076846, -0.30338979430504875, -0.6845956032009602], [-0.4517677097878335, 0.816342587567906, -1.9352275334604359], [0.592602519447285, -0.6360886350762862, -0.41424449927352125], [-0.7245104549440081, 1.1568894671335883, 0.13797008523776028], [-0.4885838666170218, -0.6817097957239308, -0.5929367630075254], [0.8033693094428209, 0.8971482822499037, -0.7064186223594876], [0.05585004203272489, -0.44713560826376336, -0.6525796981176861], [-0.041569100255806936, 0.4789195997383168, 0.18939011454514498], [0.2374635944832303, 1.1639564044387944, 1.078858508222448], [-0.37922451591497874, -0.8745585597862711, 0.2422407062903586], [-0.4995007755153355, 0.814687310613423, 0.3196525432837614], [0.22495671467989606, -1.4063750311473733, 0.7022554902614778], [0.23542265188231615, 0.11122083022215122, -0.14884277114194988], [0.5357188934821244, -0.1347207236113616, 0.560059537980555], [-0.41076990890960674, 0.5979355040061363, -0.325673041134984], [-0.1485537790175574, -0.14270194560904068, 0.21231510901074183], [-0.3033450570900627, 0.8237514817462812, -0.15274467904211023], [-0.008186910342442413, 0.19270992442962512, 0.03854291048347646], [-0.616878372117115, -0.4763844908891088, 0.6277418020457903], [0.3372970037184217, 0.7518706043435643, 0.22108308892714065], [0.24244690885598383, -0.7879874208005573, -0.10498795915496044]]
| null |
[]
| null | null | null | -110.852027 | null | 2.148398 | 0.949621 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:49:27 |
6579788463283605482433078194413609561631035498076094374705459312264469141923517172189305497765486696246565269789025816630463117023376617543946820047997688
|
PO_6579788463283605482433078
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
343091373036424176375354822508419393793475507232130529327056644705210864795829778217314988530660736826105576076756640427852119518751990895969185738269507
|
CO_3430913730364241763753548
|
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 |
[
[
8.211456471570001,
0,
0
],
[
0,
3.6722767092,
0
],
[
0,
0,
21.9644439036
]
] |
[
[
2.5311594264,
3.4340623908800003,
4.8128277726099995
],
[
6.6385625073900005,
1.50805919814,
4.60883003911
],
[
5.0310286167900005,
3.4958226385500004,
5.3654790643300005
],
[
7.2741199597,
3.52712874987,
6.5488299635
],
[
0.65838085632,
1.73959001095,
5.6064186442
],
[
3.20451070005,
1.69748868883,
6.3489386435199995
],
[
4.0583324977799995,
3.48287896913,
7.96727832846
],
[
5.56414798544,
1.72033855169,
7.116520465560001
],
[
8.11670203795,
1.62336157467,
8.05601072782
],
[
6.51350210698,
3.5649119876700004,
9.01179964168
],
[
0.9063214478999999,
3.46863881606,
9.81937136961
],
[
5.0199794010300005,
1.7610587218400002,
9.825620949980001
],
[
3.22848770992,
3.51132752465,
10.42951245061
],
[
5.85648123555,
3.66182017168,
11.474361853569999
],
[
7.380061195100001,
1.72298972846,
10.51357750883
],
[
1.61347125654,
1.90105249719,
11.601221455780001
],
[
8.20503226279,
0.09314044377,
12.26160260116
],
[
2.4668697126700003,
0.09733152561000001,
12.99324801313
],
[
4.1271519666300005,
1.73937834015,
12.14653835428
],
[
6.5610010345,
1.90788946403,
13.06272895323
],
[
4.91974798546,
0.015340841229999999,
13.92264157823
],
[
7.30879163674,
0.27528845894000004,
14.723169960289999
],
[
0.91549737708,
2.14658004165,
14.12677160598
],
[
3.3820019576200004,
2.0902809006200003,
14.75245990724
],
[
1.86109963369,
0.22312748205000002,
15.645959396430001
],
[
4.23843259796,
0.26653057959,
16.24146873338
],
[
5.79015948214,
1.92575977132,
15.43772824693
],
[
0.00131235896,
2.16298982042,
16.49188058155
],
[
6.6237984690900005,
0.31273831523,
17.358990013750002
],
[
2.57178963646,
2.14794002654,
17.28392096453
],
[
0.07081975791,
3.21239014558,
4.06700041704
],
[
3.9102476061000004,
1.56196116736,
3.8944781315
],
[
1.5416301870200002,
3.4475299455300004,
7.16195031101
],
[
2.5183004253,
1.75849221339,
8.76961120409
],
[
0.7241998915800001,
0.41976965525000004,
17.934697547360003
],
[
4.9160596217700006,
2.15641215031,
17.83403220665
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3930881737101830558513562029010649329868746374473150467186050463681761928340880931395832570234096296277268195216591388584633477877257052505724217234626926
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.4371165289903416, 0.19045712283360475, -0.24685481008426197], [-0.4763736922510087, 0.059142083990661974, 0.2649898372211828], [-0.36218580765564645, -0.2612169987573615, 0.0659087163125136], [-0.3079118525646706, -0.08677014245927236, -0.25242690734390055], [0.8072434494164383, -1.5683720861578, 0.6159435185901657], [0.1424566622579104, -0.4688125886975087, 0.04770118403406369], [0.4342399774888264, 0.5325235250462261, -0.042781118827324854], [0.6275427985722317, -0.2991680410287814, 0.3004638776007904], [-0.022958933042482813, 0.2757478518731668, 0.33760553623556666], [0.07336080504328903, -0.06315609203871834, -0.45465968791520595], [-0.7363545040563425, 0.5226566551479292, -0.3844577416266197], [-0.5016255361167407, -0.1363580028356777, -0.5067538607725525], [0.7243114514704496, 0.4634718908257288, 0.5942783652362443], [-0.5752048850263408, -0.16274781746881284, -0.14606906381281637], [0.5142548004852091, 0.25333707826947827, 0.3283958405987886], [-0.06263312942215758, -0.2579928339531963, -0.43563968667494085], [0.14062603598951676, -0.19013882012008348, 0.262716981011548], [0.21332966677128692, -0.04873991017511851, 0.45117584157577706], [-0.018820997766706538, 0.4214847290091905, 0.2734878511850798], [0.24646194534576402, 0.08567588046513146, -0.21605863688543445], [0.19854478854969884, 0.6086945470998442, -0.8494702381546259], [0.9045834016922362, -0.7679806297262901, 0.18060208001513173], [-0.4256746005920195, -0.5005646984786238, -0.3599057523539449], [-0.5117937394401159, -0.6709085865195464, -0.33296880672373935], [-0.613670662380531, 0.35510087262027357, -0.29088497138516217], [-0.20701811991222419, -0.20783573108265843, 0.9265992536739792], [0.33320586254107903, 0.7902782747403588, 0.38694297105222264], [-0.17833693711842555, 0.1810638503491254, -0.3556387476418297], [-0.5005538998405238, -0.046961734434639524, -0.5429498672422793], [-0.5156838202604523, -0.10366281199382268, -0.34798457011232425], [-0.36387296630356764, 1.5192069153298833, -0.8992385900535611], [0.4821036553152532, 0.2072536330669782, 0.144382933606619], [-0.1206840367438501, 0.6305597323690479, 0.19174113232578982], [-0.1868966575857515, -0.750105284124633, 0.8429704864601048], [0.7940845375602043, -0.38208255546546516, 0.2719467312619405], [0.4890224970122296, -0.12307670641430953, 0.17688991961301553]]
| null |
[]
| null | null | null | -113.024539 | null | 1.868373 | 0.747551 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:29 |
12504749219780937098974348559142057139634288711102163271244057168037069819611803800222923156924893674576146530566577001082507093873005283601760495934600178
|
PO_1250474921978093709897434
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3447169863684892520814197582411806710388294278145980047775217475360469164672818287223589383077942976367616305478070887057319471427867193786246183355141136
|
CO_3447169863684892520814197
|
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
|
Cu17Zn11
|
Cu17Zn11
|
A17B11
|
[
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
] |
[
"Cu",
"Zn"
] |
[
0.6071428571428571,
0.39285714285714285
] | 2 | 28 |
[
[
7.54556659362,
0,
0
],
[
0,
7.54556659362,
0
],
[
0,
0,
7.54556659362
]
] |
[
[
1.62869038706,
0.39482954324,
6.19397974261
],
[
7.31598844394,
1.3507507513500001,
5.210837669620001
],
[
3.67301226523,
4.78833216928,
1.67042128528
],
[
5.0315207514,
4.48419827207,
6.92314860622
],
[
5.85768246734,
3.2616618160499997,
1.0752717886899998
],
[
1.39882119003,
6.018859198,
0.11105837699
],
[
6.80506805044,
6.97848993688,
6.715732389299999
],
[
3.6801879053500004,
0.22073031024,
4.0989521243
],
[
3.62130108879,
2.71521247877,
0.2916294447
],
[
0.9909421419700001,
3.91998975467,
1.19888753589
],
[
1.4395413601800002,
0.9509786949300001,
3.73387820377
],
[
3.0320519157500003,
2.1535281356600002,
5.18404014634
],
[
3.5433109825300004,
2.48768753585,
2.77023101146
],
[
5.13986974215,
2.13756815734,
6.01568942777
],
[
1.24945039824,
2.64809166809,
6.65092937388
],
[
4.21113235653,
6.695030985060001,
6.39549034421
],
[
2.52676196553,
4.67136817697,
6.38761089868
],
[
7.23821000848,
1.22286983753,
0.56005976972
],
[
6.4958487622600005,
2.02165193549,
2.9904109776200003
],
[
5.7337492139399995,
6.81079903735,
4.02135890079
],
[
4.59031942765,
4.78951752576,
4.45084953753
],
[
4.87633959615,
7.41203936121,
1.1709416985199999
],
[
6.73312114552,
5.53131255259,
1.80389030822
],
[
2.5407692807199997,
0.40450819057000004,
1.03683766318
],
[
1.93526908201,
6.23459936913,
2.5298894016
],
[
7.132289940160001,
4.4734612707400006,
6.13282804849
],
[
1.9222195771900001,
3.82099132151,
4.01419913598
],
[
0.5005273572200001,
6.33857206609,
4.8496690753500005
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6348447489939660072153593657035411858563528451752871252702538772793627309427208511263021587482384024941933918608903406527468041906817652319669901233325348
| 1 |
VASP
|
DFT-PBE
| null |
[[1.3832602891837322, -0.6720115902683398, 0.6380673569529094], [-1.6053327390491845, 0.5168377318745746, 0.1134011266766425], [0.34030365309799965, -0.14730113699794872, -0.2303956287363004], [-1.4469563131274543, 0.8201365090870656, -0.28620299043748687], [0.5093254793029559, -0.3992487904985507, 0.5718336530556698], [-1.0687473834147445, 0.8687062121568926, 0.9228834937258296], [-1.271567404210349, -0.6705455465910392, 0.42379563756260646], [-0.41804150611785235, -0.43194552400299147, -0.3995475528193195], [-1.0059975258569338, -0.5080424982524947, -0.16854874301200062], [0.20635477500036248, -0.5406698119405778, 0.4236768525435056], [0.3077226192874883, 0.1301050771548725, -1.3605199000075605], [0.021114937031679566, 0.47203572505995, 0.46156773097408227], [0.4225357964509311, -0.2999820526531823, -0.3281788393950633], [1.201242044914905, -0.18998198275720143, 0.14250911278582507], [-0.33410574904941864, 0.5627057185359352, 0.5863444515578607], [-0.4158828069395612, 0.5861835004280834, -0.2707917912060945], [1.1504473081756008, -0.9427216203573908, -1.1177552026589173], [0.32721364683726134, 0.6737727967203757, 0.40824354181505107], [0.03398074299662581, -0.20565183508213378, 0.49394873286931135], [1.2138024036878778, 0.6451116685401915, -0.21463270243536264], [-0.8168496093377476, -0.9797213540342803, -0.038377845586803884], [0.8702123650614219, 0.0545778596203637, 0.23288188660362713], [-0.12543080952012584, 0.1899166767077391, 0.005834864120073743], [-0.13898207189399586, 1.5720760190261256, -0.27804179113813987], [-0.6955814176947697, -0.6283208147362991, 1.2022092943561544], [1.0881314530252406, -0.7977787002321536, -0.049276756754950794], [-0.8479615141457869, 0.8976506760319881, -0.48176375532553173], [1.1157883078621178, -0.575893426760436, -1.40316217920217]]
| null |
[]
| null | null | null | -68.040851 | null | 1.88295 | 1.155611 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:45:26 |
1319470896723065983513501573994533959140124003683439464583879484605102164014923529639817280417499429733910952262689183836088829484936050901869260426715658
|
PO_1319470896723065983513501
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
3447454303541157931238190622793915459457644580690788946037186427221637457409703876567796315232358800453392824505665498236366121811429807615991157327338811
|
CO_3447454303541157931238190
|
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 |
[
[
7.37754760435,
0,
0
],
[
0,
7.37754760435,
0
],
[
0,
0,
19.28583459792
]
] |
[
[
1.85011921094,
7.259710469990001,
8.696029142239999
],
[
7.31557039411,
1.73048816655,
8.92287144683
],
[
1.8392604988999999,
1.81652176321,
7.219641187550001
],
[
6.947527790610001,
7.31023099818,
10.66172060998
],
[
1.83004223556,
7.13154909236,
12.43102920125
],
[
1.9266382051400002,
1.4910620329,
10.59374782433
],
[
1.8318996468300002,
3.76720047946,
8.875901696309999
],
[
7.359428583870001,
5.66111967069,
8.74343810967
],
[
1.93132142159,
5.44191868198,
7.026560375560001
],
[
7.29932995198,
3.65605214238,
10.73230223824
],
[
1.80574771949,
4.19326204924,
12.51699929667
],
[
2.10326161243,
5.49609053147,
10.524970689640002
],
[
5.34404210406,
0.35264884456999995,
8.73180150744
],
[
3.74725050656,
7.36213797011,
10.67601897252
],
[
5.64150837107,
0.47215817825,
12.630158506350002
],
[
5.42433942204,
1.9703905595,
10.62084168673
],
[
5.6605005336,
3.44359816042,
8.53068778859
],
[
4.07741991217,
5.53818127005,
8.54599158743
],
[
5.47760108709,
5.17936751343,
6.66216909336
],
[
3.66264039603,
3.70527089515,
11.032901233090001
],
[
7.37495992882,
7.36941944563,
6.93854765692
],
[
0.43242227732,
1.6832114933700002,
12.405639288789999
],
[
0.0950401892,
3.63175762631,
6.95221100706
],
[
7.07275223589,
5.8990111910400005,
12.637662236210002
],
[
3.85764212053,
7.30817779142,
6.54663917072
],
[
3.61303005228,
2.03399234313,
8.82910128243
],
[
5.1887392381,
1.97951886275,
6.49782788424
],
[
3.4352212885099997,
1.77660065033,
12.37065010555
],
[
3.6591795784500003,
3.85610221546,
6.9226405963
],
[
5.62625219816,
3.36255999464,
12.78801200545
],
[
3.8880221721,
5.5718475107900005,
12.63305839631
],
[
5.49055004828,
5.321779627670001,
10.63433040846
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
456313415882306317100935943594089093286091017996368084405072548781226501090092658696868700775900268884114809306401896681391085745406412695517448375407847
| 1 |
VASP
|
DFT-PBE
| null |
[[0.5234984346988731, -0.03218096997994668, 0.3072737044750423], [0.8393704262058846, 0.1451928314641246, -0.04819020807373851], [-0.08760009493039239, 0.10207592641397359, -0.5797716805009486], [0.8959995128444006, 0.1887437389217262, -0.5742916287755916], [0.3566106250708364, -0.5986014200223075, -0.10213403337136924], [-0.8480453321462779, 0.8103565425144312, -0.9256474308585869], [-0.21788000717831368, -0.2764718748467338, 0.10628379572696942], [-0.47719078920058106, -0.6170388090260305, 0.19472309910399618], [-0.4820625176463005, 0.6816835704599734, -0.03950707459955456], [0.7561725760742893, 0.11177310342784076, -0.1628007822175894], [-0.7275315025077195, -0.2936005717569, 0.16358291214855195], [-0.5911806987641086, 0.6190247299947204, -0.38742479599983076], [0.26844694407579245, -0.8679605919071255, -0.31250487330323573], [0.7192844283244338, -0.6268845958689891, -0.2817256693928511], [-0.7438323038302134, 0.12215213730459835, 0.15330312289814266], [0.1655688331172419, 0.08527993040146203, 0.006241098600981318], [-0.2225177651318649, 0.5885077787239091, 0.7943406195494346], [-0.7846856086462439, 0.5997877275507301, 1.0415142465680798], [1.4085111046077403, 0.9294506083532608, -0.10224973306529862], [-0.058170206561655245, -0.08177088723979964, -0.9503284895676006], [-0.24166683580846893, 0.04515373388416986, -0.1314219967822197], [-0.6498733537214626, 0.8851324833696919, 0.532013417951213], [0.33685477377718054, 0.0432660291001044, -0.24134801887408575], [0.29760583805030394, -1.0196274640226757, 0.3987916481523142], [-0.4252364844176736, -0.5163168261414615, 0.4117525849767135], [-0.10599788892774839, -0.16881305253502152, 0.49923389488800507], [0.7653277642997052, -0.17336185027946252, -0.01844304543320392], [0.2012346778783413, -0.17896685767426326, 1.236270255807238], [-1.1709914600505622, -1.1414582132885813, -0.46122474565918953], [0.16374283483660546, -0.00997897004619292, -0.218343834395755], [0.1387928386168136, 0.5070958176457215, 0.3617548905733673], [-0.002558248787993908, 0.13835780776763915, -0.669721764770262]]
| null |
[]
| null | null | null | -79.414457 | null | 1.699081 | 0.862165 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:26:41 |
1205103942775010891011555733207683111661525014735136221074543804532072830874519739760821255861008836983972572463623279664327422016361001471078242020235356
|
PO_1205103942775010891011555
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3461242822350580963842605059001703653721816588042679285317603381012582735754935556349364036822447363327464835247952557517593499788605813682144612837330890
|
CO_3461242822350580963842605
|
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 |
[
[
7.652470931160001,
0,
0
],
[
0,
7.652470931160001,
0
],
[
0,
0,
7.652470931160001
]
] |
[
[
2.73895135899,
6.0800320592,
4.89886136927
],
[
6.82837829729,
2.33335835557,
2.29087073424
],
[
4.6333997272200005,
6.76138978086,
3.4310407902100004
],
[
2.05394231603,
2.28934141271,
6.53990803928
],
[
1.9250295070599999,
3.16023975223,
1.4085580468299999
],
[
3.86229887813,
0.73443946653,
5.25608759489
],
[
7.33156741482,
7.47168819265,
3.56807117436
],
[
2.0652878709099998,
7.5784496524,
2.9852409183299997
],
[
6.538177630490001,
0.33655128023,
6.50555916021
],
[
0.0630778984,
5.64203754807,
5.62380740042
],
[
5.80601891683,
7.25959934282,
1.1752491993
],
[
5.611837416679999,
2.2806999523,
4.49986191127
],
[
1.97977815948,
3.86378057373,
4.42507861763
],
[
6.59086778438,
4.546731118159999,
3.9253820683000002
],
[
0.44576812126000004,
2.35132920649,
4.3907403221
],
[
2.3113816347600005,
4.62951027627,
7.0749906546
],
[
1.17194184305,
0.11240777834,
5.49198940972
],
[
4.11624033689,
1.7966776257100001,
2.66243236479
],
[
0.5232502176,
0.28345895182,
1.09193028065
],
[
0.82761166092,
5.39091131095,
2.91616744452
],
[
4.3795217697,
4.21520172766,
2.5401395600899996
],
[
4.99808205677,
2.52780973599,
0.30181081018
],
[
3.8788515346900003,
6.008730750220001,
1.02340185915
],
[
6.57711976592,
4.7053413403699995,
0.9879999178500001
],
[
4.297118327260001,
3.92893813774,
5.41240118892
],
[
4.823088514639999,
6.51849753786,
6.466442396370001
],
[
2.86474202366,
0.6486016653600001,
0.41760002955000003
],
[
6.888752101220001,
3.46315125057,
6.48539222474
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12535603923246699993539084013638171186565268837933249655649725969964389867146819372614173309088995766410656659389986220743662358408533935496810333296066381
| 1 |
VASP
|
DFT-PBE
| null |
[[0.48915362333201623, -0.21992403510439926, 0.14370107674372853], [-0.09716974517050629, -0.10094978272639436, -0.368352858452513], [0.2520278719550597, 0.08583786003663257, 0.034641002583316094], [-0.2615846666736259, 0.02816181972327123, -0.4413979318865903], [0.08920703512385592, -0.0890897927673408, 0.3655128166321933], [-0.5589056263664327, 0.4028066846420944, -0.11918816825655877], [-1.0728554938805301, 0.3606858254014598, -0.14430785736078036], [0.9333874832720309, 0.40134886849858437, -0.0890897927673408], [0.8408225859199137, 1.096431491957303, -0.17688889117129172], [0.2948845812490851, 0.33121994157238915, 0.555234603633269], [0.6223507105295435, 0.7760065889389552, 0.2250960685334732], [0.8574185500171428, -0.860654541901132, 0.07872515707471665], [1.277694345779987, 0.7121727538042417, 0.06746680552409581], [-1.1934253735930367, -0.6847344428336755, -0.3138649874829832], [-1.1809971695815744, -1.652019879543565, 0.13067174854469546], [-0.2299888800345309, 0.5294484842920144, -0.09201570947159916], [0.4068145220398079, 1.0586953940061605, 0.5212528321949195], [-0.4531427363725764, -1.1582943185283219, 0.016986771952279548], [-0.5093686738553562, 0.18297212396766718, -0.20214176347874757], [0.8977483779957507, 0.07555601390277565, -0.8185383106482546], [-0.15291899991429714, -0.006124884686190038, 0.73172445941572], [-0.15714692384090737, -0.35440358913152586, -0.251919885574059], [-1.301465233563423, -0.3276116537843784, 0.36696960433397957], [0.22893575570934263, 0.2618206940492418, 0.29079292585088057], [-0.41554650649587316, 0.5748706414661003, 0.2489569449677432], [-0.5057398172328692, -1.0242472242460603, -0.4910608685088342], [0.5654614281349019, 0.008037786292489, 0.15674583156861888], [0.33434897551710124, -0.40801677041494955, -0.4257095676106292]]
| null |
[]
| null | null | null | -63.435637 | null | 2.034944 | 0.907711 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:36:30 |
7076826710877627381546711002623333423630504102660264272249463727695645163642564368546511183041266074250311738804276377989255554113347008488599289611265417
|
PO_7076826710877627381546711
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3470952907601525440939235673543403775258011609098396720794444479153431822968421261952791531475126387943444551756954149121841489536397492129372231349179304
|
CO_3470952907601525440939235
|
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 |
[
[
8.24160897703,
0,
0
],
[
3.2966457075199997,
4.03754642522,
0
],
[
0,
0,
20.89056385042
]
] |
[
[
4.17050214647,
1.6101109825900002,
4.91353015571
],
[
1.80619222817,
1.94782116045,
4.11567940927
],
[
8.3443275245,
3.28557003291,
5.37379772677
],
[
1.00780172119,
0.93935796801,
6.18631196788
],
[
2.65448941802,
2.91211924047,
6.42651069995
],
[
6.754150639500001,
0.97859115079,
5.583812202760001
],
[
5.32108111403,
2.5481724669499997,
7.13405209957
],
[
6.0034601473,
0.23011791022000003,
7.8137482054500005
],
[
7.68166033448,
2.08976759893,
7.72193070418
],
[
3.4080480495599996,
0.54707905791,
7.26220818543
],
[
1.84525078254,
2.01108956257,
8.62982909954
],
[
5.97666262402,
3.695772168,
9.421922400220001
],
[
4.41114009545,
1.72303735439,
9.363660012519999
],
[
0.38346811305,
0.040730753689999996,
8.75639236263
],
[
6.66119011591,
1.20162867275,
10.24647012631
],
[
2.51268056556,
2.7721995499,
10.892261861800002
],
[
0.76028976298,
0.8002479182500001,
11.00181737611
],
[
8.36805052941,
3.2115593376900002,
9.91907889995
],
[
3.26677895764,
0.6337476669700001,
11.735367825279999
],
[
7.377949778870001,
2.27901187767,
12.21661197262
],
[
5.64319115393,
0.29774143905,
12.21651142899
],
[
4.7756107542,
2.55539044123,
11.638909441720001
],
[
7.80433943839,
0.07604802667,
13.265758292820001
],
[
3.8691199696600003,
1.80318121104,
13.76688891182
],
[
5.63444914989,
3.76362853471,
13.671028498270001
],
[
9.69974032522,
1.9904516595700001,
13.00814963745
],
[
7.97725860668,
3.66803800143,
14.2569279809
],
[
8.84571744023,
1.3132479773599999,
15.37965107118
],
[
10.358528647830001,
3.13997227313,
15.26329034065
],
[
6.34899156122,
1.5542722255499999,
14.492850962810001
],
[
4.829502139880001,
3.15820242078,
15.882591475520002
],
[
7.0864208778,
2.59119984882,
16.57116187969
],
[
3.4570392562200003,
3.8363374545099997,
4.24620091632
],
[
5.93179899796,
3.4306015733,
4.903867383690001
],
[
5.37248007604,
0.43866127415,
16.826770246
],
[
3.1510003218100002,
1.12062225759,
15.97195888728
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
478019712763093022802299757491428781311263995646183606812432475388939352493613895135562743216160540847501821643081268957866909149634398505022826519937350
| 1 |
VASP
|
DFT-PBE
| null |
[[0.3055346095200684, -0.7459586070942043, 0.29143055971964693], [0.06168387771107481, -0.21047008455821478, 0.25165197650500476], [-0.0343941765696001, -0.32926590229713754, 0.5054055736726288], [0.20031010876863012, 0.08868612939074277, 0.9212385011885849], [0.07647801190817727, -0.2601829006040638, 0.39584259150927], [-0.34839594680185093, 1.1680681144506133, -0.26852304876335487], [-0.8508354945429925, -0.11068912585093801, 0.142963684027752], [-0.3375397159652424, -0.19060470422097242, 0.32682900963255396], [-0.03074577955436055, 0.6404754532492261, 0.28203780145602947], [0.5975066438073048, 0.24981003737764912, -0.46757588752461915], [0.3897146214979085, -0.15992577337865996, -0.11389786402924595], [0.21187082218605302, -0.15379471804212702, 0.3679718207938389], [-0.5415007928534216, -0.5622568037234892, -0.16524384553251584], [-0.8763305648764071, -0.6134768011155916, -0.749723732245097], [0.14037715309235313, -0.0654207207145626, -1.261932447920773], [-0.49800079326114893, 0.7244214947348979, -0.28615259679301985], [0.3622685972144137, 0.20029365370104904, -0.0822187736105218], [-0.15684867574100056, 0.06743183850548605, 0.48623490571982464], [-0.10388906917306234, -0.5944588567587741, -1.1503141249723665], [-0.38851288734362877, 0.5994365147020466, 0.2470707828462635], [0.13495109455749651, -0.05969075765031816, -0.17988679879621725], [1.0739554123041521, 0.5706365468891472, -0.12253368918413432], [1.3637738896217164, -0.15223508616795908, -0.7166187073763011], [0.13601810284595628, 0.9407202727628435, 0.064722923004953], [-0.8695371930697363, 0.04209514819753915, 0.3497668596196985], [-0.11780182881285393, 0.15074384566842494, 0.48726643276881265], [0.4461817285649234, -1.1665753312884934, 0.9606273049899005], [-0.48368488446562125, -0.3259239809155953, -0.3150770060545011], [0.10678001885871094, 0.8495175464739215, 0.488408517303111], [-0.07016595082825261, -0.18407769882077007, 0.17406684708113884], [-0.5329498141407482, -0.6219804715089695, 0.09784183183702047], [0.048239059055619794, 0.09366481577573917, -0.02086605413451594], [-0.011400790729369432, 0.18960865841145602, -0.8574236922257621], [0.3553487270757134, 0.28187170811763307, -0.32296772518048433], [0.7228412940262537, 0.295154032980725, -0.3169909361025239], [-0.4813004423289523, -0.6456485151200239, 0.5565684925490593]]
| null |
[]
| null | null | null | -116.760156 | null | 1.575684 | 0.795001 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:49:16 |
12246625726884630119858012285796224061616062018750663952202762623631190377428238173230722626385594416817571128066601383771828474304462573823444204407304931
|
PO_1224662572688463011985801
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3473950398100754371960139882605908926739744214289912800244951923983987270198791116979282015303050644061859099181536788472140815509481968045175139156127713
|
CO_3473950398100754371960139
|
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
],
[
6.49136663307,
4.868528943629999,
0
],
[
0,
0,
18.2788848517
]
] |
[
[
6.49095916678,
4.85514076553,
3.98484039602
],
[
7.288238402059999,
2.4231914430900003,
3.9835915383
],
[
8.90766819162,
4.30690810176,
4.62565786771
],
[
9.7303479229,
1.87190013626,
4.57934958844
],
[
11.37309854285,
3.77581018925,
5.18825768703
],
[
4.03730829557,
1.34202991439,
5.18940070935
],
[
5.66222035885,
3.25133228101,
5.8012774909100004
],
[
6.512560171920001,
0.81485849522,
5.810257624599999
],
[
8.132810185830001,
2.72583835293,
6.4425712219
],
[
0.8312312316,
0.26112768242,
6.40529070225
],
[
10.53958126661,
2.14345260558,
7.00915045226
],
[
9.72199221807,
4.6145821931,
7.03539763146
],
[
4.8758897957,
1.60473983604,
7.607279215359999
],
[
12.156539799579999,
4.04006001597,
7.63581773097
],
[
7.293360835420001,
1.09737022021,
8.25155750463
],
[
6.4927901192,
3.50374971001,
8.25007051726
],
[
1.61468836364,
0.55374139634,
8.85548075588
],
[
8.9230884094,
2.96767224193,
8.82270882427
],
[
10.56418799711,
4.85616207714,
9.45263054153
],
[
11.35584737265,
2.43151010553,
9.46442060509
],
[
13.00555137838,
4.3466598780000005,
10.02199853468
],
[
5.66410952074,
1.9040793896300001,
10.05456937903
],
[
7.28626986362,
3.79379162371,
10.62829779066
],
[
8.11136793379,
1.36235031119,
10.67106058403
],
[
9.748720948339999,
3.2612490579899998,
11.25634092957
],
[
2.41316883071,
0.8161391035600001,
11.263421317830002
],
[
4.0327520816,
2.71920776512,
11.86282010573
],
[
4.87490023471,
0.28208838339000003,
11.83877959462
],
[
6.47959244482,
2.1630321545799998,
12.48662982864
],
[
13.797697596759999,
4.6200909256700005,
12.45294771259
],
[
8.94360989346,
1.61329133636,
13.07866776447
],
[
8.11822077594,
4.053728657880001,
13.08797069613
],
[
3.2626302099599997,
1.10049236451,
13.693671982100001
],
[
10.55478981359,
3.50750157494,
13.69649249551
],
[
5.66154830406,
0.52974851116,
14.28007947465
],
[
4.86853952717,
2.98599764144,
14.274052148620001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7766366974406860774913904264868967480426887208130210559649932819886633305407822426765162399317795412329845403527507050116968780013075923193063446860142058
| 1 |
VASP
|
DFT-PBE
| null |
[[0.04016373464021149, 0.03934818035322488, 0.4274358070440555], [0.11656101387306916, 0.023244839841703842, 0.493978557679302], [0.08914687128301263, -0.021729945182521918, -0.1038247915653238], [-0.052421217325520186, 0.0775110816197511, 0.07612011418828908], [-0.12832278764749824, 0.04762919311339653, 0.07811580535335527], [0.11234697390973046, -0.024709855077280653, 0.03313896344568189], [0.02391024163701321, -0.10964680016384983, -0.2078650416717872], [-0.18339481351615583, -0.028735175984299005, -0.2432408658667703], [-0.18924613270381063, -0.2229450826681107, -0.19999489138028032], [-0.2728095938682227, 0.0575557126316748, 0.0938771889917073], [0.0944829411670353, 0.17604505473690016, 0.007072079513825168], [0.19471487157020567, -0.11932392256410258, -0.06706211370577397], [-0.01237678192527143, 0.09732195454563115, 0.11094469361930645], [0.12365880442998974, 0.03465591498831144, -0.07892416054827517], [0.08379383211054699, -0.12388814693440085, -0.1532198191185135], [-0.05212296922561336, 0.1237791321116763, -0.2143637649245846], [0.04953181030245732, -0.0729139471142907, -0.07769517268831427], [0.08133277106545375, 0.09994088139533024, 0.1655878592891325], [-0.14007993343417013, 0.09295570520716757, -0.0845980735385716], [0.030271153698819168, -0.044403999867507524, -0.17783711444065067], [-0.17300600944302197, -0.07747097239252225, 0.13621299255261954], [0.03023721512193322, -0.013518866459569815, -0.02133810888574778], [0.09412195812197566, -0.079586991239275, 0.19514013222300383], [-0.07445712392087757, 0.08185110569425734, -0.0795818490306559], [-0.20478588715068016, -0.03081982735847535, 0.0923509814735634], [0.1086497259126096, -0.06201400750441995, 0.07714187104090092], [0.19533193660449563, 0.0048871550715767036, 0.04845606025934511], [-0.03390103876303002, 0.005595237198424465, 0.18421910955779486], [0.16006975521999428, 0.13133406501483338, 0.19640100177640304], [0.08456979139116665, -0.09835913802410023, 0.3455605329692884], [-0.05987382027715751, 0.08977987716402178, 0.02484612360568636], [0.010970902088814075, -0.019648893354378937, -0.07532307185233118], [-0.03797881019796302, -0.12870793907306757, -0.10208004018086886], [-0.05263513320407405, 0.10329771518186778, -0.09069416185649477], [-0.017080874370008773, 0.02050609953118011, -0.4203385307079968], [-0.03937491983804412, -0.02881590865961861, -0.3886157315160104]]
| null |
[]
| null | null | null | -126.816752 | null | 0.508076 | 0.220733 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:29:47 |
12086148066865174971111762296217086557479776863087081949329211326127170794470267008133990240300714406962331184959418168874991379090879294121968535801646094
|
PO_1208614806686517497111176
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
3473985967569613261553238940617752398307330678846613782325816464308246095294128405235941958172894558657023222584281500150873603909618608448123466432927904
|
CO_3473985967569613261553238
|
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 |
[
[
7.7930309259,
0,
0
],
[
0,
7.7930309259,
0
],
[
0,
0,
7.7930309259
]
] |
[
[
2.59025791376,
6.576908095119999,
6.945908508990001
],
[
2.20066193105,
1.0847599323000001,
6.3302692789599995
],
[
6.49701824343,
6.143401004949999,
0.30918224579
],
[
0.5660394698200001,
1.8819121651,
0.36187769145
],
[
7.09131047328,
3.04792193398,
6.27672185833
],
[
5.35897018723,
3.88693206748,
0.17095062985
],
[
2.33851253955,
3.06289764308,
2.5301275312500002
],
[
2.88705212598,
3.17365968095,
4.75668738468
],
[
3.37947249156,
0.97737933546,
3.65025236246
],
[
1.9692792878,
6.69494102497,
1.8319525645299999
],
[
4.59587049438,
2.0144180859,
2.1826381624300004
],
[
1.8213108150600001,
6.892747387570001,
4.730847671769999
],
[
6.87898878557,
5.71766752491,
2.72537796894
],
[
0.13302980603,
7.67269078433,
6.60537252595
],
[
3.61387144371,
5.1078280748000005,
1.4335987024699999
],
[
3.9333408903800002,
7.73427111182,
0.9653299751700001
],
[
4.9146784698,
5.432737461029999,
3.6389385582
],
[
3.6767112124600003,
4.67313033638,
6.21242156106
],
[
0.4433974083,
4.19899832792,
4.1955110514900005
],
[
5.758869246130001,
2.4070515445900003,
4.3796276051000005
],
[
7.1091014040200005,
0.47211055232,
2.3501808924
],
[
5.2611306517,
0.031157941760000002,
5.26591970355
],
[
5.90398016307,
0.90904141768,
0.08770050421
],
[
6.7111285494,
3.2728115754400005,
1.9003010658500001
],
[
0.77641907794,
1.46087777682,
4.30209259106
],
[
0.90658074463,
4.816569054,
7.669388719850001
],
[
3.37103211841,
2.3587694351099997,
7.65108977919
],
[
6.42031932905,
5.30197782433,
5.85898953453
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12318299184240334331625143865108751516198386828601183024830158581541761743123497438461911171417829692396983000990078884399599019949325973835038272698371668
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.33968453118026204, 0.2706586080028602, 1.2000104859506346], [-0.4851025913819024, -0.46182586984676033, -1.3517709462630523], [-0.17595609452779, 0.4503366331291427, 0.39388649535057074], [0.31927356250853495, 0.2899609164963129, 0.1848438879050135], [0.5908346281240443, -0.6534533593620684, 0.47251960689100586], [-0.28171898452164634, 0.056503102527348456, -0.9084462288068914], [-0.588092802488349, -0.044486789426274764, -0.9590615024653897], [-0.318218895520761, -0.9305032184575872, -0.013623767515399116], [-1.0899091145448578, -1.192396417648358, 1.295047242985945], [-1.17473910169215, 0.32543958486367763, 0.5105765786599789], [0.9747766062261698, 1.170224242524595, -1.4945608236394794], [0.08767105740933574, -0.43775364863824595, -1.0648645016864748], [2.2848396126007, 0.6254915715540795, -0.8856832139127957], [-0.47486291135872205, -0.3108495963487528, 0.17707812444847398], [0.252581687823335, -0.6195296948811144, -0.39464651378447124], [-0.41439670864864614, -0.2152369119481049, 0.3268279811908301], [-2.4203913171249054, -0.3685698596562383, 1.249345349662981], [0.8287363387816205, 0.3467339849761632, 0.4809785400693977], [0.49990083934590024, -0.2765299818041294, 0.06478102996234865], [-0.2955186155718181, -0.007796102487392088, -0.24502366959500643], [0.1589770358884391, -1.110717061721978E-4, -0.021151960933736967], [-0.19167068406770837, -0.2992899113730537, 0.14916210229719495], [0.6448334750538992, 0.8718213621383331, -0.5083068077755155], [1.254814088529376, -0.38967554071240346, 0.6751143989490946], [-0.08869487114539522, 0.4827376896379861, -0.3071178955538841], [-0.08207479176918746, -0.31726604426364485, 0.19203063867104422], [0.6565474262881708, 1.2922750783193973, 1.2347131950373795], [-0.13275177193111462, 0.34308970172781894, -0.45265782609979677]]
| null |
[]
| null | null | null | -52.129157 | null | 2.748636 | 1.088709 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:37:27 |
3299608651849250487423408635542273615508308467247448730046658458983522984304317624165675994431961578638842902402454844330935523124416631862491412985966452
|
PO_3299608651849250487423408
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
3486694949572919092922057704070074871221345900231115833598444988860619645365130461878015307139424772381021291237794548835264296040951363461657345058105298
|
CO_3486694949572919092922057
|
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
|
Cu28Zn8
|
Cu7Zn2
|
A7B2
|
[
29,
29,
29,
29,
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"
] |
[
0.7777777777777778,
0.2222222222222222
] | 2 | 36 |
[
[
8.1528183682,
0,
0
],
[
-1.63056367364,
4.89169102092,
0
],
[
0,
0,
18.343772535440003
]
] |
[
[
0.8887792303500001,
4.076250431,
4.62830904448
],
[
1.5830277037300002,
1.8026679093500002,
4.73863186544
],
[
3.51701088563,
3.57901984649,
5.0198206479300005
],
[
5.79275244944,
3.00062938549,
5.64005842609
],
[
6.55171926992,
0.70636133491,
6.03506259774
],
[
0.10947084599,
2.87291780831,
6.52995951168
],
[
2.53105888277,
2.32063164872,
6.900891421600001
],
[
1.70387056345,
4.68031126827,
7.04365808443
],
[
4.83658781991,
1.69476871905,
7.57368176763
],
[
4.06585739472,
4.04420876365,
7.79378764901
],
[
7.29027044174,
1.0644395355,
8.28266252869
],
[
6.56309128365,
3.56829872047,
8.244868707350001
],
[
1.70047853888,
0.61072846747,
8.92252219001
],
[
2.40109830334,
4.8855578594899995,
9.49336129522
],
[
3.33840835636,
2.31204839778,
9.57155248874
],
[
4.837619715060001,
4.31569243996,
10.11092143776
],
[
5.64823950251,
1.85924751419,
10.080229171760001
],
[
-0.9443692741999999,
3.9736800530900003,
10.691121684099999
],
[
-0.08561025506,
1.43183125129,
10.68412067239
],
[
1.56460176059,
3.25813220546,
11.13048147189
],
[
2.52241742236,
0.80338064609,
11.31440752178
],
[
4.00548888256,
2.67098915688,
11.82553958608
],
[
4.82439029006,
0.12596000130999999,
11.99328869508
],
[
6.464659069880001,
2.3421003596100003,
12.45473103908
],
[
7.20475014677,
0.050017810040000006,
12.62497786352
],
[
0.72325795652,
1.87433964223,
12.95835937352
],
[
3.26802781536,
1.2687018575,
13.71351082783
],
[
5.4894705272,
0.9442105211,
14.19485022703
],
[
6.5013098689,
4.46332223942,
4.0324874931000005
],
[
7.400011168,
1.99949000273,
4.00329808978
],
[
4.19423044315,
1.02212125081,
5.00438984661
],
[
0.88073044818,
0.36797910226,
6.56622930326
],
[
1.00653169639,
3.00204757985,
8.75454024313
],
[
-0.20386014748000003,
4.120632505990001,
13.290047517120001
],
[
2.31077837298,
3.60224013325,
13.91603744927
],
[
5.00998853927,
3.33279908016,
14.37939012224
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9270074881791776785673462974201916085728312100393244702597927540045278674156139751478072290008992344285721607811658773114276550026724801765112265071133975
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.02082491646556327, 0.7870767356541176, -0.2930467558886248], [0.6661443302339658, -0.6818044123625219, -0.7423554615148127], [-0.2794749246802784, 0.18329865421497896, 0.12147490842946508], [-0.3856615326643471, -0.08013977866582644, 1.0422002171978655], [-0.0051478650485642236, -0.6485147822043009, -0.7777837362377104], [-0.8696693478312467, -0.8732596378890908, -0.15218572096521588], [0.26460262891216585, -0.5217038038908131, 0.26653867045725066], [0.0915729653094961, 0.2940638847534794, -0.24532860256611808], [0.3964169762120216, -0.21227911355040824, 0.44781283713889664], [0.06136608921841547, 0.15472185825614773, -0.35584957819521207], [0.16390275752465894, 0.3480565610329915, 0.44784060506543966], [-0.2635896138142065, -0.24766059417487235, 0.09850671941146794], [-0.3538739416437603, -0.3350318608217155, -0.07876886584797885], [0.7192705443611622, -0.061119777425561385, -0.05809718719926426], [-0.32666754428191475, 0.8108784766892682, -0.9913021220653176], [0.12030094220172839, 0.16014071769893762, 0.26478106355124803], [0.4751889273851719, 0.09311871322039252, 0.034239910311027605], [0.3607830131443605, -0.4252025458407876, 0.0136289097240182], [0.010275161262652113, 0.08730493215565702, -0.45802989144415307], [0.08827012471345895, 0.03310193954362449, 0.5085726599611222], [-0.8545836504054422, -0.1320159218777238, 0.38239674441209115], [0.41391385525931423, 0.3482648204820643, 0.5815575695543562], [0.03847091956280929, 0.5134726705542465, -0.5826677723952163], [-0.3147489331446036, 0.3721987162787253, -0.03473613344276914], [0.4998417039467808, -0.6938135263715288, -0.2892137535839601], [0.5259435548972472, -0.6142327057825967, 0.5507547114843238], [-1.0348262900381, -0.11964376794020956, 0.001359085738023698], [0.7169524367156795, -0.6953423049939823, 0.4578488857007614], [0.36341685239905497, 0.7934227353109282, -0.4689097764404093], [0.03597797682427774, 0.27388482969047295, 0.013720955258299788], [-0.06836000716123057, 0.5372384161290635, -0.11341089687301877], [-0.1833757873442652, -0.3027166791968107, -0.057357737599840086], [-0.7979514784417548, -0.14024808365601416, 0.5666765320315912], [0.06027491254944601, 0.7629546350219982, -0.006973863329200679], [0.09496682299809103, 0.16200168299818385, 0.05514093146415332], [-0.4090945773415094, 0.06953088806379583, -0.14903200441913214]]
| null |
[]
| null | null | null | -107.282684 | null | 1.321709 | 0.702711 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:36:58 |
12188171975933208606230249291192364624414624509639197690748627051598936140499633886354615791635801362894569259836636893209592215969673976878182627726826229
|
PO_1218817197593320860623024
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3493571323233420757814113164963052526256942658747649680577831349631179605242641529765403337375828434182007610904646523484279610319297973551629562206447697
|
CO_3493571323233420757814113
|
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
|
Cu68
|
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
] |
[
"Cu"
] |
[
1
] | 1 | 68 |
[
[
29.123647785979998,
0,
0
],
[
0,
5.06977495673,
0
],
[
0,
0,
18.44893588065
]
] |
[
[
0.13290809532,
0.03985761164,
3.9933389786399998
],
[
14.65149822741,
2.6793289864000003,
4.09435886794
],
[
19.827568968130002,
4.5405503307999995,
4.24795249219
],
[
20.3350020852,
2.31281041266,
4.267420914020001
],
[
25.619929826590003,
4.467312234,
4.87636076323
],
[
10.97162782826,
1.8075416295200002,
4.54548755221
],
[
16.34112863779,
4.26053102948,
4.76530767801
],
[
16.84446063311,
1.49216801283,
4.95867953735
],
[
21.96195147993,
3.82497073255,
5.2066995054800005
],
[
7.4677987417,
1.27985161689,
5.41885185655
],
[
12.57138810873,
3.39530017563,
5.58235167424
],
[
13.18668866548,
0.9920004959700001,
5.484321634990001
],
[
18.472521299540002,
3.1229221901899997,
5.7063801795
],
[
4.10105824876,
0.7030222280399999,
5.83160991655
],
[
9.2006417459,
2.8794108101,
6.26049199974
],
[
9.5805379142,
0.36694191534000004,
6.23801785255
],
[
15.044369815749999,
2.62335264334,
6.5741775418
],
[
0.47569837238,
0.037381063279999995,
6.4765285099900005
],
[
20.73095877545,
2.37995768219,
6.9243498380099995
],
[
20.446362093079998,
4.87037047959,
6.9100408919300005
],
[
11.41407800973,
1.9636223856700001,
7.10095736999
],
[
25.91642769969,
4.490151513320001,
7.18546164512
],
[
17.23982993689,
1.96618889412,
7.45309820464
],
[
16.73900094878,
4.34371236211,
7.36954115634
],
[
7.8403711003200005,
1.3875603034700001,
7.75478201234
],
[
22.49976994034,
3.88307965892,
7.82470746112
],
[
13.625339356089999,
1.32463057463,
8.007850329050001
],
[
13.16689215391,
3.78892848708,
8.122110226890001
],
[
4.442197493579999,
0.85658939344,
8.50224981661
],
[
19.001941720959998,
3.370328313,
8.462079990540001
],
[
10.12010795048,
0.38814074596000003,
8.76907144355
],
[
9.76516247773,
2.84933768119,
8.68239754272
],
[
0.8783809023,
0.12925148225,
8.88444261309
],
[
15.399151243630001,
2.5717102599099997,
8.99898826651
],
[
20.8910083591,
4.96455869382,
9.374550475180001
],
[
21.18151065679,
2.43714054881,
9.28315102374
],
[
26.62219106459,
4.73997068325,
9.72558003813
],
[
11.91010736245,
2.2695184422900003,
9.69301977732
],
[
17.094480890299998,
4.39632843122,
9.96089975826
],
[
17.69528199725,
1.8405305237,
9.8721673589
],
[
22.934732267260003,
4.08287043527,
10.257868598890001
],
[
8.4653503044,
1.4908609456400002,
10.33623971259
],
[
13.76178764554,
3.5991973655,
10.628742299339999
],
[
14.11798197601,
1.0626720843200002,
10.82788218798
],
[
19.339027469959998,
3.32061742562,
11.03111261483
],
[
4.954197408160001,
0.69550791464,
11.00021926157
],
[
10.19818801683,
3.0836096308600003,
11.207651353800001
],
[
10.57035820093,
0.67601832573,
11.29942122914
],
[
16.03084041207,
2.7593987582699997,
11.45087168654
],
[
1.3403100891400002,
0.28933810829,
11.61420745936
],
[
21.64426006798,
2.387117447,
11.85842793663
],
[
21.21629875277,
4.83713816399,
12.00868245401
],
[
12.2981793154,
2.20810745144,
12.43014018389
],
[
27.02666221277,
4.68133787165,
12.30828130433
],
[
18.166418863889998,
1.82016250097,
12.71345096615
],
[
17.632299350710003,
4.42261794458,
12.530609729110001
],
[
8.68005858038,
1.35955096486,
13.08821940932
],
[
23.38317802414,
3.98704177234,
12.89198999418
],
[
14.486649008370001,
1.14113844988,
13.289047372590002
],
[
14.131867580489999,
3.62492065947,
13.28744925805
],
[
5.54530928424,
0.8835192109700001,
13.49289164476
],
[
19.76958175247,
3.33125917509,
13.479487591349999
],
[
11.00201846337,
0.6976616650299999,
13.73890074029
],
[
10.290360066689999,
3.0974317341,
13.85465820904
],
[
1.9048519880500001,
0.36906920688,
14.0721922902
],
[
16.38591817907,
2.7303416492,
14.11408194152
],
[
7.34511963779,
4.98067742524,
14.595818223470001
],
[
7.0510718542,
2.71632904224,
14.465259674030001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10916993950970387003805428984945481364671492902550711551100256803777760927856252431275529692886912278970073383398560418411807570940358166915583025570755083
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.0526937543823316, -0.030594084400097595, 0.9540946431602172], [-0.24175579601757904, -0.29066591329798924, 0.6707265523344308], [-0.18604613628015515, 1.2495433246948158, 0.4423009037201013], [-0.12997806460198114, -1.2560014244995223, 0.5357075806231624], [0.021712975894078945, 0.010345095299871645, 0.2974927094606841], [-0.07903574647530927, -0.0701407540060191, 0.9235504381837247], [0.16270102337037917, -0.6189018312087243, 0.6071354294465381], [-0.38200593655704085, 0.45713257604012303, 0.26751106210711934], [0.09460172618613613, 0.13165391039094035, 0.5585194464991394], [-0.17414809397732034, -0.050896038249100106, 0.08673774654497213], [0.5584366569403723, 0.524980419222893, -0.0815019497290216], [0.11647102522223521, -0.19843988749386957, 0.22536603448597506], [0.29250476710017337, 0.47959271484655475, 0.3362155972458285], [0.3256015644351788, 0.07919515494250084, 0.9261883912053145], [0.2382940611752122, 0.003478189909947898, -0.17345081048857267], [0.24325372138831802, -0.08572010345925556, 0.14359000503755634], [-0.17410284254147243, 0.3018106220381283, -0.9721952174993902], [-0.03015288290058025, 0.030695900130755443, -0.4078455348679341], [-0.28264869583997654, -0.33156755487503914, -0.6707265523344308], [-0.3636030003510658, 0.29090656866136233, -0.3766246152371702], [-0.053894974315749446, -0.31341093046191815, 0.021802964544912904], [-0.07467309668287907, -0.015193169585943316, 0.4473068438107788], [0.05562584173693286, -0.8904371857811382, -0.041308904499681325], [0.18091986850779107, 0.5149088894215565, -0.00544611314847105], [0.26688062733041973, -0.0812427824146198, 0.5454746916742492], [0.3824718206579298, 0.15474396975320978, -0.33156755487503914], [-0.4613707843839714, -0.8169863920870152, 0.36610365640252596], [0.09501001755049132, 0.2497627290583536, -0.2074130415341698], [0.07675414851102204, -0.05708005833440959, -0.29469689063448856], [-0.05133672552775553, 0.4607418922698575, -0.1208388172232845], [0.08270419810416325, -0.24760094455489098, 0.05589220814340137], [-0.3334038375729138, 0.4659756322023605, 0.13648398694684521], [-0.048720884003227896, 0.019438062800996525, 0.27764172730757525], [0.27092188908415726, 0.37529792541344675, 0.4873445943398228], [-0.49460950667686354, 0.3037548911170037, 0.165730812688743], [-0.10277680944875464, -0.21502608139472248, 0.720309784723079], [0.1914439126676068, -0.03430007415187088, 0.25665688815395843], [0.3104778146655931, -0.5610987783424717, -0.06661319889332801], [0.17971402058661606, 0.14154700555319458, -0.23146160858303635], [-0.07507110362999611, -0.43734947104078603, 0.3010068948309656], [0.09569907350544848, -0.2309468735002661, 0.6563643636613313], [-0.20247703548071178, -0.11852173801952559, -0.08805980838093844], [0.045990885447356605, 0.16680810539444096, 0.2932719846261406], [-0.20358003922950513, 0.08529998501507646, -0.31880973529109363], [0.22385988158144557, 0.20249811853605001, -0.218831829993706], [0.0684731357508504, 0.08117387681912408, -0.08935975871984268], [-0.17472864933041485, 0.5655478172397025, 0.3919309134127334], [0.053090218666862914, -0.4634019567885094, 0.05883612257782653], [-0.3751215476578122, -0.26907480774818254, 0.8676772562122139], [0.006543974688645321, -0.03741316724986387, 0.24862681517439805], [-0.17020093464131206, 0.07860894315992537, -0.1596696913894296], [-0.026280799810410583, 0.14822981987455514, -0.26605273174274735], [0.18467470924144563, 0.21524565370275733, -0.46852668189828767], [-0.08536477684367691, 0.02210789751602454, -0.9206224645960186], [-0.42741369554699343, -0.3367298181077368, -0.6480365568027261], [-0.01916398308159939, -0.1352668261667082, 2.622526395732448E-4], [0.01633679678282743, 0.05856512818360083, -0.2741167432991936], [-0.4050887968272435, -0.007089048802268144, -0.8337093687371359], [0.14524785309634877, 0.07346004966963733, -0.30725570674487557], [0.39808356602546646, 0.20640311176138185, -0.5604225779090622], [0.03448210833698643, 0.22943506416625564, -0.4985366113992574], [0.3602857615708952, 0.4052476910735732, -0.42235170538236794], [-0.26977466234123976, -0.5376436221682472, -0.08392907219722887], [-0.08358094467371693, 0.29995274206405353, -0.6268825389855415], [0.001027927502954738, -0.009756826633848524, -1.0618974473132639], [-0.2636410359003973, 0.07674386409378388, -0.8337433073140218], [0.5339247768949263, 0.6716115264377751, -0.11491704977754824], [0.18422990819589494, -1.0839441525467213, -0.4964344765157762]]
| null |
[]
| null | null | null | -185.801816 | null | 1.371647 | 0.604104 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:04:47 |
1559985429045730893769118067711914191266734687504789115901026861249987645303866507255805761889364421648252241216022083259674202173841111759991344458174052
|
PO_1559985429045730893769118
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
3501683075108044284332611751359913006096462846206338429576041207052456420445115409524717954118621281940528665363716913575006686632047969024997056571105314
|
CO_3501683075108044284332611
|
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
|
Cu13Zn15
|
Cu13Zn15
|
A15B13
|
[
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"
] |
[
0.4642857142857143,
0.5357142857142857
] | 2 | 28 |
[
[
7.66169448627,
0,
0
],
[
0,
7.66169448627,
0
],
[
0,
0,
7.66169448627
]
] |
[
[
3.2698217253900004,
0.17333192635,
5.6040902654
],
[
7.43893742812,
4.22495975154,
7.4654809464400005
],
[
6.17282853792,
4.04119245475,
3.03903176038
],
[
1.41087055032,
7.271082483720001,
0.82744232428
],
[
0.09877088705,
0.8257807085,
2.38960987067
],
[
1.70101829942,
5.63755012711,
2.8417810336300002
],
[
3.19810236658,
1.36148246091,
0.17516817054
],
[
5.34063949595,
4.684639936130001,
1.0298419432400001
],
[
0.9136187987300001,
0.9140474321000001,
4.92230920214
],
[
3.20664857513,
3.8984522507699997,
4.17452918344
],
[
3.6856384284500003,
5.50726145794,
5.73519915892
],
[
7.03543996562,
2.4813321200800003,
4.76693754317
],
[
0.53925253008,
6.47529023581,
6.379011772429999
],
[
1.26434143902,
2.13967957357,
7.06129026207
],
[
5.73871818597,
1.02964085598,
6.146501982169999
],
[
6.51426941363,
2.11289263383,
0.59076261926
],
[
7.411870024570001,
6.57736847911,
4.00651019417
],
[
5.117919480189999,
0.5284890699,
4.04020818553
],
[
6.8852224906299995,
6.34548840948,
1.0039810632500001
],
[
4.32674165572,
2.809400693,
2.43854815963
],
[
1.16085029313,
4.37501847343,
5.329082270270001
],
[
1.0019119811800001,
3.3558076961200003,
2.58953823304
],
[
4.0664394894199996,
3.1029616337499997,
6.5138778226500005
],
[
2.89489982089,
0.54657104799,
2.8746482171
],
[
5.80058956081,
4.66047242254,
5.42721814492
],
[
4.55846826402,
5.82814909897,
3.39558063944
],
[
2.7371521571899997,
4.15639957942,
0.82224051437
],
[
4.0029382494200005,
6.75426176667,
0.11236015241
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8102204293378537331279953765275102581256777314457474116607819995822608657125870346520486785547489629000043464183455742399429591918155202021529553413501335
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.5544185351254206, 0.6115695559387736, 0.09246976649266421], [0.5007179362954726, 0.19469893072348649, -0.23932661666592414], [1.6331330615065343, 0.026005177428427718, 0.7114225055667175], [1.1120031280976108, 0.23094481661681848, -0.02161321704686873], [-0.09992802587378254, 0.33822568659502816, 0.5529735745034582], [0.5646777555413536, 0.401322643234627, -0.1287418776499535], [1.1755891087768844, -0.4708015949913701, 1.2774552330791995], [-1.551578147028736, -0.47850153817758534, -1.2403459703587234], [1.1603311473623406, -1.094894485801059, -0.21240664032416148], [-0.3822728171843713, -0.5622686308033131, -0.3760049790985707], [-1.05573656716674, 0.20193710357570804, 0.7121794386754465], [-0.6009997461222479, 1.1699223948786548, -0.4629005914481487], [-0.011416217355226682, 0.2631278434802128, 0.02756892306949093], [-1.2388891826569373, 0.43179177196528085, -0.4517666813461097], [0.11115500995182695, -0.29144495790378033, 1.7345338159288222], [-0.2715240417134519, 0.03957700863677409, 0.6686624697947309], [-0.596321364720606, -0.2830096788850362, -0.08977987716402178], [0.39140795079617263, 0.2472497317062076, -1.7061709358485446], [0.30235261082657966, 0.9112266210072298, 0.3293219523710855], [-0.32207760886852105, -1.4196912945873512, -0.8814943707716906], [-0.3339067455758601, -0.13004902708092447, -0.13304899158929764], [-0.3664147600239805, -0.8055696605109266, 0.19892068399975385], [0.10345815209078316, 0.2568718324742361, -0.23076381087342676], [-0.5918764395902705, -0.06963681756134894, -0.29938195690733527], [1.2949402850466682, -0.18121091751563118, 0.2594269959370586], [-0.26486385311001526, 0.45192968935933464, -0.7320396768040698], [-0.31824100701782304, 0.41821582699003923, -0.10161981250946092], [0.21069891284176398, -0.40753648812992715, 0.7424696185461563]]
| null |
[]
| null | null | null | -58.011785 | null | 2.043237 | 1.066258 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:41:56 |
1887920157625093605180490313994811700399823202343601091192703864891061302524872192610693039235503934424175085033618229011626340810064033900509978050859027
|
PO_1887920157625093605180490
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3505828854122596271525993952039009768095631813930477227969984408425564174142577062743996841741528731535637748916957971427881755629718319018334597132680744
|
CO_3505828854122596271525993
|
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 |
[
[
10.36587362459,
0,
0
],
[
5.18293945818,
8.97711208933,
0
],
[
0,
0,
18.65652143421
]
] |
[
[
5.203392149230001,
8.96449121788,
4.0769912788
],
[
1.35413219238,
0.56761112551,
6.25230033978
],
[
5.10098052442,
7.56247909054,
6.14989929851
],
[
9.20754750575,
0.93806148436,
6.10589823096
],
[
12.909579837659999,
7.47799069072,
6.2836593687999995
],
[
3.91282998986,
2.18462786795,
4.0326991639
],
[
7.91342927694,
8.796551605160001,
3.85465227048
],
[
1.46731256914,
2.28691249028,
4.25205890571
],
[
10.331540620830001,
3.0099111500699998,
6.306191725460001
],
[
6.559429378810001,
6.7160287284199995,
3.9160473860200002
],
[
5.20512784979,
4.47620769937,
4.18746756109
],
[
3.99379936263,
6.82953190315,
3.9216513704500002
],
[
2.7060312578200003,
4.54678932763,
4.09895741607
],
[
3.82031926672,
5.36227754348,
6.28333127906
],
[
2.59260216787,
3.0106996238,
6.27083211832
],
[
11.65749942973,
5.1997990374,
6.1799406768
],
[
7.72145973665,
7.49333153195,
6.02583904263
],
[
9.127631195209998,
2.30960889181,
3.9205983082199998
],
[
7.79287746457,
0.022061389129999998,
4.11791782798
],
[
6.318331045840001,
2.33173907395,
4.177852415
],
[
5.2786411186299995,
0.12801849984,
4.16743821164
],
[
6.52259865961,
0.69785746052,
6.16863745608
],
[
10.40012196003,
7.37412912093,
6.20242011576
],
[
3.85691185627,
0.5964988979400001,
6.210691152270001
],
[
7.75590915935,
4.44719821623,
4.02205212266
],
[
9.13979168267,
5.34009973541,
6.06081235056
],
[
7.7549778078300005,
2.96270856167,
6.061018729590001
],
[
6.51847107901,
5.25157900685,
6.1271288122
],
[
5.160560562850001,
2.9439121946299998,
6.2591584736999994
],
[
11.84734167848,
6.69402025699,
4.1105887265300005
],
[
10.46140065663,
4.49661805626,
4.15348910592
],
[
9.33015252488,
6.81382063802,
3.8444391543800003
],
[
10.30435150657,
5.90770027738,
8.26557011159
],
[
11.568327813460002,
6.78737237156,
10.35633256328
],
[
10.4512986677,
4.55700244373,
10.43711143233
],
[
9.02838934063,
6.79509835576,
10.370128207670001
],
[
7.8906111647,
4.42359163026,
10.41121880172
],
[
14.16766111277,
8.227987961050001,
8.38364008383
],
[
12.82170999681,
6.11751895788,
8.34380893104
],
[
11.52094001311,
8.236079077380001,
8.40145747342
],
[
5.02381064251,
0.17588255949,
10.40082047367
],
[
11.53564055017,
3.6172211341200002,
8.39891213205
],
[
10.30774882291,
1.50028029624,
8.34629077117
],
[
8.98408135042,
3.72977179025,
8.26491922388
],
[
7.82233145639,
1.57615898627,
8.29898234737
],
[
9.07367101652,
2.1943700165199997,
10.47848778196
],
[
7.76383093904,
0.034221876590000005,
10.30774882291
],
[
6.56982770686,
2.345312464,
10.36283085684
],
[
12.90765892515,
4.47628178415,
10.39632246917
],
[
9.06339969095,
8.28920844818,
8.34044865709
],
[
7.801698845160001,
5.99681897595,
8.27659816027
],
[
6.44619079258,
8.04162240519,
8.28846230861
],
[
5.24849919671,
6.03042171545,
8.18836847906
],
[
6.57591853413,
6.7055721909,
10.515080371509999
],
[
5.19605775601,
4.51763167493,
10.261969720640002
],
[
14.275782557409999,
6.79654830074,
10.38812022567
],
[
2.45700056162,
1.46333844987,
8.33860182936
],
[
3.89585928347,
2.27418049166,
10.39941815462
],
[
2.50977009206,
0.05915140506,
10.37902896481
],
[
1.30714127478,
2.1842891946700003,
10.447700264100002
],
[
5.175721483899999,
8.891311330550002,
10.316549036420001
],
[
6.49355213408,
3.70485813709,
8.40197077511
],
[
5.12225873159,
1.4329478147599999,
8.347529045349999
],
[
3.7036621970700003,
3.7310894409800004,
8.29598191378
],
[
5.01519034918,
3.03032150696,
12.37546032448
],
[
6.50356945469,
3.54277122199,
14.63039994042
],
[
5.201698782829999,
1.4224277760000001,
14.4497600797
],
[
3.8983305400600003,
3.83123089646,
14.489347811070001
],
[
2.66063845476,
1.4553108347800001,
14.64299964479
],
[
9.004089532790001,
5.3020307420299995,
12.46302853444
],
[
7.78926847743,
2.82118017302,
12.51841219926
],
[
6.45174185931,
5.2038207826,
12.42914003936
],
[
5.25500807381,
5.95353758912,
14.425571399030002
],
[
6.40322162018,
0.58160256539,
12.46733074345
],
[
10.32913815725,
7.48765875451,
12.43003964026
],
[
3.8670297205099997,
0.77499030004,
12.575092347730001
],
[
7.67547954712,
7.517080995710001,
12.66956102577
],
[
9.041518221999999,
8.20099993405,
14.615112016889999
],
[
7.73901253774,
5.72827752376,
14.75015798729
],
[
6.4452700246,
8.35445068051,
14.71227949763
],
[
7.86076029013,
1.3492425969000001,
14.43666824072
],
[
3.98857109387,
5.325531492600001,
12.27538766201
],
[
2.4840891322500003,
3.08465740132,
12.49731920404
],
[
11.618610212,
5.31452990277,
12.36666011097
],
[
10.38981888384,
3.12626129706,
12.44672988284
],
[
11.701177699310001,
3.8178003842,
14.52673945789
],
[
10.37332972852,
1.73198044569,
14.58691746633
],
[
9.0029412187,
3.60683868138,
14.47806046566
],
[
12.922878055670001,
7.5955420695,
12.376661556270001
],
[
14.26903025889,
8.17857870456,
14.58382178088
],
[
12.972858823320001,
5.91741067533,
14.28161937972
],
[
11.698590023780001,
8.11880816241,
14.653900690990001
],
[
10.28876195215,
5.87117118907,
14.59342105166
],
[
1.38195102727,
0.76415804685,
12.46222947717
],
[
5.1990687731400005,
7.5172714994300005,
12.54640037079
],
[
9.05863180618,
0.74278987959,
12.543897363580001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1446690418116592993074192687086740523230855948984001806595266305734074423763985414223929691825570934843502808145112915411345108957384049346308016986739373
| 1 |
VASP
|
DFT-PBE
| null |
[[0.35642499133968747, 0.34431457582088454, -0.0060801474712040135], [-0.21397090018608664, 1.0274045403381773, -0.2684248325787304], [-0.0027598233658619703, -0.394843974595444, -0.052665986455788544], [-0.5814166730381933, -0.8846912818701747, 0.12666391114698197], [0.20212376574858076, 0.3945009892805512, -0.308408589917274], [-0.3411670299251437, 0.2103358729132567, 0.4233359241120604], [-0.2295559060688041, 0.7527103270110606, 0.5073477858680565], [-0.6278677861569578, -0.3541927585781435, -0.1560927710739953], [0.37580289029984076, 0.28776467919510246, -0.5767274929984513], [-0.10408601576317324, -0.12118591630507261, 0.3424937197488672], [-0.2805357623183952, 0.40330650731986933, -0.08125100994841032], [-0.10957069547628741, -0.39236183049501255, 0.515164457189925], [-0.00741506482871802, -0.2677640587711782, 0.23864167447786228], [0.2749487526537613, -0.4770174967701179, -0.3574518904009184], [0.04706920659477836, -0.22134996955447106, -0.18929704056913957], [0.2632959937020568, -0.07251696860889746, 0.35693766953901007], [0.366389563201747, -0.6633505682912179, 0.20562612403903838], [0.042277182382654696, -0.14587674521046268, 0.5381377884165411], [0.2637207401339931, 0.10482700802518313, 0.12992407141148074], [0.9309223084600424, -0.29923797506600097, -0.3356566391689341], [-0.2534800316690888, -0.7748984429815429, -0.24853991184873558], [-0.025061067925964037, 0.23352569112273636, 0.6187377947537755], [-0.06857083771461298, 0.7014605048089676, -0.14191673035290667], [0.20320465800031207, 0.6404816238995691, -0.1581969628409242], [0.30874180503579063, 0.2926400071868553, 0.14578675655962872], [-0.6871816199154972, -0.5323985693767824, 0.1459790751619824], [0.08718306181138474, 0.32026703721374183, 0.42584994990593017], [-0.05379778657284877, -0.02243185665902678, 0.21681865531933492], [-0.17994696263706053, 0.18797189340800183, 0.24832959551621508], [-0.266620945795156, 0.29844196117176686, 0.0882798949098352], [-0.08581780542301815, -0.16519396610891074, -0.2729659170102428], [-0.287671605219097, -0.4044969286151871, 0.5838705349912199], [0.04831773484749177, 0.1329847139815591, 0.10071169846733082], [0.19580296291400365, 0.16315096662454895, 0.220295816787559], [-0.8234167239651788, -0.29507895673488643, -0.5670154035795888], [0.1222169291331988, -0.08436513148812713, 0.13969066824170553], [-0.21184305425950997, 0.4395606207469918, 0.049383200473365814], [0.25543407094434045, 0.14256876240580643, -1.000601292132068], [0.40561484476897575, -0.8039724905138393, -0.03533777185120188], [0.33524886202544085, 0.2607048347789007, -0.6237658463415152], [0.6462234140436374, -0.8099976163528192, 0.4080949319859596], [0.33591169271644067, 0.6841497737136857, -0.29666275698956407], [0.06381275207937527, -0.45860376192604274, -0.12970707020775543], [0.2648258007662341, 0.2162499270460643, 0.008394141349791467], [-0.4206306081575607, -0.5138048572310393, -0.4128555887255068], [0.386183981060046, 0.1354200639835569, -0.33059876277120387], [-0.29947194555816925, 0.17247481929267067, 0.5273448067459474], [-0.5750825004612066, -0.695214778220229, 0.5060154396148521], [0.3564748707632926, 0.2228900610358865, -0.2621636793641347], [-0.5188509065489457, -0.5469978138672216, -0.3526495817715566], [-0.036770905393340374, -0.25158975578071385, -0.15682193625618132], [0.27481505522966515, 0.9917232689512206, 0.02484612360568636], [-0.5634996755467216, -0.6511943871157051, 0.41870279414626643], [-0.4040439000358459, 0.06096191162095553, -0.4896817281571961], [-0.1476276672452605, 0.10092818545019423, 0.2109966467208089], [-0.10453287369217158, -0.3162987948223953, -0.3293348078926332], [0.4765834943626673, -0.08081495065751207, -0.3023978622624276], [-0.5030848949228365, 0.2993315632628683, -0.22163999012058735], [0.28398567008093817, -0.5548155136308138, 0.19465882149625766], [-0.3381495819074657, 0.36660553596374845, -0.04967476370206784], [0.15386979428796563, 0.4148327679395444, 0.5877266772346704], [-0.28750294077639116, 0.34111972160584814, -1.158568398247719], [0.19821774408152515, 0.7875832432030972, -0.5670097471501078], [0.6471418125030056, 0.24622077576152904, 0.10404487809422058], [0.8399232136324359, -0.0993017048639782, 0.4598276075773846], [-0.3005106716992241, 0.2893345954865086, -0.4546026093995341], [0.17502586898859787, 0.17396811667565246, 0.43810897525382464], [0.17408690169475327, -0.468950914109362, -0.08697891612920715], [-0.2635207082187107, 0.47847377025104226, -0.2043318301296151], [-0.03292299068368039, -0.09857511078610173, 0.23317910626181013], [-0.5623128537974372, 0.7413496455089199, -0.3799007163483882], [0.45820575497892574, -0.44747190870745135, 0.27617774051372224], [-0.12868068536738642, 0.009511029061856345, 0.4282246218462229], [0.14964392724480305, 0.999652554641847, -0.18698664623658545], [-0.30937789624197115, -0.12049994567528692, 0.43054890014204844], [-0.2548159774683266, -0.15159693807833086, -0.5415666131237459], [0.39293878630207374, -0.3290756405782314, -0.22441986810006376], [0.19817763485429632, -0.2704076682222489, -0.022448825947469758], [0.0450267213312785, 0.5980085233685273, -0.5428938171683313], [-0.0739840407279219, -0.23527969848270563, -0.3300758001546431], [-0.7256165440179729, 0.08185984744890978, 0.9394141517735964], [-0.5281238513517384, -0.27718458496133874, 0.5807137331199647], [0.5374754719464032, -0.23385787779952913, 0.006065235066208672], [0.16730792807221584, 0.18024109697007207, 0.567041628843546], [-0.32347988915894504, -0.47310479023185753, 0.13246997889878884], [-0.1181201315263752, -0.17015568320546412, 0.13610294928817115], [0.5423436008460893, -1.2117501482280015, -0.21167284715421836], [0.019557876261821164, 0.8226443642305925, 0.2679250099009555], [0.31001501588987557, -0.6747235910940443, 0.2763428054103948], [0.04595077622012776, -0.10297272759714171, -0.11082488015848181], [0.1053371151201962, 0.5095995590223531, 0.4874289265611757], [-0.2158910008844523, -0.01676874230683042, -0.4504137662584289], [0.10328485966032006, 0.3358026778937161, -0.3074310560587863], [-0.6969127355062503, 0.10870783287000524, 0.4956734296401519], [-0.08569593507874587, 0.24462360576444175, -0.2946315845850262], [0.8238774658574486, -0.31496079213970984, -0.7247274561477335]]
| null |
[]
| null | null | null | -338.827447 | null | 1.344351 | 0.649209 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:56:42 |
378636683656020080681440706912465477044117808887154603763171498375307379632663135178302482546597330120633167006530079588062750127120455451434560253809192
|
PO_3786366836560200806814407
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3510703781810702675775683961619146196825799185475189145128023698686382287518341042662140828544319276288542502115583692655704007873393107193828001070676524
|
CO_3510703781810702675775683
|
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
]
] |
[
[
7.3345519731,
7.3325305169599995,
7.32949833275
],
[
1.8407898204300002,
1.8442506380099999,
7.33743069598
],
[
1.81787116456,
7.31911058824,
1.81269052173
],
[
0.01582768407,
1.85769173381,
1.8553580632400002
],
[
7.33557857648,
7.324439400629999,
3.66219059558
],
[
1.85681859176,
1.82837003624,
3.68225169565
],
[
1.84860047295,
0.02246885542,
5.516892479340001
],
[
7.32462990435,
1.82897858979,
5.5270315106600005
],
[
0.02464906466,
3.66060835635,
0.01500745972
],
[
1.84332987003,
5.4917989060000005,
7.32266136591
],
[
1.8280419465,
3.66565141316,
1.8533418988700001
],
[
0.0025294660600000004,
5.4799506329700005,
1.82686188179
],
[
0.01204936029,
3.68179131166,
3.6727000508
],
[
1.81192850685,
5.52040092285,
3.6509879184900003
],
[
1.8484311363100001,
3.6512577987599997,
5.4905288812
],
[
7.32543954516,
5.51511973639,
5.509970844180001
],
[
3.66423851057,
0.02125174832,
0.01537788362
],
[
5.4939420728499995,
1.82267079995,
0.00828162005
],
[
5.515479576750001,
0.01972771856,
1.83503237467
],
[
3.6755681901400004,
1.85732130991,
1.84329811941
],
[
3.68925799913,
7.32856168946,
3.6779918208
],
[
5.49202116034,
1.84472160554,
3.64398161501
],
[
5.50107008704,
7.31959213931,
5.50864260991
],
[
3.65674007248,
1.82859229058,
5.49012141491
],
[
3.68342117682,
3.68924212382,
0.00103189515
],
[
5.49014258199,
5.51542136728,
0.01458940989
],
[
5.526798672780001,
3.69178217342,
1.83092066938
],
[
3.6587721121600003,
5.49561956394,
1.8331590880900002
],
[
3.69258123069,
3.67186924291,
3.6813785536
],
[
5.51290777653,
5.50992851002,
3.66060835635
],
[
5.50437744329,
3.66443959783,
5.51885043424
],
[
3.6583593541,
5.49416961896,
5.51660143199
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6039016643254155715195499194497583331601265934119489451815805050566557443509301405695731012511924283876153527048128082039561825162864515876281622957280118
| 1 |
VASP
|
DFT-PBE
| null |
[[0.0254601033148049, 0.03242985287711031, 0.08032592661783725], [0.006830909929590166, -0.006140825532909196, 0.06471315280857674], [0.08169992476085629, 0.13188890932483247, 0.09539002676744159], [-0.028890984905457228, -0.14185913761637295, -0.07201200372250348], [0.015593747637369901, 0.1419686666599594, 0.05024811996309562], [-0.12139314731242168, -0.04100705685374114, -0.09022416398871057], [-0.0860749158539723, -0.14021568774171392, -0.06664919435366158], [0.022664798709471252, 0.02033486398416464, -0.16291596769065686], [-0.11553977124131923, 0.03991896550994312, -0.13029585309464045], [-0.052011897519441165, 0.03288288145645154, 0.03770215937425635], [0.13048200104665128, 0.017297875573734082, -0.04424716250462549], [-0.002511968910422159, 0.15757784092318655, -0.0354071916675595], [-0.06865311305251831, -0.08825675497104932, 0.10855973726177565], [0.15821393212936716, -0.046828037010543354, 0.1599211453909028], [-0.09361287946868642, 0.11295015498074891, 0.033201184169972794], [0.09941380501187422, -0.09360876570179115, 0.005117011796849724], [0.014045942843025848, -0.0862847179656309, -0.024981877913230154], [0.05124982220209303, 0.09369104103969648, -0.012141782991379328], [-0.031847754861430086, -0.09328274967534127, 0.0012459571484038671], [-0.06485919153335871, -0.07165873399037247, -0.03606899391683551], [-0.10987408578481332, -0.009163929980068227, -0.09287291564840033], [0.1294818414702396, -0.029317788220841138, 0.1798081230043453], [-0.03123377515231155, 0.11402796190730875, -0.02956410001369522], [0.17796772653957538, 0.0341221537336506, 0.1002041624766273], [-0.06650984050008443, -0.14983778850974247, 0.024205918632610495], [0.07495283283175719, -0.021762855317684054, -0.043063940301374434], [-0.10957686612663031, -0.10486403192724053, -1.398680744390639E-4], [0.0433277356035334, 0.06567988802896439, 0.051080129317663286], [-0.09260192125417466, 0.07776304984208617, -0.06108018241919445], [-0.048033884931718375, -0.042735867391476924, 0.049322008190798725], [0.04799480414621334, 0.01867598748364839, -0.035679214503509], [0.04384504179061318, 0.07561206397672365, -0.10370189277932772]]
| null |
[]
| null | null | null | -119.19486 | null | 0.229781 | 0.137081 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:04:53 |
3653927341334422291376476421088174384187375530021976401698188096271139388389490183220549906678198710160138349428035897354098885069803807302948127705477556
|
PO_3653927341334422291376476
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3517760117066508079740669572835433718534895934751112887503173388435805846504528551596715993296959422083266479308228204163508425564621546082374088210468584
|
CO_3517760117066508079740669
|
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
|
Cu68
|
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
] |
[
"Cu"
] |
[
1
] | 1 | 68 |
[
[
18.09394278197,
0,
0
],
[
2.89503211514,
4.2201971585399995,
0
],
[
0,
0,
18.23750850207
]
] |
[
[
2.9075894853500004,
4.21555098448,
3.98678247561
],
[
3.98209925916,
1.93556012936,
4.30572803705
],
[
5.44557000328,
4.00982813396,
4.31091926342
],
[
19.544787362870004,
2.13111219794,
3.9790406161000003
],
[
7.97874030228,
3.83711005293,
4.633547896780001
],
[
9.0559118364,
1.53547056674,
4.94888976285
],
[
10.50308922069,
3.66367758295,
4.92170064859
],
[
6.52518104337,
1.74528924724,
4.63693992135
],
[
13.03550808835,
3.48631861963,
5.26036863682
],
[
14.11181177219,
1.16251190891,
5.533080003769999
],
[
15.54726788593,
3.2743779393600003,
5.56245991081
],
[
11.588547666630001,
1.36476865008,
5.24745142625
],
[
18.11307782229,
3.080868494,
5.84626811945
],
[
1.08075935418,
0.78473244861,
6.15449784664
],
[
2.52341756689,
2.89930257353,
6.15650871924
],
[
16.6555814865,
0.96860028903,
5.87028746348
],
[
5.0459884505799995,
2.70867185105,
6.467908216660001
],
[
6.170939376030001,
0.41504939641,
6.809021002630001
],
[
7.58923957143,
2.52798965617,
6.773211595039999
],
[
3.61468108452,
0.61708917501,
6.469051238980001
],
[
10.11426054463,
2.37045895504,
7.07901769157
],
[
11.221727462,
0.08129217074,
7.42198788881
],
[
12.67025953941,
2.1695780740700004,
7.40219137724
],
[
8.690118235149999,
0.25023192799,
7.093009131450001
],
[
15.20623976828,
1.96707261971,
7.72530156167
],
[
19.179649941100003,
3.92302193888,
8.02016956961
],
[
17.757047536690003,
1.79384123699,
8.01422162013
],
[
16.65483005516,
4.0982483188900005,
7.73217027913
],
[
2.15368159699,
1.62125015844,
8.32292231485
],
[
6.13076954996,
3.51471954922,
8.64139161699
],
[
4.70426181929,
1.44217136987,
8.63657081452
],
[
3.62252877943,
3.70288959865,
8.36779123268
],
[
7.2197205641,
1.26180138942,
8.95809875972
],
[
11.239772397700001,
3.1565302214599997,
9.27284794755
],
[
9.79299189616,
1.06842953008,
9.25833791421
],
[
8.688049153080001,
3.37445060183,
8.95055798747
],
[
12.32226216067,
0.88969999833,
9.60338777706
],
[
16.26794875046,
2.77908943444,
9.90578068194
],
[
14.85209864457,
0.67821970205,
9.91098778362
],
[
13.74898156214,
2.98919916229,
9.573378149389999
],
[
17.34789846383,
0.49019782218,
10.18397961438
],
[
3.28060106088,
2.3991720990600003,
10.520218680180001
],
[
1.81561157877,
0.33318042274,
10.52035097443
],
[
18.81396746702,
2.59055954465,
10.22746738024
],
[
4.3508403763,
0.13465967119,
10.84718127317
],
[
8.30293000779,
2.06705003032,
11.11634186245
],
[
9.79568011532,
4.15727801324,
11.1483306121
],
[
5.78368235566,
2.22563908545,
10.84233930362
],
[
12.30150783873,
3.98070223188,
11.451882414610001
],
[
13.385939681290001,
1.66408174482,
11.76266806671
],
[
14.84338839115,
3.8050895526599997,
11.76022856074
],
[
10.836438980070001,
1.8655605957999999,
11.46148168539
],
[
17.38191925316,
3.61140018712,
12.07850206739
],
[
18.476267872700003,
1.2890116707600001,
12.36521016599
],
[
19.89584867644,
3.40904819409,
12.3984583569
],
[
15.91760182584,
1.4730012218900002,
12.062007620300001
],
[
4.34171736482,
3.22556136111,
12.70377761059
],
[
5.40854878036,
0.9131901653600001,
12.99911129429
],
[
6.8573401545,
3.0204417723700003,
12.99116834752
],
[
2.8765003366000004,
1.13623827086,
12.69084981648
],
[
9.408322551320001,
2.84643779123,
13.29345012523
],
[
10.47440782729,
0.5537202292600001,
13.59463121478
],
[
11.962342424120001,
2.69057928942,
13.63898153915
],
[
7.97387187388,
0.76291977267,
13.28553892908
],
[
14.47283748867,
2.45932894042,
13.94161257368
],
[
15.58277037086,
0.18781020907,
14.23869254148
],
[
17.023851636110003,
2.3155409659800004,
14.25670043479
],
[
13.01199146247,
0.39295096489,
13.91912784295
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6677281404203874539110108519597703584683825634886087692714986136068830800119918960882838926873638580411133035432616050475407832506887119460468997176682140
| 1 |
VASP
|
DFT-PBE
| null |
[[0.1374759189894664, -0.03386195797752499, 0.3356957199544392], [-0.011328799808702269, -0.13072471329347202, -0.08292171352875047], [-0.05008716883331831, 0.176932085723692, -0.07946820622017417], [0.1476220108157795, -0.22856603090963057, 0.34672061523375364], [-0.019426749942034544, 0.1009950341622423, -0.04835578719127299], [-0.005146836606840406, 0.08276076239897316, -0.14902274844361776], [-0.007968880696993284, -0.028484236203687747, -0.0016681324760306005], [-0.05977200454649967, -0.11323091957135085, -0.09460789683647902], [0.007623838498652799, -0.09985912027828682, -0.05829979021885614], [0.013323976752906561, 0.0029922511954445325, 0.11284371126233389], [0.09074815504699514, 0.016431927642280467, 0.05473675386669336], [0.0073240477361602475, 0.013207248617253371, -0.018935154798050184], [-0.25077471571458915, 0.1194247098530366, -0.1953417068008719], [-0.05623673612087995, 0.07295302789979571, -0.14309172502236717], [-0.0669407575823636, 0.11723001521441188, -0.10516999334007597], [-0.13480608427443838, 0.15482881619542466, -0.3391106606983723], [0.11561176216198639, 0.06305581897064622, 0.0687698411881715], [-0.15196666287804292, 0.106858180429721, -0.1475047684592644], [0.006186076968757128, 0.11487694055031938, 0.14898983830845566], [0.033164160267915396, -0.11328182743667979, 0.07300496420684846], [0.15272976663711488, -0.057363908250183, 0.11396008475353685], [0.05083021797877584, -0.09726487602995933, -0.03810273742568293], [0.023649017439163783, 0.02903188142162011, 0.012037910377273845], [-0.017047964234846637, -0.0437910486001128, 0.11906115570366743], [0.002402954087697594, 0.12649576092513795, -0.05342189112279379], [0.02743676830798049, -0.15407599685359086, 0.10364172893848443], [-0.12602987682424902, 0.04353805193605391, 0.13316212017891746], [-0.01889607401254515, -0.10699907694588388, -0.07005693600552804], [0.11964376794020956, -0.09370903876986326, 0.08244811611493291], [0.1595560485789479, 0.2432120694985034, 0.0958667095064306], [-0.10619997772647836, -0.23301198448168992, 0.10882816055169178], [-0.06741795454221453, 0.1231620670773863, -0.19462899668626696], [0.20411482892588978, -0.12126973430556368, 0.058151180389764634], [-0.13049794189337044, 0.15851680821703115, -0.03208583912049364], [-0.17705395606796429, 0.0077349102048249975, 0.09319070414105968], [-0.035835023424667226, -0.10918605827157998, 0.10622671721129759], [-0.04997301180197466, -0.12310910232860975, -0.10291102109371272], [0.12549303024441671, 0.12575271177968045, -0.033283973728740035], [-0.16625788907219904, -0.04618320404971032, -0.06997311800503699], [0.08522490876923786, 0.0010161004231308466, 0.07551899000071825], [0.16983892315452861, -0.04603716532492836, 0.11564107275111517], [-0.17497290423982131, 0.22117976244917942, 0.030777147026936957], [-0.038089881904135224, -0.19020464039040774, -0.028356195209072576], [-0.008424994601505966, 0.10628379572696942, -0.18671513762149786], [-0.057589136987698845, -0.11550171889753802, -0.1540158330127476], [0.13764304076958658, -0.04316884135720373, 0.0013009787806280576], [-0.1413510874048075, 0.020535924341170797, -0.12233211460626628], [0.027695935622382286, 0.08666986939120024, -0.0663910554809836], [0.04174702067402722, -0.07387811123036879, -0.13134692053638108], [0.013271012004130004, 0.22779110007073472, -0.03063573628991217], [-0.08211078722952105, -0.18141403475608495, -0.012863234860636704], [0.12676109888988266, 0.027417742136089884, -0.09002413207342823], [0.0019962053859281102, -0.25677567317305927, 0.1635109212278848], [-0.17282088993273498, -0.009226150704359134, 0.32530485899785766], [0.17525572571387088, -0.020400170033626996, 0.1216420302095853], [0.24207204184765266, 0.10602411419170571, 0.27978859940604245], [-3.177884926593437E-4, -0.003222107920717553, -0.07447974963880154], [0.061872082546533265, 0.02043616549396058, 0.028709979162065496], [0.027830147267340358, 0.10181881598301944, 0.03626902583211785], [0.12360995344810845, -0.13750008736997607, 0.02428510864534438], [0.012597896895892009, 0.10257214954571513, 0.06325585088592856], [0.19195864775037705, 0.04308296647326504, 0.15651597484334587], [-0.15155168664248292, -0.11071792221920489, -0.0793098261947064], [-0.12415914132862653, -0.09395380790013164, 0.08957573148184417], [0.11217008193323397, 0.13585972282048853, -0.027061901299649326], [-0.18165983232807714, 0.12808213228412513, -0.27977677232621856], [-0.1866436609216926, 0.048849953439566884, -0.45726164547646203], [0.05287784545089478, -0.1616340150819194, 0.11910075071003436]]
| null |
[]
| null | null | null | -239.970823 | null | 0.496297 | 0.196645 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:59:47 |
6000540845700152797905716229512254420135251916052360775694628594173209215253675269300822780085393577749016867407168203758862867392898804449466621708463185
|
PO_6000540845700152797905716
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3544039919289798921428464755891934947976535695766822765350652588520717554401313934746973604158279903189819070905341706040480080712230670700724636945287603
|
CO_3544039919289798921428464
|
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
]
] |
[
[
2.5672175471800003,
4.4288410661,
3.9865020118000003
],
[
3.82765895171,
2.21403952561,
4.0066795308100005
],
[
5.129402621090001,
4.429359659559999,
3.9823585558900003
],
[
1.28011091362,
2.21111846857,
4.0089497001400005
],
[
5.14061058995,
2.9726200468800004,
6.09515064609
],
[
1.3020400085000001,
0.7518388062900001,
6.07440161592
],
[
2.55359123943,
2.97338206176,
6.07024757647
],
[
3.8335486917200003,
0.74246178985,
6.1017283162
],
[
2.56208982205,
1.50570965226,
8.206852631670001
],
[
6.43618934728,
3.72237918756,
8.197740203730001
],
[
5.13257768309,
1.49351741418,
8.205307434829999
],
[
3.86617245377,
3.70216991793,
8.21280058115
],
[
5.13620783731,
0.01678020267,
10.3018590829
],
[
3.84700037106,
2.24190069466,
10.27452179908
],
[
5.15527937639,
2.98273261935,
12.358177403660001
],
[
1.2787297616500002,
0.71973892947,
12.385689315890001
],
[
2.58372257781,
2.97537176728,
12.35725134391
],
[
3.8325697142700004,
0.7175322613799999,
12.37749765593
],
[
5.1284501024899996,
1.4761286579600001,
14.45841741542
],
[
3.8514877920200004,
3.68634223386,
14.453628363570001
],
[
2.58907255728,
4.44372152334,
16.5474706254
],
[
3.85704944229,
2.22009860226,
16.58098869658
],
[
5.1248675742,
4.42762925077,
16.56631991014
],
[
6.39655928175,
2.23369845116,
16.587222401640002
],
[
5.141568400320001,
4.432021419870001,
10.30872250859
],
[
6.40127954059,
2.24129214111,
10.27165895151
],
[
2.58734744026,
1.4936285413500001,
14.482209213339999
],
[
6.40764024813,
3.69849213778,
14.48217217095
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12042480753130172739252565955778545783089914551686706654106187792366762631235236378127520745760667504553425192401166876002380488220492307112978687138529908
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.051212798300035625, 0.09034911965815429, 0.08864190639661866], [0.12445378988250001, -0.0411587520080041, 0.032252960900613845], [0.01701299721623687, 0.0023808425906355363, 0.08343284906548734], [-0.07413470744046105, 0.005495992572076158, -0.05939610909644469], [-0.10763208282689303, -0.06973503374597344, -0.013539949514908058], [-0.17335567962911963, -0.08639784655525073, 0.11729892080990759], [0.1337560452744216, 0.041020940817012665, 0.15158665366109267], [0.14936213421247727, 0.06860991850011802, -0.07901209231566149], [0.06735779070137125, -0.09900602786838092, -0.32229872383914165], [-0.01851915012076635, 0.0470157276251399, -0.27466695962143556], [-0.007576015958495325, -0.09230110204995828, -0.3365806940577834], [-0.09501618820083424, 0.11997081240838325, -0.3646705228603875], [-0.009734200915924557, 0.010766242185774563, -0.12285816254799849], [-0.06462213571601896, -0.15769714016314929, 0.09369412636486793], [-0.22724499751538807, -0.39353476828102546, 0.21675386349073447], [-0.09071781601614255, 0.20185791356297417, 0.04401679155849056], [0.036687087392849316, -0.1346708441877565, 0.11446710652337846], [0.26649496168398845, 0.35161754050170657, 0.039674196379674766], [0.10735183245715299, 0.004748829659723364, 0.08391107446706209], [0.029145010011239942, 0.1167677306595563, 0.12292192593487512], [-0.07675980494050304, 0.013241187194139322, 0.16662092900070632], [-0.045322912547737695, -0.0371252035671952, 0.07475588624164631], [0.020057184718734147, 0.128957850411955, 0.17240385681372733], [0.11476895416931866, -0.10505172254183708, 0.0855421830410353], [-0.08225785439602683, 0.31158698906472937, -0.20682271598469903], [0.18710388859310056, -0.18652898966948706, 0.09865481501969753], [-0.1959227763748283, -0.08320607766538576, 0.018266153456707457], [0.06648001569009375, -0.02797515755039851, -0.02505078350872587]]
| null |
[]
| null | null | null | -90.707777 | null | 0.50348 | 0.220371 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:56:42 |
2904371021853273273723143652688913252618677679141105032393557976409432290504414286642713467522565546686389648177571763515216867025558031403838082816133624
|
PO_2904371021853273273723143
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3559862241549526270542354738029290855987192477850220376947791184026584575959388527435493771722062882457183168729585156074354712555364877068228506879077975
|
CO_3559862241549526270542354
|
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 |
[
[
8.27757713772,
0,
0
],
[
-1.65551436919,
4.96654839934,
0
],
[
0,
0,
18.557978093270002
]
] |
[
[
0.81281058023,
4.60070188039,
4.88104927145
],
[
1.68060794253,
2.1792725967099997,
4.73971138652
],
[
3.48689013079,
3.84604256069,
5.44690882109
],
[
5.98119237914,
3.4555787277,
6.00250233693
],
[
6.4466511765700005,
0.81173105915,
5.64502739812
],
[
0.012139320379999999,
2.92462898475,
6.59321203849
],
[
0.83205145595,
0.40937132719999997,
6.46171155399
],
[
2.4471419941100003,
2.3785712384499997,
7.14228080192
],
[
1.89552788931,
4.9180175766700005,
7.254228196270001
],
[
4.93894123525,
1.9217221508100002,
7.6297798214000006
],
[
7.374208497480001,
1.3046276840300002,
8.10530885714
],
[
6.62892090245,
3.8171494964900003,
8.41478215028
],
[
1.67186064672,
0.6860673969600001,
8.91426173704
],
[
4.00858985978,
0.48136056628,
9.460319483340001
],
[
3.3375722567,
2.99896247794,
9.680002023120002
],
[
5.147579851040001,
4.545789183099999,
10.43911172139
],
[
-0.80459246142,
3.97363242716,
10.86435835859
],
[
0.11041807282,
1.46745015516,
10.719009312
],
[
1.5446094535300001,
3.26874220431,
11.430969339570002
],
[
2.3846197315600004,
0.8057778179,
11.15957033158
],
[
4.19979738519,
2.45377258192,
12.04287257998
],
[
3.11747166709,
4.8590090494,
11.94429748842
],
[
6.60479043125,
1.4905011052800001,
12.48132218333
],
[
5.8309696123800006,
4.35053874541,
12.76852770831
],
[
3.0968919735600005,
0.7186276577699999,
13.781388361620001
],
[
2.24205944776,
3.29900054517,
13.909348651990001
],
[
0.11867852579,
0.10722184374,
3.8718875653700002
],
[
7.299959672610001,
2.3498686779700004,
4.05102985518
],
[
4.28601090203,
1.40099081573,
5.14222987157
],
[
4.2160589944,
4.37498143104,
7.87050773047
],
[
0.91141742241,
3.35990881787,
9.04679940846
],
[
5.784190365580001,
2.23568815668,
10.0006515345
],
[
0.86072226581,
1.30335236746,
13.5791580793
],
[
-0.21940736774,
3.73851908606,
13.419309582910001
],
[
5.75775797443,
0.00364073776,
14.72337104755
],
[
4.741251291589999,
2.64142932966,
14.49454962098
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6161035391844511669572464304186202121570924935846842388696338324178680306152714080792447294466160534227597470458641868959090383454853879107962943315292948
| 1 |
VASP
|
DFT-PBE
| null |
[[0.31726501582192107, -0.21102390042649002, -0.2655878760835822], [-0.01988389228827104, -0.3128766549863954, 0.10525483978229086], [-0.5876228046205649, -0.29873660972564037, -0.28847173288022643], [-0.5259697801612045, -0.08431370940193629, -0.6564204137352794], [1.3409630521874631, 0.08231287602825102, 0.8477835937275666], [0.45716754305873275, 0.13234708011279278, -0.12806413455395835], [-0.06704874396336435, 0.43982750137432225, 0.4631777564927173], [0.06650007030370818, -0.2751148459921577, 0.192233755911498], [-1.0250602074287372, -0.4643486373952826, -1.2478201705865608], [0.12344694543488352, 0.1750958030258174, 0.059086033916713965], [0.36707399116894696, 0.07840788280291922, 0.5839296703903393], [0.3385439893085494, 0.30884362076644845, -0.40545080831402697], [-0.754031360405303, 0.6436487101880625, -0.782368529442485], [1.103823416847235, -0.14385585722316296, 0.8248205469181886], [-0.2982717540664752, -0.6494964298296838, 0.0502409208710289], [-0.7789736433121662, 0.7841374492074497, -0.33762559084918115], [-0.08518377110028519, -0.5420494665130778, -0.06491215628213527], [-0.7531474147436826, 0.014677920282311175, -0.2272218575766022], [-0.08134099859924429, -0.33818300626348974, 0.4087608480021309], [0.7527746046187991, 0.44837950852871955, 1.3851839894281313], [-0.33668353823016506, 0.030251099085204743, -0.25358801805008957], [0.5989927420982198, 0.5970438450315873, 0.07500374069708611], [-0.2551815885011435, 1.4398950322517292, 0.25101074309020505], [-0.033974058125421, -0.7522063905663904, 0.39270790113507686], [1.0771322687890217, 0.06173787090157518, -0.13110986471904135], [0.4689056626735141, -0.11056314173977048, -0.16504792738412877], [0.20512373025695393, -0.22930702317164048, 0.5754887349421142], [0.40360886918667144, 0.8951875581034473, -0.034602950239534885], [-1.0382494583158237, 0.374836669300315, -0.2210938875652407], [0.049028902299510985, 0.00890579110739025, -0.20504196913991052], [-0.2947935641565273, -0.7234717288029533, -0.3533288675301375], [0.28019483388695005, -1.08740640160995, 0.7461185297822578], [-1.1569172350601313, 0.05428578217079977, -0.4009138376494099], [0.42127852644356517, -0.31283500309658085, 0.05843194498036657], [-0.49279687813863676, 0.744810351909563, -0.6268018063102219], [0.21330806949508677, -0.778846630759275, -0.22376372228026875]]
| null |
[]
| null | null | null | -101.507866 | null | 1.680305 | 0.853639 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:02:16 |
8652035069477494600448741171375329304906937569043377525040322233856775909302896164362997644827456572660075955210636287399166436208306672156385408946223522
|
PO_8652035069477494600448741
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3567516031838909801226535341928974472431817738599019404721311089076033146543197921010479067697782335804263752417496959537827401055674177949564180154645840
|
CO_3567516031838909801226535
|
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 |
[
[
7.5357821108900005,
0,
0
],
[
0,
7.5357821108900005,
0
],
[
0,
0,
7.5357821108900005
]
] |
[
[
7.41763805387,
0.25386737398,
0.18339158111999998
],
[
2.1178192717,
1.9384282687,
0.03325877445
],
[
1.95531959854,
0.13788765089000002,
1.83860961119
],
[
7.51857856662,
2.1498873979,
2.0364318491
],
[
0.005011306189999999,
7.25614910878,
3.79908868548
],
[
1.9093817431700002,
1.85017212864,
3.7067420072100004
],
[
1.9434025325,
0.02404051111,
5.54146216745
],
[
0.08907107264,
1.7756904658900001,
5.770828646330001
],
[
0.0021696257000000004,
3.78528245755,
0.07684179217
],
[
1.75042226414,
5.5570781807200005,
7.239670536999999
],
[
2.07734781474,
3.87790959963,
1.82031067053
],
[
7.45272778074,
5.82718070506,
1.915091563
],
[
0.04393756631,
3.7675391527400004,
3.6901417247199997
],
[
1.82482984211,
5.56557147157,
4.016982607
],
[
1.7492686582799999,
3.73933931041,
5.6518220308
],
[
7.30129849042,
5.53094742046,
5.64242913905
],
[
3.9250222279400004,
7.46588841273,
7.43692126375
],
[
5.79423943681,
2.00540090982,
7.45961237351
],
[
5.4668217516,
0.06011979897,
2.04464996791
],
[
3.65094029256,
1.98011154099,
2.00222055605
],
[
3.68012969588,
7.32060815915,
3.74112792867
],
[
5.57898081675,
1.73340922359,
3.89270009678
],
[
5.59959755267,
7.466867390180001,
5.5801502979199995
],
[
3.79196067129,
1.95374794285,
5.5973485504200005
],
[
3.7354974853900003,
3.7650308537600004,
7.46153857779
],
[
5.82171959842,
5.66364913675,
0.04365181073
],
[
5.6101599255900005,
3.65462865625,
1.62157824818
],
[
3.8150380802600004,
5.73598234088,
1.65609117212
],
[
3.74870045154,
3.89570053037,
3.84863023622
],
[
5.640968610530001,
5.46463095882,
3.8143183995400003
],
[
5.68169936422,
3.6771821799900004,
5.6930978368
],
[
3.87279245804,
5.6925686598,
5.7157995301
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4907486851275725709937153805241160615355491868322819366061736783135174946703807878707772027836457417423473725921496599120960666525738229291947585338875412
| 1 |
VASP
|
DFT-PBE
| null |
[[0.4837795011042123, -0.7013396629064191, 0.03066813220421239], [-0.7574627562168172, -0.35201966121571887, -0.26071100542924364], [-0.31268073683800834, -0.5569855256680669, -0.07827469959968496], [0.1948089739879349, -1.2330419772361776, -0.6491565298399624], [-0.0918321326238979, 1.1134172354678586, 0.2333878799317449], [-0.28487990015979675, 0.19750092020002494, 0.48536381557975194], [-0.10170568739339961, 0.08673414699893878, 0.5579877421279263], [-0.01814222622898755, 0.17021070483768833, -0.6043524661418903], [0.43975962422055037, -0.028578852842278877, -0.19213605394773542], [0.26559764627995847, 0.7052343717145128, 0.7659345449167569], [-0.6790075650946026, 0.17603991252828108, 0.2609449759214119], [0.39196382354789555, -0.6418653922389643, -0.37083963054070157], [-0.16440515130674335, 0.36729099237267226, 0.5412097438455815], [0.13977191513788706, 0.12482094357790254, -0.6342677790042688], [0.2917596610712682, -0.5701398095365438, -0.08492717489019293], [0.7480813108121618, 0.23258106739941076, 0.01927402634604777], [-0.38392500881368274, 0.6278245916045575, 0.2369879401859651], [-0.8612844624569697, -0.722261767114883, 0.033691750872233334], [0.5686835360556194, 2.68937510778053E-4, -0.4441387290805616], [0.8523745575826841, -0.23547973039798797, -0.16571178651685242], [0.1109488073862017, 0.34929480486846665, 0.028844190807023568], [0.3240157072970535, 0.5606575768429543, -0.36752959085259773], [0.3991598302894406, 0.22003664947315718, 0.20118274157128854], [-0.23945260077709168, -0.30110973900334725, 0.1364999277935644], [0.2746268503942067, 0.26622859527751996, -0.12157980948529439], [-0.528850445429615, 0.216223701782107, -0.04304594257120764], [-0.33358381487458166, 0.7056313502199059, 1.2001544677919689], [-0.18779500143150535, -0.3969548512335777, 0.4253388143691933], [-0.07229173987138161, -0.39981751877182137, -0.21116891070954819], [-0.10143006501141674, 0.38782074606350014, -0.5325646627151788], [-0.10149999904863628, 0.11328902652874649, -0.3073446669539857], [-0.2651050226942503, -0.48151178710319664, -0.08972074176490231]]
| null |
[]
| null | null | null | -115.483346 | null | 1.43163 | 0.725147 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:04:36 |
1540574636557810378383100176118730573672739733068413395429101993271619806073058414226483206094828188768755972157372647951346679306019335032610470684255979
|
PO_1540574636557810378383100
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3568457647404524768226886534511783236413361807153202212803858211572944510943789726548188277336268701872561085769948821951604926259637495091048216380913754
|
CO_3568457647404524768226886
|
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
|
Cu78Zn18
|
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,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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"
] |
[
0.8125,
0.1875
] | 2 | 96 |
[
[
7.317549516090001,
0,
0
],
[
0,
7.317549516090001,
0
],
[
0,
0,
28.12059278248
]
] |
[
[
0.02261173321,
1.83141809576,
5.8108714699199995
],
[
7.2976207102699995,
3.64034087725,
4.00830939597
],
[
1.80781150979,
3.64001807928,
5.8462416606000005
],
[
7.3118979057299995,
5.47149967628,
5.8464109972400005
],
[
1.83109000602,
5.49809082053,
4.0113204131
],
[
3.65665011239,
7.30981824012,
4.0053724636200005
],
[
5.479130408620001,
0.02062202769,
5.8144381229
],
[
3.66565141316,
1.82176061551,
5.82457186245
],
[
5.46690112815,
1.84901852278,
4.00323988031
],
[
3.64545801884,
3.64998777396,
4.01461189404
],
[
5.48342203409,
3.6540201027,
5.84271205001
],
[
3.6683078817,
5.4718489330999995,
5.84599823918
],
[
7.309897616670001,
7.31128935218,
7.6569795192
],
[
1.8079596793500001,
7.30185941804,
9.47145865919
],
[
0.017140043030000003,
1.81698743897,
9.4778775762
],
[
1.82488805158,
1.83600076858,
7.67980821498
],
[
7.30360041037,
3.6648893982799997,
7.6483221834799995
],
[
1.83514879361,
3.6446589615700002,
9.48640790944
],
[
1.84824063259,
5.4927884669900005,
7.655820621569999
],
[
3.64636820328,
7.3024679715900005,
7.66672166777
],
[
5.49839245142,
7.29323912471,
9.49119166952
],
[
3.67437754189,
1.8108807363900001,
9.47255934735
],
[
5.47019790086,
1.82795198641,
7.672262150960001
],
[
3.6503687814,
3.63674247365,
7.65388912552
],
[
5.46652012071,
3.67878029453,
9.464431188630002
],
[
3.63384787546,
5.46739855453,
9.47279218523
],
[
5.4776698801000006,
5.48990974411,
7.65559836723
],
[
0.00674171498,
0.01267908092,
11.30615236058
],
[
0.01809256163,
1.8057106771,
13.150191327789999
],
[
1.82412074493,
1.82657083444,
11.323207735290001
],
[
0.01848944438,
3.64103939089,
11.31320099822
],
[
1.81679164348,
3.64780227295,
13.126060856590001
],
[
7.3116915267,
5.46556231034,
13.13319945432
],
[
1.82679838055,
5.46499079918,
11.30678208121
],
[
3.6490405471300003,
0.019468421830000002,
11.32836191927
],
[
3.66702198159,
1.84927252774,
13.1444920915
],
[
5.49912800745,
1.8540298289700001,
11.3179318406
],
[
5.48207263274,
3.6573803766500004,
13.13064882118
],
[
7.30548957226,
7.3129615515,
14.97324842695
],
[
1.8343021104100001,
7.30084868997,
16.81813936913
],
[
7.31467079321,
1.8117485866699998,
16.79287116738
],
[
1.84404955075,
1.84637263778,
14.9969820154
],
[
1.84945773969,
3.6519774794799997,
16.80751878674
],
[
1.8175801172100001,
5.487718951330001,
14.96942776901
],
[
3.64381757014,
7.31114118262,
14.97269808287
],
[
5.488110542309999,
0.02347958349,
16.81495901536
],
[
3.63749919676,
1.81065848205,
16.7959192269
],
[
5.48534823837,
1.8462773859200001,
14.96809953474
],
[
3.6401186229099998,
3.68189185529,
14.98447756289
],
[
5.50033982278,
3.6653709493499997,
16.79191864878
],
[
3.63873747094,
5.46605973672,
16.81693813734
],
[
0.0221195986,
0.00416991476,
18.649107664440002
],
[
1.82928022068,
7.311860863340001,
20.467788469810003
],
[
7.30365861984,
1.8083406867899998,
20.45005045677
],
[
1.8061710610900001,
3.67476913287,
20.46760854963
],
[
7.30918851949,
5.4668217516,
20.48015004453
],
[
1.8149289404400002,
5.47399739172,
18.64350897178
],
[
3.68120921696,
7.30715118804,
18.62615196618
],
[
3.6348109776000004,
1.8322594871900002,
20.44603929511
],
[
5.4713197561,
1.8478596251500001,
18.63303126718
],
[
3.6705515921800003,
3.65841756357,
18.641360513160002
],
[
5.48896780905,
3.64224062268,
20.46350742788
],
[
3.6657625403300003,
5.477558752929999,
20.47085240464
],
[
5.46791185622,
5.4929419283200005,
18.65599754898
],
[
0.01462116051,
0.00022225434000000001,
22.29791008192
],
[
1.8250573882199999,
0.00249771544,
24.132429154900002
],
[
1.8207022615100001,
1.83200019046,
22.30529739284
],
[
0.01861115509,
3.66964140774,
22.30213820615
],
[
1.82421070502,
3.66980016084,
24.09831840548
],
[
7.31695154608,
5.505319378349999,
24.143811752170002
],
[
1.83355067907,
5.46701754709,
22.29134828712
],
[
3.65249078117,
0.02175975824,
22.27808181973
],
[
5.50454148816,
0.0210083269,
24.11018784559
],
[
3.67475854933,
1.83204252462,
24.12758189358
],
[
3.6650322760700003,
3.66398979738,
22.26790045425
],
[
5.47490228439,
3.67225025035,
24.10731970625
],
[
3.6733297714299997,
5.47556904741,
24.13464111476
],
[
5.488459799129999,
5.48143762034,
22.26882122223
],
[
7.3010074430700005,
7.31181852918,
3.98999987177
],
[
1.85299264205,
7.29920824127,
5.84919976003
],
[
1.82248029623,
1.85390811826,
3.98024184789
],
[
5.46901254438,
5.49014258199,
3.9868724357
],
[
7.29451973305,
5.476849655750001,
9.50632083995
],
[
1.8479019593100001,
7.31506767596,
13.14134878012
],
[
5.49673083564,
7.3063891731599995,
13.163277875
],
[
3.66112165804,
3.6609576131700003,
11.34016256637
],
[
3.65780901002,
5.49856178806,
13.14639183693
],
[
5.4931218484999995,
5.49056063182,
11.324938144079999
],
[
7.29712857566,
3.63548832416,
14.95679102225
],
[
0.02393996748,
5.47315070852,
16.79713104223
],
[
5.49140202325,
5.4678007290499995,
14.978698950050001
],
[
1.81405050662,
1.8141775091,
18.633322314529998
],
[
0.01020782433,
3.65572934441,
18.61352051119
],
[
5.49316947443,
0.01464232759,
20.43927112128
],
[
0.01642036231,
1.8285711235,
24.10601793083
],
[
5.49972068569,
1.84788079223,
22.2953382817
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6011867201513681963577340174038430165909094216232854895453994964368616785263831794784079436426515521621791717111892744226737380144875603475024460902987633
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.3075128171758297, 0.05763798796958013, 0.16658081977347747], [0.013556918803351031, 0.13560878303987725, 0.22538763176217522], [0.129350715150453, 0.19829796253598286, -0.13327216344336584], [0.009968171408092844, -0.05885514874971713, -0.09733789539235031], [0.002795818826195553, -0.19041289983948062, 0.19377384739291342], [0.022353180867154807, 0.056718046847626144, 0.14270194560904068], [-0.04111607167646571, 0.010578037350316117, 0.13519792057121252], [0.03728409781352488, 0.09627191554561436, -0.035318745679311266], [0.003484874781152706, -0.007409922620098937, 0.22661302007610276], [0.021507801770177526, 0.0671197064423077, 0.2392129738554424], [-5.0907865328924E-5, -0.10829491351789285, -0.12598873915529635], [-0.05502985975798111, -0.07450700334448267, -0.16778975301982393], [-0.08785514847789892, 0.09422017430660015, -0.13587412100462196], [0.16404365404082183, 0.12425992861756056, 0.12191816681243006], [-0.16014585990755673, 0.09077283764836674, 0.004332824982439531], [0.012904886750451278, -0.01570121979750874, -0.11253106497829364], [0.039080785505032564, -0.14046405641801565, 0.04204321189048641], [-0.0378600251788622, -0.0647100674834053, -0.08793588115321853], [-0.09589499165383555, -0.21680682823951103, 0.05594208756700648], [0.19013470635318822, 0.09508303691288231, 0.04372111456289327], [-0.16444011832535313, 0.2547676407073073, -0.06596888015335688], [-0.09745719463231305, -0.02958672573161919, 0.09092813234866307], [0.13566483311382527, -0.05612515019384584, -0.061745069993641905], [0.006260124772871926, 0.049775036770139953, -0.05788018599553895], [0.08953819335892486, -0.2654258965120811, 0.006356798294910692], [0.059105060088604576, 0.18586667319934913, -0.02767896633393931], [-0.0658902043614849, 0.013574916533517825, -0.15413101848581506], [0.028414816387330122, 0.07693669691699949, 0.012367011728895172], [-0.07249177178666395, 0.12253008963810096, -0.05715513458024821], [0.013998120302868374, -0.02560922736475831, -0.18560699166408542], [-0.06774397056866441, -0.13721983700023604, -0.02058014733529491], [-0.004361107129844489, -0.03148008694516564, 0.1608050910525232], [0.20632186486520032, 0.05976120590839959, -0.04315392895220839], [-0.03818398432186444, 0.1304100101259841, -0.06770900355005463], [0.029876746297735485, 0.03164720872528584, -0.3427477448546499], [-0.03224216226251377, -0.032448879049000914, 0.16714492005899093], [0.05491673116836128, -0.16015871542910443, -0.16126583294479305], [0.09688589525473289, -0.2060498420292508, 0.06502888441778845], [0.14710007664094255, 0.12580876185362844, 0.09423405826987168], [0.04251886618775161, 0.02468980046366623, -0.12960114071020232], [-0.048781047844071175, -0.07320705300557843, -0.016541970906728848], [-0.0021489289819148823, -0.1225311180798248, -0.08916692589662706], [0.07824384634797045, -0.008572061768011749, -0.058298761777132314], [0.07086272009613838, -0.03765176572978933, 0.05432177763113335], [0.056594119619906236, 0.12901492892762684, 0.2602610621750739], [-0.07047602600798332, -0.06500471603727877, 0.007154869072592409], [0.2115910860371749, 0.10223482066030327, -0.0065480884555405875], [-0.16372072333954338, -0.11168105789355916, 0.09361699323558167], [0.027368891154208593, -0.23622072265999786, 0.013677760705899489], [-0.30647203415132723, -0.16527109923819697, 0.18049306519240715], [0.07436507838659598, 0.14688976030842205, 0.07648778210455352], [-0.1738899551046424, -0.11526106353416492, -0.1327579425814575], [0.04176193307902256, -0.1364279368728972, 0.08657216742743766], [0.16649288800609116, 0.1537078147164645, 0.2285110092774064], [0.1705300359929334, -0.05775882987212858, 0.09342570307495178], [0.08361179792543143, 0.12799574317932455, -0.004181129828176576], [0.24204375970024772, 0.13492281241009157, 0.0654022087635339], [-0.18045912661552121, -0.03099106290549082, -0.03423888186930379], [-0.007538992056437927, 0.060667777287943966, 0.09651874155933035], [0.007055110225382194, -0.061108978787461306, -0.21344999445297347], [-0.04542215717408601, 0.0155999182877128, -0.041139725836113486], [-0.019457088972887133, 0.12258613971204897, 6.900843966809697E-4], [-0.14119373582106357, 0.024018228018013957, -0.040891871380673676], [0.04371802923772182, -0.05750274788289825, -0.17558174174032076], [0.06680808859999125, -0.2582879967279317, 0.1147417004636375], [0.1473309618079394, -0.11757505741275237, -0.31633067651583363], [0.2096807555351855, 0.014964855523256021, -0.002776792654304945], [-0.062147704928516116, 0.14272508554782654, 0.09862396176798302], [0.12608901222336846, 0.04571012085675466, -0.16568504703203318], [-0.01707110417363251, -0.041693027483526844, -0.3666615860376965], [0.05804473667134961, 0.18818066707793657, 0.26389763211048956], [-0.09002773161946159, -0.19883583755753895, 0.3576848324513629], [-0.12271366648580223, -0.20010801996990016, -0.18529794492607854], [-0.1324406683096601, 0.012885860578560672, -0.2437787408883264], [-0.1427708512045364, 0.02182301915852733, 0.3074480253472292], [0.04784413743367421, 0.09217717482223838, -0.15028001845098363], [-0.04350874134692513, 0.11443779593424969, -0.3837578870335625], [-0.012881746811665405, 0.03988811225822863, 0.40069580800396076], [-0.0865809091820901, 0.02309777267519806, -0.24664809329777485], [0.04191517089587124, -0.06122570692311449, 0.15033092631631256], [0.2224560586284359, 0.17610573279860534, -0.27235090885940044], [-0.12721772701525724, -0.2589508274189315, -0.07903677491703309], [0.34549162737379274, -0.013025214432137824, -0.34076182388595994], [-0.33050671723692227, 0.195632755808712, 0.06072999801223487], [0.13567511753106343, 0.6573156722558618, -0.07094910920093898], [-0.20272900370304686, -0.4176028757226445, -0.40931980607902524], [-0.3835619688851754, -0.24148994383197245, 0.19819563258446307], [0.0818238519885762, -0.0029799098947587326, -0.2611146688058417], [0.36490963556117484, -0.30384693665128526, -0.1397446614322059], [0.0029290020294298084, 0.48347559657482453, 0.24666506258621781], [-0.22123684096485122, 0.12549611556958817, 0.2729458623966284], [0.3180908545261458, -0.10651313823138052, -0.024058851466104716], [-0.3060215766762956, -0.03121577742214476, 0.3011426491385094], [-0.05050882994008313, -0.2448786593119483, 0.0022301758780963977], [0.11666385804545082, 0.05809718719926426, 0.4364907222013991], [-0.2972926775454018, 0.08669815153860519, 0.07937307536072113]]
| null |
[]
| null | null | null | -305.061046 | null | 0.674911 | 0.248159 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:52:09 |
4231932547590713201162222029634978726820682385900741936469085730505862514356739520786267141537084410062000477968763293022181246036297406227796521599989482
|
PO_4231932547590713201162222
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
3580612662130513896063488210995038403572180616732119991769837437874868797266610050842697956689326483180494122090114238348433049670942915621736454998237603
|
CO_3580612662130513896063488
|
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
|
Cu125
|
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
] |
[
"Cu"
] |
[
1
] | 1 | 125 |
[
[
17.89401971137,
0,
0
],
[
0,
14.99498701811,
0
],
[
0,
0,
14.495152882760001
]
] |
[
[
15.55559184014,
7.874132592920001,
8.74566065307
],
[
0.21920098871,
5.278598784470001,
5.10303902295
],
[
16.85765830749,
6.60670076022,
10.541671515760001
],
[
0.21479823607,
5.31556179792,
8.740691681040001
],
[
0.22396887348,
5.31180993299,
12.37476181084
],
[
1.5180500599,
3.97265874148,
3.29640757787
],
[
1.5096890633,
4.00029765619,
6.92166161885
],
[
1.5230825331700002,
3.99628120276,
10.551471873799999
],
[
1.50279917876,
3.98514202691,
14.17395831907
],
[
10.42851230608,
7.88285872165,
8.73140991646
],
[
14.278121519750002,
6.602880102279999,
6.92519122944
],
[
11.70778182827,
6.60894976247,
6.91523741007
],
[
13.01624075378,
5.32529865472,
5.100387846179999
],
[
12.99795239666,
7.89145255613,
8.72713945807
],
[
14.28041814793,
6.62868806457,
10.559869912789999
],
[
11.70897776829,
6.62283007518,
10.5757610981
],
[
12.99305221764,
5.3250605250700005,
8.738649057820002
],
[
12.99205207311,
5.32887059947,
12.367459168240002
],
[
14.271617934420002,
4.05944906125,
3.3335610950400003
],
[
15.56309027823,
5.33196099315,
5.10972782023
],
[
14.30451157674,
4.08854850448,
6.93960071915
],
[
15.573991324429999,
5.336379621100001,
8.71103131019
],
[
16.84205816953,
4.02202037204,
10.553969589240001
],
[
14.28962053596,
4.08557982151,
10.57455986631
],
[
15.54390232021,
5.32526161233,
12.38935122073
],
[
16.83667114767,
4.04246247955,
14.17936121624
],
[
14.29921980674,
4.06420107071,
14.148970581130001
],
[
9.13974934851,
6.590640238270001,
6.90611969036
],
[
7.86714216475,
5.32304965247,
5.10758994515
],
[
9.14343242043,
6.600202466660001,
10.559869912789999
],
[
7.87252918661,
5.32434084435,
8.73312974171
],
[
7.87083052844,
5.32174787705,
12.373661122680002
],
[
11.712978346409999,
4.02006770891,
3.3142302592300004
],
[
9.143120205999999,
4.00972759033,
3.30695936725
],
[
11.69458944566,
4.01117224354,
6.91671910567
],
[
9.146311143310001,
4.00606039372,
6.927038057170001
],
[
10.42110911985,
5.32639934288,
8.71903246643
],
[
11.7177779818,
4.00836760544,
10.55907085552
],
[
9.13068983827,
4.000318823270001,
10.54557155025
],
[
10.4415088932,
5.32300202654,
12.35446787289
],
[
9.13492854604,
4.01097115628,
14.173058718170001
],
[
6.59059261234,
4.04960107728,
3.3263219536800004
],
[
6.58834890186,
4.05948081187,
6.93425073968
],
[
6.58768213884,
4.05610995438,
10.55976936916
],
[
6.5795222295,
4.05141086262,
14.180149689970001
],
[
5.09303228588,
14.94694833005,
3.01752071533
],
[
6.8430100413399995,
0.01683841214,
4.824930050600001
],
[
5.08317901014,
1.8844204640800002,
4.81057877036
],
[
6.81349254828,
1.8148125215,
3.00784735977
],
[
8.63665019107,
0.01690191338,
3.0138217680999997
],
[
10.455198702190001,
0.02371771314,
4.82208837011
],
[
8.64030151237,
1.8500610014699999,
4.81853759244
],
[
10.45850076667,
1.85765998319,
3.00949839201
],
[
12.27689052469,
0.012059943830000001,
3.01946808669
],
[
14.09278256727,
0.023389623400000004,
4.822670464810001
],
[
12.27078911388,
1.84646259787,
4.82230004091
],
[
14.10477900986,
1.8196809499,
3.00806961411
],
[
15.914368554370002,
0.01789147437,
3.0132396734
],
[
17.73327161408,
0.02209843152,
4.8247712975
],
[
15.9135694971,
1.83049203601,
4.82005103866
],
[
17.736462551389998,
1.84954240801,
3.01465257599
],
[
1.6380885705800001,
0.0015293215300000002,
3.0144197381100004
],
[
3.3849600570500002,
14.95492831921,
4.82264929773
],
[
1.65793799985,
1.85628941476,
4.81044118434
],
[
3.37886922978,
1.90154992357,
3.02346866481
],
[
5.09321749783,
14.95663756092,
6.636027749559999
],
[
6.842121023980001,
0.01836773367,
8.458920803849999
],
[
5.083941025020001,
1.88261067874,
8.45088260522
],
[
6.8195992508600005,
1.8106690655900002,
6.644939090239999
],
[
8.633570380930001,
0.028771353490000002,
6.63594837301
],
[
10.456601021240001,
0.02677106443,
8.45750790126
],
[
8.6420425047,
1.85511993359,
8.454608011300001
],
[
10.454500188550002,
1.86014182332,
6.64409240704
],
[
12.276991068320001,
0.025088281570000003,
6.63612829319
],
[
14.09428013818,
0.02229951878,
8.45993153192
],
[
12.27609146742,
1.86193044158,
8.45111015133
],
[
14.09977828721,
1.78844892336,
6.63911814324
],
[
15.91736898796,
0.02499832148,
6.63909168439
],
[
17.73417121498,
0.02517824166,
8.460497751310001
],
[
15.913177906120001,
1.8503097146599998,
8.44715190737
],
[
17.73186929503,
1.84129253858,
6.64591806769
],
[
1.63578135886,
0.00993794406,
6.634789475380001
],
[
3.38447850598,
14.95348895777,
8.45808999596
],
[
1.6559482943300001,
1.85728955929,
8.4468291094
],
[
3.3888177573800005,
1.89289787962,
6.64010770423
],
[
5.0942811436,
14.9550182793,
10.27616224778
],
[
6.842591991510001,
0.01809256163,
12.09604957671
],
[
5.082268825700001,
1.88190158156,
12.093848200390001
],
[
6.820609978929999,
1.81578091541,
10.27416195872
],
[
8.634231852180001,
0.02776062542,
10.27616224778
],
[
10.4568021085,
0.02342137402,
12.09764769125
],
[
8.64543982104,
1.84404955075,
12.088350051359999
],
[
10.45300261764,
1.85445846234,
10.27755927506
],
[
12.27758903833,
0.02240006241,
10.27235746515
],
[
14.095682457230001,
0.023701837830000003,
12.09974852394
],
[
12.27268885931,
1.84805012887,
12.087058859479999
],
[
14.088289854540001,
1.78082877456,
10.27445829784
],
[
15.91416746711,
0.020188102550000003,
10.277659818690001
],
[
17.7344675541,
0.02839034605,
12.09925109756
],
[
15.91587141705,
1.8486798495,
12.07856027686
],
[
17.735171359509998,
1.83748775595,
10.2746593851
],
[
1.6336805261699998,
0.01451003334,
10.27426250235
],
[
3.3841504162400002,
14.9535895014,
12.0981504094
],
[
1.66438866748,
1.85462250721,
12.08945073952
],
[
3.38633062548,
1.89216232359,
10.279559564120001
],
[
5.09146063019,
14.95513999001,
13.91204216292
],
[
6.841829976630001,
0.00628133099,
1.2240393187
],
[
5.0972815771899995,
1.8994596744199999,
1.21329173383
],
[
6.81517003937,
1.8036998045000001,
13.915238392
],
[
8.63343808668,
0.0226487756,
13.908951769240002
],
[
10.45419855766,
0.01335113571,
1.22693920866
],
[
8.64285743728,
1.85460134013,
1.21702243168
],
[
10.45870185393,
1.84436176518,
13.9143387911
],
[
12.27638780654,
0.02551162317,
13.907851081079999
],
[
14.09677785362,
0.01050945522,
1.2244097426
],
[
12.27219143293,
1.83962033926,
1.2234095980700002
],
[
14.0848925382,
1.80837243741,
13.920038027390001
],
[
15.91706735707,
0.02445856094,
13.9072478193
],
[
17.73566878589,
0.01266849738,
1.22048854103
],
[
15.92306822425,
1.85162207362,
1.2216580222000002
],
[
17.739658780470002,
1.82913205112,
13.914942052879999
],
[
1.63299259607,
0.01276904101,
13.91143890114
],
[
3.3825999276300003,
14.947879681569999,
1.22148868556
],
[
1.66109189477,
1.8660897728,
1.22775943301
],
[
3.38526168794,
1.895512014,
13.9161379929
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10569279714796457892739263648032269357163771179373930285429902423327556017165506974712368837879429619510659223242078269645908101180639432257743682221349519
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.3087248357473476, -0.5888955012537879, 0.17029400861731747], [0.013894761909624801, -0.7065435780289313, 0.14129606577258333], [-0.25945065009670637, -0.5543198047199343, -0.11208317860757147], [-0.03474487519742158, -0.42205088617815156, 0.03589981525326767], [-0.24444774222966914, -0.5638704287881575, -0.11694410841519086], [-0.28478476930034374, -0.9207561620201149, 0.2566116367181105], [-0.412097627175054, -0.6463895073820337, -0.15585365837320794], [-0.4671758236940545, -0.6809384644310682, -0.15242483366600323], [-0.4444529180271876, -0.8924426471425807, -0.3209540362852514], [0.21269203290252062, -0.6411675945293548, 0.0029541988516633166], [-0.05375202091613893, -0.1595380508487811, 0.054095006231031785], [-0.028221983564114504, -0.2075487958417136, 0.18125976849751246], [0.11610284308510885, -0.3264299742437131, 0.14424975040338472], [0.008855911683785142, -0.4148975597681448, 0.029493137534751877], [0.10975581498657441, -0.07385599973330673, -0.1363590312774015], [-0.060502198170409485, -0.17442165947585558, -0.1276157339623743], [0.019185066136937632, -0.1696949413131943, -0.03557791299371306], [0.0741881864100995, -0.21267197828890622, -0.19592483325827595], [-0.03346909323902703, 0.5863387951283797, 0.45497284842010804], [-0.034792183516717146, -0.3034468728207206, 0.2163779680406795], [0.05877184497008797, 0.32644077288181317, -0.0023762146028783616], [0.14129298044741187, 0.08882085525656276, 0.0814839519988548], [-0.10006789394822159, 0.36509886883835707, 0.03827705829786985], [0.016122880904273565, 0.23099006805266642, 0.09536380150348427], [0.13543600483027607, -0.124336033305123, -0.018991204871998194], [-0.14971797504891785, -0.043870752833708594, -0.28537458062895255], [0.23326086737885354, 0.4934597088296366, -0.02315279430742225], [0.16452290788412036, -0.5079478816139035, 0.24839181624050596], [0.166718116743607, -0.6314447064723921, 0.16722102474655334], [0.1988517784042581, -0.501270723722024, -0.15751510597803373], [0.13676475153744716, -0.27370588083052894, 0.03525806761760609], [0.31422391364459523, -0.5985834222921407, -0.07350375844289954], [0.23117981555071057, -0.5658008139037614, 0.2734487703995747], [-0.2746947275479786, -0.5337504560227394, 0.13204986045460976], [0.236808991326021, -0.14508484508312386, -0.06352581683843042], [-0.3183567067117524, -0.1156498145057676, -0.14678897301948804], [-0.061433966372187364, 0.06744880779392903, -0.029739963548467873], [0.15192192566305693, -0.2293718150002409, -0.00872478536399852], [-0.23308808916925236, -0.13402601122692345, 0.0248980599127391], [-0.17517602148027508, -0.2761278610901171, -0.12257791217825845], [-0.3926976167178387, -0.475580763681946, -0.36641990223259957], [0.23250701959529596, 0.3725267891886228, 0.37858996737138384], [0.1898426289036243, 0.5253974523419006, 0.1331081269884171], [0.15721685787812692, 0.6138197864304844, 0.14516506353758155], [0.21070868303814022, 0.30765371369199257, -0.012022997972278505], [0.018978863571312392, 0.3869846229420372, 0.017153893732399752], [0.06975611680131168, 0.13976368760409652, 0.008104120783675174], [0.22931782180974053, 0.04597597304236127, 0.03625874141487968], [0.2846706122690001, -0.7413126216068626, -0.06388988520866151], [0.06090586154700752, 0.2580740808493778, 0.015262075181439032], [-0.03161275592753798, 0.2968859288436323, 0.04669022581955193], [0.04325677312459005, 0.31459055311913586, 0.044689906666728556], [-0.03859381834880538, 0.030406908006362966, -7.404780411479854E-5], [-0.034159177635708, 0.27075373886231324, 7.87786360443551E-4], [0.028845219248747386, 0.16086474067250456, -0.01165892960204741], [0.02071795852628634, 0.38061291224213123, 0.025060039484240224], [-0.15694174971700595, -0.8265786680450531, -0.13852698643120698], [0.031227090281106745, 0.31963094600756126, 0.013116745745557505], [-0.02128822946214267, 0.2744967525161439, 0.027301014000436698], [-0.11753700506897116, 0.19353576313384988, -0.01692506544885055], [0.12041098546617678, 0.09713477815189653, 0.06629695306325438], [-0.08459293132995252, 0.2521260881396842, 0.03738385666073509], [-0.0754228306995414, 0.36518885748919105, 0.03548175369253621], [-0.18347194664544206, 0.3254205586917871, 0.1295070382924731], [-0.12605970163423968, -0.01803783939402016, -0.02744602428349484], [0.01594084671915802, 0.3779045109624601, -0.006088889225856454], [0.07441084404330581, 0.1340980021475906, 0.008891907144118723], [0.2121027357947737, 0.07330784029451246, 0.0012711539706373749], [0.23105280299781922, -0.7246816904910236, -0.1108978995208728], [0.09809277161763173, 0.2861356275045769, -0.020821831140391822], [0.021542768788787293, 0.27768800718514697, -0.005399833270899302], [0.03281294741923201, 0.28362982924449764, 0.0038787679613744817], [-0.07583472160992996, -0.1992538991182704, -0.035552201950617646], [-0.08264917647193906, 0.30286991701365945, 0.02277792729909108], [-0.0162982302181843, 0.16580897425975308, -0.015935190289677027], [0.043875895042327674, 0.2877106860046021, 0.03335493620768338], [-0.14527716368547755, -0.5314945691015476, -0.050612188333326716], [0.044768068237738615, 0.3381428970362609, -0.01974916642245106], [-0.016105911615830592, 0.26487979395673444, -0.006513121436930822], [-0.07609903113295084, 0.2758450396160675, 0.0877857286615413], [0.13152381251287754, 0.11180189979610762, 0.0020728242943524504], [-0.068441768278274, 0.28739289751194275, -0.009984112254812003], [-0.0686700823409613, 0.3847775870027267, 0.004763227843856798], [-0.10585904929503313, 0.33167091326828274, 0.03802611851725859], [-0.192704782221006, -0.051615947455771756, 0.010331211336600121], [0.006920898580424121, 0.39692862596962036, 0.0027587949241381538], [0.07629597772306172, 0.1411639110110729, -0.01830112047531722], [0.21467075477914385, 0.06432902982473122, -0.042905046055044756], [0.23698999706941273, -0.7820466271829304, -0.08484901331918286], [0.06614577212985334, 0.2805290774471904, -0.0036298850642108534], [-0.004162103656285968, 0.2614247439855724, 0.010844917977646536], [0.06454911635362799, 0.28785981005455546, 0.009026118789076797], [-0.02023613357867824, -0.13632972068827273, -0.0042119830798910745], [-0.06975405991786404, 0.283515672213154, -0.030705156106269796], [0.004257748736600915, 0.18104173885206334, 0.013043212162304618], [0.09368075662245831, 0.2565607288527816, -0.10282000400115493], [-0.12105581842700981, -0.42664596380016423, -0.058205173580265016], [0.04814907040478584, 0.28383088960150377, -0.013034984628514084], [0.003230849675369995, 0.2489857413360101, -0.02603294535497077], [-0.0118188522901009, 0.3546267609855941, -0.057390133514140323], [0.2611198110144608, -0.33432377869486773, -0.04361981305309733], [-0.05535021935495, 0.23377303135731423, 0.002090822024519242], [-0.05761690491424188, 0.3773260124928132, -0.009330023318464616], [-0.10682578451542078, 0.2919890035756793, 0.01687518602524544], [-0.17087404974955006, -0.031323763803145506, -0.0014439321802385714], [-0.003267873577427394, 0.3549486632451487, -0.03045987275513952], [0.0854007723040105, 0.11440488579908757, -0.014442921348419074], [0.14468375281083534, 0.06954991423568643, -0.01763983244690312], [0.28339071654371023, -0.6241977918655182, -0.11918302604793969], [0.08396918142445772, 0.23688766711789294, -0.027350893424041803], [0.005789098463363902, 0.28186296636298064, -0.039897882454604884], [0.0652787957566759, 0.3723699518257408, -0.04916105706102142], [-0.03862107205448652, -0.018922813497364386, 0.022941963754039837], [-0.07131112068772244, 0.3333637283456849, -0.02089690738623044], [0.025229732368669967, 0.19443462120046562, -0.01809903167658725], [0.09094510163710604, 0.17252984092489487, 0.030978207383943114], [-0.05124982220209303, -0.7928164689147383, -0.07041791905058768], [0.005445084706747234, 0.2846099342072949, -0.022406145615931367], [-0.026328108129706145, 0.2723586221723291, 0.009229750250392493], [-0.12476283662050691, 0.3134299566338088, -0.1896220281538656], [0.21555007245300709, -0.07575090360943891, 0.03911575252364233], [-0.03177216439472956, 0.2210990297738598, -0.02724907769338395], [-0.04786007828039336, 0.3932015531625089, -0.026494201468102534], [-0.17404987779269587, 0.32995495825209464, 0.06119793899657145], [-0.1503458387213079, -0.031234803594035368, -7.898432438911843E-4]]
| null |
[]
| null | null | null | -393.959042 | null | 1.047379 | 0.372327 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:52:09 |
13298939763905685436582080351158858366544419855048557592367032392426136717466494933709638070073703657029702121498331736496259164999544113286575057686217967
|
PO_1329893976390568543658208
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
358281732172380785909319117404846236809991892332215763809807694722767507224833649029273879290195546814995014299281187314152879101780864829701370002456527
|
CO_3582817321723807859093191
|
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 |
[
[
8.26621041576,
0,
0
],
[
-1.65324419986,
4.95972730781,
0
],
[
0,
0,
18.59890464245
]
] |
[
[
1.85305085152,
1.76605944449,
4.21186262079
],
[
3.41302231336,
4.12817857001,
5.04360186231
],
[
5.6359784714200005,
3.37220159958,
5.813390352440001
],
[
6.50287094105,
0.89491239178,
5.6916690589
],
[
-0.02173859116,
2.8386006798600003,
6.578479750810001
],
[
0.9396595989000001,
0.16642087473,
6.2874694432
],
[
2.6939501469100002,
2.43863811972,
6.929768610490001
],
[
1.86112080077,
4.91487955706,
6.95283014415
],
[
5.050809253050001,
1.79350256371,
7.90099890921
],
[
4.18980123166,
4.2822008276300005,
7.65576770387
],
[
6.65510987218,
3.71939992105,
8.57487935986
],
[
1.61521224887,
0.73967831883,
8.8293711627
],
[
0.81462036557,
3.22240217442,
9.174219938290001
],
[
4.12940096888,
0.21607884441000003,
9.66348111718
],
[
3.33700074554,
2.5654183453800004,
9.517481182880001
],
[
5.046861592630001,
4.31901037975,
10.4090174254
],
[
5.8774101859000005,
1.9336392168499998,
10.41421923531
],
[
-0.9228317703,
3.8481222262999997,
11.12607871925
],
[
0.09416175537999999,
1.29305987481,
10.823177804450001
],
[
1.52361171017,
3.31367991515,
11.610307424870001
],
[
2.43844232423,
0.80399978318,
11.527242511179999
],
[
4.11512906519,
2.76316120674,
12.10054758121
],
[
4.8227075072,
0.28724256737000003,
12.18961865385
],
[
6.682838746980001,
1.83920228943,
12.88759253331
],
[
5.84724180513,
4.34672867101,
13.162902159329999
],
[
2.40060087696,
3.3333282571600003,
14.03909756062
],
[
7.98076175842,
0.050949161560000004,
3.9196722484700004
],
[
-0.67924101366,
2.60883202646,
4.187351142150001
],
[
1.05461801038,
4.30956986207,
4.323418424160001
],
[
4.28928121589,
1.57042799936,
4.8293222197
],
[
7.50054950623,
1.3010874899,
8.454338131030001
],
[
0.78398101727,
1.42632251872,
13.38922057869
],
[
-0.026072550790000003,
3.82255768543,
13.535268138920001
],
[
3.26092096825,
0.92603858292,
14.125872005080002
],
[
5.59435870037,
0.5000616814600001,
14.82143812919
],
[
4.809837922560001,
2.82282062172,
14.854929741520001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3394574488457376741159179037718985419291252301450852017806952921514831549624705384979209871297907540805437456964538836411814470544729336345063994805952007
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.3629998192800473, 0.3229379003704937, 0.6385764356061987], [-0.34332470066171106, -0.9487246346993086, -0.07528501950854996], [0.6294906671971405, -0.02558608742597244, 0.25949692997427815], [0.5353908205722269, 0.6106907524857722, 0.8720543041887776], [0.48193859041858056, -0.3258437624611376, 0.4745086131848672], [-0.14194192717514018, 0.7554356975791746, 0.3881267074763356], [-0.493030848630805, -0.3147587033409799, -0.0067332079658275834], [-0.5453394515875672, -0.15098604369438376, 0.3009277048182317], [0.04281917117110607, 0.07641270585871492, -0.3559920173739607], [0.17525675415559472, 0.13996989016972175, 0.504506715606013], [-0.12724292383749075, 0.08602709331381483, -0.44421380532640026], [0.6860405638229227, -0.0648339947111252, -0.022695137740323845], [0.24643366319835905, 0.12588280965774323, -0.2913585687989797], [0.0980727170040173, -0.669581382474961, -0.0879209687482232], [-0.3207108098175687, 0.3961346689588339, 0.3123938015970635], [-0.6539567815858767, 0.6157635412884979, -0.14509410105863818], [-0.21664073490111463, -0.20794063213848774, -0.06670215910243814], [0.3861808957348745, -0.19821003076859653, -0.23406870835291155], [-0.27692798875124647, 0.26700969676675873, 0.2461806665343002], [0.6602924968254491, -0.14145496001891297, -0.4325379064359099], [0.26878992939068536, 0.17712594698863146, -0.3837028654013383], [-0.18080211193041404, -0.21032301739170897, 0.01843378945768957], [0.39923387809355537, -0.46295766996382054, -0.3568008867897425], [-0.3045066820171137, 0.40622368226947525, -0.15896777991292474], [-0.4291697597904103, 0.37940295055406087, -0.32963357021340195], [0.23772584712280354, 0.3158107992244443, -0.18522081179679228], [0.4686238696411883, -0.10255415181554835, 0.19888674542286788], [-0.29473391453654596, -0.24420194465767694, -0.16976693223386144], [0.1440677162182692, 0.335797535685097, 0.21383103211164756], [-0.5124905087080017, -0.01517414341405271, 0.002090822024519242], [-0.3097877302689121, -0.47443148005558095, -0.3941929709842681], [0.18436771938688637, -0.27748077617779787, 0.19410809095315384], [-0.11392100396803183, 0.36065754325405486, 0.28806498417845694], [-0.5669094740820357, -0.15251585075856103, -0.11935991802443616], [0.6277294607451045, -0.9261894196470383, -0.36589282584914357], [-0.07801913183131652, 0.5424618716443282, -0.2860497526206382]]
| null |
[]
| null | null | null | -101.868443 | null | 1.191665 | 0.616397 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:00:21 |
11380843260253544366830687375278076510288316982942507672311648374136554678653911815074397044181207145813270325959506796493160928876983359061114791906967786
|
PO_1138084326025354436683068
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
358698674572620405257155210895440537544670462610316541995720918589190581139576967092149933302636506058695613158943521020064098689494737014569651844703265
|
CO_3586986745726204052571552
|
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 |
[
[
15.27308011515,
0,
0
],
[
-0.89841554352,
5.1610103633,
0
],
[
0,
0,
18.78094153045
]
] |
[
[
4.449150879359999,
4.28669883213,
4.8324602393100005
],
[
11.45726943647,
2.14388123895,
4.53050125957
],
[
2.10759028029,
1.8927073759000002,
4.43421221265
],
[
6.9154120384799995,
3.9414478820200003,
5.3023006223
],
[
13.3889189478,
3.65913195252,
5.2422496163400005
],
[
13.74749986654,
1.2350620756100001,
5.3002421237699995
],
[
2.95742737521,
3.37617042708,
6.36323171429
],
[
3.47494131413,
0.91686794551,
6.2435583357399995
],
[
9.87416764796,
0.26643003596000003,
5.853337924170001
],
[
0.49281195656,
2.99191913207,
6.0453709657
],
[
0.72248006633,
0.47362929031,
6.39804097735
],
[
5.35281056695,
2.43877041397,
7.0722283506600006
],
[
4.952038366,
4.945428945270001,
7.0260417821
],
[
11.65590131519,
2.06645206031,
6.81636068762
],
[
11.61810749385,
4.686751352360001,
7.23018239339
],
[
1.3397174108999998,
4.35931250007,
8.00511977573
],
[
8.12556046093,
1.35529109001,
7.6553390705
],
[
7.53621074426,
3.94338996161,
7.73066212468
],
[
4.36041848,
0.64513026424,
8.73121941274
],
[
3.76097735794,
3.39633207078,
8.67952940338
],
[
9.95674042704,
3.21770837443,
8.48691955892
],
[
0.44361966263999997,
0.22938235419000003,
9.8239593342
],
[
0.23954784436,
2.62206145146,
9.62103053824
],
[
5.9112775139,
4.988789708650001,
9.57454233879
],
[
12.038972545490001,
4.664769339779999,
9.44352869713
],
[
12.32617807047,
2.30597873759,
9.31367924487
],
[
2.80824179537,
1.6891911934700001,
10.77110149588
],
[
8.19354912189,
4.17512186168,
10.255471427080002
],
[
8.66298203859,
1.53947114486,
10.22808122556
],
[
13.802878239590001,
1.11213955028,
11.24484191336
],
[
4.57927021189,
3.52927191672,
11.22444214001
],
[
5.090481652739999,
0.8405976645000001,
11.23173949084
],
[
10.5784599008,
3.34392767247,
11.238841046180001
],
[
10.89554805097,
0.7456209765399999,
11.21804968185
],
[
0.37590088195000004,
2.3403911179,
12.07125763426
],
[
0.46841160509,
5.06719257297,
12.149729291589999
],
[
6.994111241920001,
2.7540011528700004,
11.86222742749
],
[
7.3930895328399995,
0.14855056744,
12.01967875207
],
[
12.33526933133,
2.06364213044,
12.8489996547
],
[
11.72888011526,
4.63094963771,
12.98345823863
],
[
3.3670791662200004,
1.7866708886400002,
13.29255052433
],
[
9.184438346159999,
1.5885523116100002,
12.860202331790001
],
[
8.76562120951,
4.13622206041,
12.87718891349
],
[
14.78905249679,
1.07577979861,
13.88056142319
],
[
4.992038855430001,
3.2808921082299998,
13.596647379150001
],
[
7.33029739002,
2.55279218216,
14.329610441849999
],
[
0.21172900947,
0.042842169920000006,
3.5941701839999998
],
[
-0.08871123228000001,
2.63582005346,
3.60803991317
],
[
4.829570932889999,
1.88153115766,
4.41961751099
],
[
11.14876982901,
4.68187234042,
4.81243088986
],
[
1.8834520701700002,
4.55382738173,
4.29456240235
],
[
7.20454905951,
1.20013110184,
5.06609188481
],
[
9.2601212407,
2.9727576329,
5.997771494549999
],
[
2.03682873185,
1.75677238814,
8.2730473826
],
[
14.15286003208,
1.41147910387,
7.9627909075
],
[
13.951931525180001,
3.7573683707999996,
7.9129477258700005
],
[
10.576660699,
0.62224865076,
8.63409955793
],
[
6.1620280353500005,
2.4781676416200002,
9.49262044742
],
[
2.2210987467899996,
4.379431809610001,
10.56117168821
],
[
13.55047139413,
3.91706869763,
11.327912118819999
],
[
2.77190850255,
4.42579829835,
13.095622595550001
],
[
14.11118205156,
3.54506785017,
13.92423969277
],
[
5.57776900142,
0.77932955144,
13.67311874742
],
[
11.08628990062,
0.34198063625,
14.45996261226
],
[
10.54486774484,
2.77036859748,
14.51413975352
],
[
1.8360907286700001,
0.20556938919,
14.58131877367
],
[
1.4211683347400001,
2.71463038407,
14.777262433230002
],
[
8.14953217903,
0.07043875047,
14.65369960373
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6204447238489950001554155053487501223782010048823326756091045742642019682082574960694634270577337969706617071793077505903734885495736883817829654173990224
| 1 |
VASP
|
DFT-PBE
| null |
[[0.29234073064522464, 0.6124807553060752, -0.9218905332414845], [-0.09273716134085655, -0.19589912221518052, -0.22696371870392423], [0.19419088051192107, -0.10541476247034433, -0.06662708285659952], [-0.1765721311203562, -0.41232285591256984, 0.24174859692551232], [-0.07694492445079003, 0.4190658340747737, 0.18251806694660214], [0.26304659658403123, -0.29714972414579127, 0.14414793467272688], [-0.24998384402897414, -0.1818187265744068, 0.13920215842289263], [-0.08180688270013323, -0.7925974108275654, 0.5295976083419678], [-0.2686557177457273, 0.5748644708157574, 0.29574590119278155], [-0.3755905170838726, -0.004703064003013523, 0.4682335760069999], [0.14307012774616704, -0.3558398079988358, -0.2421229497129816], [0.5498486543256413, -0.13483693752615286, -0.3503648984820979], [0.783529640148674, 0.388326739391618, 0.44528749848606486], [0.2836596540544883, 0.022298159234930618, 0.7036104622326063], [-0.193512623195064, 0.08394706992739566, -1.0865605082921108], [-0.01611619603306876, 0.0937481195553683, 0.3471649020584424], [-0.2605335992318853, -0.04134592840173872, 0.1474857422873738], [-0.031809188296786965, 0.09050904234620778, 0.13789706587536932], [-0.17537913872072888, 0.6895676047147519, 0.2302860996927139], [0.39991573495644583, -0.10538493766035367, 0.8406482650477268], [-0.03694214094035584, -0.2723997598412818, 0.4352267673228285], [0.4950728196734429, -0.2751117606669863, -0.40827696617107523], [-0.3204110190550762, 1.026486141878809, 0.5981987850874334], [-0.2615568987470829, 0.2946506107569168, -0.5611368306862529], [-0.25663991886551546, 0.8491915304474716, 1.3130490869196316], [-0.19198384457261053, -0.42732884910477853, 0.626458820995329], [-0.6317115870997225, 0.42583452328007293, -0.16229067512257633], [0.47360152758446095, 0.03152688104359929, -0.09191286529921751], [0.0484370340874545, 0.4238758560170641, 0.003710103518668552], [-0.2936926172911816, 0.015953188019843818, -0.4312698377904439], [-0.10956812437197788, -0.24350106162289592, -0.13910497067999195], [-0.039378005163215574, 0.4169858106883545, -0.15764674651868227], [-0.10112976002806227, -0.4265179228055491, -0.5367565911814555], [0.4124529537906327, -0.2765860318780774, -0.12016570211504651], [1.0019963733304251, 0.7231364568009891, -0.217047997823746], [-0.36322761912187274, 0.2103600412937664, -0.09402888414597026], [-0.40114575125813057, -0.5052297101378561, 0.11952703980455637], [0.04898416508452496, -0.5041215641804437, -0.16507106732291463], [-0.19941485024804773, 0.1826389088491506, 0.39997384191384144], [0.7929794769279633, -0.12619391327919777, -0.24918371636784475], [-1.3304220387392043, -0.5435278514910642, -0.5279526158047231], [0.14120299179657791, 0.1447619143818454, -0.310500954604379], [0.24197485410475203, 0.09207587331244245, -0.08813694151022469], [-0.409270955097144, -0.5750794151360351, -0.024790073531738354], [1.4202173425290834, 1.120723285473852, 0.42573167910769133], [0.1675768655829939, 0.039711734502594076, -0.10172214246098067], [0.15905314057600153, 0.21148875608565515, 0.47733785636708675], [-0.257685844098637, 0.14209979297974604, 0.07858888854631094], [0.0014490743888576547, -0.04872808309529461, 0.10042579166810979], [-0.34567674688407973, -0.014071139665259356, -0.3211849214522482], [-0.12231411687609949, -0.04492901936751592, 0.08257204334265282], [0.1489116767374456, 0.060124760057768775, 0.407458840779779], [0.1325789937215134, -0.3304049015062644, -0.2870889929825549], [-0.211960810836887, -0.35654789012568355, -0.45893851970714505], [0.2816259105456409, -1.41242895335462, -0.5210677126846325], [0.05245412746068233, 1.2104131739870398, -0.38460789411829693], [-0.4939965554094688, -0.2754326344848171, -0.07510607064860586], [0.348518845587847, -0.38154159511873764, -0.3121130370064616], [-0.25342501003686463, -0.5931758757083128, -0.5774098640822036], [-0.01732718616286286, -1.0621262755968128, 0.016408787703494594], [0.0449711854781924, -0.6953315063558823, 0.021565908727573167], [0.15359005813908752, 0.3388586924760373, 0.031682175743895605], [0.6849627568963628, 0.2421399190014246, 0.6304728290433854], [-0.5340368770428223, 0.1722300501624023, 0.34460973859561994], [-0.10486506036896434, 0.8625864696793214, -0.12317903636582928], [-0.3360916700181086, -0.21476382875514924, 0.24356585345149634], [-0.24750992746233322, 0.20867802485446427, -0.4641506623634478], [-0.2911847621476547, -0.18894994148735145, -0.4037657065495534]]
| null |
[]
| null | null | null | -183.761837 | null | 1.858571 | 0.663242 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:43:09 |
9534727153158588383553747713406816392424040543433704485636225775534127044555893060332822519226898951517036403035614254019010705770590068884829060189100292
|
PO_9534727153158588383553747
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
3598355060965273135598050519949919397358889217295030700990491506036958717830151709866225399583878672613705367529531996034220011050415261751982464171961690
|
CO_3598355060965273135598050
|
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
|
Cu124
|
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
] |
[
"Cu"
] |
[
1
] | 1 | 124 |
[
[
17.89401971137,
0,
0
],
[
0,
14.99498701811,
0
],
[
0,
0,
14.495152882760001
]
] |
[
[
16.83787237946,
6.5647581912,
6.92188916496
],
[
0.20513017228,
5.3135403417800005,
5.128878735860001
],
[
16.834570314980002,
6.602668431480001,
10.5505722729
],
[
0.22784244912,
5.31364088541,
12.383159849830001
],
[
1.51143005563,
3.99394753219,
6.908839660140001
],
[
1.51792834919,
3.98792020616,
10.55647259645
],
[
1.5016984906000002,
3.98418950831,
14.16795745189
],
[
10.43331194147,
7.8908810449699995,
8.73407167677
],
[
11.71848178721,
6.6059281618,
6.91635926531
],
[
12.99285113038,
5.34035903214,
5.105658449100001
],
[
12.98275972499,
7.84546178306,
8.7553922181
],
[
14.26903025889,
6.6030282718399995,
10.5450688321
],
[
11.7484702478,
6.60834120892,
10.560568426429999
],
[
12.989347978640001,
5.34045957577,
12.38326039346
],
[
16.82887107869,
4.03208002681,
3.30229202611
],
[
14.269628228899998,
4.09177119241,
3.3334023419400003
],
[
15.55450173552,
5.324388470280001,
5.10779103241
],
[
16.853758273,
4.071419044990001,
6.93156781229
],
[
14.28911781781,
4.0879981604,
6.93256795682
],
[
15.555390752880001,
5.34495758027,
8.70754932553
],
[
16.8483606676,
4.00855810916,
10.56246817186
],
[
15.52969920953,
5.33271771626,
12.36255898922
],
[
16.83297220044,
4.04911952621,
14.178461615340002
],
[
14.28682118963,
4.1150391051,
14.16086118832
],
[
9.13947946824,
6.602541429,
6.91369221323
],
[
7.8691318702699995,
5.32041964278,
5.09532891406
],
[
9.137479179180001,
6.60223979811,
10.56246817186
],
[
7.87362987477,
5.3273412779400005,
8.73363775163
],
[
7.873259450870001,
5.32043022632,
12.37196246451
],
[
11.70478139468,
4.01694027284,
3.31062127209
],
[
9.14452252505,
4.017511784,
3.3060385992700003
],
[
10.448800952260001,
5.32253105901,
5.10216058913
],
[
11.70927939918,
4.01487119077,
6.92104777353
],
[
9.131017928010001,
4.0040812717400005,
6.92928176765
],
[
10.43801103323,
5.32721956723,
8.730441522549999
],
[
11.71838124358,
3.9969902999399998,
10.55027064201
],
[
9.12370999364,
4.00045111752,
10.54377234845
],
[
10.44480037414,
5.326827976250001,
12.38326039346
],
[
11.71668258541,
4.02703167823,
14.16066010106
],
[
9.14805213564,
4.01706198355,
14.17246074816
],
[
6.5970909059,
4.04763783061,
3.31879176497
],
[
6.5869412910400005,
4.05859179451,
6.93320826099
],
[
6.58557072261,
4.0578297796300005,
10.56156857096
],
[
6.5871000441400005,
4.0570095552800005,
14.18094874724
],
[
5.0942282259,
14.941720061289999,
3.01530875547
],
[
6.840427657579999,
0.01622985859,
4.82489829998
],
[
5.0870525857799995,
1.87785866928,
4.81757978207
],
[
6.82319765446,
1.81463260132,
3.00924967882
],
[
8.634358854659999,
0.01504979388,
3.01414985784
],
[
10.45539978945,
0.02401934403,
4.822818634370001
],
[
8.642661641790001,
1.8510293953799999,
4.8182624204
],
[
10.4568021085,
1.85697205309,
3.00938197307
],
[
12.276588893800001,
0.01244095127,
3.0145096982
],
[
14.09668260176,
0.02633184752,
4.823141432340001
],
[
12.27268885931,
1.84662135097,
4.81872809616
],
[
14.09018959997,
1.79166102775,
3.00648208311
],
[
15.91268047974,
0.012419784190000002,
3.0141710249200004
],
[
17.732170925920002,
0.02272815215,
4.82633236965
],
[
15.913670040729999,
1.83909116226,
4.814410011840001
],
[
17.730869150500002,
1.83065078911,
3.0124988256000003
],
[
1.6326380474800002,
0.00339202457,
3.0143721121800002
],
[
3.39707821035,
14.94937196071,
4.82370235996
],
[
1.65914981518,
1.83895886801,
4.82439029006
],
[
3.3856903213100003,
1.8909610918,
3.0199020118299997
],
[
5.08679858082,
14.96044763532,
6.6352974853
],
[
6.84016836085,
0.01757925994,
8.45843925278
],
[
5.07881859166,
1.8766680210300002,
8.45248071976
],
[
6.81985854759,
1.81418809264,
6.64266892091
],
[
8.633231707650001,
0.02543224662,
6.63711256241
],
[
10.45650047761,
0.02235243648,
8.45776190622
],
[
8.644037501989999,
1.8548818039400001,
8.45438046519
],
[
10.454902363070001,
1.85369115569,
6.63989074166
],
[
12.274789692,
0.02097128451,
6.63749886162
],
[
14.097079484510001,
0.01690191338,
8.456777637
],
[
12.27848863923,
1.86341742895,
8.4577301556
],
[
14.08779242816,
1.8100181778800002,
6.6418381130199995
],
[
15.91897239427,
0.02597200716,
6.63555149026
],
[
17.73476918499,
0.023807673230000003,
8.45808999596
],
[
15.91416746711,
1.8478596251500001,
8.45938118784
],
[
17.74045783774,
1.8316879760300002,
6.64073213309
],
[
1.6337175685599998,
0.0077789019,
6.64248900073
],
[
3.3903100365200003,
14.9568703988,
8.45822758198
],
[
1.6582819649,
1.85082830812,
8.45750790126
],
[
3.39261195647,
1.88751085776,
6.64300759419
],
[
5.08792043606,
14.95855847343,
10.27616224778
],
[
6.84046999174,
0.01620869151,
12.0963512076
],
[
5.07697176393,
1.87650926793,
12.09325023038
],
[
6.81936112121,
1.8151776536300002,
10.27396087146
],
[
8.63307824632,
0.02543224662,
10.27435775421
],
[
10.45439964492,
0.024278640759999998,
12.099050010300001
],
[
8.647127895670002,
1.84567941591,
12.08595817132
],
[
10.45829967941,
1.8574324370800002,
10.27945902049
],
[
12.27358846021,
0.01772213773,
10.27406141509
],
[
14.09668260176,
0.02136816726,
12.10005015483
],
[
12.280991646439999,
1.84590167025,
12.07535875601
],
[
14.09107861733,
1.84214980532,
10.28325851135
],
[
15.91726844433,
0.02148987797,
10.27435775421
],
[
17.73566878589,
0.02648001708,
12.098049865770001
],
[
15.91027801616,
1.83947746147,
12.075559843270002
],
[
17.73166820777,
1.8427319000200002,
10.27565952963
],
[
1.63578135886,
0.01239861711,
10.27506155962
],
[
3.39081804644,
14.956828064640002,
12.097748234880001
],
[
1.66518243298,
1.8488386025999999,
12.08865168225
],
[
3.39145835061,
1.8892200994700001,
10.27996173864
],
[
5.08423736414,
14.958870687860001,
13.91333864657
],
[
6.8395703908400005,
0.00540818894,
1.2249495031400002
],
[
5.09829230526,
1.88978102709,
1.20671935549
],
[
6.815799760000001,
1.80233981961,
13.91533893563
],
[
8.63542250043,
0.02356954358,
13.909052312870001
],
[
10.45419855766,
0.01363159952,
1.2245896627800001
],
[
8.64255051462,
1.85976081588,
1.22267933381
],
[
10.455600876710001,
1.84722990452,
13.918741543740001
],
[
12.27578983653,
0.020008182370000002,
13.909951913770001
],
[
14.09658205813,
0.013737434920000001,
1.22473254057
],
[
12.269788969350001,
1.8628617931000002,
1.2214992691
],
[
14.09148079185,
1.7634823525,
13.909951913770001
],
[
15.91816804523,
0.02305095012,
13.91204216292
],
[
17.73366849683,
0.01150959975,
1.2229703811600001
],
[
15.91767061885,
1.85670746459,
1.2176415687700002
],
[
17.74116164315,
1.8238984905900002,
13.9170375938
],
[
1.6344425410499999,
0.00956222839,
13.90534807387
],
[
3.39554888882,
14.94449824054,
1.2203403714699999
],
[
1.65830842375,
1.85326252232,
1.21343990339
],
[
3.39313054993,
1.88810882777,
13.91054988378
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9703587691805935067860006876101654476616071090573871157177821658660098461069167814571631659092753018511118351382878802965769614322321749869262938510494517
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.12467387641139677, -0.8119706817999613, 0.011680012657385653], [-0.4133955206305106, -0.4620438994922094, 0.3313109586649469], [-0.43155060238104587, -0.9677333230806117, -1.311263197866224E-4], [-0.3034047067100441, -0.6169765883017396, -0.22280572881453353], [-0.44858262576917335, -0.8595402252933766, -0.2185726626793042], [-0.43444772271703735, -0.8200912576512177, 0.12855984346483795], [-0.42665367711309293, -0.9293945582793128, -0.4728245398621174], [0.29986172497149577, -0.7357256119422286, -0.008090236820403648], [-0.09164804155533472, -0.30518699621741835, 0.23837582229225562], [-0.04232191959764072, -0.4328706073335645, 0.1243298626547801], [-0.29461872906347847, -0.6428125870665995, 0.18020304462629086], [0.04691185501103441, -0.3499236969825806, -0.1103667093705215], [-0.03702390205739927, -0.22882468400317046, -0.23329274907229186], [0.024390009701173675, -0.22983409955509648, -0.1206290151116259], [-0.478654775994434, -0.12499577867095138, 0.3231950108014478], [0.10071992600112134, 0.30750304697945346, 0.3183788182088145], [0.10963702996747358, -0.31583393916323016, 0.03959089260004562], [-0.17741905287991921, 0.09961589381060418, 0.10653113596154731], [-0.012362897961999906, 0.6391384790082645, 0.06891587991295346], [0.16150288876213278, 0.1622567365456904, 0.19215199479445458], [-0.2593987137896536, 0.4995604251353169, 0.06597505080369977], [0.1535468635866872, -0.17940805917378058, -0.1346836997093042], [-0.18589187002158264, -0.08626106380598311, -0.19720370054184194], [0.04421013860256809, 0.07730899282102113, -0.04595386154529921], [0.2238850784036791, -0.5315696453473862, 0.1620777876857463], [0.307858887815894, -0.5447558109093014, 0.16626508816426577], [0.2692835814181173, -0.5646103926084436, -0.17951090334616226], [0.10208672505207367, -0.2608040794052491, 0.03112887409648225], [0.26825976768205784, -0.5519307345955081, -0.07046008516126417], [0.17963791589905362, -0.37808294560154226, 0.15214098375022986], [-0.16621572296152257, -0.3644668913990718, 0.18962871302507042], [-0.07254216543113097, -0.23641561236666112, 0.023804826360322006], [0.2809337692655123, -0.20131283944935133, -0.037087151223413994], [-0.26054182676567583, -0.14368513589700938, -0.0771660394214106], [-0.013209819721562915, 0.08556069499206398, 0.07303993122545822], [0.11803117131726505, -0.14806475497788257, 0.008055784022655792], [-0.18646574050347234, -0.10933106855463812, -0.040096885928163406], [-0.04637192310603067, -0.27242187133834384, -0.16283266391102771], [0.12571105988986583, -0.45221559615855567, -0.24076283553323408], [-0.17184901250372825, -0.39126859694259547, -0.30278969855920174], [0.16996696414914378, 0.3861068479307597, 0.3292499614504183], [0.16784168932687668, 0.5654424019630112, 0.16519396610891074], [0.15709601597557846, 0.5694584668945152, 0.14885511244263566], [0.236304026439627, 0.2825355672503567, -0.005033193796358667], [0.03648911236101461, 0.36493688926685597, 0.02879585404600419], [0.09341181911168026, 0.12407069534037832, 0.029887030714973648], [0.18727203881494459, 0.0894600317879148, -0.015786066239723614], [0.25091869755592344, -0.7472287326231178, -0.06925372301922723], [0.08639270434663165, 0.27812766602207856, 0.002691946212090072], [0.009102737697501138, 0.27083498575849474, 0.01159516621517078], [0.022289931701140082, 0.2694069944249753, 0.04770118403406369], [-0.05071606094743219, -0.03660892582183926, -0.00813600247711349], [-0.05890811349849369, 0.2492089131900783, 0.018666217287272132], [-0.028152049526894967, 0.18968476309901844, 0.022200971492029944], [0.04725998253454635, 0.30027361588188434, 0.031429179079836715], [-0.1388658579792046, -0.40220298935021404, -0.08941375191034305], [0.009765054167639058, 0.23295593440774193, -0.020340006192783724], [0.0036108588923202452, 0.2434146725180953, -0.009195811673506542], [0.04876202167218056, 0.396829895564134, -0.04037096564756054], [0.17219971113154972, -0.3089886310495066, -0.012761933350840766], [-0.016517802526219157, 0.33924075857643515, 0.024711911960728285], [-0.13426615236943465, 0.3970129581909733, -0.018505780378356734], [-0.14194809782548307, 0.11250278283088867, 0.11443779593424969], [0.010507074871372767, -0.3814135541241224, -0.04009380060299196], [0.07492712178866177, 0.33927161182814963, 0.020890222515025626], [0.0876628298755452, 0.12883083785906366, 0.0058420632121404595], [0.23738697557480595, 0.10727572776959056, -0.010313213606433329], [0.2551286237523669, -0.7618315766595904, -0.10167072037478983], [0.05817483454941241, 0.3063846166048028, -0.007331246828226964], [0.02989474402790227, 0.25282080052412237, 0.024942797127725125], [0.025211734638503177, 0.2797829429765615, 0.011634247000675812], [-0.028454925614558972, -0.1358766921089315, 0.043269114425275854], [-0.05204172232943185, 0.3055978586860831, 0.009285800324340501], [-0.03927876053686727, 0.2923525577250485, 0.06502374220916937], [0.02021813584851145, 0.2990060614572803, 0.0012757819583945498], [-0.14466986884756383, -0.6176548456185966, -0.038367046948703805], [5.641002855134305E-4, 0.353022906117302, -0.0025068267018030755], [-0.017815181760813856, 0.24303466330114507, 0.01772210778480845], [0.0353948503668737, 0.497461889797869, -0.08098104399590846], [0.2012778724307416, -0.09193189147110811, 0.004113766895266585], [-0.02439412346806894, 0.22099104339285905, -0.014067025898364088], [-0.08234012973393215, 0.3604868219279013, 0.019131072946437257], [-0.07293708705307655, 0.31936766492626417, 0.0604718591395569], [-0.21045311526977178, -0.010841832652475087, -0.003951787323765463], [0.050687778800027235, 0.35784578358114016, -0.007065908863482268], [0.08073781752822583, 0.14263304001354496, -0.0014968969290151289], [0.26748792216833345, 0.09050698546276015, -0.06185511325809029], [0.24388107083984614, -0.7575234342785224, -0.09093018923211069], [0.06675306696776706, 0.3085649130592941, -0.024126214399014707], [0.0236438752305447, 0.2566116367181105, -0.005956220243484107], [0.00784803879444483, 0.24109759331433642, -0.006894159095604888], [0.01928276810070021, -0.13033904764704077, -0.022848889778034433], [-0.010304986072642797, 0.36741286271694457, -0.04386303952077997], [-0.0010397545827786293, 0.21555367199904044, -0.09206815999951382], [-0.03142712219638908, 0.23901859836964107, 0.016950776491945967], [-0.07875395344298351, 0.032811918977508195, -0.0408502194908591], [-0.029360982773241437, 0.3769778849693013, -9.199411219539902E-4], [-0.045918894526689444, 0.23975290576044614, -0.0052609936381840545], [0.11290798887007243, 0.2793587107654871, 0.030573001344759355], [0.28498994342424516, -0.3377937410710251, -0.028449783405939885], [-0.03822820731598856, 0.2672760631732272, -0.008166855728827988], [-0.08376297885883249, 0.35844382244353956, -0.011915011591277756], [-0.10873097280879113, 0.3186626681245879, 0.022451911272641206], [-0.1964159141813984, 0.003264788252255944, -0.022618004611037593], [0.06956276975723415, 0.31368758128562485, -0.04915282952723089], [0.11533716822172735, 0.11464502694159875, -0.04580422327448389], [0.1188127870273657, 0.09694811597902381, 0.052211929434723504], [0.29550678849199413, -0.5928138642215294, -0.13993800847628343], [0.05464676521585941, 0.2617769852759796, -0.011921182241620656], [-0.0077410808551678974, 0.25962702785234093, -0.011468153662279422], [0.0348631459956605, 0.34015555748977006, -0.024844066722238725], [-0.031955741242430835, 0.016349138083513227, 0.03523698456226784], [-0.09480381498486609, 0.2509608636665999, -0.03652973580910537], [0.008806032260180034, 0.14456908155862977, 0.004161075214562151], [0.06530193569546178, 0.3656927939338612, -0.020547751420994687], [-0.0891329873197411, -0.09263071762244152, 0.0018131427590887474], [0.05631181236671856, 0.2650839396389121, -0.045162989859684206], [-0.031119103900105995, 0.19690493822107322, -0.0011688240191176187], [-0.017051049560018086, 0.4680057761651745, -0.04381778808493204], [0.19445004782632286, -0.02179113746508901, 0.019106904565927563], [-0.019910117552228365, 0.2057958169234681, -0.007152812189144775], [-0.13699203715841066, 0.39295267026534525, 0.0061089438394708795], [-0.12133709723847366, 0.067404070578943, -0.06046414582662828], [-0.2283356599634956, -0.016661784367553487, 0.05362500836324757]]
| null |
[]
| null | null | null | -391.060756 | null | 1.126664 | 0.372868 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:59:02 |
11260875159891863124151226691528045676834367659850183497070730202224657996991153207578280512446130596789374228296520655640771138611050936144075426099079033
|
PO_1126087515989186312415122
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
360373619687260460742214548402761839895307805665814613573533262326124268874073108005745200118338249292128334521045125343758279172129943128279805178766805
|
CO_3603736196872604607422145
|
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 |
[
[
3.62878365157,
0,
0
],
[
0,
3.62878365157,
0
],
[
0,
0,
31.58443196315
]
] |
[
[
1.81507181823,
3.62715907818,
5.79122841968
],
[
3.6184223659100003,
1.80744108589,
5.8313188692
],
[
1.82930138776,
1.83503237467,
4.01159029337
],
[
0.00872083696,
0.01228748994,
7.631462604259999
],
[
1.8253696026500001,
0.005392313629999999,
9.432098473930001
],
[
0.0071385977300000006,
1.80581122073,
9.424631786459999
],
[
1.82678779701,
1.81770182792,
7.61555025187
],
[
3.6179302313,
3.61825832104,
11.23514209895
],
[
1.80785913572,
0.01842065137,
13.088378162420002
],
[
0.022659359139999998,
1.8037474304299999,
13.086848840890001
],
[
1.79741847351,
1.8122089706600002,
11.27071866866
],
[
3.6193378421199998,
0.02260114967,
14.89144824629
],
[
1.83791109755,
0.02311974313,
16.722300122660002
],
[
0.00714918127,
1.80695953482,
16.69175073445
],
[
0.0019579549,
3.62558742249,
18.492211975710003
],
[
1.79371952628,
0.00496897203,
20.31215222234
],
[
0.02201905497,
1.83479953679,
20.32999077901
],
[
1.83249761684,
1.81707210729,
18.497461411550002
],
[
0.00012171071000000001,
0.0025082989800000004,
22.154460780759997
],
[
1.83149218054,
3.60784940945,
23.9735702195
],
[
3.62551862948,
1.83612247929,
23.93634790932
],
[
3.60727260652,
0.0056992362900000005,
25.76525241433
],
[
1.83055024548,
0.00495838849,
27.60850819958
],
[
3.6133422667099997,
1.82221041596,
27.58584884044
],
[
1.81942165317,
1.8006623285199999,
25.76088141231
],
[
3.62293095395,
3.62718024526,
3.97760125466
],
[
1.80484811859,
1.8255177722100002,
14.90264033984
],
[
1.83120113319,
1.83892182562,
22.13487064822
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2826143414431773234024845942386028860022520475971716636210006596627152372883363282485154200912852111863382668858061792162928293050132358633949840857844666
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.036580129453572384, 0.033708205939814405, 0.15942697914260887], [0.12068969317333107, 0.05883098036920744, -0.0731931690423069], [-0.1079457575526571, -0.11290901731179624, 0.038911092620602813], [0.0031912546690030536, -0.10104491358584741, -0.020529753690827893], [-0.05458505871243042, -0.06070377274827755, 0.04742504743121892], [-0.01402383134596379, 0.08161919208553668, 0.09715380432378713], [-0.06407191939377706, 0.024116958423500357, -0.023922068716837105], [0.02612087712235709, 0.030349829490691142, 0.18190871522524077], [0.08525010559147135, -0.14679000146121185, -0.2765140409574103], [-0.21943192573955303, 0.15637302144373535, -0.26150907620692543], [0.12096685821789967, 0.020624884550280935, -0.15001776581141038], [0.05838875042796628, -0.15737472368273278, 0.0629920555837696], [-0.1462300149425937, -0.16195386045802637, -0.009640098498195334], [0.03437977838546667, 0.16145866576800866, 0.20046180392289306], [0.059816741761485694, 0.048141871312719124, 0.15686101704168634], [0.20652703898910177, 0.08438312921829393, -0.15095467622180736], [-0.15379574648385086, -0.12112575246422932, -0.25236468661960965], [-0.06747297617443872, 0.026460777112078497, 0.13407074844190947], [0.05730785817623499, 0.14381214844990076, -0.14811874816838294], [-0.16667183686603526, 0.2278826313841544, 0.046231026589867795], [0.11563798742594372, -0.20210062580979488, 0.2988795631252509], [0.213985812591082, -0.03146877408620365, 0.2912906916452078], [-0.14438190516489519, -0.014575076109929511, -0.2873080510697279], [0.12386089322871971, -0.013700900644685363, -0.2004520337265168], [-0.13352773121173428, 0.07293811549480038, 0.3748145578032529], [0.07890410593466074, 0.06051916745885246, -0.2137040195587562], [0.0904668762355313, 0.07905271576375224, -0.03997193025871969], [-0.08677579888875335, -0.18652281901914416, 0.01777095876668974]]
| null |
[]
| null | null | null | -95.043296 | null | 0.404519 | 0.225184 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:48:22 |
13126826018512170017835126272238012024262456769971446242031685119404536831782358991869797692598513110676855735022547061257253925459208810808171308447735812
|
PO_1312682601851217001783512
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3604916465187054005387218939710293425127686731784402839950172211339390065447771307766848919546872499338646563864888999909035123388923903208822561418057619
|
CO_3604916465187054005387218
|
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 |
[
[
10.37139823247,
0,
0
],
[
0,
7.33368941459,
0
],
[
0,
0,
22.34187410708
]
] |
[
[
10.36605883654,
7.29902832109,
4.25515988293
],
[
10.33266776784,
7.3019017522,
6.70683163216
],
[
1.3435274852999999,
5.59656007669,
5.3908107673200005
],
[
9.064479212030001,
5.296130418480001,
5.23024788198
],
[
10.333228695459999,
3.6364620098400002,
4.1375820453
],
[
0.05155242334000001,
3.7359684529200003,
6.50552740959
],
[
1.2428198104300001,
1.7579789117,
5.25870172927
],
[
9.07169189454,
1.91302248093,
5.35553053673
],
[
7.78051059808,
0.14987880170999998,
6.5908624926099995
],
[
2.63388855741,
7.21056051023,
4.14301140132
],
[
9.16838840775,
5.445252497079999,
7.88037158975
],
[
6.57822045408,
5.377300878510001,
8.00097102805
],
[
7.837730507090001,
3.6661805901599998,
6.6275185834000006
],
[
2.62215141155,
3.78100141562,
4.1324490284
],
[
9.05973249434,
1.9479111205400002,
7.90324261969
],
[
6.66864092807,
1.90201030756,
7.82564939618
],
[
2.36550056655,
0.09035168098,
6.7845412746100004
],
[
7.87084111198,
0.18049169116,
4.19153164045
],
[
3.98458109929,
5.47191243434,
7.9874505557
],
[
1.27297231589,
5.57269948576,
8.04252200609
],
[
2.61346232521,
3.58557105775,
6.7129489182799995
],
[
7.63293900809,
3.80760843518,
4.02140123495
],
[
3.8385176637500003,
1.69683780112,
7.7895806918599995
],
[
1.28173019524,
1.83691095302,
8.078310246600001
],
[
5.19133749717,
7.227880473440001,
4.10846143499
],
[
5.176478207010001,
7.241041105430001,
6.61804102333
],
[
6.36358097111,
5.42657784075,
5.420651058350001
],
[
3.78217089679,
5.52758185474,
5.47754816939
],
[
4.982947594570001,
3.7105679569200003,
4.10992196351
],
[
5.241058968090001,
3.5320500959700003,
6.67491167552
],
[
6.38662133769,
1.76523922014,
5.29616746087
],
[
3.86499768083,
1.75816941542,
5.21202831787
],
[
5.107970952590001,
0.03260259497,
9.14452252505
],
[
5.23894226009,
7.23208213882,
11.9611994018
],
[
6.45937259165,
5.5091823704500005,
10.4424084941
],
[
3.8290401036799997,
5.4493589106,
10.67002868888
],
[
5.00399825563,
3.5758924104200003,
9.21311973956
],
[
5.25481227832,
3.64427795413,
11.795450581859999
],
[
6.42301813175,
1.81535757381,
10.47978955738
],
[
3.87972996851,
1.87505932295,
10.60484995779
],
[
2.6426411449900002,
0.03058113883,
11.790852033730001
],
[
7.77598084296,
7.2615520059500005,
9.15622792029
],
[
3.78934124514,
5.64212221639,
13.362629434439999
],
[
1.37795044915,
5.5933479723,
13.23436751318
],
[
2.66635885813,
3.6197400166400002,
11.89312078075
],
[
7.8554208942,
3.66587895927,
9.1969904246
],
[
3.9035323499700003,
1.8362018558400002,
13.23166871048
],
[
1.28588952646,
1.98564144064,
13.1409995233
],
[
7.80230210694,
7.29789059054,
11.7547674541
],
[
2.35724011358,
7.33157799836,
9.25495118141
],
[
9.17865973332,
5.72198031746,
13.04254085068
],
[
6.387510355050001,
5.50454148816,
13.02824248814
],
[
7.7676410134400005,
3.57180187221,
11.761562086780001
],
[
2.4191802814299996,
3.67473209048,
9.259237515110001
],
[
8.86485248055,
1.89533209382,
13.039842047979999
],
[
6.42128772296,
1.7712612544,
13.12481199887
],
[
10.33688001676,
7.24117869145,
9.29745996982
],
[
10.32644993809,
0.06770819715000001,
11.78746000916
],
[
1.3898304728,
5.50049857588,
10.71042076929
],
[
9.30088903678,
5.39047209404,
10.475587892
],
[
10.35971929608,
3.7639619162200004,
9.1003097867
],
[
0.01990763874,
3.51693150908,
11.73417188526
],
[
1.43769982422,
1.8996501781400001,
10.59165757518
],
[
9.1407389095,
1.8593374742800002,
10.36642926044
],
[
0.03722231018,
0.18649255834,
14.22064231401
],
[
10.309590358869999,
7.26451010538,
16.91204182778
],
[
1.3749605991,
5.67014213854,
15.73642749635
],
[
9.1483590583,
5.411099413500001,
15.636471252820002
],
[
10.3265716488,
3.59545079234,
14.257129068160001
],
[
0.00911771971,
3.48360923339,
17.014612205690003
],
[
1.20079257309,
1.7985773711400002,
15.69485005946
],
[
8.96751811032,
1.68829159257,
15.69095002497
],
[
7.9187104634,
7.29593263564,
16.930732359420002
],
[
2.63341758988,
0.16327227158,
14.42026904549
],
[
9.1349708802,
5.35827167359,
18.049158532459998
],
[
6.64757968347,
5.63526937424,
18.04306241342
],
[
7.7353294658200005,
3.5923180645,
16.79198215002
],
[
2.5668312479699997,
3.65495145422,
14.64990011287
],
[
9.20497041376,
1.67250095089,
18.16941929748
],
[
6.58961892666,
1.82539076973,
18.138330148730002
],
[
2.6402280978699997,
7.22068895801,
17.059190076169997
],
[
7.75593032643,
0.059331325239999996,
14.35769915701
],
[
3.88149212792,
5.79924015946,
18.394541776820002
],
[
1.2764278417000001,
5.45632817169,
18.26498866368
],
[
2.62583977524,
3.71376947777,
17.25003246945
],
[
7.7216978663,
3.62739191606,
14.279222207910001
],
[
3.92600120539,
1.79088842933,
18.204609567979997
],
[
1.4123522459200002,
1.66400236827,
18.15841770765
],
[
5.1231107065599994,
0.05673835794,
14.547128647700001
],
[
5.30251758487,
0.12800262453,
17.11576968101
],
[
6.452641460210001,
5.546409972399999,
15.651261749969999
],
[
4.0006310377,
5.58584953421,
15.747227998920001
],
[
5.21172139521,
3.7380904526900003,
14.36879070693
],
[
5.10591245406,
3.66565141316,
17.03890142999
],
[
6.50481831241,
1.8312699262,
15.72763786638
],
[
3.81339233979,
1.94467784907,
15.77042182683
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12586384771398078725791573615844739253824141344028730426373506819429252814802363005446065568238802821666453064247652577706086955714300755992600474667259652
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.18353005360283772, -0.09656399299517829, -0.20293777737298166], [-0.4669577940486053, 0.2959798716849498, 0.0506672099655509], [-0.47476880894099277, -0.6591966921687225, -0.008998865083395655], [-0.2797860283017329, 1.4768140332532993, 0.16195900266664545], [0.4119407898121719, -0.10434209775240358, -0.5050168227010261], [0.41331581639691484, -0.42944178262635985, 0.8644212097146103], [0.4261055176742986, 0.5062725500458063, 0.1356920868195064], [0.009493031331689555, 0.019173239057113736, -0.25148382628316074], [0.1251557013590049, -1.035225325426941, 0.2895860494879817], [-0.10402790880577759, 0.338433946044101, 0.06614782901330096], [-0.7473855699859998, 0.46224393140749176, -0.23748262065512088], [-0.4462686318905859, 0.3907147810743202, -0.5290335080564543], [-0.2818007456386897, 0.2417887061527412, -0.35695155350228164], [-0.750121739192214, -0.2415717049490159, 0.43868181729399053], [0.8023326401852138, -0.6271396494164957, -0.10482906490863075], [-1.197399272413864, -0.411143747476214, 0.7705846441709939], [0.9440395684264618, -0.4850069463015875, -0.7078964931166121], [-0.26801397011006567, -0.7891454461815748, -0.24535585627179923], [-0.5266675778708142, 0.00952182769995642, 0.055006719819195235], [0.359624987763343, -0.6310374435497608, -0.5485497324284608], [-0.09055172267774617, 0.20338103575594663, -0.17163766772948394], [-0.1483018107952223, -0.591710860472736, 0.35456299759871746], [0.31512688547810624, 0.45481446839464035, 0.6521415819433403], [-0.5626594386583634, 0.2696157680949101, -0.5276517966005067], [0.03895582983558884, -0.037211078451133896, 0.21944683814454838], [0.07258176043749791, 0.36218580765564645, 0.24139686985596706], [0.42960684752303246, 0.16293293697909983, -0.2646036573538897], [0.4617065706067976, -0.2355548066438266, -0.1460459238740305], [0.7661464039118632, 0.01450205674753853, 0.3869877082672087], [-0.41878095571727647, 0.3814017270442986, -0.1438358026095485], [0.03901290835126066, 0.5702534523470255, -0.3374147602957987], [-0.20101202024513495, 0.10235206301681837, 0.09958298367544205], [0.22086300239824386, -0.04030308849378865, 0.516757513420117], [-0.5281557330451768, 0.6930406524160806, -0.7426603944859244], [0.0019751223305898694, -0.1569129533487391, 0.2704498343329254], [0.5433206204837152, 0.2084769644974581, -0.43152694822139803], [0.5355008638366754, 0.0773331612015308, 0.022985158306440136], [-0.28624567076902524, 0.06903209382774475, 0.13350613393553412], [0.2741378263545319, -0.23013491875931286, -0.13532287624065623], [0.2743507137913619, -0.49053944855485915, -0.3013169700106963], [-0.09621072326304726, 0.16181604926703494, 0.49449586386638184], [0.0749728874453716, 0.25378496464020045, 0.11974712633345312], [0.4302475667169702, -0.7261477341683242, -0.9764015441498003], [-0.49118171041138264, -0.38227898783471415, -0.2547568420692072], [-0.041037910105455634, 0.51506881210961, 0.44090068031312485], [-0.4523014710424944, 0.11798797676486476, 0.4119819274811246], [0.052797112775575174, 0.3262638809053167, -0.46167777423853074], [0.4768807140208503, -0.7084945319790115, -0.22382799988800728], [-0.22618004611037593, 0.14705996741371372, -0.295490847645275], [1.4992921697898978, 0.013227817451729705, 0.4868416863368764], [-0.3967219091831332, -1.253069337144921, 0.27312789658174397], [0.7416355523081409, -0.2654757759356862, 0.44623160798852846], [-0.01728296316873874, 0.7940793953515852, -0.2937676935370202], [0.9805631335852244, 0.304016629535715, 0.03130010964349772], [1.028555366627128, -0.6215397842303141, -0.07759695650368978], [-0.19639483112606015, 0.18399490926200285, -0.1757447497535457], [-0.3355419679167286, 0.6052446393373012, -0.21672095335557234], [0.5557925332684397, 0.3839337505683352, -0.28287958100697336], [-0.4176928643734784, -0.16700299510110422, -0.25730069267306765], [-1.165995290156261, 0.37092961919153555, 0.45709349525461807], [0.3382010039936565, -0.827392679669454, 0.35392587795081304], [-0.16527007079647316, 0.7754517446289562, 0.18489273888689478], [-0.7790574613126573, -0.48683654412825733, -0.12368811501911851], [-0.23659301856401949, -0.27610574959305506, 0.3535345558749008], [-0.2311638747039914, -0.476764500106059, 0.7320324777120031], [0.8167606491286374, -0.051615947455771756, 0.2080270212432883], [-0.24358590806511077, -0.8032083583130437, -0.3410528728938001], [-0.11392717461837472, 0.06229888586191717, -0.6300156866971489], [-0.22569565005845832, 0.5862693753120222, 0.6572117996417564], [0.15635913748046382, 0.5502368910763822, -0.08669403777170993], [0.2881117782768906, 0.03998272889681976, 0.06282904757054465], [0.7307633806248133, 0.9701126230086614, -0.5151809122575061], [-0.728347571015568, -0.1395826818607048, 0.1880896499853788], [-0.5258407107248655, -0.21231665167332753, 0.32364598249734144], [-0.058932796099865285, 0.018744893079144107, 0.16914986719957145], [-0.4671876507738784, -0.674882485340374, 0.38845580882795694], [0.2945199986579921, 0.5386196133641493, 0.6615903902809057], [-0.12081567728449863, 0.526959655320378, -0.5381059067231029], [-0.2622356702848018, 0.3695597348154118, 0.07937873179020212], [0.17337007781325306, 0.27362103438831403, 0.3025176757232522], [-0.12253368918413432, 0.8674124324683312, -0.2207401036122478], [-0.1448231066644125, -0.6921063131099933, -0.10607605049875846], [0.461064822971136, -0.7347043693104788, -0.25420508308437956], [-0.09425308444176228, 0.18426178988933326, -0.3017977665165806], [-0.12086195716207036, 0.08306775225353244, -0.21283498630213113], [0.1280487079281011, 0.5829505938692658, 0.2658269887843696], [0.0014557592600624627, -0.030309206042600383, 0.22278464575919527], [-0.251397951399222, 0.22254861838357937, -0.008225991127947446], [0.48303850884220245, 0.1932349439296335, -0.20042889378773093], [-0.3993948292233327, -0.6122838087159642, -0.3403237077116141], [0.4486787850703502, -0.13842105693365386, -0.3228895636094743], [-0.4687457399854606, -0.41678269344790075, 0.7147145475246546], [-0.3003456068025515, -0.27996394871995317, 0.25565775701927057], [0.49589557305249626, 0.39331982396074777, 0.16104471797417247], [-0.5780433841840747, -0.026216007981810133, -0.6323466498641793], [0.3157305807699866, -0.43063888879288237, 0.07373104406386301]]
| null |
[]
| null | null | null | -338.450058 | null | 1.576409 | 0.716118 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:58:31 |
182150707776807354586534652283859520461518041486296530332795374609591152722092049201231297213572805795744129819436736916230094428708640940791827211470831
|
PO_1821507077768073545865346
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3607409277057340712489172860305863251497367200245303313903567400963392326526701573951488081433953595030292409632778209094402584533731667332291662291917073
|
CO_3607409277057340712489172
|
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 |
[
[
5.18842702367,
0,
0
],
[
0,
3.66877355746,
0
],
[
0,
0,
24.85971414839
]
] |
[
[
0.01914033209,
3.64496059246,
4.01257985436
],
[
2.59217882627,
0.00303218421,
4.00210214976
],
[
2.59768755884,
3.6455585624699998,
6.5848510418899995
],
[
5.18489741308,
0.00330206448,
6.5729710182400005
],
[
3.8787615746,
1.8371384991300002,
7.89335759333
],
[
2.5942584918800002,
0.01901862138,
9.16572135567
],
[
3.88059252702,
1.85603011803,
10.47587893935
],
[
2.61701839465,
3.65765025692,
11.771828120579999
],
[
5.18667015603,
0.016388611690000002,
11.79547174894
],
[
1.31118947883,
1.81393937945,
13.05544218594
],
[
5.17133989834,
0.00655121126,
14.360011660500001
],
[
2.5777005435500002,
3.6680221261200003,
14.369510387650001
],
[
1.27529011115,
1.8127011052700002,
15.66297243698
],
[
3.87215215387,
1.81102890595,
15.68936778574
],
[
2.59876178815,
3.65029998839,
16.97550073362
],
[
0.01802906039,
3.6589202817200004,
16.95112154923
],
[
3.88359825238,
1.81298156908,
18.25804056967
],
[
5.17183203295,
0.00872083696,
19.56105955562
],
[
2.5783090971,
0.02226247639,
19.57698778332
],
[
1.29407060288,
1.8537387816200002,
20.85043106674
],
[
3.9004419562900003,
1.8169821472,
20.83736039484
],
[
1.27698876932,
1.83213248471,
5.312698950350001
],
[
3.9058818958500003,
1.8258405701800002,
5.29932135579
],
[
1.27666067958,
1.82994169193,
7.899728884410001
],
[
0.011250303020000001,
3.64599777938,
9.19541876891
],
[
1.30480760421,
1.8120925517200002,
10.50578802339
],
[
3.91062861354,
1.82152248586,
13.07023797486
],
[
1.2868579203700001,
1.84758974488,
18.27303215408
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1241190406699301087708227439584937193522017530180921458001999089290111555058824580434830331752434625000895844154653923880567418444204734192635810156964250
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.05731197194313025, 0.06427297975078322, 0.22484461453200005], [0.02837110761406791, -0.028990229531805536, 0.3409027204021228], [0.0548997618799183, 0.11729583548473614, 0.12496903918613216], [-0.12097971373944737, -0.04079776896294445, 0.2873358189962709], [-0.037113890708233226, -0.04424099185428258, -0.1396459310267195], [0.19040775763086154, -0.11358213242003423, 0.11182195440972205], [0.018993775976307734, -0.12249975060724837, 0.049958099396979316], [-0.09947191196926986, 0.014317965678975352, 0.10530986141451505], [0.09492414266655265, -0.16338082334982199, -0.026894779519529118], [-0.007209890704816598, 0.1305817598938615, 0.19832573046252588], [0.18696504896038532, -0.13937596507421762, 0.2268048244575946], [-0.10731480855509559, -0.10797301125833826, 0.1499627441791862], [0.07040609197076379, 0.09874788899570293, -0.07248097314856387], [0.02257686694208493, 0.09717900114602063, -0.09240394622233995], [0.08900186099995448, 0.029391836024955938, -0.10449584979011417], [-0.23270602306885446, -0.02089896426967807, -0.002555163462822458], [0.014279913335194133, 0.11511399636765912, 0.06507773539966975], [-0.07638596637389568, -0.060575731753662376, 0.36312374650776724], [0.13983207897873032, -0.12738896256227272, 0.3411300060230863], [0.0057618447576827615, -0.021413185131586392, -0.4041637134966705], [-0.05631181236671856, 0.1010001763708614, -0.42865451048677816], [0.23999510378640496, -0.04778088826765948, -0.8297786644687086], [-0.19930377854187553, -0.011070146715162382, -0.6216868513968199], [0.3431575788815908, -0.019397953573767675, -0.27931962997998205], [-0.6479547956856827, 0.1401097582441608, 0.008008989924222132], [0.22360379959221524, 0.12404395585555908, 0.30561277109107843], [-0.10834787826666943, 0.10634704489298413, 0.14613077031624536], [0.027236736392698153, -0.06903775025722574, -0.04724095636265574]]
| null |
[]
| null | null | null | -83.655868 | null | 0.865109 | 0.301598 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:55:31 |
9366266310738826952543865384030238954274539399147350996938997488774472443122720651743158764033532862770113773118152243466981081303034515411373890046992646
|
PO_9366266310738826952543865
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3618472396836326621925162663506203722988098150381266672068312216315947002999431473871809294717278632008152166764307511321804469426238641595310275573375680
|
CO_3618472396836326621925162
|
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 |
[
[
13.0657505539,
0,
0
],
[
0,
3.6237882206900003,
0
],
[
0,
0,
14.530200275470001
]
] |
[
[
0,
0,
3.99866249926
],
[
2.5126382314,
0,
4.50119014554
],
[
9.04551880012,
1.81189146446,
4.50119014554
],
[
6.53288056872,
1.81189146446,
3.99866249926
],
[
5.02529233811,
0,
5.00371779182
],
[
7.53793056951,
0,
5.5062507298700005
],
[
1.00506058433,
1.81189146446,
5.5062507298700005
],
[
11.55816232329,
1.81189146446,
5.00371779182
],
[
10.05057938445,
0,
6.00877837615
],
[
12.56321761585,
0,
6.5113113142
],
[
6.03034763067,
1.81189146446,
6.5113113142
],
[
3.51769881573,
1.81189146446,
6.00877837615
],
[
2.01012116866,
0,
7.013838960479999
],
[
4.52275940006,
0,
7.51636131499
],
[
11.055639968780001,
1.81189146446,
7.51636131499
],
[
8.542991153840001,
1.81189146446,
7.013838960479999
],
[
7.03539763146,
0,
8.018888961270001
],
[
9.548051738169999,
0,
8.52142189932
],
[
3.01517116945,
1.81189146446,
8.52142189932
],
[
0.50252764628,
1.81189146446,
8.018888961270001
],
[
12.06068996957,
0,
9.0239495456
],
[
1.5075882306100001,
0,
9.52648248365
],
[
8.04045821579,
1.81189146446,
9.52648248365
],
[
5.527819984390001,
1.81189146446,
9.0239495456
],
[
4.02023175378,
0,
10.029010129929999
],
[
6.53288056872,
0,
10.531537776210001
],
[
0,
1.81189146446,
10.531537776210001
],
[
10.5531123225,
1.81189146446,
10.029010129929999
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12421803794012733156040516615285293406017295261677861905261072712211047391247172553107053728467164810805508557625983920565614090273265900821995733426703285
| 1 |
VASP
|
DFT-PBE
| null |
[[0.0379217316822912, 0.0, 0.5853586901655825], [-0.05308816178341528, -0.0, 0.3355980179906766], [-0.05308816178341528, 0.0, 0.3355980179906766], [0.0379217316822912, -0.0, 0.5853586901655825], [-0.02020322344351611, -0.0, -0.10107885216273337], [0.01284575135133182, -0.0, -0.41572596957667907], [0.01284575135133182, -0.0, -0.41572596957667907], [-0.02020322344351611, 0.0, -0.10107885216273337], [0.015376232212782679, 0.0, -0.34188282536492015], [-0.09048898773259335, -0.0, -0.14799070717376778], [-0.09048898773259335, 0.0, -0.14799070717376778], [0.015376232212782679, 0.0, -0.34188282536492015], [0.03866683771119636, 0.0, -0.04140506380085818], [-0.03866683771119636, -0.0, 0.04140506380085818], [-0.03866683771119636, 0.0, 0.04140506380085818], [0.03866683771119636, 0.0, -0.04140506380085818], [0.09048898773259335, 0.0, 0.14799070717376778], [-0.015376232212782679, -0.0, 0.34188282536492015], [-0.015376232212782679, 0.0, 0.34188282536492015], [0.09048898773259335, 0.0, 0.14799070717376778], [-0.01284575135133182, -0.0, 0.41572596957667907], [0.02020322344351611, -0.0, 0.10107885216273337], [0.02020322344351611, -0.0, 0.10107885216273337], [-0.01284575135133182, -0.0, 0.41572596957667907], [0.05308816178341528, -0.0, -0.3355980179906766], [-0.0379217316822912, 0.0, -0.5853586901655825], [-0.0379217316822912, 0.0, -0.5853586901655825], [0.05308816178341528, -0.0, -0.3355980179906766]]
| null |
[]
| null | null | null | -94.594096 | null | 0.586586 | 0.288243 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:59:53 |
779576785149856882647748829549334364127480178055152262882146512721443948124027127546676744632753589498013466599642326946197381460290052435532923789980612
|
PO_7795767851498568826477488
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
3628729052883022529306568431997564883658719770181484551393126609633359350778477530871207266680132810371903909771010678273508161160741068102626310138696140
|
CO_3628729052883022529306568
|
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 |
[
[
7.696392622159999,
0,
0
],
[
0,
7.696392622159999,
0
],
[
0,
0,
7.696392622159999
]
] |
[
[
0.17285037528,
1.3973077438100001,
7.646337769730001
],
[
0.76452847075,
4.02124248185,
1.0004091185000001
],
[
1.85587136493,
5.67683093582,
4.8619724406
],
[
3.82988149511,
3.84845031604,
4.4741386173
],
[
5.0972974525,
4.917350813650001,
2.7624574013300003
],
[
1.40586982767,
7.2932179576300005,
1.6872279468
],
[
3.74729813249,
6.59673106554,
1.68405817657
],
[
3.5433480249200002,
1.54348230652,
2.44060136639
],
[
7.53684046489,
2.23251838645,
5.10535152644
],
[
5.96638071491,
2.89367742202,
6.78520803763
],
[
5.45812208172,
2.01148115355,
3.72650147639
],
[
2.59690966865,
4.99498107955,
2.7195623137100005
],
[
4.2406392660500005,
7.10339158419,
4.74600859282
],
[
4.32984792471,
1.56081814504,
6.07057037444
],
[
6.4572082577200005,
3.0799688930999998,
1.5149490826799998
],
[
6.68642127527,
7.53807873907,
5.7049884439900005
],
[
2.55526873052,
0.95174070981,
7.64605201415
],
[
1.9517106114,
0.74772180923,
4.747580248509999
],
[
6.28215121435,
4.86442253011,
5.16311119599
],
[
1.62096969463,
3.19250896569,
6.49603926598
],
[
0.14012077783000002,
3.74169943983,
3.4750418577600004
],
[
0.80791040121,
6.075967979840001,
7.0060918092
],
[
5.5239675758299995,
0.9119518911800001,
0.2764420648
],
[
3.8241610917399997,
5.3502175996500005,
6.31603970943
],
[
0.96883841868,
1.8822296713000002,
2.4516876245400003
],
[
3.5595620082000003,
3.73084072779,
0.68746971601
],
[
5.9655816576400005,
5.81693054657,
0.07485208665
],
[
6.45658912063,
6.971060291800001,
2.86070969492
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5387155944687559530238480135131765702776417637218310578186721745385930628530051009450596986744088856550786158747520852212183985385537673711849550574579373
| 1 |
VASP
|
DFT-PBE
| null |
[[0.051572752903371454, 0.008385913816000934, -0.011510833993817814], [1.0034711587623781, 0.758031484490088, -0.19192470917349108], [-0.11849705541815399, 0.05640488634272397, -0.1381186950668518], [-0.21449386280264737, -0.9437654887070648, 0.17745710522370042], [0.5121176985831182, -0.4190226395223734, -0.3105827157214224], [-0.3194016035031501, -0.4174918040164723, 0.14020386066189003], [1.1040291051919984, 1.4169289001171796, -0.9803651585533897], [-0.3490006705354551, -0.32101574278868034, -0.2515337057067658], [0.03303817615674785, -1.1513585075429025, 0.6072737548583914], [0.6839595119947797, 1.8158799567366855, 0.2692007918593501], [0.4061439780358795, 0.057356709158116276, 0.378718008365999], [-1.1680264625607988, -0.9761624314490128, -0.1540538853565288], [0.04377510775339364, 0.2548350036402173, -0.8998032045599365], [-1.394456934230924, -0.36973971211707973, -1.6330291888924284], [-1.2829070026571516, -0.5442914694709982, 0.2048229110527376], [-0.10684892445420664, 0.19137500707211108, -0.25246804501285325], [0.5831835359197103, -0.30250276331825693, 0.3184708637430961], [0.2055870432535333, -0.13180766242865094, -0.029737906665020235], [-0.05106007470404886, 0.12515107337124767, -0.08255970204196701], [0.49806352820630173, 0.4650109538654205, -0.39104079710077005], [0.03208172535359837, 2.5189813403160026, -0.19959482754971564], [0.10358670730626027, 0.10369983589588008, 0.522674652878096], [-0.62954980259626, -1.0821073556279848, 1.6305300755035543], [-0.1896878484241899, -0.020329207554683648, 0.8947036762723914], [0.2907317335683135, -1.095555259608611, -0.4612936512546852], [0.25561199136256074, -0.13566791843899673, 0.27693364518072744], [-0.041949109472757186, -0.27243061309299627, 0.6329385180762359], [0.05892302590348903, 0.41120596820050503, -0.06630878014307828]]
| null |
[]
| null | null | null | -62.705115 | null | 2.52708 | 0.973632 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:49:27 |
12248874467747576243361728282284364213165468448644425602417102570694545161927146958831100443296182903129688877078948038940043144374690781596043262741247359
|
PO_1224887446774757624336172
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
3646960265774661471036780969839607664838103139390714276064831262825110498507330006912744361500881619056764726572765931226794430020737935745013667430756105
|
CO_3646960265774661471036780
|
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 |
[
[
7.80500090964,
0,
0
],
[
0,
7.80500090964,
0
],
[
0,
0,
7.80500090964
]
] |
[
[
0.42142068749,
0.10924859165,
1.24609012429
],
[
2.11200890824,
2.2715981079,
5.34562963506
],
[
6.63356178474,
2.00826904916,
2.65672783673
],
[
1.62332982405,
2.18649057099,
2.81766114597
],
[
2.2556381295800003,
2.51537936826,
0.30673215628
],
[
0.6798284001300001,
0.11718095488000001,
3.84855085967
],
[
7.34362206688,
5.59395123408,
5.35209088623
],
[
2.05459849551,
5.96342790725,
5.43351005945
],
[
0.24135233793,
4.08782882376,
1.51865861345
],
[
6.77350264239,
6.488768374,
2.54500798849
],
[
1.0882207498799998,
4.23931103178,
4.43717031208
],
[
4.32222248414,
6.67897046311,
6.4533188067700005
],
[
5.79934070309,
3.72117795577,
6.41645104518
],
[
2.0465391298,
0.24873964885000002,
7.169480499720001
],
[
7.15951080504,
7.715321283450001,
6.925990286709999
],
[
5.95181776387,
0.12246743311,
4.67445857065
],
[
2.93475214076,
0.38534139963,
1.5692426428800001
],
[
3.06657013146,
0.25538082019999997,
4.7457492960900005
],
[
4.060570916490001,
2.2342117528500003,
3.14456023772
],
[
5.1511888381799995,
3.10824811198,
1.05088202076
],
[
0.72167042552,
5.831588749470001,
7.381479389460001
],
[
4.462539057460001,
5.80228821898,
4.34934809716
],
[
3.2934706455200002,
5.72428223741,
0.7023078390899999
],
[
3.52509141842,
3.95959865312,
5.915071712990001
],
[
5.505642176319999,
5.62254795916,
0.75498211767
],
[
1.34877162937,
5.8879778505900005,
2.74684138806
],
[
7.318359156900001,
2.36904076068,
4.88415024867
],
[
5.81095084647,
4.31279784177,
3.2472417428
],
[
5.3514082479,
0.49394968711,
0.89513993789
],
[
4.36409096838,
1.7340019018300001,
6.67357814948
],
[
3.26429182574,
4.43711210261,
2.59358114532
],
[
0.42924192355,
3.1306005484600004,
7.05574977888
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6186177483817420556077613593725078545785590000761300864412883410640228862475767490581288524856617792957099775341498135836469085064862683775828477548726977
| 1 |
VASP
|
DFT-PBE
| null |
[[0.19362112379692664, 0.41471552558302927, 0.4250138267844673], [-0.621562409948238, -0.7356587632301805, 0.09479301634676603], [0.3601757183064468, -0.789957400922528, -0.4271447580362154], [-0.3717096922390505, 0.07912676356786705, -0.063444055721387], [1.4709781406915017, 0.0013739981430190395, 1.0708063237458254], [-0.41751751505956775, 0.43154597439328873, 0.5467458456448865], [-1.5748918924659356, 0.956720254881121, -0.28882705949580506], [0.8409393140555668, 1.267372390418901, 0.2857468765329742], [-0.3579558268455886, -0.28416359049915846, 0.14954468261845472], [-0.25632778680233714, 0.39594749256509926, 0.7811385131408003], [0.18544192676741286, -1.953225777848089, -1.0945813252961567], [0.3677728173202804, 0.5550875364667633, 0.9652182688450179], [0.6928976990164701, 0.5850115910837944, 0.2547717544742025], [-0.05996380892799147, -0.42112888817274985, -0.9193415404290051], [-0.5718197690923983, 0.3183489933988238, -0.719356419245101], [-0.21719660765283752, 0.024564844794222506, -0.1008217417317792], [0.00317685648486962, -0.10709986423481792, 0.7744582699237493], [0.8534184259323581, -0.30246265409102807, -0.6734467806939259], [0.40845951457705265, -0.769355656311033, 0.368352858452513], [-0.2709059482374381, 0.1026071165643249, -0.5361076444537272], [0.20125267560850807, -0.47918082393616623, 1.4511940072504408], [-0.21714775667095626, 0.5375428348793133, -0.1986229501207089], [-1.807972782543121, 0.7155167320692315, -0.9783622682962566], [-0.10836381911338858, 1.203694364205346, 0.25570609378028997], [1.410252256446162, -0.2861166013326863, -0.6223558527381625], [0.3040659947384582, 0.9804371494740568, -0.5976655380536344], [-0.21473503238688238, -0.5190915619123188, 0.13229771491004957], [0.8628224970549375, -0.8044162631176662, -0.22978010636459612], [0.4284678483139055, -0.41111649377053294, 0.3057768075460272], [-0.10031986217055668, -0.5412308269009197, -0.35086677804332045], [-0.04236819947521247, -0.9296562966980241, 0.5122858488049622], [-1.3729789572707372, 0.7642473862688357, -0.5731248616399216]]
| null |
[]
| null | null | null | -92.213984 | null | 2.246684 | 1.081006 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:48:22 |
9947418611113708416191633261170246516925674862599592745249647457175558787179521408810977609155292635686703742742097996168042039462599476485535122988882615
|
PO_9947418611113708416191633
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
3659973901015533990073452302594941557888097046153319021986480071583670805362187059967321660298029550900360171752722710828262308700751000844857621595783442
|
CO_3659973901015533990073452
|
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
|
Cu56Zn12
|
Cu14Zn3
|
A14B3
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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"
] |
[
0.8235294117647058,
0.17647058823529413
] | 2 | 68 |
[
[
14.52878208111,
0,
0
],
[
-0.85463673031,
4.90949782697,
0
],
[
0,
0,
17.86569286656
]
] |
[
[
13.72041129591,
1.9947274097299998,
3.65188751939
],
[
4.81766974216,
4.21002108483,
3.72098745205
],
[
11.05240140554,
4.314099617189999,
3.59387913665
],
[
1.04717248999,
3.90187073419,
4.6246312643300005
],
[
7.20198255106,
3.60062085163,
4.15228258236
],
[
12.28009204554,
3.1391308817000003,
5.402749000440001
],
[
12.735840445020001,
0.7106106262199999,
5.6337188856300005
],
[
3.5923709822,
2.8543278203000004,
5.2835677565
],
[
4.0354191336800005,
0.5005908584600001,
5.35630842692
],
[
9.4029990307,
2.92920107403,
4.92580177034
],
[
9.637329189839999,
0.33329154991,
4.94598987289
],
[
-0.10204120091,
2.2656977843500004,
6.35950101644
],
[
-0.46115129665,
4.6873016964400005,
6.3873886443400005
],
[
5.84260092284,
2.22046902616,
5.899048233429999
],
[
5.49835011726,
4.733038464550001,
5.93412208499
],
[
10.631837984790002,
1.9300196461699999,
6.91010968494
],
[
10.14001029745,
4.30736848575,
6.95833887672
],
[
2.24088996659,
1.34020954551,
7.015357698470001
],
[
1.8500610014699999,
3.94847006081,
7.0569880530599995
],
[
8.29207129575,
1.2543717443400002,
6.9212700278699995
],
[
7.64272878259,
3.71016049063,
6.62498911734
],
[
12.87528916806,
0.96806052849,
8.0189895049
],
[
12.43814134013,
3.4319509746500003,
8.02912853622
],
[
4.75614762414,
0.77635028493,
7.8549922608300005
],
[
4.29420256199,
3.2790981982000003,
7.6823800152
],
[
9.39453749047,
0.41870071771,
8.80446809308
],
[
8.93148115662,
2.88566039047,
8.86940869452
],
[
0.84198940001,
0.37977974936,
8.7725904706
],
[
0.34272148404999997,
2.7703474303999998,
8.70068060807
],
[
6.85899118674,
0.10109926585,
8.733008031
],
[
6.53877030873,
2.5661909438,
8.62101830249
],
[
10.73411202358,
4.3911689554699995,
9.89063034443
],
[
11.12097745297,
1.95654199741,
9.665931206689999
],
[
2.7797720727699997,
1.91842008633,
9.3419320049
],
[
7.21125902387,
4.04816171584,
10.589461490629999
],
[
7.87130149597,
1.70160039412,
10.63744196922
],
[
13.21427995426,
3.76299881408,
10.47529155288
],
[
13.55147153866,
1.2915993462900002,
10.32543921002
],
[
4.60821090202,
3.4663210208,
10.34263746252
],
[
5.130519184560001,
1.0791506561,
10.42911027609
],
[
9.4733795717,
3.08863152059,
11.50745129138
],
[
10.02984093782,
0.55089971585,
11.36860053835
],
[
1.1866423801100001,
2.71402183052,
11.12207814113
],
[
1.56109860885,
0.26919763167,
11.10438246225
],
[
5.91063191796,
2.49883200347,
12.402850526
],
[
6.47452822093,
0.09344207466,
12.43193938569
],
[
11.87173144641,
2.07655934101,
12.33716907676
],
[
11.51754798854,
4.44302830147,
12.44114177372
],
[
3.32417878683,
1.8143891799,
12.09374765676
],
[
3.0589499826599997,
4.30420929906,
12.303979095319999
],
[
8.12677756803,
1.67063824785,
13.33533977655
],
[
7.78597170472,
4.07664202198,
13.38922057869
],
[
13.717310318690002,
3.69688873147,
12.93817127097
],
[
4.816759557719999,
0.65449140537,
14.14356768396
],
[
1.42819051353,
2.92951858023,
13.93593979624
],
[
6.202520659389999,
2.54718819773,
14.84183261077
],
[
13.45319807799,
4.57892095507,
3.42639990792
],
[
4.80770004748,
1.74848018455,
3.3872090593
],
[
11.08639044425,
1.8198608700799999,
3.52931954265
],
[
1.5776883078,
1.5002697127000002,
4.4673175257699995
],
[
7.688698388580001,
1.0935601458100002,
3.74693829213
],
[
2.4751619162600003,
4.34458021239,
9.488529909210001
],
[
14.178858498090001,
1.1839118267900002,
12.958057742629999
],
[
4.10563033804,
3.1853386173400002,
14.441769507
],
[
10.353639052350001,
0.66040760423,
13.89864869305
],
[
10.13470794391,
3.17969229875,
13.92803918363
],
[
2.08967234707,
0.5309074087900001,
13.68122044729
],
[
7.32319054291,
0.21418968252,
15.46762145566
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4515696276983370483698953699122360043538859023071095077412656358722537325205562127439702768287072345547793379144250001566858542180676704548242625501357592
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.04732117481711344, 0.4741435163729123, 0.3198196650638816], [0.04457420697279917, 0.4616628618335354, -0.5049618010688018], [-0.4575696637727451, 0.39325554635300924, 0.17338190489307695], [0.3147890423718325, -0.16982606763298091, -0.10034403055106636], [-0.5815447140328085, -0.500209886083907, -0.20329670353459364], [-0.28391676448544245, 0.22479782043356636, 0.2592747865619337], [-0.7145006316461007, -0.34749657451437327, -0.5554608608125088], [-1.0072625091772283, 0.6295276910991979, 0.1977647155021839], [-0.5134834691923467, -0.8029615322993277, 0.041189091038856686], [0.01937584207670562, -0.6461215983129794, 0.08478216460713478], [0.7484623484708359, 0.5201266885073402, 0.23998276248571915], [0.2788270063942739, 0.07505413434155313, -0.05355198900085659], [-0.3900966875983064, 0.18182592566647354, 0.23292096738913215], [0.38235766362658613, -0.10425468020587918, 0.2935527492167425], [0.20588991934119735, -0.06669084624347615, 0.6636056218387244], [0.401277906019641, -0.4334748168463068, 0.4086898855231875], [0.11384181395529795, 0.2517676761989341, 0.31937794934350233], [0.26708991522121645, 1.1030855099103967, -0.33596157214004574], [0.3616489610758141, -0.7600595715694544, -0.102112950316031], [-0.8938613825005857, 0.5816357311253663, -0.7123907834496909], [0.45739688556314395, -0.0011847648658367767, 0.6595283646246534], [-0.015028104689270743, -0.030217160508318797, 0.049234076423412404], [0.08086174475594574, 0.11615272250871395, -0.11627767817815766], [-0.634737776872053, 0.5785745743344259, -0.42670252809497417], [-0.20371579353704894, -0.2972808504655779, 0.18954798034975084], [0.26775583123738766, -0.3573089370013079, 0.3372985463810074], [0.5013684256857865, 0.33243761657338805, -0.5605027963635199], [-0.34518669440268107, -0.5418844016164053, -0.027013050317768034], [-0.019255000174157162, 0.22651583233320208, 0.2704570334249921], [0.24817275815333303, -0.1233538714588781, -0.3093326448061232], [-0.4987505272778113, -0.21934605085561432, -0.13178966469848413], [0.7590707248520046, 0.2716669951130624, -0.7259034792589177], [0.56629086638516, 0.24659872809503164, 0.10207695485569743], [0.34915699367747527, -0.21290800566452212, 0.27531693479088765], [-0.01568579317165149, -0.007704056953110498, 0.7037215339387785], [-1.2084282814600737, -1.3851161122743594, 0.25144474549765566], [-0.21793194348536643, -0.22504670333073, -0.05096597228631963], [0.0022142350313772395, -0.042489041377760925, 0.6684758076218582], [0.4645939207464128, 0.06855078310099856, 0.1402018037784424], [0.20968178397690931, -0.17164589526327445, -0.1447747699033931], [0.6028864224645896, -0.17089667546747403, 0.166908892683375], [-0.526864524460925, 0.49196692566751665, 0.3921247746776728], [-0.4787925871854254, 0.2610020544370838, 0.29761457980495637], [-0.13809915467409925, -0.08813488462677704, 0.3217839887563714], [-0.16230867285274314, 0.16664304049776837, -0.3664836656194762], [-0.09701805001624333, -0.3941616035116917, -0.6156195594471635], [0.09140790041282353, -0.35350678794835777, -0.36127357984662106], [-0.38526969636757297, 1.00215938134365, -0.684041787332685], [0.6418453376253499, 0.5264464629001936, -0.32655955790091395], [-0.09281686557445233, -0.28976705523137347, -0.5553328198178936], [0.19186608799523355, -0.16550969771812243, 0.03965619864950798], [-0.678432666170989, -0.28446595236596056, -0.25414286236008865], [0.9708345890987806, -0.3649507732301275, 0.0560490455062834], [-0.2580807657205826, 0.8182025244254283, 0.2159820179770101], [0.21221175061749828, 0.03343772576645063, -0.7363673595778902], [1.714656094290894, -0.1431668012682058, 0.39122488816933326], [0.4188544893005294, -0.2951925995453682, 0.26384878112860827], [0.5639048815859053, -0.03780808887180946, 0.0494130252833565], [0.38601685927992574, -0.2719117642433308, 0.010049932525136269], [0.07754810552180849, -0.33482977202298553, -0.11474478578880895], [-0.5367884728748937, 0.44726364925837847, 0.09204604850245177], [-0.3190539902005001, 0.2276059805604477, 0.05102202236026764], [0.18495290272773804, 0.5815565411126323, 0.05241196135000584], [-1.3614830356819148, -0.171239146561505, -0.46564447396729153], [0.719490630890059, 0.5822666801229277, 0.17498884508654045], [-0.1168669752859046, -0.45498364705820815, 0.4134459142749777], [-0.26626561917957736, -0.4915447503398899, 0.45025847155813264], [-0.35475274509676163, -0.11727783775456936, -0.7789186216799421]]
| null |
[]
| null | null | null | -209.029999 | null | 1.855282 | 0.701118 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:05:35 |
2671692347183467738764231845807852491645611363546326227385447353769937924603534811738990243641161596088757547302166348768468773262186639368457363381733107
|
PO_2671692347183467738764231
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
3667715327744402964348421815305689092408046389780806867789083161355643478248593898160162564411051694641302167709366180129361694566189602816901410955243697
|
CO_3667715327744402964348421
|
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
],
[
6.49136663307,
4.868528943629999,
0
],
[
0,
0,
18.2788848517
]
] |
[
[
6.51442816673,
4.85542122934,
4.01214063745
],
[
7.32169826377,
2.43291771635,
4.0080024733099995
],
[
8.91570109848,
4.3289324485,
4.59750035954
],
[
9.75799742115,
1.91428192219,
4.59126136271
],
[
4.0487385187700005,
1.34176003412,
5.2091125526
],
[
5.691801353150001,
3.2476121667,
5.82385218173
],
[
6.50712023236,
0.7946703926700001,
5.83337207596
],
[
8.10813995409,
2.72122922126,
6.40546003889
],
[
0.8173191682700001,
0.27890802962,
6.39861778028
],
[
10.568580166210001,
2.15270261954,
7.0325506592
],
[
9.74041816121,
4.6007812569399995,
7.01540003263
],
[
4.87847747123,
1.5998184899399999,
7.63959076298
],
[
12.18534819546,
4.05318889734,
7.6105706963
],
[
7.297382580620001,
1.0796110400899999,
8.2228284853
],
[
6.47884101348,
3.5182597433500002,
8.23321093804
],
[
1.62802891581,
0.52119171907,
8.83363103755
],
[
8.90190016232,
2.9689793091200003,
8.854708157460001
],
[
10.54203135612,
4.85824174275,
9.444449465109999
],
[
3.2333984724800002,
2.4111897087300003,
9.457451344
],
[
12.9846806375,
4.311167976609999,
10.051568945440001
],
[
5.69144151279,
1.88221908776,
10.06058082975
],
[
7.302938939120001,
3.78829876645,
10.66955242958
],
[
8.13744048458,
1.35346013759,
10.657227897250001
],
[
9.719229914129999,
3.23692808307,
11.24110063197
],
[
2.45181991879,
0.79748032254,
11.23259146581
],
[
4.03675795149,
2.7134079852,
11.8714509826
],
[
4.85889263046,
0.29319051685,
11.85995196639
],
[
6.472459138860001,
2.17141961003,
12.44459200776
],
[
13.80578871309,
4.59886034443,
12.46570087829
],
[
8.92847013949,
1.6451107493700001,
13.049568321239999
],
[
8.12684106927,
4.057639275910001,
13.05720963712
],
[
3.24162188306,
1.10128083824,
13.695450016819999
],
[
10.570569871730001,
3.52438232124,
13.655179647119999
],
[
5.694907622140001,
0.54958735689,
14.28705931928
],
[
4.84844138471,
2.9696301968300003,
14.30349026513
],
[
11.37038915661,
3.78818234751,
5.21297025293
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12254116122983177308747321030036405006160543460099924268902010007085803715192760570094968501276594205040984774776394765516685738577182278325328087178290089
| 1 |
VASP
|
DFT-PBE
| null |
[[0.01123983959959213, 0.10339387448304463, 0.3415038445896937], [0.03336419218319773, -0.048125930465999965, 0.3992786153085414], [0.02638004443675889, 0.04682392324364809, -0.020385771849493566], [-0.13096074066908792, -0.1424371218651579, 0.03310399642707212], [0.11386598233580764, 0.058730193080273406, -0.0105770089085923], [-0.06116811418658077, -0.18274483834670371, -0.3395539190813373], [-0.10964114373436885, 0.16512197518824356, -0.4271108194593294], [0.05688773973205589, -0.11113495533821253, 0.10494116505652677], [-4.2114688590291663E-4, 0.04554197063491064, 0.10236697542181371], [-0.1801500798775143, -0.010817150051103487, 0.0917457435190973], [-0.09429319366899112, -0.06576576291290308, 0.14772485498816118], [9.708489872829141E-4, 0.1322797171798828, 0.0294268030435657], [-0.022743988722205136, -0.06934319744919928, 0.38062473932195506], [0.11402590502386113, 0.011153964715653438, 0.10217208571515046], [0.0870941016022746, -0.018066121541425118, 0.02261594772758996], [-0.10022987351972272, 0.07084883613286685, -0.03217891309649905], [0.12190274018657281, -0.03425122316998959, -0.2059387703230786], [0.10104388514412359, -0.0740400908018699, -0.10151388301190781], [0.07351815662703295, 0.12616871645696426, -0.15459998791187546], [-0.03310193954362449, 0.057642101736475396, -0.02347212546266732], [-0.056725760160554764, 0.022320784952854583, -0.1284117478566084], [-0.09241577330216384, -0.03239488585850055, -0.14905771546222754], [-0.20138483037001853, -0.10430610229206999, -0.09593715776451203], [0.15165195971055503, 0.05005888668591335, 0.13628806879845815], [-0.11041298924809326, 0.05231785893227662, 0.24615187016603332], [0.10910378293367466, 0.024179179147791264, -0.013002074493351952], [0.07604400950072665, -0.11119769028336533, 0.0805449847050102], [0.19518281255454223, 0.00294391443442515, 0.4526156599891203], [9.158273550587236E-4, 0.07824898855658953, 0.34620588015098336], [0.029248882625345418, -0.11092001101793486, 0.07978599471283351], [-0.00869701743745547, 0.08794308024528524, 0.0725560493944025], [0.02052821102824217, -0.10815401700172998, -0.10025815566712767], [-0.12115969104111528, 0.07981016309334321, 0.051713135198672426], [-0.110582682132523, -0.029678771265900777, -0.46090490028308245], [0.022879228808887025, 0.018208046499311816, -0.4769789302054747], [0.08824184256605398, 0.01964220848317413, -0.48148247651406784]]
| null |
[]
| null | null | null | -124.668085 | null | 0.492916 | 0.233857 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:02:01 |
3122424508861013001905947102256996379494113749297334872274443919049097939153648606397672858461040893183494342077597749655876150763930717895795825108512760
|
PO_3122424508861013001905947
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3670895194875835390394986155848773524215066851954024704397756282917861214056254648321558878722117962394182819005626526638572352545009984634176389909336521
|
CO_3670895194875835390394986
|
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 |
[
[
7.539496933430001,
0,
0
],
[
0,
7.539496933430001,
0
],
[
0,
0,
7.539496933430001
]
] |
[
[
7.50196240882,
7.49921068842,
0.01107038284
],
[
1.70804047821,
2.01719097338,
7.4163098195999995
],
[
1.9127578924300002,
0.07809064989,
2.08666132994
],
[
0.060648975970000005,
1.8986024076799999,
2.0054220769
],
[
0.057352203260000005,
7.34048933904,
3.7714973967000005
],
[
1.9254581404300002,
1.91837775217,
3.7593686598600002
],
[
1.7284825857200001,
7.41617223358,
5.45762994711
],
[
7.48752116849,
1.59137811679,
5.4241224594699995
],
[
0.057881380260000004,
3.91132183541,
0.16668017146
],
[
1.7861311281,
5.89867251776,
7.39542849518
],
[
2.10791837003,
3.53671214534,
1.85551152457
],
[
0.12876993118,
5.6209710117,
1.89570251772
],
[
0.03217925337,
3.77458779038,
3.71200202659
],
[
2.01364019571,
5.753180593380001,
3.9389289995000003
],
[
1.7241486260899999,
3.71610844011,
5.59687229112
],
[
0.03969885854,
5.72911891519,
5.67313198859
],
[
3.75600838591,
0.06976140391,
0.22621258396000002
],
[
5.820190276890001,
1.9506522574,
7.34729984703
],
[
5.682509005030001,
7.412960129190001,
1.80367863742
],
[
3.96456233338,
1.97099911305,
1.77371134391
],
[
3.72370742183,
7.36805946074,
3.47912181243
],
[
5.56616944158,
1.8595491450800001,
3.9985407885499997
],
[
5.53396902113,
0.02656997717,
5.57553058271
],
[
3.5154498134799996,
1.55036160752,
5.59406236125
],
[
3.6809922543900004,
3.74795960374,
7.45027239946
],
[
5.6580610276300005,
5.72677995285,
0.00097897745
],
[
5.64793787162,
3.9367911244200005,
2.01604795106
],
[
3.86209779087,
5.5540301212,
1.7323984955199998
],
[
3.7978504113,
3.79278089564,
3.85374208604
],
[
5.63171859657,
5.80913047759,
3.98346982759
],
[
5.69127217615,
3.9531321101800003,
5.653578898439999
],
[
3.7478590601099997,
5.74173978664,
5.97696954668
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4084237976303057210248893214838678778992784537256705332579761125638262764975414200770240977521889105053181143851949775714264205011350700423128433002838690
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.034520160680767645, 0.5341304652396895, 0.08520485415562343], [0.12639908740309921, -0.7054817119490906, 0.18901164799078043], [-0.6474534303453221, -0.12740387496726804, -1.2397664434473528], [-0.44036589061674025, -0.09895871954908535, -0.32000992678278767], [-0.690351791529162, 0.4372954778502856, -0.8302183233056403], [-0.048217976000281555, -0.041441059261191765, 0.00672498043203705], [0.8341654826416485, 1.194831253429494, 1.1503763456966574], [0.35918070093865423, 0.9541985157743226, 0.6290597501148614], [-0.1960467036025482, -0.27684159964644584, -0.40043766913128276], [0.3554078624748328, -0.7142306656935988, 0.9087784154836843], [-0.6021274324724128, 0.779238467056049, 0.18227072671202424], [-0.02963917625953384, 0.2481599026317853, 0.19898393316576854], [-0.0812438108563436, 0.1286359481524004, 0.17856987916887002], [-0.13988915749440214, -1.6373260184145346, -0.9869564415613304], [0.29877877583631685, 0.1976217621025734, 0.11432209624032033], [-0.6522953339810508, -0.6723566324666802, 0.021914036251085102], [-0.13848790564570196, 0.05597294081872098, -0.5606688897019163], [-0.28409468490366274, 0.0011431129760222025, 0.34107087062396685], [0.3023968338207038, 0.48501568805624, 0.5193065062325964], [0.1777949483299742, -0.17651505260468436, 0.38827685996801287], [1.0084956108040843, 0.7516073232622672, 0.9253352987954085], [-0.23260575000078235, 0.3623498441105952, -0.9238702835598316], [0.061791864092075564, -0.10567290134302232, 0.7913056880224516], [0.5232176701082712, 0.6641614945904473, 0.328203007775573], [0.28238490053781756, -0.24397465903671348, -0.14118190874123965], [0.32493256309383606, -0.38348894952278445, -0.111194090737332], [0.3274866981149347, -0.479725898049789, -0.15833374559019178], [-0.7127234843473454, 0.09741605696336038, 0.30214692248181635], [-0.05430377990096656, 0.03590084369499149, 0.05815992214441708], [-0.09941997566221711, -0.8006213131567829, -0.8391863351373213], [0.06142882416356829, -0.46415580457206695, 0.14952000001708313], [0.03992719304373366, 5.152493036321399E-4, -0.956720254881121]]
| null |
[]
| null | null | null | -115.019315 | null | 1.916896 | 0.799604 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:26:41 |
4296336714308235226369393884580872358481411873060896947742505903991718789804526792139625596168235072422904422005029673562564300101962853697136707802208482
|
PO_4296336714308235226369393
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3684081261543342114945691742094881280807193474246980646162833069655589279671892326906674506675186143837806883135209032751034757904790068344247612886766700
|
CO_3684081261543342114945691
|
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 |
[
[
7.56033063192,
0,
0
],
[
0,
7.56033063192,
0
],
[
0,
0,
7.56033063192
]
] |
[
[
0.10722184374,
0.04847790497,
7.537131512239999
],
[
1.89699900137,
1.9836676104300002,
0.07019003728
],
[
1.94095244299,
0.0011006881599999999,
1.87395863479
],
[
0.0328618917,
1.9950502076999999,
1.83817039428
],
[
7.29376830171,
7.52321944891,
4.05575011402
],
[
1.6546094765200001,
1.83540809034,
3.68426256825
],
[
2.09690090489,
7.3662496754,
5.46122835071
],
[
0.11772071542,
1.79974156054,
5.7319605956799995
],
[
0.20737917453000002,
3.77693204449,
7.539967900960001
],
[
1.94810162426,
5.66485036854,
7.46378228827
],
[
1.85189195389,
3.7316715356800003,
1.86768788734
],
[
7.55911881659,
5.86355104027,
1.8633274688600001
],
[
7.44142985179,
3.73797932552,
3.76490914305
],
[
1.75841812861,
5.35546174372,
3.77814915159
],
[
1.8374295464800001,
3.64088063779,
5.762441190880001
],
[
7.54520146149,
5.92408888907,
5.71280968005
],
[
3.79244222236,
0.02542166308,
0.01443065679
],
[
5.5268886328699995,
1.8069119088899999,
7.49408825506
],
[
5.7379402957800005,
0.30326075516,
1.7584022533
],
[
3.6624075581500004,
1.98587957029,
1.8741703055899999
],
[
3.9873116526100003,
0.037031806460000004,
3.56029227246
],
[
5.95023023287,
1.92396056952,
4.01623117566
],
[
5.62225162004,
7.49534240455,
5.76121879201
],
[
3.55385748014,
1.7816807495300002,
5.53939837715
],
[
3.93255241665,
3.98429005194,
0.03787848966
],
[
5.889740010000001,
5.69488116329,
0.00973156503
],
[
5.83646776141,
3.93138822725,
1.9480592901
],
[
3.6167977925200003,
5.4799506329700005,
2.04732231176
],
[
3.65960821182,
3.63926135617,
3.86507176561
],
[
5.51080165207,
5.728240481369999,
3.6264711480800003
],
[
5.687901318660001,
3.79219880094,
5.5686301146299995
],
[
3.7081019921,
5.54694973294,
5.838161127809999
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3115208026400115934914234095903417536029106824376056387380701798899172349181540308417796922654232281886258323429622810360991049115666616372614174274979420
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.015665738558037066, 0.1382739897671481, 0.23382291078091935], [0.34714793276999945, -0.6117094240132126, -0.217194036548528], [-0.06659777226747075, -0.09387513210825967, 0.08557200785102596], [-0.33198767331921825, -0.32617389225448273, -0.15097267395197414], [0.9447332523691762, 0.0092981416250263, -1.5262692246473322], [0.5472405261140423, -0.05587421041323458, 0.32709280493471293], [-0.5065168049552127, 0.28178171946679914, 0.04993907322508871], [-0.033567823644513425, 0.18606002024342666, 0.3275417197471589], [-1.0853505466040405, 0.3095496460098486, 0.06236779145741289], [-0.3867316262779783, 0.1752690954562805, 0.6075596616576124], [-0.04028714764706949, 0.2810468978551321, 0.13348505088019588], [0.19523269197814733, -0.25214408586985104, 0.2708339573167709], [0.6420325140190846, 0.5845487923080769, 0.21992197822095164], [0.12720898526060478, 0.7483872722249973, 0.258437634998747], [0.29169384080094396, 0.46103859770717864, -0.5515887777223392], [0.33040592994798823, -1.4073139984412177, 0.15637199300201154], [-0.28299270959659323, -0.2498090089359253, 0.05792595165224879], [0.29256493094101665, 0.9005015164904079, -0.37104274778115537], [-0.004938062936905628, -0.756028594232955, 0.5671686413964375], [0.5020574816407437, -0.11340009823491869, 0.014926803179474805], [-0.5374235356393505, 0.33277957344655706, 0.36400666372766377], [-1.3629413660462868, -0.25206386741539333, -0.7127445674026838], [-0.6605254388758935, 0.17384676055224207, 0.08433376401555072], [0.6270023524463662, 0.07297513939685778, 0.27161968679376686], [-0.045405187885643024, -0.8873914556160551, 0.3122760450196865], [-0.5452006119548519, -0.08408693800183474, 0.07277510748157544], [-0.5541598820318807, -0.4543588687109895, -0.5171195249069004], [0.2143827910964752, 0.4546797425288204, -0.3809265869678953], [0.31544775929593705, 0.16538165672350727, -0.11620003082800952], [0.513514836664923, -0.28906977174262577, 0.5491904516223987], [-0.12634098044570355, 0.28980459335429276, 0.5836818159348994], [0.6959645122368914, 0.26807464817177085, -1.0667912872560452]]
| null |
[]
| null | null | null | -114.920326 | null | 1.795022 | 0.757738 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:43:29 |
1623943868037364996166160382303725283361827978298306872038864589110764173935811395097186670180116731893451842786716491154783895333804507420931419682414225
|
PO_1623943868037364996166160
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
3689339887218510976605778696606344075499318593449655839578801932852068030331934961236022626658188988412781489197818239130470612027137257873764644753141208
|
CO_3689339887218510976605778
|
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 |
[
[
7.5267490595,
0,
0
],
[
0,
7.5267490595,
0
],
[
0,
0,
7.5267490595
]
] |
[
[
0.02088132442,
0.02288161348,
0.0196324667
],
[
1.87007976738,
1.84582758547,
7.44331901368
],
[
1.96537925331,
0.16608749322,
1.80360984441
],
[
7.475979818120001,
1.9013117939200002,
1.92704037966
],
[
0.12561074449,
7.4922678861800005,
3.7548177376600003
],
[
1.7949578004600002,
2.13209117539,
3.6176021415600004
],
[
1.95762151849,
0.11756196232,
5.53192110614
],
[
7.48031906952,
1.82553893929,
5.67258164451
],
[
0.06297735477000001,
3.9004525398300003,
0.22881084303
],
[
1.8269518418800001,
5.850607370850001,
7.38816818674
],
[
1.91549902929,
3.77231232928,
1.87499052994
],
[
0.27635210471,
5.6813077732399995,
1.99993980318
],
[
7.25505900416,
3.6145117478800004,
3.6745997962300003
],
[
1.9207220062800001,
5.54651051603,
3.7994591093800003
],
[
1.74741124701,
3.55314838296,
5.559332474740001
],
[
0.03133257017,
5.47191243434,
5.49367748435
],
[
3.94498807615,
0.09143120206,
0.11482082546000001
],
[
5.60434956213,
1.8842299603600001,
0.10786214791000001
],
[
5.54933102944,
7.43338106962,
1.88146236465
],
[
3.82702923108,
1.8502673805,
2.0099994579500002
],
[
3.84821218639,
0.13080197086,
3.81732941667
],
[
5.70847042865,
1.83928166598,
3.82174804462
],
[
5.65277984117,
0.00228075287,
5.69010798675
],
[
3.8943775878699998,
1.8625389951300002,
5.73585004663
],
[
3.50533194924,
3.8210812815999997,
7.3281277643200005
],
[
5.64717056497,
5.60808025998,
7.33949977805
],
[
5.49559839686,
3.7647821405700004,
1.80712887146
],
[
3.65273949436,
5.6684911063,
2.02031840945
],
[
3.7779586478700002,
3.61672899951,
3.63566824434
],
[
5.66999926075,
5.6587224988800005,
4.04312924257
],
[
5.65793931692,
3.5827187937200002,
5.608260180159999
],
[
3.7378417395000003,
5.66534250315,
5.677169609100001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10378336230591204680310262438709547657777450981959512618350099945357097753638197443833028593007166383126644561924586995844817344746768996691690582943775420
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.28784592609128395, -0.04302691639931703, 0.02131908271385717], [-6.96769267885778E-4, 0.0863340831683741, 0.26989499002292633], [-0.19647402113879403, -0.3568065432192235, 0.3354746049838186], [-0.0440877540374339, -0.3110779104114401, -0.5116518144822292], [-0.25289999053685625, 0.15485195613421054, 0.010639229632883206], [0.05797583107585389, -1.2190659684303713, 0.36848295633057576], [-0.11325611639358436, -0.1409376538318332, 0.15110380027176076], [0.0764677274909391, -0.08986472360623665, 0.04686506091260076], [-0.2199307199756041, -0.293011788870015, -0.6576617428959262], [0.25314475966712463, -0.37922091636894534, 0.24214866075607702], [0.1299261282949284, 0.10954704131663963, -0.34727083155599553], [-0.7440575325677292, 0.18159966848723388, -0.3357887939304446], [0.8275556876826788, 0.9386793301619295, 0.07916275902820064], [0.1641917496490514, 0.12120082871006795, 0.35757273230346687], [0.21025565445879899, 0.6717565367208332, 0.2375756946311263], [0.25030060407990967, 0.29351006888520415, 0.6282735064170035], [-0.858993608517168, -0.5125115917633399, -0.5212317491395813], [0.44463495221230315, 0.253557679019237, -0.16603574565985466], [0.7857752426526277, -0.11870582908808877, 0.4219207883000887], [-0.12922473103928542, 0.005625062008415147, -0.7016173421718496], [-0.3116317262797154, -0.5234305575451013, -0.0037862082062309834], [-0.382044503121684, -0.5936438166926494, -0.2944526357250821], [0.20504608290680576, 0.0823920660409849, 0.04266696179598121], [-0.5222555628756408, -0.024040853735937926, -0.26475792361246214], [0.5538076407414735, -0.018817912441535085, 0.5887674602591728], [0.06616685518519158, -0.13383677794974116, 0.46928052968184525], [0.23436078580247546, 0.37037991709015555, -0.08777081625654597], [0.310113746295362, 0.05478714751116038, -0.4354689653487873], [0.17402365252873853, 0.7156787116407326, 0.854080228181634], [-0.425794928273706, -0.0582787071635179, -1.0191204422528342], [-0.10220191052514115, 0.6660857090557082, 0.5104068857755492], [-0.15235181430361228, 0.11029471844985433, -0.2890209207607445]]
| null |
[]
| null | null | null | -115.933132 | null | 1.274858 | 0.639032 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:09:14 |
2169653178478975543383511869661564279769027991926679529361486668292712309995871511865200141445415650694014686242431901127739351995129855423356000989060195
|
PO_2169653178478975543383511
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3714235103104187915577316936480777005582120351523727618015193615288130070646176772915920289697757537230566539359738766940902496705765258483891135174240885
|
CO_3714235103104187915577316
|
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 |
[
[
10.32459252682,
0,
0
],
[
0,
7.30058939324,
0
],
[
0,
0,
22.2410447215
]
] |
[
[
10.137808921129999,
0.11705924416999999,
4.05900984434
],
[
10.29898036002,
7.297149742739999,
6.60297006237
],
[
1.36928782166,
5.4723781101,
5.35958932432
],
[
9.156878808,
5.37524767175,
5.3184087701800005
],
[
0.10360756483,
3.57762811098,
4.11267897568
],
[
10.30654229935,
3.5750086848300002,
6.650558949980001
],
[
1.28247104304,
1.6629387225,
5.48037926634
],
[
8.85854998248,
1.74425206032,
5.32774874423
],
[
7.73571047326,
7.2021307206200005,
6.716478528870001
],
[
2.59006741004,
0.14050178527,
4.21032800749
],
[
8.88447965548,
5.44616797329,
7.96998242293
],
[
6.53807179509,
5.504128730100001,
7.98938205175
],
[
7.87178833881,
3.52844110883,
6.62929132635
],
[
2.50320829726,
3.52863161255,
4.07251973315
],
[
9.075861809300001,
1.7751877477400002,
7.88482196832
],
[
6.386690130700001,
1.83695857895,
7.950058908880001
],
[
2.6238712368,
0.0014287779,
6.687648965909999
],
[
7.69909142486,
7.084240668560001,
4.18618166098
],
[
3.86989785985,
5.52533814426,
8.04441116798
],
[
1.19333117739,
5.44585046709,
7.93489798783
],
[
2.5295613118599998,
3.65489853652,
6.67395915692
],
[
7.8117902505500005,
3.6411875604499997,
4.26784954739
],
[
3.73492068246,
2.01302105862,
8.032150136890001
],
[
1.3107185113000002,
1.8932788870600001,
8.00737936152
],
[
5.0863911145300005,
7.186361246020001,
4.22871161647
],
[
5.17075251187,
7.25582101904,
6.83214074576
],
[
6.51505788736,
5.31963116905,
5.311878726000001
],
[
3.7762017802299996,
5.47169018,
5.4174707045799995
],
[
5.11570222856,
3.72761803986,
4.00111258877
],
[
5.11612027839,
3.6897924679,
6.650241443780001
],
[
6.36360742996,
1.71391963468,
5.39760010823
],
[
3.85313882426,
1.82272900942,
5.31031765385
],
[
5.174049284580001,
0.15193200847,
9.25750181455
],
[
5.13236072052,
0.10112043293,
11.64579932626
],
[
6.52511754213,
5.47691844876,
10.51798026147
],
[
3.9126818203000004,
5.56742888284,
10.589360947
],
[
5.05367210062,
3.7516479674300003,
9.17681819736
],
[
5.158300977060001,
3.73638121098,
11.71668258541
],
[
6.4794707341099995,
1.76629228237,
10.447102294090001
],
[
3.72400905272,
1.8636185162099999,
10.4450014614
],
[
2.55630062567,
0.01470053706,
11.720778415389999
],
[
7.72059188637,
0.02517824166,
9.32241066537
],
[
3.79534740409,
5.61290106245,
12.9931474695
],
[
1.29685936567,
5.69527804604,
13.02193999007
],
[
2.54302886651,
3.81529208522,
11.77355852937
],
[
7.6278483253500005,
3.62730195597,
9.203118294260001
],
[
3.86254759132,
1.91209112941,
12.93946775462
],
[
1.2919380195699999,
1.80129204915,
13.003148914799999
],
[
7.83607947485,
7.26074765691,
11.75596868589
],
[
2.52529085347,
7.24772990271,
9.12011159004
],
[
9.1589425983,
5.43636232348,
13.07831850765
],
[
6.53271123208,
5.51256910325,
13.041937588900002
],
[
7.700541369840001,
3.67284822036,
11.77016121303
],
[
2.4698807298,
3.79942735876,
9.295988857760001
],
[
9.05976953673,
1.88457921718,
13.00984829562
],
[
6.45655737001,
1.8396097557200002,
12.90367951411
],
[
10.13618963951,
0.00630778984,
9.26357147474
],
[
10.216878548470001,
0.11719153841999999,
11.703881793779999
],
[
1.14618150669,
5.54364237669,
10.52788116314
],
[
9.05299077936,
5.30714259185,
10.5027875898
],
[
10.27226750506,
3.66395804676,
9.141749637570001
],
[
0.17823739714,
3.61824244573,
11.75547125951
],
[
1.19308775597,
1.7741717279,
10.44819769048
],
[
8.96556015542,
1.90105249719,
10.45740007851
],
[
0.0841920607,
0.11685815691,
14.39787956662
],
[
0.08767933713,
7.15719830155,
16.95552959364
],
[
1.3485176244100001,
5.49838186788,
15.65075903182
],
[
8.91020824122,
5.41140104439,
15.67504825612
],
[
10.305827910400001,
3.7967920573000002,
14.30361197584
],
[
0.05391255276,
3.69186154997,
16.941231231099998
],
[
1.31611082493,
1.86090912997,
15.523211499510001
],
[
9.06173807517,
1.85640054193,
15.413237935369999
],
[
7.78044180507,
0.06243230246,
16.93412967576
],
[
2.55712085002,
7.226139481110001,
14.287022276890001
],
[
9.01323900312,
5.26261763907,
18.105341254549998
],
[
6.5882007323,
5.2890711973,
18.04645972976
],
[
7.726539835850001,
3.55564080663,
16.80986833262
],
[
2.64141874612,
3.7149283754,
14.333801523690001
],
[
9.04128009235,
1.92292867437,
18.02496985179
],
[
6.42302871529,
1.9702794323300001,
18.08424825933
],
[
2.6765719742300003,
0.14684132573,
16.80927036261
],
[
7.9078094172,
7.25477854035,
14.286620102370001
],
[
3.9841418823800003,
5.41207839095,
18.159618939439998
],
[
1.43418079717,
5.41444910391,
17.97329042597
],
[
2.6340578940499997,
3.65963996244,
16.95452944911
],
[
7.831078752200001,
3.7001907959500002,
14.24722816649
],
[
3.9316898581400004,
1.8533418988700001,
18.09335010373
],
[
1.32979005038,
1.9016398836600001,
18.208012176089998
],
[
5.29788199435,
0.031951707260000003,
14.29531977225
],
[
5.26585091054,
7.25078854577,
16.99470985872
],
[
6.4871279253,
5.320382600389999,
15.58218827616
],
[
3.90698787578,
5.42285243467,
15.56368824824
],
[
5.262808142790001,
3.53898760644,
14.175360638119999
],
[
5.0936990489000005,
3.5054324928700002,
16.93353170575
],
[
6.42789185192,
1.8195221968000002,
15.45103175671
],
[
3.86870191983,
1.76553026749,
15.48702108448
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8322663461120470997079044656176154224040496954138102702890331480628326104927668066764118597098620971618211910765624122675114173728315379468286268023320947
| 1 |
VASP
|
DFT-PBE
| null |
[[0.5761906464186191, -0.30802600959601417, 0.3338836056370742], [-0.0361610394511171, -0.4351876865373234, 0.3685518619260715], [-0.5783025514984764, 0.10642777756830374, -0.37197194487862373], [-0.0850120213324078, 0.4299266928991394, 0.052276207042462046], [-0.4093686570609065, -0.23954876007826856, 0.4240717741654512], [0.28927083209963195, 0.16305069355647683, -0.2679286094469889], [-0.31313993606769247, 1.0262434296319882, -0.5224324548521372], [0.6341474513225823, -0.1984419443773172, -0.16835385330533736], [-0.06347593741482532, 0.41505182602671736, -0.31909769897376233], [-0.22456693526656957, -0.6621616896584859, -0.35744366286712786], [1.0617411241712436, -0.03743682140951165, -0.19019178486886004], [-1.0651894892712008, -0.33285773501756716, -0.17703081612917843], [-0.9429756454631735, 0.4337586667620802, 0.6369756660630781], [0.42384757386965916, 0.07687190508839906, 0.5139519243975451], [-0.3532008265355223, -0.009450865221013072, 0.240628623888276], [0.2095959090929706, 0.21043306065615738, -0.3030010433334461], [-0.08636082265319334, -0.027600804762929247, 0.1263929167527563], [-0.15519596989082718, 0.3591519045703873, 0.06911796871168345], [-0.07999014039501112, -0.165203736305287, -0.4671166882949351], [-0.03345778038006505, 0.3900807467515872, -0.19883480911581514], [0.06593802690164237, 0.12824873984338342, -0.15952879487326674], [-0.1945199818635424, -0.30049781617767635, -0.8234707171556791], [0.5830498384956141, -0.7195405103136642, -0.6165076188756792], [-0.36162993490392353, -0.46561670604074845, -0.2902540223876007], [0.2704796591429161, -0.019909089110504548, 0.24121072190395623], [-0.13502668502419704, 0.12389277492215803, -0.7562543371913327], [-0.545548739478364, 0.455556489098374, 0.4466656103959791], [0.5536117225930864, -0.23532392147682976, -0.31180964669793565], [-0.01817307948070205, -0.18925795978363452, 0.7331282823687297], [0.21275168252250198, -0.12452372391971954, -0.13280267979644353], [0.059004787020532454, 0.30211658345096376, -0.3070937271733744], [0.3451568695926904, 0.40287661867931396, 0.28129783763574334], [-0.5122776212711717, -0.7550757429758388, -0.3483018443841217], [0.20833966752732858, -0.27034081951020084, 0.9409002500645115], [-0.46682255396192346, 0.1969239643929638, -0.15612208166312408], [-0.2165018952683994, -0.1106150780468232, -0.8616773271954675], [0.43664653112255736, -0.31152065457354317, 0.4227677100596517], [-0.09207484487071863, -0.25575288787872363, -0.06353198748877333], [-0.28404994768867675, 0.9345151696221958, 0.25546595263777877], [0.22769082700266263, 0.24608759255829477, 0.22790679976466408], [-0.07536678062559339, 0.4773537972138059, -0.22191098451481306], [-0.06297097252843135, -0.19953312104628665, -0.6771023768012322], [0.9244672939805073, -0.49652292250402447, 0.49507693344033815], [-0.43403480336492495, -0.9856431214800165, 0.03360896131346609], [0.4664584855916924, -0.481268560635514, 0.18822077630516543], [0.23710878208851355, -0.14411708142101237, -0.08211490099641632], [-0.13778290884402564, -0.3643095398153278, 0.1616170457934764], [0.3038387091174947, 0.2754100087668931, 0.13123070662158978], [-0.541038508298566, 0.09223271067532447, 0.2832570191196141], [-0.13421987249186287, 0.27952891787077877, 0.645451568529913], [-0.3908217390135971, 0.6138398410440988, -0.5576858944819861], [-0.3597715407089868, 0.07430697142920034, -0.05010979455124228], [0.26824074151016725, -0.148325979175732, -0.05831213151954194], [0.16490908775141352, -0.18551803145497528, -0.034215741930517914], [-0.05507613963555286, 0.02313993878587454, -0.2917529762000634], [0.29811903047048843, -0.33125696547444655, 0.2888178035202907], [0.7324464255058393, -0.2550149809418852, -0.5445506367853998], [0.4849318700557489, -0.5130535805517913, 0.5331848130746402], [0.5194427747610022, 0.18213085863758516, -0.34020800801768475], [-0.30957998504070117, 0.5539125417973028, 0.08374703801211332], [-0.09817299007208943, -0.1959711131358477, 0.30194791900825785], [-1.0064541539823082, 0.1663530199316521, 0.0954219084608799], [0.3636719059465615, 0.2573017211147915, 0.003455049971162023], [0.18330173954015042, 0.18702264169691904, 0.07004716580915178], [-0.3764235548801641, -0.7898046773265412, -0.2888867091157864], [-0.48049671512178965, 0.821682256997962, 0.18110498801807806], [-0.12720692837715716, -0.1276671560485651, -0.8408354414414614], [0.8523874131042318, 0.5198757487267289, -0.17635512991663088], [0.8499983429798057, -0.6834997985442336, 0.31166875018177276], [0.08975570878351209, -0.5309196701779341, -0.3796065820153766], [0.02858090972572651, 0.354716749636428, 0.5216667799887558], [-0.022192229737377504, 0.10143983520779301, 1.0745174557062178], [0.043664036047221445, -0.17245065091216097, 0.009422068852746206], [0.6222566081118142, 0.9040033605600036, 0.4069009111446085], [0.2590248752230463, 0.5042398349786826, 0.12441676598044261], [-0.5469607899651643, 0.3197029369282284, -0.009839101971753856], [0.16056597835173583, -0.1930487959776227, -0.03216914290012279], [-0.2639197436075516, -0.17611807409929114, -0.22296873682775847], [0.24155370721884906, -0.32328397101055795, -0.10328280277687243], [0.4383444884085786, -0.7274913932804907, 0.1133018820502942], [-0.24576260497356872, -0.7160453511152733, 0.6297647469165376], [-0.5495205814157438, 0.1525950407712949, 0.14102815670352906], [0.0064827824060782295, 0.16038908637523935, -0.4683528752469626], [-0.04898313664280114, 0.4216467085806916, 0.9813185240313675], [-0.015142775941476302, -0.5055644679189585, -0.2775399115769174], [-0.4790116452725984, -0.3964848533657935, 0.07201971703543211], [-0.3867059152348829, -0.477437615214297, 0.1509881005778314], [-0.08646315260471309, -0.20114108968147396, -0.6329364611927882], [-0.44429865176861516, -0.43788477495803263, -0.09643903732573456], [-0.11563387365904845, 0.060273884107722185, -0.18371363045053898], [-0.6329194919043452, 0.6205905325192314, -0.12994206914164755], [0.3648669552296364, 0.31993690742039665, 0.19886566236752964], [-0.45930875872771904, 0.804076363127945, 0.5110995412765397], [0.3357795379549302, 1.0547081254429234, -0.7238743637378275], [0.5029188015844401, -0.10263694137431559, 0.5428274826771451], [0.23868281214681492, 0.3322818076522298, -0.005723792413901545]]
| null |
[]
| null | null | null | -339.671763 | null | 1.322555 | 0.669756 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:26:41 |
6255131385665192173737717344550922075469623897550646400990649425397416651853735557655257259413967096932499490349715554916311653080553715865838681489483835
|
PO_6255131385665192173737717
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3718463492986152374371579926679258713206214436268217405389367655926835108627640083650722396732035471213650092739947731394410389753649243826217735639621689
|
CO_3718463492986152374371579
|
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 |
[
[
7.25757259491,
0,
0
],
[
0,
7.25757259491,
0
],
[
0,
0,
27.95564301981
]
] |
[
[
0.05807188398,
0.05525137057,
3.8138685990899996
],
[
1.67117800839,
0.04314909258,
5.65863783056
],
[
0.057600916450000005,
1.9701524298500002,
5.7025595215600005
],
[
1.8783825545100001,
1.89444836823,
3.71045153798
],
[
0.17086066976,
3.60744194316,
3.90908870847
],
[
1.90882081555,
3.8385917485300003,
5.58315073151
],
[
7.21359798621,
5.53278895642,
5.69678090872
],
[
1.9179914529600002,
5.614351007430001,
3.85864755683
],
[
3.81789034429,
0.2062202769,
3.85977999561
],
[
5.52202020447,
0.16200224678000003,
5.60808025998
],
[
3.48722880407,
1.87629230536,
5.833970045969999
],
[
5.6207117149700005,
1.8917389819900001,
3.72597759116
],
[
3.59074111704,
3.57261151302,
3.7893888710700003
],
[
5.44192926552,
3.7786783285900003,
5.5487383512
],
[
3.72016193593,
5.70161229473,
5.4100410595
],
[
5.4970377583,
5.576282014049999,
3.63358857873
],
[
0.18712227897,
7.21719109804,
7.50974131072
],
[
1.8038109316700002,
0.17680861924,
9.46744220576
],
[
7.071879093840001,
1.83585789079,
9.33412135238
],
[
1.76029141519,
1.87486881923,
7.68493064834
],
[
7.176132254610001,
3.74275250206,
7.53156986197
],
[
1.7806488543799999,
3.66104757326,
9.40744940927
],
[
0.02697215169,
5.55600924318,
9.29514217456
],
[
1.8768902753699999,
5.43401806937,
7.49787187061
],
[
3.5621920178899997,
0.12203879974,
7.56075926529
],
[
5.42875804999,
0.07618032092,
9.24881801998
],
[
3.7207493224,
1.9286914119,
9.349710906799999
],
[
5.4812682837,
1.85374936516,
7.39362929338
],
[
3.8376709805500004,
3.68999884693,
7.49344795089
],
[
5.413681797260001,
3.70102160384,
9.35472750476
],
[
3.5156720678199997,
5.6299881877799995,
9.266688327270002
],
[
5.38028014502,
5.6606804537799995,
7.38352201268
],
[
0.00776831836,
0.21450189695,
11.22894014451
],
[
1.85218829301,
0.03031125856,
12.77761896917
],
[
0.005667485670000001,
1.75270830878,
13.22018027781
],
[
1.7805588942900001,
1.89216232359,
11.19754936487
],
[
0.00982152512,
3.62716966172,
11.176160030530001
],
[
1.8177706209300002,
3.77712783998,
13.039842047979999
],
[
0.02926877987,
5.4519518779,
13.00004793758
],
[
1.81761186783,
5.4567515132899995,
11.16985753246
],
[
3.7332114407500003,
7.19551071635,
11.14486979452
],
[
5.51362745725,
0.02642180761,
13.17898914013
],
[
3.6131623465300002,
1.84485919156,
13.06362855413
],
[
5.4000713648200005,
1.84554182989,
11.20465092021
],
[
3.70264088546,
3.7682694170000004,
11.26952802041
],
[
5.537847888540001,
3.60129819819,
13.05253171244
],
[
3.75108174804,
5.31421239657,
13.18948801181
],
[
5.41127933368,
5.45859834102,
11.09848743047
],
[
0.08565788099,
7.12816235956,
14.89132124381
],
[
1.8037791810500001,
7.24796803236,
16.67342004317
],
[
0.01456824281,
1.73162060533,
16.82207115424
],
[
1.7155812504599999,
1.80668965455,
14.86293089776
],
[
0.06490885082,
3.5974775402500003,
14.99727835452
],
[
1.83301091853,
3.47141170354,
16.83397234497
],
[
7.20996783199,
5.4320495309300005,
16.92123892404
],
[
1.90760900022,
5.49497925977,
14.852432026079999
],
[
3.58503129721,
7.212507881590001,
14.872821215890001
],
[
5.27267200207,
7.22365234921,
16.76278745493
],
[
3.55398977439,
1.7309591340800001,
16.877851701810002
],
[
5.41504178215,
1.72991136362,
14.969591813880001
],
[
3.60710856165,
3.53896114759,
14.81873932649
],
[
5.47563254865,
3.52477920399,
16.78847899828
],
[
3.56249894055,
5.25371159016,
16.72650178804
],
[
5.54435147387,
5.34007856833,
14.93540168791
],
[
7.20709969265,
7.14687935005,
18.58427819017
],
[
1.7324619967600001,
7.16773950739,
20.569120573539998
],
[
0.02241064595,
1.72960973273,
20.4998407207
],
[
1.81130936976,
1.7392777965200001,
18.618171977019998
],
[
7.17487810512,
3.57507218607,
18.66464959293
],
[
1.82680896409,
3.63844113182,
20.44146191406
],
[
0.0357194475,
5.371437597350001,
20.37308166212
],
[
1.8911992214500002,
5.36693959285,
18.578377866620002
],
[
3.56198034709,
7.18519176485,
18.54608748608
],
[
5.54209188808,
7.2375009113,
20.428258947910003
],
[
3.5220592342100003,
1.68261881513,
20.57570882719
],
[
5.335009052669999,
1.7040504836300001,
18.622267807
],
[
3.6345887232600003,
3.49856906718,
18.656357389340002
],
[
5.27977884918,
3.4712423669000003,
20.58440849707
],
[
3.60846854654,
5.46138181204,
20.44446234765
],
[
5.48183979486,
5.33165936226,
18.69583928531
],
[
7.24934918433,
7.17902156103,
22.2647518511
],
[
1.72915993228,
7.08601870328,
24.23849210101
],
[
7.21810128248,
1.70269049874,
24.047348076840002
],
[
1.7998897301,
1.76435020278,
22.34451999208
],
[
0.07645020119,
3.60466905568,
22.2520516031
],
[
1.85420974915,
3.70321239662,
24.39873748015
],
[
7.165882096120001,
5.24336088804,
23.97678232389
],
[
1.72813862067,
5.3858100446699995,
22.345218505720002
],
[
3.60918822726,
7.25160877012,
22.308038529700003
],
[
5.45159203754,
7.18689042302,
23.96208178683
],
[
3.53842138705,
1.66339910649,
24.05324840039
],
[
5.41748128812,
1.74529983078,
22.258952071179998
],
[
3.4709407360099997,
3.5783477917,
22.49297001589
],
[
5.39256234319,
3.4926211177,
23.97858152569
],
[
3.62090949781,
5.33544826958,
24.127428432250003
],
[
5.36752168755,
5.44334745988,
22.19766808281
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7105397374111545548280928929538307460075981511196133643456487699572295857419855856800396591119644318644288421238617108920940054247720996763058506274011405
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.07957002195083203, 0.1314528500339342, 0.023997144962675715], [1.031568186657049, 0.3544776369356407, -0.26139183385041026], [0.20970183859052371, -0.18436669094516256, -0.10537773856828696], [-0.12849196631106607, -0.5570045518399576, 0.5885514874971713], [-0.3996257143903295, 0.7272445672667747, -0.2845759956304089], [0.028840077040128306, -0.3758975069384319, 0.5047206314845669], [0.1746628290600906, -0.32406095873290147, -0.605654473364242], [-0.3187917375609269, -0.10544972948895412, -0.33767701293537195], [-0.5174136592399119, 0.444439548284778, -0.36768591399461786], [0.08496008502535507, 0.008198223201404398, -0.06012013207001161], [0.23145389527010773, 0.03560208137422276, -0.8455256499229271], [-0.17685803791957722, 0.26102005216725055, 0.4019047412503072], [0.5095244827765144, 0.30573669831879835, 0.20834995194456674], [-0.08095687561539876, -0.27801865119935404, -0.18727512414011602], [0.010549755202911158, -0.7434055005148295, 0.9677014413871732], [0.10658615759377149, -0.2914177041980992, 0.53706769480291], [-0.9388063427148209, 0.6191923659957025, 0.20893204996024697], [0.003526012450105372, -0.412170646537445, -0.15787300369792193], [0.7283686540709062, 0.3555487589909957, -0.057173132310415], [0.05017098683380937, 0.5058668297857606, -0.6369736091796304], [0.2065558353573686, -0.0020131746743710854, -0.16132805366908395], [0.2478256590715449, 0.11738479569384629, -0.26429358217415894], [-0.13216710281112487, -0.20089786321379133, 0.46796361005449805], [0.03732112171558228, -0.06571794037274561, -0.20800799507139772], [-0.08829583575655435, -0.07075987592375671, -0.49861168764509606], [0.09277984167239493, -0.32002175386261156, 0.33218667679277675], [-0.41495875205071187, -0.08915509881680317, 0.17055369015258118], [0.02511608955818823, 0.0020882509202097004, 0.25804682714369664], [-0.9094453599415794, 0.3704879034711563, -0.1227229224613166], [0.2309088211564849, 0.34331287358188717, 0.012555216564353619], [0.5493647724945856, -0.8500862747471921, 0.3156750449169005], [0.09727618888892131, -0.3815199978425375, 0.3469617848179886], [-0.6350175130209312, -0.9075334867770043, -0.22727790765055023], [0.2697535792859015, -0.22410465071171395, 1.2294213481474812], [-0.09064993886237066, 0.4953078186073351, -0.7369057488203082], [0.537885820194206, 0.4861464597315764, 0.12123271040350628], [-0.2519635943473212, 0.15667281220622792, 0.10480489652812107], [-0.172747870570344, -0.8148647168107815, -0.03620783354955076], [-0.2349979054503799, 0.14220212293126577, -0.01913312982988489], [-0.05646299330011961, 0.07816208523092703, -0.13095405579788313], [-0.21285504091574556, 0.5467165350557577, 0.44716286196944444], [-0.4720105282377166, -0.3668785872414218, -0.572235773769682], [0.051614919014047946, -0.2481886990000522, -0.281804859405585], [0.014058798364573554, 0.03967985280915576, 0.2893356239282324], [-0.45291390808902715, -0.5777795888819157, -0.4010326226685107], [0.04734894274365649, -0.12019192737900383, 0.14381369111248646], [-0.013710156620199714, 0.9872742300539897, -0.653259498097129], [0.7043627673535782, 0.3268248958656587, 0.3782577806945911], [-0.3690038620636889, 0.2173688716415768, 0.24409087295150475], [0.01069322282338358, -0.36670889435699205, 0.44346150020542835], [-0.3402028658090656, -0.0845661918451333, -0.15714898072435501], [0.8410555279703581, -0.21592082569444299, 0.23676476833189689], [-0.14849567206016176, 0.2761977951273366, -0.12464096627623462], [-0.3219629376163155, 0.5141257310488702, -0.2769228465426274], [0.27631400904212794, -0.3326818714827945, -0.8722563929875076], [-0.563845746186786, -0.5526856108207896, 0.1890389016964616], [0.2308779679047704, 0.3285326233480562, -0.054916216947499374], [0.6902546037862614, -0.44504170091407264, -0.08791171277270884], [0.30023402087551737, 0.3176506814683523, -0.940370602576746], [0.09004778623307601, 0.30114676290540465, 0.06500008804952159], [0.1149828700478725, -0.10159872945412267, 0.8206065069548498], [-0.281316863807634, 0.10204713004570674, -0.07176312082533987], [0.46979372210202974, 0.3607125648862791, 0.03504980816853322], [-0.273340784018574, 0.21092465580014172, 0.20571199892297706], [0.36259255635741594, 0.6058827874269294, 0.12577276639329485], [0.39123774369088093, 0.054654992749649946, -0.724460575520403], [-0.02516185521489807, 0.432110588899664, -0.341709532934457], [-0.37220180160389676, -0.15622492583550573, 0.47646779466873784], [0.3460516138924109, -0.5069765184057587, -0.01692506544885055], [0.1154019600503278, -0.36315151443431026, 0.09006012753376182], [-0.22331377902609897, -0.09276698615084723, 0.47705554911389914], [-0.4043915133384959, 0.0486159829473986, 0.02000421996995759], [0.07850404210409606, -0.26326308356689465, 0.5635978917313461], [-0.7035317864407342, -0.18745407300006012, 0.006520834749859446], [0.1612879444418551, 0.26431003724174, -0.6676165445616093], [0.5371247733185818, 0.15319513651714192, 0.19395485313630514], [0.010664940675978623, 0.3833979324302267, 0.03329374392511629], [0.3686469927855245, 0.45099586427410915, -0.4161507160086154], [-0.030641906940255068, -0.17760777193623956, 0.09765414122242394], [-0.8633912253282081, 0.1467390935958829, -0.22781064046348726], [-0.03470990817881182, -0.027416199473504158, 0.41919850305714607], [0.004940119820353261, 0.04947421756592359, -0.4748248590149408], [0.21424600834720756, 0.3093156755176803, 0.0064231327860968645], [-0.41196650085526737, -0.06256576648924758, 0.21342891139763528], [-0.48870779384474167, -0.5406914092167779, 0.0015128377757342867], [-0.37325595437080883, -0.4425934953905271, -0.5962838265976868], [-0.14662185123936783, 0.4928117905436321, 0.4759448320521772], [0.6160335072409997, 0.11409378217763302, 0.03884681501286427], [-0.26168802506686945, -0.7384525251729285, 0.13774382805852062], [-0.08527118864680959, -0.10644371841502288, 0.38723299161833896], [0.14214967240335113, 0.15701579752112074, 0.45876265617237244], [0.08559309090636422, -0.08271396830053951, 0.2602816310095502], [0.20068806110213272, -0.026339935209530038, -0.834202506543706], [0.12931883345701464, 0.09481718472727571, 0.1475618469749362], [0.2759458269050016, 0.640010597590061, -0.04928806961391278], [0.154967141607278, -0.4818136347491368, 0.22603966381507498]]
| null |
[]
| null | null | null | -344.606353 | null | 1.278463 | 0.612354 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:59:47 |
5924336560876043060069869451430160028851217662062019195263561644192799847250024033971163783352806243514933234109177436287034658885881307257925250053777902
|
PO_5924336560876043060069869
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
372278816792632017573869559101954780632819428500420695668719053294183150165574808076754923454773263980016083608576531308925145987890543693317478113967087
|
CO_3722788167926320175738695
|
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 |
[
[
7.51876377857,
0,
0
],
[
0,
7.51876377857,
0
],
[
0,
0,
7.51876377857
]
] |
[
[
0.1507625273,
7.49111957209,
7.498898473990001
],
[
1.7487923989799998,
1.84067869326,
7.5089898793800005
],
[
2.02713950098,
0.02859143331,
1.94976853181
],
[
7.36273064835,
2.07774998926,
1.91258855579
],
[
7.37437254235,
7.47427057641,
3.7309624385
],
[
1.81244180854,
1.88411883319,
3.6541788558
],
[
1.82346985722,
0.0922884688,
5.756112233960001
],
[
0.14199935618,
1.99183810331,
5.62164835826
],
[
0.01366864191,
3.81060886877,
7.25691112366
],
[
2.12593155511,
5.55851754216,
7.36288940145
],
[
1.84239851851,
3.67419762171,
1.73253078977
],
[
0.00795882208,
5.80420913149,
1.90425930981
],
[
7.50868824849,
3.88563029206,
3.70374157362
],
[
1.73191165268,
5.84362752622,
3.62906940715
],
[
1.85523106076,
3.69146995899,
5.61404937654
],
[
7.5035711069,
5.82992184192,
5.61692809942
],
[
3.7579822161200003,
7.369509405720001,
0.11996971767
],
[
5.69502933285,
1.67068058201,
0.17098238047
],
[
5.6946006994800005,
7.41306067282,
1.84503911174
],
[
3.75827855524,
1.88533064852,
1.8191200222800001
],
[
3.74839882065,
0.10667149966,
3.8496885902200004
],
[
5.65331960171,
1.9216904001900001,
3.75305028648
],
[
5.642852480649999,
0.04556743147,
5.67704260662
],
[
3.8600392923399998,
1.71107795419,
5.82634989717
],
[
3.7110124656,
3.60192791882,
7.50446012426
],
[
5.88769209501,
5.62878166422,
0.035809407589999995
],
[
5.654748379610001,
3.7638878314400004,
1.99742092066
],
[
3.6355412418600004,
5.57729803389,
2.01349202615
],
[
3.6845112814400003,
3.6426322136600002,
3.67013883412
],
[
5.4432574997900005,
5.8561478540400005,
3.9195082036
],
[
5.64098977761,
3.6538295989800003,
5.5135692477800005
],
[
3.8008508448900002,
5.47323008507,
5.6498005746599995
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3620500239852311305108930357506852625391436492280799338101443546799490453099817391297264619001075758645571218904250690900936727458439842808674005862226192
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.48097751162767394, 0.024712940402452102, 0.46073469317779087], [0.5114096164562704, 0.24152182552541077, 0.3786316192611984], [-0.5439006616159477, 0.22171300948297837, -0.4936258021680329], [0.7764472762176107, -0.7136475392361948, -0.10440380425583258], [0.3400897372194458, 0.7544247393646629, 0.14724765802831025], [0.00958301998252351, -0.0025860167145369574, 0.23311894242096684], [0.5519549029760178, -0.33111195519138836, -0.762904755598393], [-0.8667043503414833, -0.6799794425236092, -0.4175339701271488], [-0.06247217829238027, 0.030315890913805193, 0.8472482898103201], [-1.0083305459074117, 0.02432418943084941, 0.5727787909998573], [-0.1176321359284242, 0.404889793353685, 0.3192185408763108], [0.19985090953894596, -0.7764997267455253, -0.31352560171412375], [0.16524281709079203, 0.03427487732963737, 0.28442892846390316], [0.518782515174312, -0.698479566472485, 0.921041554598474], [0.5716624175086543, 0.35519086127110755, -0.37007652678162967], [0.17267279432450539, -0.6733197681410346, -0.1466449911781537], [0.3051859677756945, 0.2654696052853433, -0.29748962413551266], [-0.1353460161794421, 0.6334738219934823, -0.6947766620458832], [-0.47879670095232063, 0.23491100212471736, 0.29704173776479054], [0.073377774331732, -0.17975310137212108, 0.1785061157819934], [-0.19232785832922722, 0.01163784654670917, -0.10852888401006115], [-0.11720276150873075, -0.3646067594735108, 0.05665171235643996], [0.14989383858369046, 0.01626223475785072, 0.27469267066453096], [-0.37639167318672573, 0.4969857212797419, -0.2875008838929435], [0.47759959478579816, 0.2998087602227192, -0.020388857174665015], [-0.8864802562487537, -0.06720403866366068, -0.19261787889534351], [-0.4378698625530373, 0.5981597043019283, -0.44702659344103873], [0.4573377501640245, -0.03502204024199017, -0.3227208991667683], [0.010698879252864573, 0.22859996948651654, 0.3950877152839886], [0.5504585202678646, -0.9175561655964594, -0.6592486284757751], [-0.10909606962074603, 0.33815472411608477, 0.3753889425060045], [-0.028722834683613207, 0.22493666006628163, -0.10280303471271197]]
| null |
[]
| null | null | null | -115.912301 | null | 1.267015 | 0.694194 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:48:22 |
3451287012456159345671784768346667140624650257392749018517687327917396689562002816810070293264957991460408994039814221304927093049938845673007625112996668
|
PO_3451287012456159345671784
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3736684610226855561065195807607744689858343190831881046827809776379246747440796288272770133957315111344474291442686082094323173498053465697504709456366451
|
CO_3736684610226855561065195
|
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 |
[
[
13.11981656799,
0,
0
],
[
3.02764916311,
4.16110925472,
0
],
[
0,
0,
13.73379947401
]
] |
[
[
16.12788089033,
4.13769846424,
4.02270830214
],
[
4.048230508850001,
1.8263379965600002,
4.45525229017
],
[
5.54793929393,
3.90353764174,
4.4153417608300005
],
[
14.62627235982,
2.0750088524,
4.0034885935
],
[
8.06347212352,
3.6856595955299998,
4.87385775602
],
[
9.07460765981,
1.32926087338,
5.338729166979999
],
[
10.6190477767,
3.43458098434,
5.34008915187
],
[
6.57988736163,
1.60279246468,
4.86409973214
],
[
13.108672100369999,
3.1668280058800002,
5.76580146483
],
[
1.0229520587,
0.83205145595,
6.19765223099
],
[
2.5168981062499998,
2.91241028782,
6.21425780525
],
[
11.62373264536,
1.11918818792,
5.74132173681
],
[
5.04829037053,
2.67910144029,
6.6322811764
],
[
6.0525995235200005,
0.34903985743,
7.11077889511
],
[
7.56310881117,
2.45465101574,
7.08189112268
],
[
3.54842812412,
0.5941123096700001,
6.65678736327
],
[
10.09306171401,
2.1967089788600003,
7.54286779092
],
[
14.15307170288,
4.0297516480099995,
7.99037161274
],
[
12.60363086334,
1.9774815313,
7.98803794217
],
[
8.596480365000001,
0.10253862729,
7.5320514130400005
],
[
2.03094957538,
1.70897182973,
8.405267547820001
],
[
6.07495196,
3.54282943146,
8.85411018745
],
[
4.56200845815,
1.48317200383,
8.85934903975
],
[
3.51936043151,
3.81477878353,
8.39114910546
],
[
7.043319411150001,
1.2129477687799999,
9.27601771778
],
[
11.105012182880001,
3.07739180111,
9.74524954722
],
[
9.59695827651,
0.9976415227900001,
9.75995008428
],
[
8.584991932329999,
3.31019263872,
9.31263147441
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8370553883918074856602455367688047195660219190572405596611959389790265550080285206351731736587238713194426573092464703157769226556351610251194850969206757
| 1 |
VASP
|
DFT-PBE
| null |
[[0.21717809570180885, -0.07733213275980699, 0.3693638166670247], [-0.13268080945217128, 0.0417459922323034, -0.0018568515323509548], [-0.04074120466813454, 0.09396614920081743, 0.13577796170344508], [0.14296676935292346, -0.16549169998795565, 0.4607295509691718], [0.11759202670119534, -0.04183392399968972, 0.15911587552115433], [0.06048214355679506, 0.1791540340679979, 0.12329884982665391], [-0.25245004728268644, -0.016557911753448007, 0.10182807195853379], [-0.0977199614927482, -0.07308004045268707, 0.17949701938289073], [0.12364492046671821, 0.12687885546725966, -0.17194208647973366], [-0.1958610698713993, 0.1725000161149042, -0.09108085594464983], [-0.14669075683486352, 0.17346366601012037, -0.16676079707514538], [-0.17750801308902933, -0.11004069334407161, -0.035542945975103296], [0.026945173163996135, 0.01925911394105243, 0.10598709028964831], [0.06537804038302421, 0.0703999213204209, -0.21065880361453512], [0.07296485497961962, -0.1433400936986689, 0.009581991540799695], [-0.09347918204459026, 0.05490284720508976, -0.015818976374885746], [0.12610083930319235, -0.14640176471047106, 0.0939887749187414], [-0.06376904330611306, 0.03902216432677501, 0.10579991389591367], [0.1760049455096713, -0.17238174531666528, 0.1393919059209368], [0.08933713300191871, 0.06124319043241939, 0.21027262374724195], [0.032765124879074535, -0.05578113643722918, -0.11670705259785112], [-0.051565039590442834, 0.044336122713735625, -0.13239901641984553], [-0.10313779249381429, -0.03056683069441645, -0.14073093704534606], [0.1939209145594192, -0.12575888243002334, -0.07139391024648968], [0.26258174092486614, 0.03795309915486761, 0.01591307879261497], [-0.1505576977164141, 0.10054509090807252, -0.42986087262881517], [-0.19441868035374646, 0.0676570672430019, -0.5320154748346607], [-0.007278796300312315, -0.12445790364939528, -0.09377691592363517]]
| null |
[]
| null | null | null | -94.450022 | null | 0.570453 | 0.243805 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:54 |
2434615618135074223779757683439501656889482406875997962407087294095472142259229380733832505514826814023481449971500443708536531509260574790616169665365590
|
PO_2434615618135074223779757
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
3738778401807356009884822367645172943230782124538163608988351908401810024102984024871236253891562466108870206037059832871013280582833643172690781703815806
|
CO_3738778401807356009884822
|
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
|
Cu135Zn68
|
Cu135Zn68
|
A135B68
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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
] |
[
"Cu",
"Zn"
] |
[
0.6650246305418719,
0.33497536945812806
] | 2 | 203 |
[
[
28.98813613982,
0,
0
],
[
0,
28.46545214161,
0
],
[
0,
0,
19.28909432824
]
] |
[
[
13.266350971060001,
10.981650440640001,
4.22040882934
],
[
11.58758985626,
13.068258852880001,
4.285079550510001
],
[
9.82644117433,
14.98955237032,
4.48799247116
],
[
11.7444485026,
9.51277150758,
5.27973122325
],
[
10.06862961192,
11.5402390983,
5.499890022330001
],
[
10.14493164355,
7.94308964779,
6.6328791464100005
],
[
8.2184892339,
13.4377090672,
5.72721916976
],
[
8.49827040557,
9.69724790155,
6.81551929619
],
[
6.86349977478,
11.54273152197,
6.93223986708
],
[
17.64042750943,
13.20658042891,
3.99866249926
],
[
20.166221081049997,
13.63663199327,
4.8738683395599995
],
[
17.72865189887,
9.70977881291,
4.80412810273
],
[
20.00060984713,
9.964858002220002,
5.838981352159999
],
[
18.240720606460002,
11.88949062653,
6.02806158603
],
[
14.02829176628,
17.39207945156,
4.50386778116
],
[
16.45340941365,
17.74262746344,
5.34218998456
],
[
14.643819869140001,
19.608420897120002,
5.52678808924
],
[
16.02117764005,
15.35652074451,
4.37143065337
],
[
14.27195131593,
13.70358875908,
5.22434226666
],
[
16.43224233365,
13.72835953445,
6.2622224085300005
],
[
14.57287840052,
15.76105010216,
6.52302200121
],
[
15.919930204640002,
11.50908115654,
5.20134952601
],
[
14.28012180881,
9.78320212166,
6.23111738447
],
[
16.65244875866,
10.364571849170002,
7.113678785069999
],
[
16.03150188332,
8.03382762798,
5.978207820860001
],
[
16.72434803765,
6.43033135789,
8.1309104404
],
[
15.041247671450002,
8.313407712390001,
8.45584099371
],
[
15.72671180663,
5.04881954753,
9.77821198255
],
[
12.62942824209,
21.40843233793,
5.98471140619
],
[
12.31249884502,
19.12918233061,
4.68048060491
],
[
10.55890151888,
17.425941487790002,
5.82872061013
],
[
13.03831801822,
17.64449158879,
6.62142775613
],
[
11.095910338480001,
19.40280917377,
7.1609819171
],
[
10.727978862150001,
13.57410973072,
6.5922224775
],
[
13.057627686950001,
13.83255977752,
7.735848059279999
],
[
11.42670946472,
15.86375806609,
7.7720120154600005
],
[
13.54833881082,
10.467967743200001,
8.52651258206
],
[
11.650932343160001,
12.4111586049,
8.84254767
],
[
12.76892988283,
8.25125058197,
7.5179382624499995
],
[
13.38085958209,
6.81082020443,
9.718489066330001
],
[
11.49859816017,
8.71527001796,
9.71020744628
],
[
13.45340974879,
3.99866249926,
10.23437843186
],
[
11.49630153199,
5.38271965099,
11.11635773776
],
[
9.4316804241,
21.44117781069,
7.34145244118
],
[
8.642677517100001,
19.2761189082,
6.111967891150001
],
[
7.265420289820001,
17.441668628229998,
7.30056822616
],
[
9.60721901854,
17.763080154489998,
8.01143814911
],
[
7.826829460890001,
19.49467959274,
8.52270779943
],
[
9.045608760210001,
15.67313263538,
6.87724250147
],
[
7.44557859947,
13.947777485729999,
8.29315081683
],
[
8.09991125174,
16.02762830768,
9.21494010844
],
[
9.190121707140001,
12.04051245056,
7.785061520279999
],
[
7.41573830844,
10.2590486636,
9.18750228099
],
[
9.944807485690001,
10.540401490959999,
10.01619875476
],
[
7.99971158679,
12.47120961086,
10.18965768359
],
[
9.127689404680002,
8.46527092785,
8.89919077608
],
[
9.73324252109,
7.27208792002,
11.40966996532
],
[
8.114929295000001,
9.17096020797,
11.314709152670002
],
[
6.1726909519,
18.281678906259998,
9.44069760018
],
[
5.599899183560001,
16.07712223249,
8.3907892651
],
[
3.99866249926,
14.166279960799999,
9.53404971475
],
[
6.43524212045,
14.30673941191,
10.57612093846
],
[
5.778919762659999,
12.30576771358,
9.18905806137
],
[
22.891588466450003,
16.14143840507,
7.32377792938
],
[
18.85967777628,
17.78409906493,
6.17362759519
],
[
21.28671104439,
18.0339288184,
7.30436771702
],
[
19.51071894761,
20.04239895482,
7.42788821236
],
[
20.75487228408,
15.81541774714,
5.931111067860001
],
[
18.98502922404,
14.110372410750001,
7.268997526340001
],
[
20.618709750209998,
12.25678179869,
6.82525086122
],
[
21.687070487280003,
10.551471873799999,
8.81811027614
],
[
19.97007104246,
12.57386994886,
9.21410930055
],
[
20.93412040929,
8.42494234868,
7.68340132681
],
[
19.0151817295,
6.713822060330001,
8.802361968620001
],
[
21.654362056910003,
6.90593977018,
9.66544965562
],
[
19.974039869960002,
9.062542424210001,
10.22835110583
],
[
17.80476871855,
22.16397009145,
7.71492969247
],
[
17.032392552890002,
19.850588167629997,
6.59854085088
],
[
15.39941054036,
18.09865774904,
7.6452423733399995
],
[
17.86787836757,
18.11727948767,
8.53524929433
],
[
15.94048873109,
20.44593875148,
8.76355212744
],
[
18.02728235528,
14.85632147703,
9.65340029533
],
[
16.18696879415,
16.656391127310002,
9.86778048157
],
[
17.56405139302,
12.40272881529,
8.3794119596
],
[
15.73904163073,
10.657910535580001,
9.50696114412
],
[
18.12466150682,
11.08891991031,
10.44608098248
],
[
16.32697844481,
12.92198903831,
10.6138089244
],
[
17.62283237418,
8.805658741330001,
9.24881801998
],
[
16.55131774219,
9.46807192639,
11.49222157732
],
[
11.85995196639,
21.99327875833,
8.35765220136
],
[
11.95536257949,
18.093789320640003,
8.8971587364
],
[
12.42949987972,
20.54565157359,
10.224980248340001
],
[
13.86424160451,
16.24990910653,
8.87570060905
],
[
12.207197913789999,
14.65184219246,
10.036799615369999
],
[
14.52087088496,
14.94711766669,
10.872740522270002
],
[
12.79445208954,
16.91959847534,
11.302400495650001
],
[
13.972860475530002,
12.593809338220002,
9.81936078607
],
[
12.31940989664,
10.86027840392,
10.750818141469999
],
[
14.66064769774,
11.16424825626,
11.83464143048
],
[
13.171548911510001,
13.34464799998,
11.96700976526
],
[
14.067180984010001,
9.12511231269,
10.73590064184
],
[
14.970327369909999,
7.79272929501,
12.92105239502
],
[
12.851687873860001,
9.65065915847,
13.059119966090002
],
[
10.72686229868,
18.86429749149,
11.721122380439999
],
[
10.25540263407,
16.63671103468,
10.38645860989
],
[
8.86679985191,
14.78479262194,
11.56109925564
],
[
11.036610763859999,
15.10907228754,
12.453122341
],
[
11.30943854975,
11.65340889152,
13.23509777744
],
[
7.00059895194,
20.38271797529,
10.760168699060001
],
[
7.5310777273600005,
13.15771093296,
12.60192162163
],
[
23.93750151518,
14.63891969012,
9.28153174212
],
[
20.13987864999,
22.39523102399,
8.61710768446
],
[
20.306701699239998,
18.76817248944,
9.67184211378
],
[
22.1692883203,
16.5456714236,
9.55607935326
],
[
20.52332030419,
14.4886016715,
10.472788545670001
],
[
22.209791527880004,
12.79093835426,
10.06826977156
],
[
20.55304946805,
11.171841946210002,
11.12639093368
],
[
16.54357059091,
22.638811197090003,
9.97164205136
],
[
18.54747922159,
20.47493765108,
9.621141665409999
],
[
16.68760198677,
18.98285959834,
10.84445071985
],
[
17.80938843376,
21.4248421167,
11.68067738233
],
[
18.631782409459998,
17.07957926598,
10.72195153612
],
[
19.53481766819,
15.50095960666,
12.580638122689999
],
[
17.511202486029998,
17.70823095844,
12.69868163608
],
[
18.64103771519,
13.34490200494,
11.655821938639999
],
[
17.22853200794,
11.51599749993,
12.640990759540001
],
[
18.73036808456,
9.66021080332,
12.64874849436
],
[
13.335540863810001,
22.874199710230002,
11.74693034273
],
[
15.33177113622,
21.004321030110003,
11.11749017654
],
[
13.32755029111,
19.299058731149998,
12.19312180559
],
[
15.94583871056,
19.747520363339998,
13.164701361130001
],
[
15.2493994444,
17.3531426079,
12.22070251083
],
[
16.46998852906,
15.76653237588,
14.41379191901
],
[
15.537218814700001,
13.643802341619999,
12.781587796670001
],
[
13.73065087086,
11.8145115374,
13.86732141465
],
[
18.16306917348,
15.5164221586,
5.19919048385
],
[
18.443527691710003,
8.26724760268,
7.05636891597
],
[
14.99046784653,
12.04961958673,
7.61356054635
],
[
14.247767927029999,
6.33613785189,
7.07306974209
],
[
12.116232387490001,
15.55941249808,
5.56739184045
],
[
12.54370156809,
11.59099775614,
6.5656577921
],
[
10.885858820100001,
10.10293086506,
7.721650240370001
],
[
11.16789957756,
6.55184098063,
8.652001615840001
],
[
9.77523800781,
14.38659751298,
8.93250776
],
[
7.47087855184,
6.97582817657,
10.220249405959999
],
[
9.201430219630002,
5.27085163319,
10.14721239642
],
[
4.439350521320001,
16.10063885837,
10.840190845
],
[
6.30268857372,
10.60580247639,
11.887029953479999
],
[
4.46317936163,
13.062840080399999,
11.67968252957
],
[
5.4875125723,
8.5119707981,
10.422828945100001
],
[
23.2686006201,
12.26578839123,
7.63753755622
],
[
21.490438897620002,
14.208767582130001,
8.02847764851
],
[
19.74065164588,
16.32987833477,
8.39663137918
],
[
19.19260948583,
10.454330851909999,
8.15769208837
],
[
15.33907907059,
21.87759008259,
6.66525948704
],
[
16.96537228584,
15.97727182436,
7.657217648850001
],
[
15.42374739059,
14.21282107795,
8.63924845014
],
[
15.707777853569999,
7.31241120742,
10.53379207023
],
[
18.22642753569,
7.45894031872,
11.356339507260001
],
[
18.07753829497,
4.6139418889299995,
10.15142993711
],
[
14.26940068279,
22.03019943762,
9.30148171502
],
[
12.30746107998,
24.35378918577,
9.724849773870002
],
[
13.51270932341,
19.81859941798,
8.019550432519999
],
[
14.40957967009,
18.501250318870003,
10.00128125513
],
[
12.2842090426,
7.54295245924,
12.04721183138
],
[
14.012077783,
5.92607859459,
11.84464816755
],
[
8.40851140283,
22.02951150752,
9.799431980249999
],
[
10.98961984626,
22.58572945222,
10.994689361919999
],
[
10.05223041669,
20.13348090006,
9.321050680479999
],
[
8.31878944248,
18.22492996478,
10.78825212245
],
[
9.16153027383,
20.93684037907,
11.87214949624
],
[
9.11172942636,
16.96249885473,
13.035137664450001
],
[
10.38979242499,
12.75852097124,
11.00779178444
],
[
8.76007014278,
11.19745940478,
12.75896018815
],
[
9.67306980442,
13.53953859731,
13.9138096141
],
[
10.510550616389999,
9.43380771564,
12.34269897641
],
[
6.91894164907,
16.27164769769,
11.75220094565
],
[
24.54349914027,
16.66479974984,
10.452409939399999
],
[
23.994779633660002,
10.96300224316,
10.00885906977
],
[
24.989468348790002,
13.26945194828,
11.43024965885
],
[
22.842951808379997,
18.83002798897,
10.1852284721
],
[
20.74635782615,
21.09552997783,
10.602087653849999
],
[
22.64744207396,
14.688799914139999,
11.46966805358
],
[
21.14125087063,
17.36725046672,
11.65710783875
],
[
22.89362050613,
11.7419613707,
12.317340814569999
],
[
20.929717656650002,
13.618777561289999,
12.90309212764
],
[
22.38667952367,
9.113539211700001,
11.01366035737
],
[
19.01191141564,
23.3296676459,
11.13288922724
],
[
19.21910008645,
19.21143760349,
11.85914232558
],
[
16.97529964636,
15.31027067471,
11.82640743636
],
[
19.538580116660004,
11.65476887641,
13.40483130019
],
[
18.01214260131,
13.889552140420001,
14.06157170781
],
[
14.940719916759999,
24.46678964235,
10.74862205692
],
[
16.17878771773,
22.98218886062,
12.551718599640001
],
[
14.22133024411,
21.40460109645,
13.362740561610002
],
[
13.56663775148,
15.64625044378,
13.210030662949999
],
[
14.51963261078,
18.33519986804,
14.4558985329
],
[
16.16467985891,
12.21617804748,
15.03589240021
],
[
14.36963739013,
14.28466214747,
15.29043182898
],
[
15.78573091744,
9.84429031454,
14.05228994323
],
[
11.31551879348,
21.059170226160003,
13.169961380510001
],
[
11.81092900911,
17.627219251510002,
13.46953906375
],
[
12.15338061289,
13.685580865770001,
14.80701805594
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8657967517124873273774440963544394863577152436357622553771382802369829367374422205368358067932136671039877537692518772210347601330091223565624824098259995
| 1 |
VASP
|
DFT-PBE
| null |
[[0.3592696611477644, 0.7730662740505635, 0.44230861703302987], [0.42472380621835104, 0.17239871460510825, 0.5594944092533176], [0.4053068264726927, -0.19010385310147374, 0.8515934560934453], [-0.19175193096388987, -0.19579062161331787, 0.8184894596663733], [-0.1586119390764842, -0.5398845966844438, 0.09028381360869193], [0.6115016787850016, 0.07752599402474643, 0.3235827333313267], [0.5722445155243345, -0.13641302446790188, 0.6993917942815103], [0.06287789855242594, 0.5166546692477353, 0.22828578053989054], [0.4493616703749645, 0.37703959147273025, 0.5795027429901705], [-0.16599872175779726, 0.2768986781621177, 0.7523385453279009], [-0.915583614370179, 0.06716187255298418, 0.4928097336601844], [-0.27815800505293115, 0.10313007918088567, 0.8396943853488867], [-0.15905365479686345, 0.10312905073916186, 0.3390648950416625], [0.7137915210775292, 0.09819201624398004, -0.4835337035322202], [0.5940027428542614, -0.4830338808544453, 0.020203737664378017], [-0.14693295486082236, -0.4783796678333131, 0.27394190820614484], [-0.12791809582917638, -0.014181182929707737, 0.4592984743104809], [-0.9152406290552861, 0.02773090264099205, 0.1433390652569451], [-0.7997373674951624, -0.5722985087148349, -0.17523001467077548], [0.503912790510509, 0.23810379945630614, 0.18288367797941896], [0.4310255828810375, -0.12123271040350628, -0.2064617329396394], [-0.5316035839242721, 0.30579274839274634, -0.7363534756146187], [0.1346358771691467, -0.08281784091464499, -0.3070978409402697], [0.299428751005769, -1.3891100657088014, 0.45659984322718605], [0.2678237083911596, 0.18082165232316658, 0.6022004518348039], [-0.08274379311053019, 0.6003065764003955, -0.3962796792418921], [0.35059269832392326, 0.7063394323467537, -0.5777045126360771], [-0.8815653332506339, -0.33994061316949237, 0.15294368251566876], [0.3212749101030822, -0.7556367579361808, 0.5539176840059219], [-0.11873616811894136, 0.07900900699049004, 0.8195965771820618], [-0.16989291634502898, -0.03920574117447628, -0.5164618364245196], [-0.4041637134966705, 0.4980187909913157, 0.5516967641033399], [0.21569662539865098, 1.4743432020118297, -1.3175942851180393], [0.07075216261082809, 0.6774355919197488, -0.1209570880215234], [0.4879225785886077, 1.1113130437009298, -0.7864756114665469], [0.10098577818672795, 0.2639418551046137, 1.0519873828625665], [-1.1984580531685334, -0.9689921357505631, 0.6009395822814046], [-1.014970165676372, -0.6962457910483552, 0.20970183859052371], [-0.6760235414329485, -0.08714603790932735, -0.28892270457612], [-0.26584087274764107, -0.17749104380058636, -0.9027044386628231], [0.7532137492348688, -0.15713972474884066, 0.5996005511569954], [0.04065378712161012, 0.8863563290210338, 0.1080871682896819], [0.23737463427412014, 0.296337769404838, -0.5174717661973076], [0.3168058165922369, -0.40469953163477895, 0.27621476441577963], [0.5535176201753572, -0.28544194356186253, 0.6800735449413385], [0.10923490925346128, 0.03939908821855381, -0.08549487472173971], [-0.2934457912774656, -0.1084517508807749, 0.8087732564806155], [0.4855715608079629, 1.0247285349728064, -0.6230495366808768], [-0.3186148455844304, -0.5385167691917676, -0.5453188827530909], [-0.592277531862559, -0.3130067528644582, -1.0580711298798038], [-0.6733434223006823, 0.9116004595738371, 0.4242908322526242], [-0.5126535167212266, -0.14777370597004247, 0.333049025178197], [-0.14753305060666938, 0.2896390142367583, -0.49927246145264825], [-0.7443357260540217, 0.5451687302614137, -0.08636390797836478], [0.6399684314793845, -0.35396187341114665, 0.15986972330471194], [-0.014821902123645507, -0.3982506878055867, 0.036585785883053376], [0.43809457706969124, 0.12360481123948938, -0.23894866433242154], [0.593696781441426, -0.10505583630873233, -0.201410027192252], [-0.6083577324352941, -0.9268635631970001, 0.6964514793931186], [0.1377309725369729, -0.609098724697304, 0.7362974255406707], [0.6834098098933997, -0.0710797212998637, -0.2819766091734624], [-0.43140353521454006, -0.18070389574578957, -0.3941580039656583], [-0.10969616536659305, -0.06821602531989625, -0.04059773704766212], [-0.10028180982677545, -0.21849501532915605, -0.050563851572307326], [0.07125609905549825, 0.01777404409186119, 0.5210867388565231], [-0.6382596755552632, -0.277485918386417, 0.2626419047657094], [-0.17591598530056116, -0.2579198145908053, 0.15744877148684755], [-0.43229365152650334, 0.1616448137200195, 0.5808767411331897], [0.06044974764249484, 0.21771905604853642, -0.1393060310369981], [0.3102566996949725, -0.6494928302836505, -0.09044682162191688], [-0.0015529470029631359, 0.1811070449015257, -0.10408293043800179], [-0.9611091299375086, -0.1010197167636139, -0.07944712316483593], [-0.5286247024712373, -0.01687775712955498, 0.5580875009751365], [0.9126854655924638, 0.14618682039019337, 0.8427925660418845], [-0.9319466364169637, 0.9376462604503556, -0.1720639568240059], [0.012114015064836278, -0.9633593604292194, -0.24800769325666044], [-0.22078484082723382, -0.8019176639496538, 0.2652726586952324], [0.15977767777043037, -0.20235207981126807, 0.10282668887235974], [0.09055480800291761, -0.0056451166220295715, -0.014890807719141223], [0.055815075014115124, 0.7671825589486084, 0.05890811349849369], [0.9229786245852827, -0.5076707165693349, -0.13826576223335757], [0.23277184333917875, -0.602340834130105, -0.3292926417819567], [-0.15659105108918447, 0.24517587897013132, 0.0010572380920835125], [-0.5773574135542889, 0.36326001503617295, 0.12007468502248872], [0.5460048533828766, -0.13739570053500869, 0.28837094559129234], [0.370781009362444, -0.15036280800975085, -0.35464373027403706], [0.36883468340012104, -0.0432099790261564, 0.035908042787058204], [-0.7879483400150522, 0.09004007292014739, 0.23384090851108613], [-0.32152996365058867, -0.6130335427326266, 0.5116646700037769], [-0.3354998018060521, -0.08130191781373924, -0.2945940464621069], [0.19913768520347913, -0.46984771529253017, 1.2578423351851542], [0.10262768539880122, -0.4324556310980045, 0.44175788648992614], [-0.45573646640004195, 0.35196155425832326, -0.3878515993152146], [-0.4753298239013348, 0.16147100706869447, 0.06500471603727877], [0.49866362395214875, 0.5152385049940398, 0.24435261137021608], [-0.3541937870198673, 0.12806207767051073, -1.0019264392932055], [-0.2483007991479482, -0.08699794230109775, 0.04592095141013708], [-0.08122684156790064, 0.45095472660515645, 0.5778988881218784], [0.479557747827945, 0.44979978654931035, -0.26382358430637476], [-0.946500629471555, -0.5605495904619535, 0.6963625191840084], [-0.41095657108247946, -0.33896359353186656, -0.3318719736252889], [-0.17697990826384952, 0.7765434355187875, -0.14320793893715847], [0.700268540851064, 0.25342706692031225, -0.07918898429215795], [0.03806005709414454, 0.1712967392980387, -0.4875019459235667], [0.642254657431429, -0.16820472925538396, -0.22694572097375743], [-0.11680269767816606, 0.05103076411492008, -0.5890204569232317], [0.8158556204116788, 0.22938467052178863, 0.11874388143186998], [0.13004079954713393, 0.1843646340617149, -0.08815288235694384], [-0.042416022015369946, -0.6439356454290073, -0.20422281530689057], [-0.8874984135553322, 0.14644393082114754, -0.056309755483270926], [-0.45841761397403197, -0.3812999113136407, -0.22957904600758997], [-0.6709944614034851, -0.4526259444063585, 0.2551589627832195], [0.4611985203952322, -0.3860687955869785, -0.7645476912521901], [-0.28503005265147396, -0.15275804878451985, -0.11690605607140965], [-0.6832966813037799, 1.299928227407179, -0.27137388922177463], [0.361997602820188, -0.4100469143777636, -0.5011298272058611], [0.32438954586366087, 0.1631669074712681, 0.5969975651540155], [0.8980342847949718, 0.5736138856795964, -0.6013854117686792], [-0.5794585199960464, 0.20268580915064657, -0.66118467002086], [0.6884527738861346, 0.34458454177338643, -0.4153279626295621], [-0.3369900138638624, -1.1455431838155812, 0.7538647528460447], [0.3158719915070114, -0.45277095468941664, -0.4718197522979486], [-0.6702843223931897, 0.7105884393287022, -0.12106404596080034], [0.21299079522328934, -0.4362829769731882, 1.265522223757755], [0.12027111739173771, -0.16010986444722314, -0.6183778401504397], [-0.8961702341705541, 0.6850254918415156, 0.7458413647376891], [0.07013972556429528, -1.0066783542781004, -0.8927414094633493], [-0.21808363863962937, -0.15389499111019914, -0.3531195796393408], [-0.6992544973113809, -0.969033273419516, 0.8813642728936277], [0.08897306463168762, -0.03089387516259015, 0.33477989259938046], [0.49499157277726147, -0.2518036716592677, -0.4758846682113339], [-0.586556824773829, -0.3046609482756861, -0.15047490815764689], [-0.6210044803130674, 0.03990919531356687, -0.7431437620961181], [-0.3341715693197429, -0.5233174289554814, 0.7882424743480637], [0.16946097082102599, 0.3993295231738704, 0.9184483387918703], [1.0625602780042636, 0.07819602380781299, 0.021697035047359786], [-0.2108598639715413, -0.2791499370955523, -1.303797225172177], [0.2674035899469805, 0.470549626769035, -1.1275973899558425], [0.46260594289427526, 0.1523466720949932, 0.32506471785534646], [0.647734709156786, -0.8690851929321189, -1.2247630213594536], [-0.017129211131028155, 0.7312493193393167, -1.0474951494129354], [-0.18353211048628534, -0.19640408710157448, -0.2467946462434187], [-0.44877854391756045, -0.3227039298783254, -0.2121958097707791], [0.8129297037074205, -0.651744603437947, 0.3092215730999511], [-0.17374494482158423, 0.1911040126778854, -0.06230814183743152], [0.5502307204260392, -0.361206731134573, -0.1273750785990012], [0.48811181186579, 0.30743259872137196, -0.16714183473381947], [-0.22209661824596197, 1.0042142079078358, -0.19289195861474065], [0.5122827634797907, -0.3166829178062408, -0.12242570280313358], [0.30837979354900713, 0.3737346939932455, 0.048321848614387035], [-0.35428583255414886, 0.07457899426514983, 0.4237375306052108], [0.37960298246934326, 0.548252512770278, -0.19104590572048977], [0.010718933866478996, 0.2220426250554616, 0.1011421013287481], [0.18756771581054185, 0.11155507378239164, -0.05071914627260365], [-0.10119095231062938, -0.46022150075760637, 0.05835584029280415], [0.29349875602624215, 0.06292006466310243, -0.9388623927887688], [0.4824008749734361, 0.7221054439728629, 0.03513516883161], [0.9514973135867182, -0.006058035974141955, 0.31844566692086257], [0.17595763719037574, 0.05896107824727024, -0.16639107227543332], [0.13436179744974958, 0.4877076342683301, -0.3031887339480426], [-1.1958710080122725, 1.0516922200878311, -0.589052852837532], [0.43924283225433247, -0.3485486703978377, 0.019162954639875572], [-0.06187671053429043, 0.508382912463078, -0.7673275692316666], [-0.2731227543731249, 0.09448191272531148, 0.2748978447884324], [-0.6679996391037311, 0.3304388400831504, 0.14386768430298685], [0.29001182436164186, -1.6032228908527746, 0.13340277554229055], [0.13218715742473927, 0.46841972395901077, -0.7514396872612851], [-0.31882001970833185, -0.11000006989598086, -0.19077491132626406], [0.996915356993909, -0.4685935306103357, 0.3458119869707616], [0.1324530096103459, 0.32749286876527756, 0.018972178700107582], [-0.05116291887643053, -0.3227306693631446, 0.41412879957959187], [0.5513815467149901, -0.11945607732561302, -0.4678746498453879], [0.5439114602540479, 0.399028703969654, 0.38239880129553877], [0.3372538091660214, -0.35723180387202164, 0.10284417238166464], [0.01867804436709602, -0.09140378664592827, -0.41318160475195675], [0.0775491339635323, -0.11036413826621197, 0.01633679678282743], [-0.10353888476610278, 0.743638442565274, 0.3374888080999135], [-0.22139264988600946, 0.10728292686165727, -0.005253794546117338], [-0.09879776841930804, 0.04397411122695216, -0.004312770368825106], [-0.40155249995990006, -0.026911748807972095, -0.33956677460288504], [-0.12545086413374024, 0.11978569289809626, -0.09090396396815337], [0.06924600970629861, 0.06620696441242042, 0.01412513285575973], [0.8956195036274502, 0.9275335929800664, 0.49336252108673584], [-0.4032658838717786, -0.5184744968780288, 0.05733305499846849], [-0.14040286413544856, -0.07142116395217082, 0.025923930532246207], [0.4069837007033757, -0.5358957854586209, 0.11505897473543494], [-0.18148705411847596, 0.04486114221374402, -0.23116901691261052], [0.3102618419035916, 0.08519302707579954, -0.6424665164265352], [-0.2280260990046268, 0.516796594205622, 0.04675398920642856], [0.17834979263997325, 0.434707918473163, 0.42731959312926415], [0.3653035287413966, 0.537218875736311, 0.5023747559125411], [-0.04829973711732498, -0.05226386574177624, -0.16100872251383888], [-0.08703188087798369, 0.020817203152634647, -0.248257090374686], [-0.2521677400294988, 0.12063312887852116, -0.05896982000192268], [-0.4702575493194711, -0.1570811035705831, 0.4846089393544704], [0.2400897204249961, -0.24950767551084704, 0.4697865230099631], [-0.2514046362704268, -0.4376317782939737, -0.15871066948197057], [-0.22975799486753407, 0.09158273550587236, -0.40938459790762566], [1.0854173953160884, 0.07818779627402245, -0.08184390660219062], [-0.29878083271976447, 0.30144192568014005, -0.3778458897842025], [0.7317105754524486, -0.15789408675326017, -0.4192108443578318], [-0.1081118508910535, -0.31059968500986535, 0.3323949362418496], [-0.8393133476902127, -0.2812068205431856, -0.7386695263766538]]
| null |
[]
| null | null | null | -487.096736 | null | 1.989037 | 0.759415 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:46:02 |
8121139485755132305348383150321138982197825381889292338558580287680910885138430885306368335763392936569417012352790462732303780004724552471684524055201680
|
PO_8121139485755132305348383
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3756784939153713472873499364777187996243157661356243868110716410040249516437553220040431135825266890695536349050776816431485589286022433263660589951242608
|
CO_3756784939153713472873499
|
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
|
Cu13Zn15
|
Cu13Zn15
|
A15B13
|
[
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"
] |
[
0.4642857142857143,
0.5357142857142857
] | 2 | 28 |
[
[
7.55343545561,
0,
0
],
[
0,
7.55343545561,
0
],
[
0,
0,
7.55343545561
]
] |
[
[
1.3721400856900001,
7.02494109394,
2.80105027994
],
[
4.14268860335,
6.87560205277,
7.53005112398
],
[
4.14338182522,
2.21073746113,
6.867971320430001
],
[
3.97446852682,
4.73767934684,
6.9633025569800004
],
[
6.5785220849699995,
0.03176120354,
1.68546049562
],
[
0.9549792730500001,
2.00546970283,
2.93778961674
],
[
6.36622156434,
6.09391766368,
6.94923174055
],
[
4.29033956989,
6.871760227749999,
2.64438213732
],
[
3.74519200803,
5.04494068012,
4.30259001744
],
[
2.78150777333,
3.25436975699,
1.30441072146
],
[
4.8675817168,
1.75378782986,
1.55183801135
],
[
0.3697888876,
1.87672093873,
0.45419791087
],
[
0.03747102337,
2.87048888588,
5.41786758733
],
[
6.29982043438,
3.5949586577300003,
7.511540512520001
],
[
1.83120113319,
1.19172777108,
6.1191911571999995
],
[
5.78570910357,
1.3465279188900001,
3.52173114447
],
[
0.80295201272,
6.979008530340001,
5.29127257362
],
[
1.03112255158,
4.46160770594,
3.6043092153200003
],
[
7.549620089439999,
5.1179882732,
1.45695128348
],
[
5.59016232676,
3.8181919751800004,
5.22590863058
],
[
3.33231223732,
2.36344735979,
3.8386975839299997
],
[
6.49186935122,
0.9767178642100001,
6.33888957229
],
[
2.7018190089,
0.76426917402,
1.2815079409
],
[
6.41538210764,
6.11150750716,
3.73212133613
],
[
1.4939989652499999,
4.77826193097,
6.407470911490001
],
[
3.8911178575500003,
7.26682790064,
5.19965086784
],
[
2.61017084427,
5.690039193740001,
1.4345194704500002
],
[
6.02911994003,
3.78421881178,
2.68958972843
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6481810227387120792705129877485613976290658091581354034504890617873247579394869915750516440705041325825277087442034661756826180702687239213481777917101860
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.9431792769244891, 0.2302130803303229, 0.9763701766772238], [0.7584675437809861, 1.9021677600274878, 0.6591987490521701], [-0.3699875665725195, -0.29947194555816925, -0.6228623602871423], [-0.14714275697248094, -1.2858961685274246, -0.29091376775342903], [0.6200973947126612, -0.35244286498506944, -0.8145602980605319], [-0.16657979133175366, -0.13234502322934513, 0.02833511215373433], [0.3367339318746321, -0.21135505866155896, -0.3045730165082998], [0.21190064699604372, 0.49075850664203213, 0.25717162323672865], [-0.48023651936566397, -0.28847481820539783, -0.4192185576707605], [-0.24980386672730623, -0.08361796857577435, -0.10347512137922615], [-0.13935796734405084, 0.7046085649255702, -1.258073220352151], [0.7232017628504515, 0.10520598880040957, 0.7992226324123922], [1.740596994111583, -0.3878536561986623, -0.446834789059547], [-0.47698047286806056, -0.06960904963480588, 0.6657334677653011], [1.4320742471629655, 1.6916359689658442, 0.5928807129335775], [0.9115043002726604, -0.28977271166085444, 2.290510440265825], [-0.9805173679285145, -1.6015537299350202, -0.8595104004833859], [0.7325976064392403, -0.09479610167193747, 0.5937518030736502], [0.6823973090163021, 0.8514474173686635, -0.8812604002795221], [-1.506302028579432, 0.44568396277059613, -0.5771676660562448], [-0.07208193775972302, 0.19578393674211306, 0.1296551339007027], [-1.0355971071101007, -0.7437412867376555, 0.012521792208329578], [-0.8378503893380835, 0.6384257688936595, -0.18572012025370527], [-0.20045871859772163, 0.2177797341102416, 0.43950559911476766], [0.04682083791847664, -0.3502337721623113, 0.3096365493355111], [0.08236018434754658, 0.5922518208194636, -0.33592866200488364], [0.0032370203257128943, -1.178464117615814, -0.7623977338285515], [-0.6759114412850525, -0.6963357796991891, 0.10799975074315749]]
| null |
[]
| null | null | null | -59.356346 | null | 2.482186 | 1.13308 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:11:54 |
6334267585803136857768139733668473992791101194165662534488522630530978390297434526845147354997865951837107166966291441491763259786877335423659255883568029
|
PO_6334267585803136857768139
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
3763486335100211069054106222674578418102889270081177083261691846221344024992854459400043763929733821195734028118416897074176501357009875078251091944457520
|
CO_3763486335100211069054106
|
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,
6.21189238406
],
[
0,
1.81499773345,
6.21189238406
],
[
0,
0,
7.94404745816
],
[
1.81499773345,
0,
9.65664944211
],
[
0,
1.81499773345,
9.65664944211
],
[
1.81499773345,
1.81499773345,
7.94404745816
],
[
0,
0,
11.36528789033
],
[
1.81499773345,
0,
13.07500056786
],
[
0,
1.81499773345,
13.07500056786
],
[
1.81499773345,
1.81499773345,
11.36528789033
],
[
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,
4.35723812623
],
[
1.81499773345,
1.81499773345,
4.35723812623
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7185913757010758716461778694550834933630910995168805248630522925311717054424374721164673177521888897431729862992617913347695833061528118331735450573170839
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.0, 0.0, -0.16776764152276188], [-0.0, 0.0, -0.16776764152276188], [-0.0, 0.0, -0.07910310940821925], [0.0, -0.0, -0.021320111155580985], [0.0, -0.0, -0.021320111155580985], [-0.0, 0.0, -0.07910310940821925], [0.0, -0.0, 0.013736896105018947], [-0.0, 0.0, 0.4546735718784774], [-0.0, 0.0, 0.4546735718784774], [0.0, -0.0, 0.013736896105018947], [0.0, 0.0, 0.014813160368993068], [-0.0, 0.0, -0.0030272182140542985], [-0.0, 0.0, -0.0030272182140542985], [0.0, -0.0, 0.014813160368993068], [0.0, -0.0, 0.007691201431562789], [0.0, -0.0, -0.0027731931082715868], [0.0, 0.0, -0.0027731931082715868], [-0.0, -0.0, 0.007691201431562789], [-0.0, -0.0, -0.006930154555938472], [-0.0, 0.0, 0.009024061905629164], [-0.0, -0.0, 0.009024061905629164], [-0.0, -0.0, -0.006930154555938472], [0.0, 0.0, -0.001328746707171107], [0.0, 0.0, -0.002022944870747343], [0.0, 0.0, -0.002022944870747343], [0.0, -0.0, -0.001328746707171107], [-0.0, 0.0, 0.0049138945563959365], [0.0, 0.0, -0.007763192352229955], [0.0, 0.0, -0.007763192352229955], [-0.0, -0.0, 0.0049138945563959365], [-0.0, -0.0, -0.007348216116669939], [0.0, -0.0, -0.0015107808922866534], [0.0, -0.0, -0.0015107808922866534], [-0.0, -0.0, -0.007348216116669939], [0.0, 0.0, 0.21102390042649002], [0.0, 0.0, -0.1768009594039054], [-0.0, 0.0, -0.1768009594039054], [-0.0, 0.0, 0.21102390042649002], [0.0, -0.0, -0.23817990414386855], [0.0, 0.0, -0.23817990414386855]]
| null |
[]
| null | null | null | -141.943549 | null | 0.454674 | 0.071588 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:02:01 |
3057365150973714785151867805582254304959562568248215846509298499907893500570554506276839359427519425861625441313836151737513573528370393644022349742036530
|
PO_3057365150973714785151867
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
3775063182160246773654487361196593887104680526755989027272120221681984145460612371504842858138084733878037021067455729472301077168372504144347931303824879
|
CO_3775063182160246773654487
|
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
]
] |
[
[
7.33700206261,
0.0170394994,
0.00431808432
],
[
1.818781349,
1.82815836544,
7.335869623830001
],
[
1.8254807298200002,
7.314559666040001,
1.8098911754
],
[
7.32594755508,
1.8459122537900001,
1.8130821127099999
],
[
7.33229767908,
7.32153951067,
3.66837138294
],
[
1.83729196046,
1.82703121843,
3.67098022555
],
[
1.84390138119,
7.316401202000001,
5.52559744099
],
[
0.014039065810000001,
1.8360483945100001,
5.50717149785
],
[
7.33517111019,
3.68088112722,
7.336160671180001
],
[
1.85567027767,
5.49382036214,
7.3154592669400005
],
[
1.83213777648,
3.68578130624,
1.85774994328
],
[
0.02097128451,
5.48516831819,
1.8284176621700001
],
[
7.329508916290001,
3.64671216833,
3.65503083077
],
[
1.8277297320700001,
5.51132024553,
3.67842045417
],
[
1.83702737196,
3.67004887403,
5.50234011184
],
[
7.33002750975,
5.4799982589,
5.504229273730001
],
[
3.69217905617,
0.0029686829700000003,
0.01845769376
],
[
5.48377129091,
1.83784230454,
0.02210901506
],
[
5.5231314761700006,
0.00130177542,
1.85910992817
],
[
3.64711963462,
1.85340010834,
1.82542781212
],
[
3.6494374298800003,
0.0071121388800000004,
3.64773877171
],
[
5.48676114096,
1.85436850225,
3.6818283540500003
],
[
5.4824324731,
7.334869479300001,
5.4945876687899995
],
[
3.68814143566,
1.85731072637,
5.51148958217
],
[
3.66621763255,
3.65336921499,
0.00748256278
],
[
5.48376070737,
5.48283993939,
0.01608168903
],
[
5.5193690277,
3.6494480134200002,
1.85824207789
],
[
3.6456591061,
5.5278623185499995,
1.85078068219
],
[
3.64762235277,
3.64453195909,
3.64911992368
],
[
5.50680107395,
5.49667262617,
3.67379015542
],
[
5.4784107279,
3.6745997962300003,
5.498450660890001
],
[
3.67130831529,
5.5052717524200006,
5.52714263783
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10394969487036407320923713140518036991090966681254284818834694848011494290344901974432252541641348081355189802857480513200072337117699107848476118568801812
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.0998457505358772, -0.16726781884498698, -0.0698137095378454], [0.09396512075909362, 0.0576241040063086, 0.006895187537328706], [-0.031919745782097254, 0.15139999148821998, 0.08963178155579218], [0.10578191616574688, -0.09193600523800337, 0.14153106470647542], [0.04564687169073994, 0.11228475318543954, 0.04877384875200445], [-0.08247074183285687, -0.06829007312401104, -0.003051900815425898], [-0.022115096608091255, 0.13103016048544555, -0.09643800888401075], [-0.1260776993644065, -0.030485069577373028, -0.021143219179084523], [-0.0045117738423836274, -0.06621981993396812, -0.017613092962083885], [-0.10942105720547209, 0.006738864395308575, 0.1161069568520041], [-0.019860752349485165, -0.08518994175062808, -0.15341985103379585], [-0.12606381540113495, 0.08359380019526465, -0.004831104997628696], [0.06556315989331121, 0.07728688132395907, 0.13864011502082685], [0.014408982771533123, -0.04006706111817272, 0.04248184228569421], [-0.009189126802301736, -0.03309885421845304, -0.027424941228156603], [-0.025744981672302106, 0.1098848844229134, 0.02553980754840069], [-0.07532975672353598, 0.023979147232508925, -0.04194499570586192], [0.12587201101964315, -0.011611107061889938, -0.12193667876345876], [-0.08290782956547894, -0.015737215257842323, -0.07132500465099396], [0.0435689051877684, -0.1489070487496884, 0.04160612415786434], [0.07143916168233762, 0.006556830210193029, 0.1323861608982978], [0.0828060138348211, -0.16946097082102599, -0.04221084789146853], [0.11000572632546185, 0.017238740174614627, 0.04683420766088626], [-0.16548810044192228, -0.17453067429858013, -0.010331211336600121], [-0.028035835612103686, 0.0928821716239147, 0.060754166392744564], [0.10635218710160321, 0.09712192263034881, 0.01934087505809585], [-0.15070065111602463, 0.15892612802311018, -0.1134191244068093], [0.1595010269467237, -0.17321992532157582, -0.04766673123631584], [0.07294274348255755, 0.20558395792836187, 0.11638977832605368], [-0.07560897865155221, -0.005899141727812284, -0.038952744510417386], [0.1266160886068245, -0.020609972145285593, 0.036910773467779434], [0.01082177803886066, -0.02960215235747644, -0.18229695197598156]]
| null |
[]
| null | null | null | -119.183708 | null | 0.247249 | 0.150497 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:45:49 |
5403163496011561436859707681944949140921780462025846566100057361874914960593529300645179003583087063031137340874601025120134154996644412601463322655582388
|
PO_5403163496011561436859707
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
3775515929178168426533920677734306221177497712160282181725888160580384410409161065609288674798992603705447196557597166370196612179287371391156205248631740
|
CO_3775515929178168426533920
|
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
]
] |
[
[
0.0188387012,
3.6310114867400003,
3.97941104
],
[
1.8179875835000001,
0.00812815872,
5.82007914972
],
[
3.63935131626,
1.8183791744800002,
5.836282549460001
],
[
1.8232899370400002,
3.63700177038,
9.47017805085
],
[
3.62684157198,
1.83033857468,
9.48774143548
],
[
1.84570058299,
1.8342597762500001,
7.67043119854
],
[
3.63828767049,
3.64197074241,
11.27951888217
],
[
3.6449817595400003,
1.82234800198,
13.12709804351
],
[
1.8434780395900001,
1.8120608011000001,
11.285652043599999
],
[
0.01177948002,
3.64007099698,
14.94345047008
],
[
1.84017068334,
0.01373214315,
16.77092090542
],
[
3.64273804906,
1.8337305992500001,
16.784282624670002
],
[
1.8248721762700002,
1.79957751567,
14.934560296479999
],
[
3.63363091289,
3.64625178434,
18.5760706549
],
[
1.81657997268,
3.63214921729,
20.41116123904
],
[
3.6286513573200003,
1.81071139975,
20.40679023702
],
[
1.80394851769,
1.80538258736,
18.60254008844
],
[
0.02331024685,
1.8004718248,
24.091560815190004
],
[
3.63130253409,
0.02252177312,
25.91524234321
],
[
1.84009130679,
3.64242054286,
27.69361044472
],
[
1.8373078357700001,
1.80457823832,
25.892540649910003
],
[
1.84074748627,
1.8043877346000001,
3.99785815022
],
[
0.01845240199,
0.02480781776,
7.63225107799
],
[
1.84718227859,
3.63883801457,
13.137348202
],
[
3.63281068854,
0.02114062115,
22.248839498709998
],
[
1.82645970727,
0.00121181533,
24.08845983797
],
[
1.8444093911100001,
1.84746803417,
22.2531099571
],
[
0.01509212804,
1.80525029311,
27.69846828958
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7231959970399391486668549759739124556794334148871643946987061815034710426683682926788067150583710117440790554191366619462910941071963006604816593045553547
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.0441057517676007, 0.008694960554007836, 0.19569703341645056], [0.07041380528369241, -0.09199205531195138, -0.12842974558677514], [0.09754512639969935, 0.08549693160518734, -0.198123127442934], [-0.04959197414330059, 0.08809014741179103, 0.1142717025958533], [0.2107559913574358, -0.0466640005555946, 0.0619430450254766], [-0.12837678083799858, 0.00428397400055824, -0.08406585494649649], [0.15427705721059704, 0.012658060736735283, 0.046411003891535706], [0.12848476721899935, -0.04330408144388562, -0.10846512062318452], [-0.19724689509424223, 0.025461131756528716, -0.07884908430243655], [-0.0051972302513074225, -0.010648999829259464, 0.24837998916068205], [-0.12456589003039603, -0.11953681000093262, 0.02008392420355338], [0.052818195830913406, -0.037273813396286715, -0.11941802498183181], [0.010639743853745115, 0.13498914690127772, 0.259054700033037], [0.051710049873500974, -0.045013865809730796, 0.0639819307429431], [-0.06054385006022406, 0.06468487066117179, -0.25390066433412983], [0.1026189436441488, 0.06529113705736171, -0.1806128786532318], [0.03752372473517416, 0.10257112110399132, -0.10846717750663214], [-0.08418772529076876, 0.21753085121307797, 0.12732468495453417], [0.18966882225229928, -0.29050290528476425, 0.031028086807548223], [-0.0674909739046055, -0.06654120797266083, -0.008241931974666604], [-0.07556218455311854, 0.1960096797004908, 0.15514609046722208], [-0.035543974416827114, 0.05824374014490813, -0.1990790640252216], [-0.06323219672628078, -0.1339128826373036, 0.13539281027787578], [-0.15607477334382852, -0.0056451166220295715, -0.16140981478612737], [0.19006065854907342, -0.11628899103711965, -0.39663552007833264], [-0.009406128006027047, -0.08444483572172293, 0.6744176296812088], [-0.20018875264521974, -0.09968994161471899, -0.3916259804416218], [0.0047971664207427465, 0.1274558112743208, 0.28418878732139197]]
| null |
[]
| null | null | null | -85.284234 | null | 0.679749 | 0.242091 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:06:05 |
10678473528871131807425181226856446567406684397219903066623639719961731108108474391353689897297446301020260796080643923092707826387749261207712176218875899
|
PO_1067847352887113180742518
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
3780922494756625239018126730765466038483735583368622025058328787193771981378050342556672089163477928510972801656226187106298274777182884833651139623044517
|
CO_3780922494756625239018126
|
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 |
[
[
5.27325409677,
0,
0
],
[
2.6366244025,
4.56677105115,
0
],
[
0,
0,
20.91410164338
]
] |
[
[
5.24904954079,
0.01060999885,
3.9748812848800004
],
[
3.9640384481499997,
2.25936882743,
4.00673244851
],
[
2.64812871048,
0.00251888252,
4.00300175066
],
[
6.59387880151,
2.28986000617,
4.01555912087
],
[
5.25726236783,
3.0271305696499997,
6.13634178377
],
[
1.3231382954900002,
0.7734980209,
6.12992815853
],
[
2.6394290406,
3.0500703926,
6.15352945273
],
[
3.93286992285,
0.7811181697,
6.16012828992
],
[
2.6154414471900003,
1.53668767384,
8.29935806304
],
[
6.58752867751,
3.8016022762299997,
8.30185048671
],
[
5.25358987945,
1.50467246534,
8.28175234425
],
[
3.9675680587400004,
3.80252833598,
8.31418031081
],
[
2.6452976135300004,
4.55373742164,
10.4615117838
],
[
3.9692825922200003,
2.29017751237,
10.43576203098
],
[
2.62824753059,
0.01833069128,
10.46288235223
],
[
1.3297688833,
2.26643863215,
10.48113895873
],
[
5.25690781924,
3.04828177434,
12.63143911469
],
[
1.31740201681,
0.73954073281,
12.605578234700001
],
[
2.6191086437999997,
3.05624059642,
12.620871450000001
],
[
3.95368245426,
0.76632767255,
12.62417880625
],
[
2.65582823583,
1.52898814849,
14.73851080152
],
[
6.577331436720001,
3.79819966812,
14.76816058883
],
[
5.25185947066,
1.52686085695,
14.744617504099999
],
[
3.9708224972900004,
3.81808084801,
14.77654804428
],
[
2.64309094544,
4.5598599995299995,
16.90718927469
],
[
3.97578088578,
2.2928710233000005,
16.91068184289
],
[
5.24938821407,
4.56173857788,
16.89671157009
],
[
6.57301864417,
2.26429017353,
16.89869069207
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3090889395615222595912432470602776967488483948102582083775530478296843633086564573162397808113589376799938746615822723965559041700323366568924349365011233
| 1 |
VASP
|
DFT-PBE
| null |
[[0.1195537792893756, -0.0643017761190501, 0.4624156811753692], [-0.05595082932165892, 0.12910286069501317, 0.32769958555176476], [-0.09008172480996196, -0.032837115799741703, 0.353499588856291], [0.013023157548690193, -0.01685307452818338, 0.2951519760972774], [0.06452906174001356, 0.11659083868305985, 0.062139991615587496], [-0.06813374998199091, -0.08830406329034489, 0.05106316002922031], [-0.041468827187734814, 0.08959012966597761, -0.03160709949805699], [0.056114865776607674, -0.1466629889083205, -0.0479361829679558], [0.028924923482343178, -0.05250709220945888, -0.28066380331301044], [-0.03125794353282124, -0.002592187364879857, -0.2661026111663524], [0.08241572020063268, 0.03563807683455634, -0.21511504160383266], [-0.04657915411337973, 0.03764816618375597, -0.40107787410435863], [-0.13245815181896495, 0.05036073433185354, -0.6892873543450118], [0.011778228842010142, -0.06923418262647472, -0.5338615277289115], [0.1693627546364015, -0.12593680284824363, -0.671286538853049], [-0.11669008330940814, 0.1432521619312826, -0.7445912938223901], [0.06639979723563605, -0.045682867151073524, -0.2748345956224177], [-0.02561591223596312, 0.1360489560976708, -0.01627200495422698], [0.03980120893256612, -0.07311295058784921, -0.13116694323471315], [-0.011365823710759667, -0.006553230664159671, -0.28146290253241596], [-0.1747687585576437, 0.032942016855570994, 0.05637197620756183], [0.14635188528686593, 0.008944871892895282, -0.07362974255406707], [0.1753241170885047, -0.10839570080682688, -0.03980789380377093], [-0.1949087328351451, 0.020428966401893865, -0.2196607540231022], [-0.16847469520788583, -0.01606580238860174, 0.7977684158149154], [-0.2035707832539908, -0.15461695720031843, 0.8186725222932126], [0.2156200064902266, 0.1275607123301501, 0.8870705817982243], [0.1721241206648492, 0.07554572948553748, 0.8065096562464951]]
| null |
[]
| null | null | null | -58.382292 | null | 0.921769 | 0.395922 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:55:36 |
4688917790562479252726674878585168575724336906134517692037026677040037248978853125145048820007588552010251544872769029402074511488987909695505628556945998
|
PO_4688917790562479252726674
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3792897454624290773579415654806693348129545515868985016643398046256095992580969556268086106490848319841262260043308429304498081976499830228390981497621461
|
CO_3792897454624290773579415
|
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 |
[
[
7.693244019010001,
0,
0
],
[
0,
7.693244019010001,
0
],
[
0,
0,
7.693244019010001
]
] |
[
[
4.7040183978700005,
1.2977695501100002,
5.03137258184
],
[
1.760571879,
2.01063976212,
5.12759812752
],
[
4.1382699754,
2.27758839154,
2.56339159747
],
[
0.6066379292599999,
0.48085255636,
6.797008684730001
],
[
0.80190953403,
3.1333893112499998,
1.3647421912300002
],
[
4.90677785719,
6.46131996301,
5.30287213346
],
[
1.3437285725600001,
3.87832235769,
6.78244044192
],
[
5.80049960072,
5.0779507413800005,
3.57632104379
],
[
6.82736227745,
1.60496209038,
1.1324017376100002
],
[
6.9725419874,
4.25043962409,
0.18175113242
],
[
0.7299202949500001,
6.14667131881,
3.6267780707400004
],
[
2.9637087062000003,
4.02318985321,
0.89014979878
],
[
6.78028139976,
2.69132013722,
3.30191101867
],
[
1.5936006601900001,
4.06743963395,
3.7922411351
],
[
3.39704116796,
5.84990885721,
3.04279950062
],
[
2.43240970643,
1.47563123158,
0.36329059404
],
[
7.40645125209,
5.10770107232,
5.3097884768500005
],
[
7.110382012360001,
2.51949107355,
5.96532765268
],
[
1.58411780835,
5.98799759536,
7.692079829610001
],
[
2.42894888885,
7.08393903767,
5.13581095456
],
[
6.72649055771,
6.74593781246,
0.49204994168
],
[
4.79324822361,
7.54587880805,
2.0900374792000003
],
[
1.86844990222,
0.69843955522,
2.63929145458
],
[
3.48418074455,
4.4126006239699995,
5.14744755679
],
[
4.84053018856,
2.1893216679400003,
7.57968263481
],
[
4.34174911544,
7.42730082589,
7.251619353660001
],
[
5.3023217893800005,
4.778029093090001,
1.32487928782
],
[
6.832537628510001,
0.28017805442000004,
3.89473213646
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4744873688596113005948213365528157756274844120943360845633922701972395734374760081731704890020605322385800993697475005330859327955687745105021559527370849
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.05084718726721882, 0.2584756873425282, -0.12311115921205737], [0.47865991820305304, -0.3648109051556884, -0.0745517405594687], [-0.08633716849354556, 0.29899680548176594, -0.013249928948791763], [0.01343196313390731, -0.2902036287431336, -0.05400501758019783], [1.2984642406133258, -0.24520159001322672, 1.579399038320562], [0.4775286323068548, -0.23842673015758456, -1.065721193642414], [0.8374446690780378, -1.0182334112660423, -1.0514392234237724], [-0.015933133406229396, 0.0903989990817594, 0.09066690815081363], [-0.267114597822588, -1.116843489070754, -0.15900994602360122], [0.9896303900432537, -0.1293471156044196, -2.1408495437325787], [0.29675788784901713, 1.4852020039527478, -1.7151877986621074], [0.5331339052093113, -0.037955156038315244, 0.35775990869720153], [-0.04297909385915956, 0.4129188378915216, 0.3166669769595217], [-0.15323781684868032, -1.2430600280678756, -0.5984265849292587], [-0.5066237628944896, -0.5447907779279111, -0.08005184689844011], [0.3485157602626756, 0.22312094620288334, -0.12886580487767343], [-0.593202615193132, -0.5039924947441047, 1.598980054521169], [-0.6667274566913698, -0.31045158940163575, -0.20946683965663163], [0.15765600249419662, 0.8965774970931855, 0.44852194770746817], [0.09031312419782071, 0.498443537423252, 0.2618078385276941], [0.30075081284173527, 0.1709450122284934, -0.14603203991075897], [0.15417112771304392, 0.4936746531499142, 0.23779989492691833], [-0.09409419019543261, 0.05847873907880023, 0.36662353369391526], [0.4777605459155754, -0.5223697199069843, 0.48171747544795995], [-0.2889098490545723, 0.8796935693132877, -0.16635610525682354], [-0.7316555538202243, 0.31636204398841, 0.6292114452691243], [-2.870671385959238, 0.39809487888442846, 1.1280473332100125], [-0.08588619679765196, 0.08430188232211241, 0.22912498898652495]]
| null |
[]
| null | null | null | -64.575914 | null | 3.10994 | 0.99116 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:37:27 |
7988519273168214563774856738171949743966706638628646135190545482333266228957448420640322927126283443024709268606916265306149985909895105579616491394140165
|
PO_7988519273168214563774856
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3796602593085089749064360877193919518778822211051458568116589141441536152702867598179422986935907869720879419283741766596427250008861787962292380840158499
|
CO_3796602593085089749064360
|
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 |
[
[
7.52060531453,
0,
0
],
[
0,
7.52060531453,
0
],
[
0,
0,
7.52060531453
]
] |
[
[
7.47412240685,
0.2218309984,
0.07515900931
],
[
1.96787167698,
1.91019138398,
7.466248253090001
],
[
1.9441804226900001,
7.36808062782,
1.55843155677
],
[
7.43552952824,
1.88655833916,
2.11147973124
],
[
0.06542744428,
0.009488143610000001,
3.89232967288
],
[
1.8215383611700002,
1.86356030674,
3.73221129622
],
[
1.80383209875,
7.51073087171,
5.74859792056
],
[
7.42830097042,
2.0263774861,
5.7805178772
],
[
7.4973321100699994,
3.62827034988,
0.12346757764
],
[
1.6103914464000002,
5.49264029743,
7.444499078390001
],
[
1.7835910785,
3.85998108287,
1.9194625650200001
],
[
0.02906240084,
5.63431156387,
2.1954177869800002
],
[
7.31502005003,
3.63059872868,
3.81892223944
],
[
2.09212243658,
5.69236757254,
3.5423902145499997
],
[
1.8648673739300001,
3.7974323614700003,
5.49629161873
],
[
7.49082852474,
5.61307039909,
5.823328296500001
],
[
3.91079795018,
0.00883196413,
0.033391068700000005
],
[
5.606032344990001,
1.96084949819,
7.48293849567
],
[
5.61607083268,
7.45925782492,
1.84718227859
],
[
3.7569979469000003,
1.71913202813,
1.8488280190600002
],
[
3.8163186886,
7.492717686630001,
3.6583011446300002
],
[
5.50439861037,
1.8155480775300001,
3.69578804331
],
[
5.71538148027,
7.48307078992,
5.75116972078
],
[
3.63762090747,
1.8123412649100001,
5.61182154137
],
[
3.7644011331300002,
3.83782973365,
7.51460973912
],
[
5.79919253353,
5.659172299330001,
7.49114073917
],
[
5.68634024651,
3.81852006492,
1.7995722239
],
[
3.97967033673,
5.5884795439,
1.83147101346
],
[
3.9295519830599996,
3.75093887025,
3.7109595479
],
[
5.7139474106,
5.67879947426,
3.68371222417
],
[
5.58310839735,
3.87694120572,
5.59640132359
],
[
3.72702006985,
5.7423112978,
5.56425911261
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11155130589198171571299091137437302670052362814589016123954967642978229294276977291204612442825019066552802625825030333652957976753398510840250575273408517
| 1 |
VASP
|
DFT-PBE
| null |
[[0.1054430446177493, -0.3884959180551858, -0.0366120111470107], [-0.2016136586535677, 0.14829872547005088, 0.30590896230753767], [-0.09331103182274622, 0.26155484186363526, 0.7107447624707224], [0.2134880467967547, -0.28982773329307865, -0.8112703129860422], [-0.17570875429321212, 0.0017108128075689912, -0.09526969908575504], [0.3147350491813321, 0.014203808647631702, 0.11418377082846698], [0.16625068998013232, -0.049074153735358915, -0.11429381409291536], [0.29910684874621435, -0.4387918605584389, -0.6498126756597574], [0.12387580563371506, 0.22965103692825714, -0.16209270009074161], [1.0377254672575393, 0.20380475374615908, 0.5997116228631677], [0.4255825550577379, -0.6002284148293855, -0.043870752833708594], [0.14539080649595928, 0.15052273069780436, -1.0951192003177128], [0.511198785902888, 0.44299972987143466, 0.06589997455786116], [-0.22991894599731136, 0.026113163809428467, 0.7447183063752815], [0.12013793418850345, -0.01890275888374996, 0.10958972164817801], [-0.08507681316100825, 0.03164720872528584, -1.3830839114280977], [-0.3396259100020045, -0.23055400876176815, -0.5410786175257949], [-0.3195219311848367, -0.06454911635362799, 0.19500283525287432], [0.5683307805443503, 0.3227008445531539, 0.15998079501088416], [-0.19430092377636946, 0.7218843290022423, -0.026483917050864367], [-0.27025700150970977, 0.04047483826166603, 0.3530748424243548], [0.28251859796191375, -0.058573869938253274, 0.4650726603688495], [-0.20110663688372613, 0.26462165508405644, -0.4993094853547056], [0.44216154986652406, 0.15166070146520746, -0.15468586279581414], [-0.15599712599368037, -0.11280308781424313, -0.15195380735649522], [-0.5005986370555098, -0.1216970518418095, 0.49552173448588893], [-0.11999395234716913, -0.38349563439398926, 0.24532860256611808], [-0.7234742999072629, 0.1090508181848981, -0.15683067801083375], [-0.6413295741008558, 0.03753812291930759, -0.05277808660368456], [-0.4371165289903416, 0.03704087134584225, 0.8442904914126234], [-0.11331576601356574, -0.2578118282098045, 0.3655045890984028], [0.046323072124149385, -0.18067407093579888, 0.20001083222699947]]
| null |
[]
| null | null | null | -116.102318 | null | 1.386059 | 0.609128 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:45:26 |
8914319465214762543792112609812752526100786035143732490857161276342842473757147267790198785544005552112608341609194681768277231832742768798989912306306325
|
PO_8914319465214762543792112
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3810442643913725563009518224763306463589218693204738897200419292132202331231890858142163269388734159169387864767002414586335635945866765824162194849385309
|
CO_3810442643913725563009518
|
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 |
[
[
5.20205333142,
0,
0
],
[
0,
3.6784098706300004,
0
],
[
0,
0,
22.323982632710003
]
] |
[
[
1.1092819944799999,
2.0024375186200003,
5.01533851874
],
[
3.81790092783,
1.86341213718,
4.99890228112
],
[
0.11783184259,
0.03193054018,
6.4815821503399995
],
[
1.52039960578,
1.91445125883,
7.759168889670001
],
[
0.02494011201,
3.65469215749,
9.33454998575
],
[
2.5747900700499997,
3.60275872671,
9.09228217161
],
[
3.89327160794,
1.81154749941,
10.39902127187
],
[
2.68295914062,
0.05198105671,
11.80304956358
],
[
0.12100161282,
0.02063261123,
12.03977160276
],
[
3.90207182145,
1.90423814273,
13.1977802154
],
[
1.16717925005,
1.8427107329399999,
13.30025004968
],
[
5.11065917175,
0.031951707260000003,
14.592420907130002
],
[
1.3653295776999999,
1.8417687978800001,
15.885877664690002
],
[
4.04759020468,
1.85946976853,
15.978848771820001
],
[
2.6280305680200002,
3.54315222943,
17.07368952597
],
[
5.18326754792,
3.6176286004100002,
17.25202746674
],
[
5.00990916272,
0.18095736692,
3.85666843485
],
[
2.41365038178,
3.45093784541,
3.48925026021
],
[
2.5659898565400003,
0.22593741192,
6.35136756595
],
[
3.97860139919,
1.75726981452,
7.70617181312
],
[
1.37423033484,
1.89621052764,
10.59305989423
],
[
2.58663834308,
0.12633042521,
14.61021183787
],
[
3.8480216826699998,
1.48376997384,
18.6574580775
],
[
1.35350247175,
1.7747591143700001,
18.39483811594
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8358032020576654135799775516449528070359693554242748133294803979179828706493090475506794834751819443610946065523817831099956032933252809193400545396528269
| 1 |
VASP
|
DFT-PBE
| null |
[[0.4691046661470726, -0.3970016453320114, 0.03206578450687922], [-0.3688429109339116, 0.6485775171494537, 0.19281482548545442], [-0.5473747377590004, 0.1209077228187802, 0.30847389596673636], [-1.1940660927869744, -0.09468194464059383, 0.08886713513413451], [0.052185189949904266, 0.07627283778427585, -0.5114378986036754], [0.4516514958730422, 0.5688537431609111, 0.23477473359631168], [0.20060578576422738, 0.08610988287258207, 0.43365890791486994], [0.1444898915458959, -0.0858090636683657, 0.28387665525821365], [-0.5715924834714348, 0.042293123229373855, -0.7070007203751678], [-0.4011015282640064, -0.06659417272143739, -0.024363784437216353], [0.7892143517770706, 0.2121521009975169, 0.013026757094723552], [0.38084585429257567, -0.06355204210238775, 0.1348739614282103], [-0.37696451522689167, -0.023319916087542455, -0.3799048301152834], [-0.3682325307708264, -0.3332526566395127, -0.4820188088730383], [0.023581140285391884, 0.4875276569666621, 0.7889783244014545], [0.3831346513489296, -0.02269102397342858, 0.08707970341814117], [0.2291476147044489, -0.5445866322457336, -0.3483738353047889], [0.14871987235595377, 0.3215988692460844, 0.27158060600826184], [0.14235587496897636, -1.001128368515524, -0.2653940148186428], [0.7549297042510569, 0.5670015196163173, 0.5774175773951322], [-0.296276062901409, -0.28357377917054966, -0.005643059738581938], [0.013532750422841341, -0.4584926902198706, -0.6488407982307507], [0.23142664156442658, 0.34659874488948134, -0.2501658782140897], [-0.29047565157908317, -0.10320875497275764, 0.1756516757775403]]
| null |
[]
| null | null | null | -66.250758 | null | 1.201106 | 0.656185 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:46:05 |
7078497794148184450374364641066237892712487241811809569207321946767573935374473311756696656994199498562917306387361970184091600322866050018051220810243823
|
PO_7078497794148184450374364
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3811065995578336179535398575833371047528349346305106677959071369440891418205738994889349352179753654589701696236315914639413981711700847867856647487173223
|
CO_3811065995578336179535398
|
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 |
[
[
5.16015309656,
0,
0
],
[
0,
3.6487812504,
0
],
[
0,
0,
24.76782256234
]
] |
[
[
0.01435128024,
3.6393089821,
4.00123959125
],
[
2.55795165791,
0.01518208813,
3.9911376023200003
],
[
5.149950564,
0.020637903,
6.59705915528
],
[
3.8609600603200005,
1.80238744554,
7.8809801432999995
],
[
1.28206886852,
1.83555096813,
7.84949940357
],
[
0.00648241825,
3.6363085485099997,
9.15322219493
],
[
2.60494257551,
0.00832924598,
9.17076970425
],
[
1.29276882746,
1.81135170392,
10.4631522325
],
[
3.89465805168,
1.80239802908,
10.438852424659999
],
[
2.58103965042,
3.6392084384700003,
11.7274619209
],
[
0.02316736906,
3.63338749147,
11.722979791710001
],
[
3.8915306156100002,
1.82958185157,
13.033290836719999
],
[
0.0023601294200000004,
3.64642112098,
14.32291106103
],
[
2.5920094896299997,
0.02171213231,
14.3023313675
],
[
1.2789784748400002,
1.82207812171,
15.60239754579
],
[
3.88094178384,
1.84166825425,
15.594962608940001
],
[
2.57056194582,
0.015039210340000001,
16.89435144067
],
[
5.158417396,
3.64187019878,
16.88227032976
],
[
3.8877893342200003,
1.79952988974,
18.17866931144
],
[
1.30898810251,
1.84704998434,
18.21064218578
],
[
5.1471406341299994,
3.63826121164,
19.4584203847
],
[
2.58949060711,
0.022177808070000003,
19.473020378130002
],
[
1.2779307043800001,
1.8357679307,
20.7835325104
],
[
1.2873024290500001,
1.8439913412800002,
5.29588170529
],
[
3.88606950897,
1.82006195734,
5.28365242482
],
[
2.58273830859,
0.006111994349999999,
6.59532874649
],
[
1.28031200088,
1.81510886062,
13.03834976884
],
[
3.84616956317,
1.80991234248,
20.78850148243
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5612910356740438316649127872853423647925216901733541502903861700395240787415680707216484345297050676419647366952400078388808872916702995281678064273668403
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.09674191341339856, 0.05666405365712576, 0.19354604755108804], [0.12918102226602324, -0.02737609024627531, 0.24437883663417342], [0.03228072882715689, -0.12648187696186644, 0.1786968917217614], [0.13750111581169988, 0.1778947071771844, 0.09877771380569361], [-0.056365805557218936, -0.02929310561946954, 0.32599288651109104], [0.10311773788019987, 0.006651961069646068, 0.14050879363300167], [-0.17854005435887935, -0.128525904887952, 0.11757968540050955], [0.11651267711204978, 0.03853416872882401, -0.2903440110384346], [-0.10207798329742124, 0.0947549640029848, 0.01752618963642138], [0.23260009357130135, -1.8511951028699633E-4, 0.026489059259483454], [-0.2473628602958274, 0.030569916019587907, 0.001764805998069365], [-0.12834181381938883, -0.0324478506072771, -0.16110488181501575], [-0.08583991692008021, 0.030779203910384596, 0.09150303127227656], [0.06735779070137125, -0.11545389635738054, 0.2214070480701429], [0.1317747522934888, 0.05010876610951846, 0.17196779752282906], [-0.13464204781948963, -0.06715415924005556, 0.048101762085490274], [0.06428789215577856, -0.06930411666369425, 0.04161486591251678], [0.016013866081549002, 0.05131872779758875, 0.16209578541591307], [-0.0519028826967166, 0.17652687968450825, -0.2398248966811133], [-0.060896091350631266, -0.09854014376749197, -0.16690683579992735], [0.20724283442887814, 0.05105390405370596, 0.34952260471029206], [-0.20493963918839075, -0.1375756778366766, 0.29084691904138094], [-0.02693488874675797, -0.01488875083569359, -0.4827058079445478], [-0.13394116478470858, -0.07018497700014321, -0.8457606488568193], [0.06646716016854604, 0.07326413152125025, -0.800626455365402], [-0.018041953160915426, -0.03159578663909501, 0.48636294671443975], [0.15070270799947227, 0.04929989669373667, -0.07942706855122152], [0.07152812189144776, 0.06158720418903605, -0.14198409328581665]]
| null |
[]
| null | null | null | -88.827127 | null | 0.859172 | 0.292698 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:30 |
5147509469363846065910043399652159325355115076634856363842850876710708353228643955564123305277670783063659173909629021366452035679035505544611532989955684
|
PO_5147509469363846065910043
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3811498508299208842982775842684975474323692145678646876611586255131833458088885787685582364313216011105088718823456869383088946263606990408639709723909248
|
CO_3811498508299208842982775
|
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,
19.15617035761
]
] |
[
[
7.22911874762,
0.31308228028,
6.60071047658
],
[
1.73999218547,
0.08160967694,
8.53542921451
],
[
0.04698033406,
1.75245959559,
8.604619107260001
],
[
7.35472949211,
0.09741090215999999,
10.34311901359
],
[
0.42076979978,
1.5877691296499998,
12.628052381889999
],
[
1.8605704566899999,
1.7797175028599999,
10.457881629580001
],
[
7.10282007303,
3.2448498627599998,
6.82306006844
],
[
1.7052199648,
3.66265097957,
8.57411205321
],
[
0.2218309984,
5.44713107543,
8.591908275720002
],
[
0.08663156667,
3.5681823015300003,
10.495469071890001
],
[
1.94076193927,
5.597142171390001,
10.46848104489
],
[
3.5218316881000002,
7.3084106293,
7.1693323301600005
],
[
5.52950805902,
0.11022227733,
8.53983196715
],
[
3.74109088628,
1.8631792993,
8.84248946053
],
[
3.6647623958,
7.3602911423799995,
10.3942004694
],
[
3.51549743941,
2.08287771439,
12.09663167141
],
[
5.68183165847,
1.709770887,
10.441191387000002
],
[
3.7879018837,
3.96187940599,
7.02732239044
],
[
3.65897849119,
5.492931344780001,
8.77525752268
],
[
3.61228920448,
3.85704944229,
10.32242819289
],
[
5.58279089115,
3.5420197906500004,
12.26217940409
],
[
5.71122744082,
5.66773967496,
10.49436838373
],
[
2.01920184598,
1.89219936598,
6.84046999174
],
[
1.9179173681800001,
7.29656235627,
12.28417200021
],
[
1.3453002282500002,
5.2066783384,
6.49782788424
],
[
1.65472060369,
3.75498178253,
12.23319108803
],
[
7.249629648140001,
5.51785028971,
12.360839163969999
],
[
5.19605246424,
1.71397255238,
6.60564240622
],
[
5.44078095143,
0.31513019527,
12.31385882991
],
[
5.65455787589,
3.76178170698,
8.785920439229999
],
[
5.783020884410001,
5.5730011166499995,
6.6549617026200005
],
[
4.110228886170001,
5.38239156125,
12.65834247337
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8724019346652929525003908609962998695506111856967161001104565949761151716443563060273287638818415713667317488502894019946508561131134546353946182330255999
| 1 |
VASP
|
DFT-PBE
| null |
[[0.4645697523659031, -0.3199785593102113, 0.3562779241731817], [-0.35984456007137783, -0.7160175831887303, 0.7073143951009319], [-0.3056066004407355, 0.43906285495266456, 0.2966499014680164], [0.7054323467463475, -0.8855274049916376, 0.5248498071239682], [-1.0888292507348503, 0.8169334273382386, -0.6045257585723534], [-0.4644555953345595, 0.18083965005333336, -0.24035505838974078], [0.24047075808367013, 0.558639774180826, -0.5443973989685512], [0.8725104180932902, -0.3428505890270316, 0.10310076859175689], [-1.071576112376102, 0.8977386077993745, 0.5382884551290803], [-0.5459827418858145, 0.17534365748125721, -0.2428258896312103], [-0.8419173621349165, 0.01876391925103471, 0.1141297776379666], [0.7685174763061224, -0.4823617941879311, -1.1973463076650877], [0.23561291360122222, -0.8232516590685063, 0.14363679913599], [-0.13466415931655168, 0.4197785441893786, -0.6199405573497792], [0.33708565894417736, -0.031161784231644382, 0.32736277088721477], [0.5837085554197187, -0.27625693052645606, 0.3339617672080843], [-0.6916666542730616, 1.212870121265238, 0.04262479568530472], [-0.08111011343224744, -0.6024164245968054, -0.46431469881839654], [0.2532460611769205, 1.108210235020175, -0.6723967416939092], [0.38574277956052866, -1.008010186310443, 1.182507436252999], [0.3647995922967264, -0.48049465823834203, -0.4053999004486981], [-0.6551466886603324, -0.2524279357856244, -0.31590490164217355], [-0.02328494906893269, 0.24006503782362448, -0.3038016852154373], [0.8558676598976274, -0.6931697218524197, 0.0989499777944329], [0.5435988139700076, 0.3278996174670471, -0.03501689803337109], [0.8805482043857792, -0.010285959900752189, 0.6108794715420925], [0.031460032331551216, 0.32611989906398237, 0.04725381188420345], [-0.35539757805759464, 0.31553363417987573, 0.04410472332587688], [0.06180986182224236, -0.24716591370571653, 0.5025835295824759], [-0.349309717273462, -0.1672986720967015, -0.058730193080273406], [-0.17508963237547448, 0.0792599467711013, 0.26436968686172135], [-0.4410986553449596, 0.22161479329835387, -0.533892895201488]]
| null |
[]
| null | null | null | -84.733792 | null | 1.601002 | 0.853018 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:02:01 |
2724487035681466147034494169831573276022577742614448390152854284656177605099492303335592147070867408441476941587131784740235031702004217547634573751313094
|
PO_2724487035681466147034494
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3830734834196737633388574554816835947079370899979558653064533533757497474339035951812798683001214909409693832855529357536140823724645857673806394205843741
|
CO_3830734834196737633388574
|
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 |
[
[
10.40778973476,
0,
0
],
[
0,
7.35941800033,
0
],
[
0,
0,
22.420261096089998
]
] |
[
[
0.25548136383000003,
7.32594755508,
4.2661720563
],
[
10.40332877265,
7.32975762948,
6.7731692608800005
],
[
1.35618010737,
5.46101138814,
5.50620839571
],
[
9.18178187762,
5.54367941908,
5.43682799924
],
[
0.08182134774000001,
3.7452184668800004,
4.32688982528
],
[
0.03380911853,
3.6321121749,
6.84022127855
],
[
1.2229492140800002,
1.7817812931600001,
5.36039896513
],
[
9.19960985075,
1.80435069221,
5.41746012104
],
[
7.76280962743,
7.28143847761,
6.708577916259999
],
[
2.71031759152,
7.17758749136,
4.33785966449
],
[
9.16891229298,
5.49384152922,
8.00027780618
],
[
6.5143805407999995,
5.34894757485,
8.03358949833
],
[
7.94114227643,
3.59884810868,
6.79244188722
],
[
2.6866475043099998,
3.66751940797,
4.3339913806200006
],
[
9.13995043577,
1.9250718412199999,
8.02883748887
],
[
6.5159786553400005,
1.76721834212,
7.95537184596
],
[
2.59532742942,
7.358528982969999,
6.74892237074
],
[
7.953842524430001,
0.02453793749,
4.19256882737
],
[
3.9997102697200004,
5.4731612920599995,
7.859331512230001
],
[
1.33395996514,
5.52443854336,
8.01058088237
],
[
2.65236741825,
3.60427217293,
6.7173093367600005
],
[
7.930098352440001,
3.54494084769,
4.47663104097
],
[
3.84127996769,
1.75281943595,
7.97064918595
],
[
1.29419760536,
1.8011597549,
7.9122015863
],
[
5.45343886527,
7.23583929552,
4.18744110224
],
[
5.29371207959,
7.30511914836,
6.6265501894900005
],
[
6.623099955450001,
5.49929205232,
5.330071831260001
],
[
4.00374259846,
5.39147223857,
5.27471991706
],
[
5.3235999965500005,
3.54079210001,
4.26375900918
],
[
5.20585811405,
3.54430054352,
6.6840876047
],
[
6.57226192106,
1.7855119910100001,
5.38748224399
],
[
3.9981703646500004,
1.7689593344499999,
5.38646093238
],
[
5.18150009674,
0.0033391068699999997,
9.236848036240001
],
[
5.27260850083,
7.322581989360001,
11.85593022119
],
[
6.52277857979,
5.4811095305999995,
10.6622286199
],
[
3.97881836176,
5.5257720694,
10.4704019574
],
[
5.22446926914,
3.61776089466,
9.27562083503
],
[
5.02726087655,
3.83417841235,
11.86522786108
],
[
6.53236197526,
1.86293058611,
10.51118033702
],
[
4.0795895378700004,
1.76155085645,
10.60295021236
],
[
2.65109739345,
7.318692538410001,
11.889321289889999
],
[
7.72306843473,
7.26602884337,
9.23859961211
],
[
3.8705593311000004,
5.47868060817,
13.06393018502
],
[
1.22125055591,
5.6520495769100005,
13.13131029243
],
[
2.5473204919800003,
3.67773781584,
11.80214996268
],
[
7.81554211548,
3.75029856608,
9.321018929860001
],
[
3.9632023484900003,
1.92082254991,
13.16859081208
],
[
1.41936913294,
1.69070993146,
13.21948176417
],
[
7.77178976112,
0.01203877675,
11.84213986857
],
[
2.6838005320500002,
7.34888737803,
9.30311158018
],
[
9.07688841268,
5.63859789757,
13.171988128419999
],
[
6.5177725653700005,
5.55298764251,
13.15380031493
],
[
7.8522987499,
3.70067763879,
11.86803249918
],
[
2.66797813975,
3.7001114194,
9.19621253441
],
[
9.06906188485,
1.89715775447,
13.026739625460001
],
[
6.5630119071,
1.84183229912,
13.05733134783
],
[
0.030729308389999998,
0.02726849081,
9.32098188747
],
[
0.0972098149,
0.00331793979,
11.83533994412
],
[
1.38466041351,
5.5090500762,
10.47279912921
],
[
9.13356856115,
5.5181307535199995,
10.654428550919999
],
[
0.14776209371,
3.67845220479,
9.3540501582
],
[
0.0024395059700000003,
3.59920794904,
11.88871802811
],
[
1.38253841374,
1.85449021296,
10.50638070163
],
[
9.1857189545,
1.85627883122,
10.4577017094
],
[
10.24981981672,
0.02837976251,
14.4885487538
],
[
10.337197522959999,
0.09849042324,
17.09097773856
],
[
1.22120822175,
5.66220977531,
15.65955924533
],
[
8.96052239038,
5.590987842880001,
15.731738988130001
],
[
10.266192553100002,
3.8252617799,
14.41957053185
],
[
10.246078535330001,
3.74468928988,
16.97362215527
],
[
1.09151752259,
1.8974223429700001,
15.73682967087
],
[
9.047947722550001,
1.9420584229200002,
15.738829959930001
],
[
7.6941806623,
0.06923751868000001,
17.03239784466
],
[
2.56667249487,
0.03417954243,
14.499449799999999
],
[
8.97472020929,
5.3763589434500005,
18.20381051071
],
[
6.383160520110001,
5.62402965476,
18.22419970052
],
[
7.693572108750001,
3.7321689620600003,
17.04000211815
],
[
2.45618033727,
3.7134995975000002,
14.41458039274
],
[
9.032379335209999,
1.99324042236,
18.130027361600003
],
[
6.43451185619,
1.87210122352,
18.05056085151
],
[
2.51907831549,
0.05518786933,
17.12436880726
],
[
7.78641092163,
0.07377256557,
14.41707810818
],
[
3.79819966812,
5.64142899452,
18.167117377529998
],
[
1.2413116559800002,
5.60947199549,
18.011470546520002
],
[
2.5307890024999997,
3.7498593491700003,
17.03800182909
],
[
7.61822259572,
3.73349190456,
14.48364857478
],
[
3.94508861978,
1.86408948374,
18.031171806230002
],
[
1.19544259362,
1.9580977777900002,
18.17891802463
],
[
5.10869063331,
7.305997582180001,
14.332700835530002
],
[
5.17190082596,
7.34463808672,
17.02489940657
],
[
6.46269053144,
5.55485034555,
15.69754886216
],
[
3.83089751495,
5.58791861628,
15.73682967087
],
[
5.169149105560001,
3.64104997443,
14.4840507493
],
[
5.1349325207400005,
3.7615594526400002,
17.05608909895
],
[
6.4251083809,
1.81888189263,
15.728738554540001
],
[
3.72450118733,
1.7647523773000002,
15.653759465410001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3904506260080571172186927563439127612500088478622998884461950374859990319177409573944718555135582012201954718900466116085715019365504164343349835864128474
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.7579934321463067, -0.4560686530768347, -0.10454675765544308], [-0.07125712749722206, 0.048448861167278395, -0.037935101424700815], [0.1009328134379514, 0.06402203997017196, -0.0630727882590892], [-0.023656730752092407, -0.03785076920334785, -0.08460887217667168], [-0.04776391897921651, -0.22032409893496396, -0.0161187671373783], [0.24896877204756712, 0.3261209275057062, -0.47114458030626294], [1.0127564448658568, 0.4487847145679033, 0.2037857275742685], [0.02706807194999222, -0.46484691741047174, 0.16530812314025436], [0.4982825862934747, 0.10810773712415823, 0.14888802257779782], [0.20396261955076492, 0.46521767065190756, -0.256553015539853], [-0.1294818414702396, 0.08885582227517251, 0.3123027845045057], [-0.023385222137004814, 0.581614648070028, -0.3975117524270244], [-0.6349095266399305, 0.39846460368414055, 0.29512986460021534], [-0.2666579696972134, -0.40550891527142263, -0.44276781626271405], [-0.10780177571132278, -0.8235946443833991, 0.05473109743721238], [0.04059979393110975, 0.2142609207522029, 0.15206693594611506], [0.17986365885743139, -0.22604377758197022, -0.06827310383556807], [0.1827998599789279, -0.07875806720987877, 0.23992362708659967], [-0.25583362055404324, 0.11585601707139284, 0.23156908074317517], [0.1272511513712813, 0.022817008084596115, -0.06259404863665255], [-0.1434511654048411, 0.04596003219564211, 0.10182395819163852], [-0.1307298555020911, 0.6162134845426676, -1.0862473477872086], [0.46512253979245455, 0.25469307868233054, 0.12201689721791648], [0.12189399843192038, -0.018316032880312562, 0.5037456687303887], [-0.583454530313936, 0.3156380210148431, -0.05048877532646871], [-0.45584393856018074, -0.1373180531848605, 0.3439895882361585], [-0.0015262075181439031, -0.5191234436057571, 0.26262904924416175], [0.39879061971059043, 0.3534769631383671, 0.4678674507533212], [0.009106851464396402, 0.2788270063942739, -0.24357305254356307], [0.29486966884408977, 0.28877203786358085, 0.2757385958976525], [0.07379789277591109, -0.33794492200442616, 0.1202587760910519], [-0.32862004089458063, -0.3110989934667784, -0.1711028780330993], [0.3895109900365928, -0.2908618314463763, -0.10288890959665066], [-0.2841229670510677, 0.1208028217629509, -0.1456628293319088], [0.005502163222419058, 0.06292880641775486, -0.502913659375821], [-0.3272259881379472, 0.09052806851809839, -0.018882190049273627], [-0.0750957862313677, 0.010664940675978623, -0.06192299041186219], [1.0612983800091407, -1.0316345211482352, -0.10038876776605239], [0.3413737467116309, -0.05254617299496392, 0.14323879218887295], [-0.7807003969664544, 0.39642468952495025, -0.022207142142372845], [0.20130204081125128, 0.21239275636089, -0.25371194527780944], [0.4481779339508515, 0.16743082685821195, 0.19952077974560084], [-0.3649147777697939, 0.3696975460064032, 0.6752043875999286], [0.2697247829176347, -0.6017926746913106, 0.007106018090711118], [-0.02875574481877534, -0.05550602827610822, 0.13154798089338723], [0.2911389964909449, -0.41003097353104445, 0.10250684349625278], [-0.19569189120783148, -0.27036601633243434, -0.27652483959551033], [-0.6436667079182292, 0.769792744043655, -0.401322643234627], [0.4570055634872317, 0.09872886282381232, -0.21215364366010261], [-0.3255367726065783, -0.016461238231409242, -0.0731067799375063], [-0.09951510652167016, -0.37730595787919874, -0.17835390640686855], [-0.14836711684468468, -0.18931400985758254, 0.0900899523437525], [-0.25187463413821104, 0.029858748567568694, 0.069417759474176], [0.14384505858506288, -0.2557210061852853, 0.2989808646350468], [0.2775496817732936, -0.36355774891521786, 0.5841045054833881], [-0.5158108328133437, 0.25506383192376647, 0.2809486816705076], [-0.07627078090082823, -0.24319098644316517, -0.21184768224726716], [-0.445134774890078, 0.3423188846558184, -0.06651806803387496], [-0.16374489172005308, 0.16879094103795944, 0.6258345568689724], [0.17734294819235677, 0.09961795069405181, -0.35943986825305596], [-0.4781117587642588, 0.09206610311606618, -0.17410387098319624], [0.30246779629964715, 0.40446350425916305, 0.007147155759663784], [0.15305115467580757, -0.24800100838545563, 0.2834117995990485], [-0.3673388149128297, -0.13524574311137, 0.5430599105067276], [0.4275669333638421, 0.3681147741934494, -0.20121410904386494], [-0.3894616248338496, -0.22126872265828954, -0.02179422279026046], [-0.09078569316991446, -0.42231365303858664, -0.20571302736470087], [0.26236885348803607, 0.013802202154481302, 0.018582913507642983], [0.1638528781010538, -0.393486945740868, -0.07425709200559523], [0.6685277439289109, 0.22446203421074026, -0.03866272394430109], [0.5920615591005575, 0.048073994158947225, -0.259895965363119], [-0.477880873597262, -0.2348698644557647, -0.6773168069006479], [0.550758825251219, -0.3356957199544392, 0.056329810096885355], [-0.06907683104273078, -0.47982462845527546, -0.26169470993807425], [0.11962782709349039, 0.762983431390265, 0.08922297597057506], [0.2016188008621868, -0.2685158496712882, -0.11020678668246801], [-0.32161275320935595, 0.022824207176662833, -0.16908764647528055], [0.19721192807563245, 0.07646875593266292, 8.618341645583496E-4], [-0.10595212327103855, -0.3162160052636281, 0.43096387637760847], [0.04509922647280758, 0.11067678455025222, 0.8542252384646921], [-0.032570235172411276, 0.4329559679966414, -0.35751565378779504], [-0.38168557696007194, 0.07364876872595767, 0.08390387537499537], [0.12277177344319788, -0.3425965639212489, 0.2198746699016561], [-0.34372990670089476, -0.4294829202953125, 0.7605527093760244], [0.03503181043836643, -0.18486599940207554, -0.2199019236073372], [0.7265426557902698, -0.288860998072691, -0.3028529477252165], [-0.40662580298348755, 0.1186271532962168, 0.4445989567519696], [0.18046066927810694, 0.0066920702968749175, -0.012791243939969539], [0.26066678243511954, 0.308290833339897, 0.3988857505700435], [-0.2592686159115908, 0.1718711240007903, -0.2937167856716913], [-0.34723072232876667, 0.18794309703973494, 0.048187122748567054], [-0.011633218558951995, -0.2809327408237885, -0.41201997982490585], [-0.3615065218970655, 0.3216189238596988, -0.10689417589005458], [-0.08356808915216923, 0.10982214947776058, -0.1501190673212063], [-0.20528211028242171, 0.0782289339429751, -0.8668174789311032], [0.3625868999279349, 0.6124313901033319, 0.010873200125051493]]
| null |
[]
| null | null | null | -340.609072 | null | 1.483476 | 0.523483 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:19 |
11495774352399463622044656547052163117892587608437658007096300171020073645499453571716696288163907565635751381510875429258825676483470739068425281759385963
|
PO_1149577435239946362204465
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3833585527205427472769637082994214816658887690547815955620944038429255877846114810211695866354716248228011751579654240768726523721860816527350765075462820
|
CO_3833585527205427472769637
|
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 |
[
[
13.10295698877,
0,
0
],
[
3.02375971216,
4.15575927525,
0
],
[
0,
0,
19.864066305820003
]
] |
[
[
3.98750215633,
1.60337985115,
4.30490252093
],
[
1.5590083597,
2.10708227037,
3.9248899336900003
],
[
8.07027204797,
3.54969814892,
4.67641123378
],
[
13.23736794677,
3.0077785667600003,
5.60530208073
],
[
1.21629216742,
0.8172609588,
6.05805004662
],
[
2.68534043712,
2.9338207892400003,
6.02525165616
],
[
11.58821957689,
1.0083679405800001,
5.66567059289
],
[
5.185241378130001,
2.6600193176699998,
6.698608221580001
],
[
6.1323306221100005,
0.39052204246,
6.92421225199
],
[
10.20408834038,
2.29472843457,
7.36914956536
],
[
12.562799566019999,
1.75206800461,
7.90550220548
],
[
8.64348186614,
0.11956754315000001,
7.63521976096
],
[
1.9298926436900001,
1.8725880663599999,
8.1713395632
],
[
6.222862223270001,
3.55412206864,
8.777749946350001
],
[
4.59754798547,
1.530379884,
8.87250967174
],
[
3.6229574128,
3.77502171552,
8.3418403926
],
[
7.03654065378,
1.27024176257,
9.26347093111
],
[
10.944041831249999,
3.11540787679,
9.76271238822
],
[
9.48575172996,
1.06319067778,
9.75560024934
],
[
8.52627974418,
3.3009426247599998,
9.20175830937
],
[
12.01538183483,
0.69937090674,
10.20369145763
],
[
2.97764193661,
2.6361693102799997,
10.43131165241
],
[
13.394120757709999,
2.84319922799,
10.16560129717
],
[
4.0078278448999995,
0.43487236683,
11.037409821130002
],
[
7.90048031575,
2.10987103316,
11.48206137892
],
[
9.536378093549999,
4.09575060345,
11.62351039102
],
[
5.43447845336,
2.60052923933,
10.94733860396
],
[
12.065658941599999,
4.03260920381,
12.03377073558
],
[
13.17778790834,
1.61576788472,
12.44363948916
],
[
3.97175914058,
3.32243250273,
12.720441394320002
],
[
6.5145392939,
3.13025129164,
13.2329704859
],
[
2.45111082161,
1.29230844347,
12.85050251738
],
[
9.09313943835,
2.98053124303,
13.82477029208
],
[
7.502449251660001,
1.02188841293,
13.772588148110001
],
[
14.14846786298,
2.51669172722,
14.68088871799
],
[
12.58518904489,
0.3821716294,
14.7265725684
],
[
8.58853212646,
1.80129204915,
16.17818974772
],
[
7.64152225903,
4.00298058358,
15.55250144646
],
[
16.075121943430002,
4.111879918410001,
3.7103192437300003
],
[
5.518950977869999,
3.75985021093,
4.13199922795
],
[
9.16218116154,
1.15745826856,
4.83512199962
],
[
10.72960872731,
3.31762757557,
5.1120614907999995
],
[
6.7186216957200005,
1.54221228172,
4.41139939218
],
[
7.631399103020001,
2.31188964468,
7.036879327059999
],
[
3.70049242684,
0.7116107707499999,
6.56519740811
],
[
14.05789921943,
3.97493949435,
7.88622957914
],
[
1.45679782215,
0.50888835382,
10.40872108628
],
[
14.51224000809,
3.59936141037,
12.503918041230001
],
[
10.49598766535,
1.8746624402,
11.8502309849
],
[
5.0155925237,
1.02096235318,
13.21617969969
],
[
9.94724169989,
0.46918949528,
14.40547854834
],
[
11.483357862570001,
2.48399917216,
14.69428218786
],
[
1.95662137396,
0.14843944027,
15.422842497920001
],
[
3.47559220184,
2.3164723175,
14.977688221980001
],
[
6.03975110596,
2.10445755245,
15.805511553699999
],
[
10.01954844517,
3.88795867086,
16.27525139306
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9219945948904063771079429366492182108270768637240975078843067847435465578477051914383968802829302245943368779079317549966430193722902841754974554572735569
| 1 |
VASP
|
DFT-PBE
| null |
[[0.48925955282956934, 0.6072814681713201, -0.3051808255670755], [0.04125593975090477, -0.5901815676294206, -0.22651994610009737], [0.4588315617678681, 0.19847176918730786, 0.22346290307605238], [-0.6467453482184743, 0.4081607522562839, 0.3240146788553297], [-0.4923937289829006, -0.23729493004052432, -7.121958937430276E-4], [-0.07970989002527108, 0.40381250064798707, 0.14061215202624525], [0.19735899524213826, -0.015556209514450595, -0.354464781414093], [-0.14724868647003406, 0.5146785184754216, -0.650707419959478], [-0.005917139457979075, -0.542665503105644, 0.17280597752773963], [-0.48461356734222766, -0.43598678575672895, 0.36142887454691736], [0.15292465634377814, 0.7349933614348712, -0.01835922743271286], [-0.1373710179336371, -0.19870676812119997, -0.4905106521865923], [0.6393693641752614, -0.9537316032317099, 0.6859356627670934], [-0.8065795902837146, 0.6225296593894876, -0.07215084335521874], [-0.1329718584600114, -0.23623409240240748, -0.3639629549544016], [-0.1646360364737402, 0.028149992643447336, -0.6883545577015101], [-0.25837490005359415, -0.4838504635831557, 0.2787035933874159], [0.42039458078194475, 0.02334614135149978, -0.27841665814647104], [0.11070969468541436, -0.27692696030952263, -0.2938659097216447], [0.6568796129649636, 0.3559868751653416, 0.32831665058605475], [-0.10794987131955239, 0.17697168073005895, -0.10530780453106742], [-0.6307654207138113, -0.3398989612796778, 0.4025747710333738], [0.3622475141590754, -0.06904906311618772, -0.07312889143456835], [0.10204918692915436, -0.46633764368914393, -0.16307691882043415], [0.20381606660512108, 0.12694107619155057, -0.10921176931467541], [-0.05443696310420082, 0.5626306422900965, -0.6596744033494353], [0.8651796854859252, -1.1951264162042292, 0.33609475534328004], [-0.4055896479467423, -0.4767578152348542, -0.03708098057307109], [-0.9903204744399348, -0.5214328094965874, -0.13900109806588648], [-0.11266990461100888, 0.549138515315346, 0.12017187276538939], [-0.29068699635332745, 0.5684433949131082, 0.162651658167636], [0.15199700190889553, -0.3411289775813625, -0.13033184855497404], [0.18237871309302497, -0.4763757491344563, -0.05641774186427168], [0.30604574505680526, -0.7240584548063907, 0.2966828116031785], [-0.41742958329218144, -0.8238214157835007, 0.2825067708820898], [0.35046002934155096, 0.033708205939814405, -0.259867683215714], [-0.19190568300160046, -0.14463901559584932, -0.5733948275924234], [-0.47323488810992026, 0.551202597855046, -0.04755308842583409], [0.2431107679887075, 0.21690093065724025, 0.44185353157024104], [0.007947797641655043, 0.003388201259113941, -0.07138619693356106], [0.5836026259221656, 0.2308460862113321, 0.24406876145444267], [-0.30637381796670277, -0.11755808812430939, -0.09701496469107188], [-0.8019567447351588, -0.5445305821717855, 0.08704010841177423], [0.4917668937522343, 0.5156848487021761, -0.3557467340228304], [-0.35505767806787325, -0.6481527707175174, 0.32885298294502513], [-0.06180317695103755, 0.45731769555041, 0.0959788096543266], [-0.0016311085739732013, 1.1633491096008806, 0.43711755743206543], [0.6759896028560626, 0.6647384503975085, -0.6051813901712865], [0.46015670892900584, 0.01817307948070205, 0.7848712423773928], [-0.062269061051926484, 0.43927060018087555, 0.36397169670905405], [-0.15362965314545443, 0.3288298430062392, 0.29977687852928087], [0.24393660669293227, 0.5562424765226095, -0.20437811000718684], [0.04205606741203412, 0.6556855921236124, -0.3501859496221538], [0.23874297598765817, -0.6965707786330813, 0.6862267117749334], [0.03432784207841393, -0.4663895799961966, -0.00362474285559177], [0.061477160924587666, 0.30608996805092936, -0.1009508111681182]]
| null |
[]
| null | null | null | -155.24129 | null | 1.513216 | 0.675601 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:26:41 |
566164150080041477424352338538851993569208103279958611392386035485009264616843493966935111918343066010671304306821703634711393553096952800103185009050021
|
PO_5661641500800414774243523
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:45 |
3843004495391451666818514945331201924969621796483595976086622734650962373649979269210464290995914903720364750825840609773195665278420892573296311550979655
|
CO_3843004495391451666818514
|
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 |
[
[
8.23426929204,
0,
0
],
[
0,
3.68247924176,
0
],
[
0,
0,
22.025458011700003
]
] |
[
[
2.69123017713,
0.46379188988000003,
4.78799878777
],
[
6.71666903259,
2.07642175499,
4.8620200665299995
],
[
5.23821199583,
0.23071058846,
5.46021233087
],
[
7.56583936449,
0.28388758519,
6.5275411727899995
],
[
0.8990875983100001,
2.15603114287,
5.51981882815
],
[
3.3377310098,
2.20636116734,
6.44767777995
],
[
1.62872213768,
0.31163762707000003,
7.205009443500001
],
[
5.67212126052,
2.11231053913,
7.09883007845
],
[
8.1658890401,
1.9732004893700001,
8.05912758035
],
[
6.40628026324,
0.12222930346,
8.83053006033
],
[
0.8160597270100001,
0.01546255194,
9.9099505967
],
[
2.43111851455,
1.93988879722,
8.99156920497
],
[
4.78696160085,
1.89323126113,
9.67230249777
],
[
3.27411864263,
0.18575171054,
10.61224785225
],
[
5.77289243663,
3.60614016774,
11.33551110054
],
[
7.23015064277,
1.91709185206,
10.60145264145
],
[
1.61065074313,
1.8055995499300002,
11.52204070127
],
[
8.19146945628,
3.54234788039,
12.1242388355
],
[
2.56171939815,
3.53249989642,
13.08682238204
],
[
4.17903247971,
1.87202184697,
12.24760057774
],
[
6.635678492739999,
1.7240586660000001,
13.05613011604
],
[
5.10255747188,
3.47097248663,
14.00831004276
],
[
0.97044182499,
1.5108373773900001,
13.94632754075
],
[
3.2159620903299997,
1.6227106869599999,
14.779252138750001
],
[
1.61506937108,
3.46756987852,
15.57599161349
],
[
3.9155922938,
3.4084978500100003,
16.36622221113
],
[
5.64316998685,
1.55230897888,
15.64646211458
],
[
0.01382739501,
1.4298891717000002,
16.56755818432
],
[
6.44043863859,
3.37994875086,
17.178651783920003
],
[
2.53641944578,
1.4739114063299998,
17.16276059861
],
[
8.20520159943,
0.31925777587000004,
4.04228785114
],
[
4.303050401429999,
2.30873045799,
3.91353908704
],
[
3.9706214100299997,
0.19381107625000002,
7.966299351010001
],
[
7.40395882842,
3.39326813595,
14.72817068294
],
[
1.02892117526,
3.32055921615,
18.05926052139
],
[
4.91722910294,
1.53558169391,
18.16612252477
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10824669519041698343108675690975744416753612409883282789913649421124089327437381211065594189617726989910312052594721247051683694738604797578146350118718035
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.18123302901269323, -0.339695844039224, 0.0073878111230368795], [0.21701868723461729, 0.2654449226839717, -0.30986692028164603], [-0.6655977134577573, 0.5372116766442443, 0.04122508649919027], [-0.8139386050384845, -0.4891736779456306, -0.3222868967593177], [0.3706725087605814, 0.048678203671689506, 0.08305901049888], [-0.6345464867114232, -0.4693165251421788, -0.6094386246870255], [0.1290077298355601, -0.2815940288522026, 0.1817230814940919], [0.6146425398095378, -0.3585559225914356, 0.7540745549577033], [0.17037988350125616, 0.5827114811684785, 0.6072634704411533], [0.4792615566114858, 0.040388963377727335, 0.23408670608307833], [-0.20074411117608074, 0.16908301848752338, -0.9695402951893576], [-0.5731495442412932, 0.29660773535733986, -0.07081695443942855], [0.5767506329372372, 0.3604868219279013, 0.15876774799764243], [-0.009614901675961827, -0.7734956484702569, 0.01759715211536473], [-0.5613934268963451, 0.6883843825115008, 0.37365498975964967], [0.6041478062388508, -0.822091576804041, -0.7996844027463859], [0.11016102102575816, -0.030504095749263643, -0.22132682961568517], [0.06169107680314153, 0.47745355606101614, 1.0386824322815507], [-0.03000375885062684, 0.0473247743631468, -0.027430083436775683], [-0.028727976892232294, -0.4183819203284356, 0.04326191533320913], [-0.04523189545517992, -0.3852316440237918, -0.08115279376378584], [-0.9289312452827334, 0.1428227875115891, -0.3466938757489344], [-0.9638591831069944, 0.6025398376036634, -0.13746974833912348], [0.7446175190863474, 0.046396091486540364, -0.4668487792258808], [-0.19255411550846688, -0.6281835177661695, -0.26444064934066475], [1.0412643352291924, -0.2319650308068446, 0.3016748677305845], [0.30646586350098437, 0.17400514057770983, -0.07101492947126324], [-0.3390690088085578, 0.48572994083343063, -0.07328675723917422], [0.2697366099974586, -0.07041380528369241, 0.08487780968744973], [-0.4537484885479044, 0.5382586303190896, 0.45925887930411396], [0.25127968060098316, -0.19682574820833934, 0.08508092692790352], [-0.24808894015284197, -0.40531094023958797, 0.308195702480444], [0.603787851635515, 0.3223959115820423, 0.494270635128866], [0.5477886855528367, 0.15871272636541822, 0.315874048390459], [-0.19089883855398398, -0.09416875222040931, -0.24807865573560378], [-0.03733911944574907, 0.010274132820928298, -0.5706396322143187]]
| null |
[]
| null | null | null | -113.165265 | null | 1.296273 | 0.687774 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:04:51 |
3164293062873721514772432932870982713353347635244949258864745150674046505580192827119410497622325791841082052292747939091358239670405221681283898235632938
|
PO_3164293062873721514772432
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3844049126256314038229950987118562162240342332670334371985848586893472898078154375651369170830708722691296444146419850644543094308946097365372802140934119
|
CO_3844049126256314038229950
|
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 |
[
[
3.68246336645,
0,
0
],
[
0,
3.68246336645,
0
],
[
0,
0,
32.0293375259
]
] |
[
[
3.58384064896,
3.65323162897,
4.40417083436
],
[
1.87121749793,
0.02770241595,
6.09777007224
],
[
0.01228748994,
1.7845806394900001,
6.18677235187
],
[
1.84749978479,
1.8051074153200002,
4.3988896479
],
[
0.03912205561,
3.6177185605,
7.85748997627
],
[
1.79684167058,
3.6485007865899997,
9.584850706749998
],
[
0.09396066812,
1.7460300950399998,
9.463801468
],
[
1.95519259606,
1.87750941246,
7.83381988906
],
[
3.6605607304200003,
0.09226200995,
11.36110210026
],
[
1.7781617224800002,
0.07362968778000001,
13.233769543169998
],
[
0.06432146435000001,
1.9541183667500002,
13.04174179341
],
[
1.91139261577,
1.86432232162,
11.30461774728
],
[
3.58316859417,
0.055547709689999995,
15.000982593520002
],
[
1.9049684069900001,
3.66085177777,
16.88104793089
],
[
0.04897003958,
1.9233996419000001,
16.82366926878
],
[
1.7659694844,
1.90232781376,
15.05636096657
],
[
0.08948912247,
3.4993998750700004,
18.83500225277
],
[
1.8243906252,
0.08248811076,
20.73446192719
],
[
0.0253475783,
1.83314850455,
20.700668683969997
],
[
1.89214115651,
1.67842773329,
18.714540400489998
],
[
0.035110893950000006,
0.050800992,
22.48238118412
],
[
1.8392604988999999,
3.64314022358,
24.26337929532
],
[
3.6090982671700003,
1.76142914574,
24.2666813598
],
[
1.84299119675,
1.91079993753,
22.45078931722
],
[
3.59750929087,
0.0164574047,
26.00020171056
],
[
1.8001014009,
0.08272094864,
27.78150145265
],
[
3.61189232173,
1.89128918154,
27.64465098868
],
[
1.7872212327199999,
1.73508142291,
26.005599315959998
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9697159895060644882025192267613243526418394353278222571732658743055286008938579508754034878760801625585377862653803588156287813809383167088132186934710680
| 1 |
VASP
|
DFT-PBE
| null |
[[0.5639768725065725, -0.06119793899657145, -0.08095379029022733], [-0.3330227999142397, -0.34354170186543637, 9.35881968673148E-4], [0.3378446489363541, 0.22669889496004147, -0.7676962655896548], [-0.2473438341239368, 0.15969591665338695, -6.016384084327381E-5], [0.00691524215094313, 0.18589187002158264, -0.22740594864516542], [0.5860647154089826, 0.09074198439665225, 0.14173006818003392], [-0.34122102311564406, 0.48509590651069767, 0.8808896470380865], [-0.5834565871973836, -0.3898215794371855, 0.062396073604817845], [0.15777581595502124, -0.34598579362208665, -0.11067472766680457], [0.321600926129532, 0.03904684692814661, -0.23849100776532312], [-0.4072577804227729, -0.21327464513906275, 0.7362382901415513], [-0.23557691814088866, 0.09566204960339109, 0.149919035405924], [0.34153984005002724, 0.0863217418676883, -0.0634060033776058], [-0.2084209144235101, 0.18233963230751996, 0.14872295768112523], [-0.19809895906242433, -0.49146761721060367, 0.37275458903044817], [0.2635896138142065, -0.11256191823000813, -0.3249227928974598], [-0.22294096890121542, 0.4745476939703723, -0.20584312524276369], [0.32105276669073773, -0.43935596084395234, -0.5454325255635727], [-0.14507198956157613, 0.1072351043214998, -0.38058154476955475], [0.07077581677047588, 0.33930555040503557, 0.21059863977369186], [-0.2537937063948529, -0.2964406135772197, -0.018984005779931475], [-0.2957068204072765, -0.08399489246755314, -0.24554406110725768], [0.34236567875425206, 0.5626537822288824, -0.20731688223299294], [0.019881835404823408, -0.19303799733952262, 0.1790506756747543], [0.3422828891954848, -0.4304419422027715, 0.1801418523437238], [-0.1466449911781537, -0.4143206039610837, -0.07952271363153646], [0.12468570349122066, 0.00891813240807605, 0.44281152503597626], [-0.18179610085648285, 0.7712875840892225, -0.009354191698974307]]
| null |
[]
| null | null | null | -100.996461 | null | 1.06194 | 0.527738 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:01:02 |
360586326569649271967846367024099341895101622583360993550733125604972473797111649177864753875515293094550740666133207140574481911053719710405358328376705
|
PO_3605863265696492719678463
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3844208137403084373014975691832490954276367072158821242249863260400386096572477381456534830165721410067849718063080955466339397227838626263949950074217773
|
CO_3844208137403084373014975
|
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
|
Cu20Zn8
|
Cu5Zn2
|
A5B2
|
[
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"
] |
[
0.7142857142857143,
0.2857142857142857
] | 2 | 28 |
[
[
3.6487812504,
0,
0
],
[
0,
3.6487812504,
0
],
[
0,
0,
31.714387250810002
]
] |
[
[
1.8232581864200001,
3.6427697996800004,
5.832091467620001
],
[
1.83930812483,
1.8010486277300002,
3.9848615631000004
],
[
3.6444419989999997,
0.00520180991,
7.67099212616
],
[
1.8253325602600001,
0.00855150032,
9.48521196942
],
[
3.64832086641,
1.81659055622,
9.459959642980001
],
[
1.84824063259,
3.63457813972,
13.1270821682
],
[
3.6276882551800003,
1.81852205227,
13.1341202223
],
[
1.84186934151,
1.80105921127,
11.27589931149
],
[
0.00588974001,
3.63302765111,
14.9388783808
],
[
1.8318626044400002,
3.63949948582,
16.75070105225
],
[
0.01177948002,
1.8148601474300001,
16.783229562440003
],
[
1.8010274606499999,
1.81157925003,
14.932491214410001
],
[
0.00596911656,
0.00828162005,
18.588971990159997
],
[
1.8046523231,
3.63949948582,
20.395767480110003
],
[
3.6311914069199998,
1.8481400889600001,
20.432407695589998
],
[
0.005508732570000001,
3.63903910183,
22.251300171759997
],
[
1.8343920705,
3.63038176611,
24.0628423794
],
[
3.63594870815,
1.82039004708,
24.08366020258
],
[
0.00051859346,
1.83080954221,
27.69746814505
],
[
1.84087978052,
1.84565824883,
25.90245213512
],
[
0.01027132557,
3.6288894869700004,
3.9996785191
],
[
0.020918366810000002,
1.82575061009,
5.7993089524700006
],
[
1.8312487591200002,
1.80689074181,
7.66702859043
],
[
0.01769038711,
0.01328763447,
11.2945422172
],
[
1.8227184258800002,
1.8466425180500001,
18.57121810181
],
[
1.83025919813,
1.84924077712,
22.24240999816
],
[
3.62692094853,
0.00632895692,
25.87496138997
],
[
1.82244854561,
0.01395968926,
27.692679093200002
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3699186933596664066425668904669453808990030337895013352122630409804121795348278585095467554812752504308886174468698890038278190890622766804297273586274864
| 1 |
VASP
|
DFT-PBE
| null |
[[0.08386119504345697, -0.02068093462422894, -0.0582972191145466], [8.212107164675921E-4, 0.03444508443492903, -0.01853406252576169], [0.04904690002967777, -0.10648794140914701, -0.1539731526812092], [0.014177069162812469, -0.1555656946905393, -0.08774716209689817], [0.049736984426358745, 0.10934392407618584, 0.171474659716259], [-0.17294481716045487, 0.013491098533026767, 0.07935610607227817], [0.18358096146816666, -0.00979796430280119, 0.04481177701100082], [-0.08426794374522646, 0.19093791933948903, 0.24517176520323603], [-0.05519492465465368, 0.03516499364160068, 0.11764087768307663], [0.005290818448174737, 0.050651783339693654, -0.12686599994571196], [-0.08699691385937393, 0.019346017266714935, -0.34090477728557045], [0.1432789014161018, -0.0023571884309877534, 0.022915224269220606], [-0.07025902480425801, 0.03796904000158676, 0.043422866462986445], [0.08605897500725315, 0.20731276846609764, 0.13555273296592923], [0.06259970506613353, -0.18436103451568156, -0.13635183218533478], [-0.02652608316154085, 0.17968265311403964, -0.1152790612643317], [-0.13872701834648934, 0.18462585825956435, 0.048769734985109184], [0.15001570892796276, -0.03638112598001386, -0.06829881487866349], [0.026949801151753307, 0.01659287877205777, 0.03375294315480042], [-0.2015200704567004, -0.12197216000293044, -0.08074913038718781], [-0.013589828938513165, 0.03967522482139858, -0.6535135232029117], [-0.10288788115492685, -0.06318283152353758, 0.10140795351435468], [-0.02107482780445072, 0.13529973630187037, 0.24563302131636783], [-0.018956237853388427, -0.18350794210577565, 0.050503173510602135], [0.030526207246325696, -0.15333397614985717, 0.0426170823723761], [-0.07401386553791259, -0.24077106306702462, 0.07592676714421155], [0.22462195689879372, 0.02837316449751555, -0.2843517953346169], [-0.04360592908982581, -0.004512802284107444, 0.6659093313000737]]
| null |
[]
| null | null | null | -83.016675 | null | 0.667351 | 0.230114 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:41:33 |
10910418927119112963354072442949298477056230051708427639289510890999397480424327137725024744020975204750059872926030378186066057885997640026758595398403858
|
PO_1091041892711911296335407
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3853454924352728354549011145667026703882635413071310741750281804252643026264922325819831934065883457082794347372268554071462501830843794285617795167568322
|
CO_3853454924352728354549011
|
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
|
Cu59Zn9
|
Cu59Zn9
|
A59B9
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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
] |
[
"Cu",
"Zn"
] |
[
0.8676470588235294,
0.1323529411764706
] | 2 | 68 |
[
[
14.574095507620001,
0,
0
],
[
0,
3.53473831513,
0
],
[
0,
0,
21.85059676382
]
] |
[
[
5.60226989652,
3.40777816929,
3.77414857347
],
[
12.93047174562,
1.84527194962,
3.76196162716
],
[
2.12153938601,
0.0706980472,
4.83464044855
],
[
9.617389800480002,
1.7803895576500002,
4.438059329440001
],
[
7.83148092672,
3.3669415802,
4.89186035756
],
[
13.260260143790001,
3.52616035596,
5.57068861316
],
[
0.32766110663000003,
1.8458593360900002,
5.186008684780001
],
[
5.8993286972400005,
1.69228158715,
5.58563257164
],
[
4.36184196613,
3.4900016915500003,
6.1584613823700005
],
[
9.9114322923,
0.12330882454,
6.4645320674
],
[
11.651599106179999,
1.79219020475,
6.06570194604
],
[
2.65780735781,
1.84114966079,
6.684177564790001
],
[
0.93000741042,
0.060167424899999995,
7.11166791247
],
[
6.42518246568,
3.36931758493,
7.426390641449999
],
[
8.17955768201,
1.6934722354,
6.75184871955
],
[
13.79878240961,
1.75558173989,
7.45076982584
],
[
11.792148517380001,
0.12334057516000001,
7.9264893653
],
[
3.1131694580800002,
0.01899216253,
8.298447878600001
],
[
4.8522514591100006,
1.6596895757199999,
7.89030953381
],
[
10.06913233007,
1.91743052534,
8.24723942031
],
[
8.60786825404,
0.1229807348,
8.95374892478
],
[
1.31614257555,
1.89917921061,
8.943350596730001
],
[
6.80895220962,
1.7835487443400002,
9.37317990675
],
[
5.13974803144,
0.01820898057,
9.832061034070001
],
[
10.62423900307,
0.12735173682,
10.188689289680001
],
[
12.32816777599,
1.9188910538600001,
9.65065915847
],
[
3.47396233668,
1.8331220457000001,
10.22677945014
],
[
1.87493232047,
0.010969839209999999,
10.6938204868
],
[
7.39167133848,
0.02318853614,
11.22963865815
],
[
8.9259988829,
1.84439880757,
10.65893184719
],
[
0.13967097738,
1.8304708689300002,
11.02560917403
],
[
12.74113750679,
3.44896930697,
11.68639249393
],
[
3.87968763435,
3.42354764389,
12.14803063342
],
[
5.52986789938,
1.81479135442,
11.60582000391
],
[
11.18185926682,
1.93717941098,
12.15713247782
],
[
9.46474869483,
0.16772794192,
12.398050890610001
],
[
0.41032913757,
3.38089068592,
13.09832139825
],
[
2.1400923316300005,
1.64871973651,
12.69254847465
],
[
7.77036098322,
1.75013121679,
13.03964096072
],
[
5.970418335420001,
0.06287151937,
13.30445171506
],
[
11.67118923872,
3.4811379768000004,
14.07648920744
],
[
13.35203001913,
1.61241819431,
13.35623168451
],
[
4.2859685678699995,
1.7019919851,
13.94472942621
],
[
2.60395830629,
3.5086604725700004,
14.38069189766
],
[
8.0576723436,
3.4503875013300003,
14.89741736285
],
[
9.8899477061,
1.91073114452,
14.45805757506
],
[
0.79749090608,
1.7196612051300002,
14.90331239463
],
[
13.84396883364,
3.43555996179,
15.28798173947
],
[
4.77246744282,
3.4234312249500003,
15.88059118646
],
[
6.3765193487600005,
1.68566158288,
15.42274195429
],
[
12.11005160013,
1.68052856598,
15.70633849213
],
[
10.246570669939999,
3.5063903032400003,
16.15668928621
],
[
1.33291748645,
0.13443741685,
16.54776167275
],
[
3.07911162636,
1.6379615681,
16.240971307
],
[
8.3603086699,
1.7368118316999999,
16.83056973686
],
[
14.09087753007,
1.78370220567,
17.21893802893
],
[
5.01221108267,
1.77984979711,
17.752560115730002
],
[
3.4649716194500004,
0.0114302232,
18.14253181411
],
[
10.60505104505,
1.68566158288,
17.86812178899
],
[
0.09947998423,
3.47252826701,
3.24237860617
],
[
7.3507077469099995,
1.68693160768,
3.28990928431
],
[
11.03361033027,
3.4711418232700004,
3.74650965876
],
[
3.69488844241,
1.79738143112,
4.249222516990001
],
[
14.03680093244,
0.00401116166,
9.34687980985
],
[
6.50165912572,
0.07988985169,
17.73576932952
],
[
12.39964900515,
3.52619739835,
17.57972032399
],
[
8.82307924817,
3.2493478672600005,
18.61736762798
],
[
1.73948946732,
1.59682863989,
18.53819745701
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
239814434653885073639080395877252904539402028345995684562822743500714483386064437033817788199246378933501300742898069292392749432611358601821139837470637
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.34193476167197284, 0.3265096784773089, 0.11989779304599225], [-0.6155557960602869, -0.5744726345189833, -0.13477214569755241], [-0.29960101499450825, -0.12836701064162234, 0.08937107157880465], [-0.46028474992362106, -0.5973904298925135, 0.5721725246036674], [0.09237514985407308, 0.8053783703502967, 0.648984780072085], [-0.0668302000970533, 0.5395308127314509, 0.3211047029977905], [1.0362753644269578, -0.4666816574457606, 0.05683477498327933], [0.8387132519443657, -0.11283394106595762, -0.26477386445918133], [-0.5289224363502821, 0.10543995929257785, -0.6576833401721263], [-0.3770838144668544, -0.7396995107630562, -0.6926117922172491], [-0.28770862912115447, 0.22029067457893992, -0.16958489804874588], [-0.621820548820916, -0.49303187707252877, -0.6007827449185227], [-0.20419864692638087, -0.0359450666891156, -0.34729757104081477], [1.057290542611427, 0.6435453517948189, 0.009503829969789629], [-0.6180024589212466, 0.2571047745246806, 0.16028984174889105], [-0.5689817841555262, 0.27008576596269435, -0.022595893113975536], [0.884874344497014, -0.10953572845767764, -0.024571015444565407], [-0.1280168262346628, 0.08988117867381772, 0.9322813941980661], [-0.42938573255241186, 0.29871655511202594, 0.49143265019199395], [0.8018852680353534, -0.23650662945921888, 0.3233785876491491], [-1.1659083868305984, -0.25314681655057225, -0.8987202554247575], [0.27026265793919074, -0.6426284959980363, -0.6008387949924707], [0.35839959944941546, 0.03163795274977149, -0.2558259072411146], [0.20170107620009214, 0.06631803611859263, -0.16547473069951268], [0.6909405744160471, -0.05786115982364833, 0.31439000698299163], [-0.2537350852165953, -0.650639542805706, 0.4420026556201945], [0.001657848058792434, -0.5593776811176645, -0.1081056802407106], [-0.4776237631663078, 0.4234737353030518, 0.22131860208189466], [-1.114660107291091, 0.1338810009438653, -0.32723061612570437], [0.6782773714706927, 0.19886669080925345, 0.22193361023273703], [-0.688753593090351, -0.44014683252956727, 1.0593191439116554], [1.1511723595908916, 1.1344190439099184, -0.6920327795267404], [-0.5692764327093996, 0.6206856633786844, -0.18058613916841257], [0.6309608246413364, -0.47295977994879934, -0.03602219981840186], [-1.0098521254377986, -1.29810428600999, -0.10741611006489153], [0.5014188193302536, -0.5594306458664411, 1.0840485393816885], [0.3394906699153226, 0.3820506737720269, -0.8311963713849898], [-0.16197597195508845, 0.2889108774962961, -0.7636143803878266], [-0.25228292550256626, 0.4691128936808632, 0.1646787168052786], [0.5139149004954877, -0.47203161129305476, 1.0539290808371324], [-0.23929782029765725, 0.2938437982245827, -0.8277104681621134], [-0.18692288284970882, 0.39741559312584757, 0.34476863284194964], [0.3849369954699183, 0.24839695844912507, 0.25245364682871985], [-0.05047283447974955, -0.4796497933622266, 0.4404929031696316], [-0.055182069133105985, 0.4869049355028911, -0.04935388988423704], [-0.38331360020887373, -1.1553740582535443, -0.46687449026897626], [0.7539516561717072, 0.10136373052023058, -0.42918775752057714], [-0.8407156279806367, 0.3349480428212245, 0.23378074467024285], [-0.28560803690025893, 0.2708406421879757, -0.3685117526988426], [0.07051613523521218, -0.029532218320256907, -0.4285059006576867], [-0.22574192993603004, 0.2577110409208705, 0.3366367441317314], [-0.20264981369031299, 0.246422864560259, 0.3831896729811538], [-0.25844174876564224, -1.4612033163274862, 1.1289713880988617], [-0.0041708454109384095, 0.9340004345394257, -0.2840859431490103], [-0.03143792083448915, -0.39322057933439947, -0.25585007562162426], [0.5222108256606547, -0.07456716718532594, -0.070444144314545], [-0.3577126003779059, 0.2844947487342274, -0.07415270517062783], [-0.1929937743453985, -0.5284287843228501, -0.11775297783097265], [0.18463408579335489, 0.06967384146340634, 0.2653888726100237], [0.02119618392786108, 0.40317949476697795, 0.32981354751506986], [-0.2084836493686629, -0.3634189092825026, -0.2575269498523073], [0.7355317506772893, 0.5767984554773946, 0.11632190117228178], [0.309625750697411, -0.07961373072409422, -0.16663584140570167], [0.3188606431564226, 0.696056557771173, -0.20495095204735275], [1.118565100516423, -0.5061974737999676, -0.26698604260711095], [0.01045719544776766, -0.1846798514500647, 0.18634592704264769], [0.5088385121467288, 0.6094653641718447, -0.01993994236221905], [-0.2233950259222805, 0.6393205131933801, -0.13483076687580997]]
| null |
[]
| null | null | null | -219.225639 | null | 1.864533 | 0.805836 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:49:16 |
399860945035524391058086430775842292424249589406250884666508586271135429438031742708864092997679020934085880206331685678588767848556650439315651965878718
|
PO_3998609450355243910580864
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3854811536488510765497579911202035224434576164037581103931033978434017910584442417306028584907492481631716057769354372487432923990724959842457358504828154
|
CO_3854811536488510765497579
|
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 |
[
[
7.30155249538,
0,
0
],
[
0,
7.30155249538,
0
],
[
0,
0,
7.30155249538
]
] |
[
[
0.00638187462,
0.09259009969,
7.09691974948
],
[
2.0188314220800003,
1.86991043074,
0.1657382364
],
[
1.93571888246,
7.1438312905300005,
1.7603125822699999
],
[
1.8385725688,
1.62032939046,
3.5661608453900002
],
[
1.4518500172,
0.06268101565,
5.68629791235
],
[
7.211518320600001,
2.26794149483,
5.61474789018
],
[
2.0738817053900003,
5.1555492566600005,
0.23513979995
],
[
1.40393833162,
3.5120419136,
1.85489238748
],
[
7.017738994969999,
3.75932103393,
3.27670102639
],
[
2.23924951789,
5.57864214347,
3.5410408132
],
[
0.09245251367,
5.3811479953,
5.42445054921
],
[
3.63037118257,
0.08739887332,
0.26838799086
],
[
3.96704946528,
1.36184230127,
1.93569242361
],
[
3.56236135453,
7.06095158879,
3.8417297681400004
],
[
5.56966200978,
0.24650123014,
5.97154019066
],
[
3.66884764224,
2.27076200824,
5.5065100266
],
[
5.69196010625,
3.77162969095,
1.73910845988
],
[
3.80483025593,
5.7152174354000005,
1.96682919829
],
[
3.94091870502,
3.6245978615,
3.63986990972
],
[
5.447041115339999,
5.6738199186900005,
4.13175051476
],
[
5.61607083268,
3.71053091453,
5.87587028083
],
[
3.64617769956,
5.29038884803,
5.3676116476399995
],
[
7.114409049330001,
1.9093182419299999,
1.6960122850000001
],
[
7.21070867979,
7.2531275081099995,
3.3242422880699998
],
[
7.24842841635,
3.65876152862,
7.214222415070001
],
[
7.20234239142,
5.28920878332,
1.66520889183
],
[
2.08248083164,
3.82363191474,
5.6184521291800005
],
[
5.25354754529,
1.7275882765900001,
0.14900036788999999
],
[
5.71461946539,
7.29112770848,
1.71877747954
],
[
5.54469014715,
1.9511814344,
3.8269075203700003
],
[
3.48272021603,
3.59068819934,
0.0505893212
],
[
5.25920973919,
5.61771128138,
0.45601827975000003
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4558986307337149413438959829403400999280260224830359173056463172455130634539110986055343780692535218599294057878616367638319988669643718991371747649615767
| 1 |
VASP
|
DFT-PBE
| null |
[[0.4015648412605858, -0.42649992507538237, 4.663386207087815], [-1.268691366929696, -1.0664215624563333, -0.2888028911152954], [-1.790384886403271, 0.7293585292300798, 0.21997802829489968], [0.09358973952990055, 0.5394428809640646, 0.3655899497614795], [3.74160057490216, 0.14313183424959602, -3.1925510197959244], [2.160418732853362, -3.496011776579917, -2.4515515586939642], [-1.9399398534389636, 3.4717878602171397, 0.15482264554508177], [3.2698666974881503, 0.1470419696835469, 0.3994457370886616], [2.1167315568673546, -0.15087702887165919, 6.39118115862133], [-5.169967803871629, -3.7220576110453347, 0.25739993729941596], [0.43708156197173176, 0.16363793378077615, -0.03217479932960378], [-1.026408494528661, -1.9164060214728673, -3.8772196423592757], [-2.165809824369609, 3.065496815014754, 3.575254754062575], [2.4907562714267164, 5.06963097241263, 1.3309701981779987], [-2.296617327221848, -2.087764467274335, -4.654282955169452], [0.5461925439974731, -3.324875988411655, -0.7577795162677528], [-5.731687246794424, -2.0207959417654284, -1.9342479427185006], [-0.6807425462826812, -1.5806959033342949, 1.2560980980215612], [-0.7681333533222768, 0.6148698254305012, -1.2705389624865326], [1.1227184624180564, -0.13682902914518572, -1.368329886458224], [-3.5423446189004424, 1.685348076266429, -2.0011578470491496], [0.8377655428958687, 1.5102599865535402, 2.2932275833001485], [1.25986219473073, -1.5332461733017044, 0.39999183964400825], [2.061081546749912, -0.24113667409984144, 2.8739109773892606], [2.5299712685767073, 1.3534622186778686, 2.278789289939487], [3.0549511735787385, 3.893099296795867, 0.15850292425375961], [-4.175713539838096, -0.9820692864897537, -2.5135912772414795], [0.5646026792955149, 3.349365756960039, -0.49488564327970835], [-0.14742506422566862, 0.41142965427543504, 1.155523182303498], [-0.22628083339931, -1.2363329907523908, 0.2675609415307244], [3.7496887548391165, -0.445471589554628, 2.8300443383224474], [0.491701587702772, -1.7798716408815554, -6.034563334458426]]
| null |
[]
| null | null | null | -78.621118 | null | 6.734279 | 3.729111 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:48:22 |
2651139524689265454731786949770169968625853301689640537731277558833040109332438559908092189104741727860577975416995137129155847745295623040286945232179701
|
PO_2651139524689265454731786
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3859888712034205005707667966160956936527639284034896419398328595195959895795820161192605754030417180685141343785442690891872168271245119853635743106563719
|
CO_3859888712034205005707667
|
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 |
[
[
7.526489762770001,
0,
0
],
[
0,
7.526489762770001,
0
],
[
0,
0,
7.526489762770001
]
] |
[
[
0.19404920590000002,
7.38528946386,
7.476127987680001
],
[
1.6591286481,
1.9244209535099999,
0.17599897843
],
[
1.71239031315,
0.05974937507,
2.10336215606
],
[
7.19171122549,
1.77139884042,
1.66906130039
],
[
0.09499785504000001,
7.34230970792,
3.80022112426
],
[
1.7357693530100002,
2.13173133503,
3.69759782865
],
[
1.86161822715,
7.5231083217400005,
5.56410035951
],
[
7.52260031182,
2.03640009848,
5.53831885607
],
[
0.05203926618,
3.74819773339,
7.36395833899
],
[
2.0154393975100002,
5.58042017819,
0.04690095751
],
[
2.16854088715,
3.7257976709800005,
1.98348239848
],
[
0.13259058912,
5.7561492763499995,
1.6777874291200001
],
[
0.03293068471,
3.9858775829399997,
3.71819868926
],
[
1.96627885421,
5.6129275213,
3.77391044382
],
[
1.8603217435,
3.81500103787,
5.618547381040001
],
[
0.06073893606,
5.6978604298,
5.56169789593
],
[
3.61716821642,
7.50827019866,
0.22203208566000002
],
[
5.60940849425,
1.69369978151,
7.47623911485
],
[
5.60459827532,
7.35953971104,
1.76728184336
],
[
3.785732258,
1.94771003328,
1.9540019478100001
],
[
3.74790139427,
0.07041229162000001,
3.95421163126
],
[
5.64433946802,
1.8954008868299999,
3.81339233979
],
[
5.83456801598,
7.48756879442,
5.5263806229500005
],
[
3.94789854965,
1.76571018767,
5.638042261720001
],
[
3.7135578069700004,
3.63363091289,
7.48050957324
],
[
5.51658026491,
5.56398923234,
7.5137101382200004
],
[
5.6046511930200005,
3.68181777051,
2.07808866254
],
[
3.8062219914399997,
5.62590823311,
1.94748248717
],
[
3.8555095372199997,
3.90221999101,
3.88192076129
],
[
5.65297034489,
5.7031998257300005,
3.6521309408100002
],
[
5.4568203063,
3.72394025971,
5.54807158818
],
[
3.71179035579,
5.817168676220001,
5.72757901012
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11204289985451057405451142202938517450549599477427063807307360622007471499195769301820244236347251245600408507312831885550674808559885271368677838239705391
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.5124617123397348, 0.5453805892565199, -0.3236177003499365], [0.7336846693413145, -0.21557064128748343, -0.33459580153081725], [0.9654352700487434, 0.34145190828264094, -0.6577368191417647], [0.8484073436330614, 0.1652227624771776, 0.9507054134593794], [-0.6083623604230513, 0.7404605576386805, -0.27669967468855916], [0.26294272396992574, -0.8567654895225194, 0.30527904175169995], [0.04084919104913528, 0.45499495991717015, 0.3818547556236398], [-0.03821483757357894, -0.4532049570968673, 0.19857975556830862], [-0.5493364903471807, 0.41864160186369936, 0.48072554340533885], [-0.20529907957086466, -0.10505017987925133, -0.0785117554170247], [-0.8923804264182897, 0.6777328115779317, -0.5406147903083536], [-0.5055089320658723, -0.9739605377183215, 0.6900113773185786], [-0.20933982710374027, -0.383143907324444, -0.15573590179583094], [0.05000695037886061, 0.1478806639093194, -0.10266676618430627], [0.3298767966810846, -0.11947098973060837, 0.10031883372883287], [-0.17197396817317198, -0.5879935578620007, 0.6339093670635187], [-0.024196148436234237, 0.32772581081572205, -0.4262047623006469], [-0.21548888017044002, 0.30669572022625735, -0.34742098404767274], [0.1363477184184395, 0.42890082227963233, 0.28088800360880245], [0.138224110343543, -0.6979206083955907, 0.0016881870896450252], [0.09045093538881213, -0.23862676207286693, -1.0300661475194146], [0.24846586404462076, -0.3025156188398046, -0.3400167178570548], [-0.37338296692370015, 0.06497283434384045, 0.44464883617557466], [-0.8409202878836762, 0.18664880313031168, 0.3723005320093832], [0.199721840102607, 0.059235157966667375, -0.013504982496298293], [0.37413372938208633, -0.06184020085309495, -0.10708186650465111], [0.16510706278324822, 0.43864376495020924, -0.776613369556007], [-0.18379693423016813, 0.06373870427526047, -0.11991990454305432], [-0.7265107740968315, -0.35964298549350976, -0.3809795517166718], [0.08869898491229049, -0.03129085366798338, 0.41651067061195124], [1.0605393900169637, 0.4470116810360434, 0.8505012509827521], [0.3242825879243839, -0.42834392108618563, -0.09593612932278822]]
| null |
[]
| null | null | null | -115.539667 | null | 1.431054 | 0.723183 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:04:50 |
11615025246608032554658913698389870253935475355648183704198003572756086592415583678053563842308205066810909313973223774345281976073401310955404308043399049
|
PO_1161502524660803255465891
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3859994855569443466023151136680135995088014221206362946314907386445918112994229958645371283826746201798924266245671621259552335759137819045527293204369130
|
CO_3859994855569443466023151
|
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 |
[
[
7.523907379010001,
0,
0
],
[
0,
7.523907379010001,
0
],
[
0,
0,
7.523907379010001
]
] |
[
[
7.52202880066,
7.49803062371,
7.4119123587299995
],
[
1.7891103946100002,
1.7349597122,
0.0684225861
],
[
1.95920904949,
0.00838216368,
1.95990227136
],
[
0.01066820832,
1.7369705848,
1.87031260526
],
[
7.514297524690001,
0.09525186,
3.7554580418300003
],
[
1.81067964913,
1.8201413338899999,
3.77473066817
],
[
1.917737448,
0.07834994662,
5.602629736880001
],
[
7.3171420498,
1.97440172116,
5.52585144595
],
[
7.2774008571,
4.06047037286,
7.4979777060099995
],
[
1.95105972369,
5.59095080049,
7.28323767941
],
[
2.0883388210300002,
3.80332739325,
1.83196843984
],
[
0.09944823361,
5.581250986080001,
1.81054735488
],
[
0.14332229868000002,
3.8985898367900003,
3.71919883379
],
[
1.81291806784,
5.66217802469,
3.8468574932700004
],
[
1.86443874056,
3.8482598123200003,
5.54168971356
],
[
7.4757893144,
5.64021188742,
5.505049498080001
],
[
3.7596808742900003,
7.37110752026,
0.06374995319
],
[
5.641471328680001,
2.04051180377,
0.08860010511
],
[
5.9030223527,
7.3463526202,
1.83204252462
],
[
3.7690896413500004,
1.8182997979300002,
1.7605507119200001
],
[
3.8343583325300004,
7.36300052862,
3.89854750263
],
[
5.5614809333599995,
1.72635000241,
3.7364500039900004
],
[
5.62807256704,
7.4093299749699995,
5.76600255209
],
[
3.9175026227700003,
1.75544944564,
5.8020712564100005
],
[
3.82942111112,
3.81264090845,
0.04463078818
],
[
5.53711762428,
5.641762376030001,
0.04690095751
],
[
5.59921125346,
3.8112491729399998,
1.99497083115
],
[
3.62721199588,
5.90376849227,
1.94611191874
],
[
3.8318817841699997,
3.62014748293,
3.77222236919
],
[
5.72599147912,
5.64901210093,
3.76702055928
],
[
5.502990999550001,
3.9991122997099997,
5.605767756490001
],
[
3.68429961064,
5.60660914792,
5.72719800268
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
662783571425747542333262701388923518487234652765230553821492276743266906480184660737442577512473017825619035163391945631553175343475928647082983844727921
| 1 |
VASP
|
DFT-PBE
| null |
[[0.13542777729648553, -0.07955973753359386, 0.09537305747899862], [0.2766785916332209, 0.5155928031678946, -0.338478683259087], [-0.7587925313657122, 0.26442265161049794, -0.0877610460601697], [-0.035783087117614486, 0.6732565189750198, -0.02572904082558295], [0.05025017684654325, -0.4858518111777029, 0.2729129522614663], [0.4054106990867982, 0.4537289481551519, -0.025228189706084245], [-0.21776173638007482, -0.08569902040391732, 0.1664219255271478], [0.3481696896226113, 0.05733305499846849, 0.43069391042510663], [0.877430483300029, -1.1645672988227413, -0.2364516078269947], [-0.8763233657843406, 0.1718330716570091, 1.1094381944384122], [-0.542250526870084, -0.11445579366441648, 0.1436059458842755], [0.2626408763239856, 0.250528918142597, 0.27916484950054765], [-0.5508575556567055, -0.8219985028280357, -0.2811826521626759], [0.559464584443327, 0.3635248387800557, -0.454232884599822], [0.053867720610068295, -0.8737044389346413, 0.3176645654316238], [0.208859030597856, 0.2899598880545891, 0.5984625803895923], [-0.06404003770033875, 0.8614742099550139, -0.3607938117824606], [0.379901744790112, -0.4068309771073889, -0.15073767501808202], [-0.8691402145643431, 0.5122097441173997, 0.0952990096748838], [0.05112383809092549, 0.020585803764775902, 0.4089377399786274], [-0.1647789898733507, 0.5871836600044951, -0.119702903339329], [0.032494130484848845, 0.2686829714514084, -0.15859394134631738], [0.04098803068185053, 0.2776545828291229, -0.33439062740691583], [-0.4141087449659775, 0.3840057414890023, -0.2850166829090644], [-0.30397394920417664, -0.26176567241701765, -0.10408910108834468], [0.008409053754786809, 0.27314795119535834, 0.1130488853862353], [0.1479187162531006, -0.12595068681151514, -0.14716486846954302], [0.743980399438443, -1.3986730310777105, 0.12069586382367399], [-0.40790467026705357, 0.19391063014218102, 0.013257128040858481], [-0.30409890487362035, 0.11592183734171711, -0.33416899821543333], [0.47295360929845637, -0.9422886463916641, 0.06184688572429975], [0.4538446478490812, 0.2263857344551393, -0.7830997515081186]]
| null |
[]
| null | null | null | -115.816963 | null | 1.588824 | 0.692011 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:08:07 |
11717439153641994461693362101667370179357049431897630747375409689081877570613867842222646582653511174134989401768762030767182687908442055304926623420988372
|
PO_1171743915364199446169336
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
388612770409597352061430731035017073102782834273588081025673773893867839734772276766395428735464576643632285701484664159658523160834138746255240273058174
|
CO_3886127704095973520614307
|
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
|
Cu48
|
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
] |
[
"Cu"
] |
[
1
] | 1 | 48 |
[
[
11.61748306499,
0,
0
],
[
10.45573317096,
5.063943426190001,
0
],
[
0,
0,
17.26835257719
]
] |
[
[
10.47336005683,
5.0430409346900005,
4.00032940681
],
[
11.02232827663,
2.5147126052399997,
4.013320702160001
],
[
16.25567184406,
5.05823889813,
4.01092882212
],
[
16.835861506860002,
2.5393193357399997,
4.006182104430001
],
[
18.566810057399998,
4.25798039634,
4.82660754169
],
[
7.56262196833,
1.72848787749,
4.84474243748
],
[
12.79067905753,
4.25520221709,
4.84830909046
],
[
13.37018079023,
1.72965206689,
4.83319050357
],
[
15.08628063415,
3.4588596251,
5.70104078357
],
[
4.0692123769,
0.9209002742500001,
5.67393104586
],
[
9.297708683009999,
3.47300981808,
5.67524869659
],
[
9.879200121230001,
0.9105495721300001,
5.70181867376
],
[
11.63935924217,
2.67103149104,
6.53800829385
],
[
0.56542033273,
0.11140763381,
6.53716161065
],
[
5.80623058763,
2.67168237875,
6.53147824967
],
[
6.36908970368,
0.10884112536,
6.50293973406
],
[
8.11785035204,
1.84223976541,
7.37377986411
],
[
19.173019353289998,
4.4161408181,
7.38846981763
],
[
13.944501880099999,
1.87309078451,
7.38469149385
],
[
13.366148461489999,
4.37721984975,
7.36164054373
],
[
4.65797999887,
1.06340764035,
8.20319072683
],
[
15.69710964525,
3.57997765686,
8.19250135143
],
[
10.45645814345,
1.05761844397,
8.19411004951
],
[
9.85349799434,
3.5760511635200003,
8.205910696610001
],
[
1.1461709231500001,
0.27380147157,
9.06473850876
],
[
12.196868378749999,
2.79227123351,
9.067410852610001
],
[
6.95233800954,
0.24716799316,
9.03380811311
],
[
6.3881189086,
2.81461837822,
9.08055031752
],
[
19.73833914239,
4.53623753825,
9.89340852368
],
[
8.7105180085,
1.98402745079,
9.89047159133
],
[
13.91748210248,
4.55456822953,
9.89429224927
],
[
14.50474157,
2.00918981714,
9.90795030764
],
[
16.28055903837,
3.71665878419,
10.74116066122
],
[
5.240609167640001,
1.1889178412099999,
10.75635862466
],
[
10.46466038695,
3.7530820371,
10.72886258774
],
[
11.01460229243,
1.17648218171,
10.729338847040001
],
[
12.78527086859,
2.92781992206,
11.59519942152
],
[
1.73721929799,
0.42119843315000005,
11.60831771935
],
[
6.97072161852,
2.9465316207799996,
11.589082135400002
],
[
7.5441589828,
0.41654167555,
11.58476934285
],
[
9.30328091682,
2.13973249127,
12.45140780752
],
[
20.31587233665,
4.64830135154,
12.421038339490002
],
[
15.11305169858,
2.14418816161,
12.44279809773
],
[
14.513377738640001,
4.68388850479,
12.42329792528
],
[
5.8097178640600005,
1.3372726131600001,
13.285888185900001
],
[
16.84914914133,
3.88851959848,
13.29079894846
],
[
11.62156831143,
1.3308219455299999,
13.293381332220001
],
[
11.04318843397,
3.8787086569,
13.274341543759999
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5409814618036741578135159038864651642521180095394806338498135400635256508670613665984544323929008574494541151664459520007412351317737301981775101279336711
| 1 |
VASP
|
DFT-PBE
| null |
[[0.09194217588834627, 0.08067713946652064, 0.62645367878671], [0.16324866858831155, 0.007067965746929902, 0.6180086295715896], [0.09741811384680801, 0.052976061635519274, 0.5379644959860781], [0.11564312963456279, -0.029884973831526017, 0.621427684082418], [0.0414431161446394, -0.01346281638562181, 0.18658863928946842], [-0.11174996348905489, -7.199092066716525E-4, 0.11915988610915382], [-0.13379666872251234, 0.0020707674109048174, 0.07041483372541624], [-0.1131779548225743, -0.07179397407705436, 0.1683759648023994], [-0.005953134918312657, -0.0757807284194296, -0.30940669261023807], [-0.1298669928958089, 0.06291697933793097, -0.15209573231438192], [-0.13948806522211366, -0.151366052911334, -0.14850595647739992], [-0.09485112330416166, 0.097664939860524, -0.2964858650130676], [-0.11179984291266, -0.10576288999385627, -0.05742098676585482], [0.13202466363237625, 0.10049315460101979, -0.038089881904135224], [0.06781287616416012, -0.09737491929440771, -0.02706807194999222], [0.09353471789767635, 0.1266160886068245, 0.06549219741436786], [0.009736772020234099, 0.1432526761521445, -0.02189295319574686], [-0.0324231680059055, -0.18048895142551188, -0.1143087264979107], [0.02510683358267388, -0.1671937710408722, -0.020151801357325277], [-0.013392882348402278, 0.17306771594645098, 0.13944384222798956], [-0.03476184448586456, -0.012047166352788196, 0.10437089412067044], [-0.07748588479751758, 0.07197395137872227, 0.20982473737651983], [0.03824517660443154, 0.052330714453824326, 0.14199592036564054], [0.10868006494346219, 0.04244019039587964, 0.07693206892924233], [0.03660789738011543, -0.0621528471371352, -0.11962011378056175], [-0.08371669898126073, 0.046369866222583045, -0.06266295423214827], [-0.015827203908676278, 0.10997692995719498, 0.059666075048946554], [0.013548177048698592, -0.1685538852206197, -0.16417478036060845], [-9.379388521207815E-4, -0.06790800702361316, 0.011984945628497288], [-0.05152904413010925, 0.07777899068880534, 0.03897177068230799], [0.08377480593865637, -0.0954779585348279, -0.013858766449291217], [0.08968783162974019, 0.0012670402037421083, -0.03494079334580865], [-0.1386509136589269, 0.07582083764665844, 0.03432218564893294], [-0.06284910218415908, 0.035712124638671135, -0.07296896874651487], [-0.03970916339828453, -0.17219971113154972, 0.08392084466343834], [0.06128998453085304, 0.1804519275234545, 0.11782805407681125], [-0.013003102935075768, 0.08078204052234994, 0.19889394451493458], [0.07560075111776168, -0.05063995625986975, 0.1508477182825304], [0.07976594009921908, -0.04708771854580706, 0.2436748682742209], [0.10954189910802055, -0.017981789320072154, 0.20503168472267233], [0.07086786230475747, -0.013013901573175841, -0.22095401949080168], [0.13757876316184806, 0.10503886702028935, -0.07348216116669938], [0.05727391959934904, 0.040685154594186534, -0.1451491226908624], [0.1140130495023134, -0.051497162436670935, -0.10111073385617167], [-0.1084337531506081, 0.023271065105661168, -0.6367175271904001], [-0.11797409280159322, -0.06880275132333365, -0.6790954968619889], [-0.1554859904569435, 0.004090112735618803, -0.6884363188185535], [-0.12752574531154034, -0.07359991774407638, -0.6329955965919076]]
| null |
[]
| null | null | null | -167.050057 | null | 0.705788 | 0.256837 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:04:40 |
12561795786401596234506071400284744482428396949327035041313905119799360000997793780470501792207330385164929698431133571856458224247709023075013291798044389
|
PO_1256179578640159623450607
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
3891368940999738346054685343231583715667755914794137460999366762902802270369465822040227060172852971977680216411542853103686430740223233400382738664741476
|
CO_3891368940999738346054685
|
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 |
[
[
20.67011400399,
0,
0
],
[
8.14276929697,
3.3730906169400003,
0
],
[
0,
0,
18.93294233193
]
] |
[
[
18.1725202747,
0.15295861184999998,
4.15854803804
],
[
13.037137953510001,
0.60358986974,
4.75787803293
],
[
11.967099725350002,
2.98907745158,
5.5066687797
],
[
7.98410086529,
1.2703317226600002,
5.34476178478
],
[
5.4926085468100005,
1.4750808875,
5.78321138813
],
[
19.48618101012,
0.09199212967999999,
6.2484108888300005
],
[
9.44626983399,
3.18306844801,
5.57230789478
],
[
23.58570993735,
1.90330149944,
6.21354870807
],
[
21.06964793076,
2.21300233869,
6.522678036159999
],
[
14.477261408390001,
0.8729303791999999,
6.88069802728
],
[
16.92973750666,
0.57161170363,
6.24015043586
],
[
18.61446773802,
2.5079814738,
6.7879121321
],
[
16.11170924121,
2.758599701,
7.19993992784
],
[
9.71130813444,
1.42993150586,
7.56036767431
],
[
12.142839407050001,
1.1333013385100001,
7.16771834031
],
[
13.73720208212,
3.03976202464,
7.54763038392
],
[
10.96263181926,
3.33083054172,
7.68583024924
],
[
7.11835141798,
1.52996183417,
7.88534056178
],
[
21.08224763513,
0.32694142591,
8.28376850862
],
[
18.69353736536,
0.5799303660699999,
8.585880949689999
],
[
16.1866777468,
0.91857189545,
8.872970055729999
],
[
13.670128897369999,
1.1275174339,
9.27636168283
],
[
15.243700208109999,
3.29405803199,
9.63033876167
],
[
17.76624992472,
2.988262519,
9.336851905700001
],
[
11.35780003578,
1.59516173234,
9.670270458090002
],
[
8.67695231139,
1.78114098899,
10.084531380769999
],
[
2.23786836592,
0.44085206693,
10.158499741830001
],
[
4.7986299537,
0.07986868461,
9.99193069754
],
[
6.24737899368,
2.06403901319,
10.29704886397
],
[
24.501000935399997,
2.4050777143800004,
10.82498229802
],
[
20.41156870533,
0.86692951202,
10.78209250217
],
[
22.099802088430003,
2.7158421994,
11.085189212460001
],
[
19.46638979032,
2.95830051726,
11.60232214394
],
[
12.934869206490001,
1.5884411844400002,
11.67798916317
],
[
15.46132954113,
1.4365515101300002,
11.283418916659999
],
[
6.4716706651299996,
0.26111180711,
12.08415896952
],
[
8.15298770484,
2.599317424,
12.449830860059999
],
[
10.51218048155,
1.99056807851,
12.127842530870002
],
[
22.37791106078,
1.00895003528,
12.740438993149999
],
[
23.72346000222,
3.1915088211600002,
13.095522051920002
],
[
26.40415955705,
2.7470424753200002,
12.57418745506
],
[
19.811270316530003,
1.41770751716,
13.29455081339
],
[
17.19035188739,
1.7201692150499999,
13.71300810968
],
[
21.19790985202,
3.3087903196700004,
13.49817812299
],
[
5.5233113963500005,
0.76623771246,
14.5662319374
],
[
3.06209858581,
0.86855937718,
14.885219833
],
[
7.78380207902,
3.07201007102,
3.56974866545
],
[
22.26914931197,
1.6322993742,
3.90788218491
],
[
24.59587178796,
1.64375076448,
3.74871103508
],
[
15.392647658300001,
0.45610823984000004,
4.12614123856
],
[
17.17144968495,
2.44327900201,
4.44168948366
],
[
19.61624213318,
2.12248132107,
4.05695134581
],
[
10.446297945049999,
1.0602696207400002,
4.801339339939999
],
[
14.63760203939,
2.6852504770300003,
5.0425805507
],
[
25.22266077738,
1.92709858913,
8.257881169780001
],
[
20.06398937642,
2.70985191576,
8.92580837918
],
[
22.793468467110003,
2.34246019997,
8.562247904869999
],
[
17.80973769058,
0.96448858374,
10.944041831249999
],
[
16.97971827431,
3.27636764488,
11.770060669400001
],
[
4.07690131871,
0.6189783369,
12.55079783166
],
[
10.51238156881,
0.05644201882,
14.59062170533
],
[
14.715179387590002,
1.9321310623999999,
13.92773755274
],
[
11.951002161009999,
2.0940274737799998,
14.41317807369
],
[
8.01377181968,
0.63985966132,
14.35279897799
],
[
9.424568285220001,
2.54244148004,
14.654498661000002
],
[
27.44372248178,
3.05001218313,
15.10194956512
],
[
21.38913854451,
1.61858839813,
15.20930899488
],
[
25.03791979491,
3.10711038143,
15.25480234157
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3335238783354510105772894605581977521283911399085529164366311134368553643948493517642868972103910678595268615796162940243018810548121962116366888829135497
| 1 |
VASP
|
DFT-PBE
| null |
[[-1.404749064782019, -0.23086459816236077, -0.042694729722524256], [-0.32676061825792013, 0.24611998847259497, 0.06766015256817334], [0.42152998044503837, -0.10989876838618493, -0.6279793720839919], [-0.022817008084596115, -0.24769658963520588, 0.14795214060912465], [-0.12348705466211235, 0.4092956376985155, -0.07081695443942855], [0.2928127853964565, 0.2829536288110882, 0.13174698436694576], [0.1208568149534513, 0.4581517617884253, 0.5316848308204537], [-0.007331246828226964, 0.053867720610068295, -0.30360473862532644], [0.17820478235691511, -0.5909318158669449, -0.15302081564495498], [0.7567114795375692, -0.7894066703794242, -0.4231009251781683], [0.30524458895395207, -0.20501780075940082, 0.7337864850719724], [-0.16491371573917069, -0.29561374643127114, -0.0035928611621534536], [0.8599911969892701, 0.07717478117606305, -0.05657817877318707], [-1.0617853471653678, -0.7709965350813824, -0.0349747319226946], [-0.6346997245282718, 0.00849184331355405, -0.04448576098455095], [-0.9197385189343982, 0.2327949832779646, 0.15010878290396817], [0.822047353809917, 0.728712667827523, 0.811513539453725], [0.19562092872888812, 1.2241012191101777, -0.1766168683353422], [0.29353063771968047, -0.2226936286666375, -0.04616417787781971], [-0.32843492138429364, 0.08383496977949965, -0.1278928990069429], [0.1465529456438721, 0.13618985261383368, -0.03421008550103692], [0.5933085446906852, 0.37290474152212544, 0.11386495389408383], [0.7626296474372721, -1.0752214240661704, -0.03817884211324536], [-0.5391657159194959, -0.2547167328419783, -0.18466802437024082], [-0.9856055833570972, -0.028463153148349508, 0.030281952336919243], [0.5795407953339518, 0.6644504867148399, -0.23340587766191173], [-0.13754173925979066, -0.11300209128780166, 0.4475788666467283], [-0.819242279008207, 0.15245105892996055, 0.22093293643546344], [0.254645770363035, 0.5793207088050549, -0.18328065648481218], [-0.2601355922847683, -0.27534984492604986, -0.5052986157333519], [-0.038154159511873766, -0.21110411888094774, -0.62666656622354], [-0.5458855541429138, 0.37728590326558437, -0.232517818233396], [-0.10285291413631707, 0.9913602290227135, -0.8141165254567048], [0.16577503568286714, 0.2614129169057485, 0.18557305308719949], [-0.7155157036275077, -0.30702585001960253, -0.1616206453395098], [-0.25611284248205946, 0.6453183853266787, 0.10785114091406597], [-0.22784663592382082, -0.9799913199867823, 0.13036990089875528], [-0.07696086529750919, -0.06925886522784633, -0.2881698852342862], [-0.5474678117350058, 0.06454397414500891, -0.016469979986061683], [0.10599377516085312, -0.7415183099516258, 0.3036870139632318], [-0.33924692922677807, -0.418508932881327, 1.1678891655906694], [-0.7296804314896344, -0.8820142480630799, 0.33996889531689733], [0.21126609845244887, -0.6002844649033335, -0.13889465434747145], [0.20259684894153643, 0.7263883895316973, 0.09297216027474865], [0.029070962207125142, 0.3102335597561866, 0.1180399130719175], [-0.04346914634055819, 1.1221111675801427, 0.22159062491784415], [1.0870001671290423, -0.18935309064308758, 0.1585528036773647], [-1.319303041042161, 0.16201865228662682, 0.04522212525880366], [1.2719602689488472, -0.398742797170433, 0.195402899083439], [0.3349706685391484, 0.3584937018671447, -0.06958590969602002], [-0.6169267088781345, -0.13787701126175486, 0.06763598418766366], [0.5095404236232336, 0.23191206605806805, 0.11092001101793486], [0.4883946333398395, 0.19510002299577497, 0.14972465992012263], [-0.5421137441208164, -0.0406219054281718, -0.22574810058637296], [0.5562424765226095, 0.05090015201599537, -0.2441170982154621], [0.8541774159245347, -0.6983134731340885, 0.08969091695491163], [-0.5961455011858334, -0.30951365054951496, 0.23839279158069865], [0.6085284537614478, 0.8787252914303142, -0.3032658670773289], [0.5371396857235772, 0.8589123616209866, 0.020388857174665015], [0.026493173026378717, 0.04177273171712263, -0.4711486940731582], [0.45711046454306103, -0.11215311264479101, -0.3008798822780742], [-0.5188257097267122, -0.2317187190139905, 0.2659766270551849], [0.9360192656432778, -0.624417364173553, -0.059345201231115766], [-0.4332387894706909, -0.3106907021024231, -0.014175012279364836], [0.26462371196750406, 0.27160168906360005, 0.31183998572878824], [0.6829624377435394, -0.2664497102481405, -0.31693591447029973], [-0.04438908746251218, -0.13804413304187507, 0.18480069335261318], [-0.4825505132442514, -0.3814305234125654, -0.31937897778522617]]
| null |
[]
| null | null | null | -186.382318 | null | 1.424234 | 0.757919 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:49:43 |
5253312186862944195905927859110868152956673035847132830940609417761245142256263378063050206208767118843310982220121852797607351984331917294590589496470866
|
PO_5253312186862944195905927
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3916794879292017394506400304187043774203217704892405332728151487409380876761560338669253190248416783649336903583583940630310933532202900807889681051397674
|
CO_3916794879292017394506400
|
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 |
[
[
11.41639051322,
0,
0
],
[
-4.56655408858,
4.271622579400001,
0
],
[
0,
0,
20.9167263613
]
] |
[
[
4.0255023567,
1.28987952104,
5.151538094999999
],
[
9.74031232581,
1.16525833754,
5.410279189150001
],
[
-0.01918795802,
2.99847034333,
5.74986794536
],
[
0.58804794125,
0.6137924023,
6.427288590140001
],
[
5.80118223905,
3.00167186418,
5.8378277463
],
[
6.30738237371,
0.5920802699900001,
6.33600026587
],
[
8.010448588120001,
2.49301105647,
6.76702022414
],
[
4.07720824137,
4.24551827799,
7.34649020622
],
[
2.37324242606,
2.3427724144,
6.78737766333
],
[
2.89249735731,
0.033391068700000005,
7.08302885323
],
[
4.67012990279,
1.70925758531,
7.66503888491
],
[
-1.27261247553,
1.84657901681,
7.72538093822
],
[
1.2008878249500001,
1.2163980028199999,
8.660542532620001
],
[
-2.76048886289,
3.0869381541900003,
9.103008589400002
],
[
6.87389810283,
1.10012194061,
8.85330054664
],
[
3.0037303627100003,
2.95240019371,
9.08053973398
],
[
9.11867752037,
0.56074240805,
9.74061924847
],
[
5.2508699096700004,
2.4804589780299997,
10.225678761980001
],
[
3.5432686483699998,
0.59785888283,
9.50363791256
],
[
-0.636599931,
2.48581954104,
10.07712819454
],
[
0.9851211949700001,
4.06322209326,
10.77010135135
],
[
7.360719775750001,
1.87107991191,
11.20054979846
],
[
-2.4360504441899997,
3.7635914923200002,
11.54764228453
],
[
9.45238182834,
1.2406713518099999,
12.145437666120001
],
[
3.27531987442,
3.64082242832,
11.52773993756
],
[
4.04642072351,
1.20866143508,
12.126741842709999
],
[
5.543912256960001,
2.99145874808,
12.69954948636
],
[
6.26438145069,
0.5752789002400001,
13.07042847858
],
[
0.06515756401,
2.78239149892,
12.658162553190001
],
[
0.6809978812999999,
0.47949257147,
13.36003117537
],
[
2.34132776119,
2.42882188637,
13.513878804580001
],
[
-1.68305803204,
4.2101216284600005,
14.0010179837
],
[
7.8363176045000005,
2.31450907083,
13.43359736191
],
[
-1.1586277497300002,
1.7146022730100001,
14.47126054121
],
[
6.14815830618,
3.64199190949,
15.183717995159999
],
[
4.51265741113,
1.92561160176,
14.79745053578
],
[
6.92219079585,
1.20569804388,
15.90618218618
],
[
1.13529104403,
1.20314211897,
15.78792171022
],
[
0.018547653849999998,
0.06970848621,
3.8704111615400003
],
[
7.41109213438,
1.83610131221,
4.48184872619
],
[
1.2412111123499998,
4.1473189021,
3.95105773634
],
[
1.85245817328,
1.91129736391,
3.8612087735100005
],
[
3.80905838016,
3.55976838723,
4.50434933223
],
[
-2.12918070189,
3.67758964628,
4.633018719780001
],
[
0.66673126938,
3.4678397587900003,
8.23761898245
],
[
6.24187026111,
3.60636242208,
8.3018875291
],
[
1.82759214605,
1.81436801282,
11.06880060077
],
[
11.24364068157,
0.1263674676,
10.85846861858
],
[
8.451120734869999,
0.16720934846,
14.234041075650001
],
[
0.58335943303,
3.8822118086399997,
14.939598061520002
],
[
2.65907209084,
3.21950757623,
16.75228858325
],
[
-3.14263932521,
3.1806924432800003,
16.48818163432
],
[
3.37118028797,
0.8466884917699999,
16.8510594703
],
[
-0.48309097507,
2.6363174798399998,
16.875851412750002
],
[
9.17245777888,
0.8121014830500001,
17.035498821879997
],
[
5.14542080888,
2.47492907838,
17.162458967720003
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1397499808673158298034131426144793715827258270986192533909904596224436619778054295325082501251488980545026152681382700581643468881761072449993888825421876
| 1 |
VASP
|
DFT-PBE
| null |
[[0.2975965820747896, -0.6449563738398952, 0.11593469286326481], [-0.12542001088202576, 0.1725380684586854, -0.5576925793531909], [0.3828595431878087, -0.10155604912258429, -0.040168876848830574], [-0.2865716867954752, 0.21554801556955946, -0.5547224396548084], [-0.5381485870546413, 0.39440380153765053, -0.13954977172554264], [0.3247618417676825, -0.4988256035236499, 0.09695377240850479], [0.016095112977730516, -0.31104757138058753, 0.37019891134676386], [-0.6729783254887274, -0.04335087554231928, -0.7532636286584738], [0.005235796815950547, 0.7350273000117571, -0.8035554573948318], [0.1679177940144391, -0.4751184791270905, 0.34843297070390833], [-0.08604097727708636, 0.30457455917088555, 0.15463701181393286], [0.9452053071204081, -0.20060475732250357, 0.08293971125891726], [-0.11918096916449206, -0.7623524823927036, 0.7109936453678859], [-0.9436934977863974, 0.05269478282405542, 0.555728769881563], [-0.07673203701395998, 0.18012899682217606, -0.258364615636356], [-0.1513706808990912, 0.16439383844778138, 0.5844973702218861], [-0.24831571155294355, 0.5804355396336722, -0.08889078929378229], [-0.8275315193021692, -0.7219064404993044, 0.0448410876001296], [-0.2195717938139921, -0.05609583960471706, 0.5655956397798599], [-0.21845490610192722, -0.7002196898691827, 0.6642463410326622], [0.5154256813877743, 1.1887742458970758, -0.46045958501666995], [-0.2976875991673474, -0.1476837173192085, -0.9654362984904672], [0.8845385582741878, -0.6595566467720583, 0.21311986465962834], [1.1267021314352603, -0.11866777674430756, -0.21373692969391836], [0.8476612091624324, 0.30822758417388224, 0.28150558286395433], [-0.3365647532110642, -0.4276456091557141, -0.08856117372129906], [0.08190715576820536, 0.6492434331656249, 0.32968499229959275], [-0.31634867424600044, -0.04959608791019586, -0.1093300401129143], [-0.5783765993025913, 0.558336898093162, -0.2903095582406867], [-0.6353954653544338, 0.17584090905472255, -0.3869995353470326], [0.20730608359489283, -0.17372180488279837, 0.6853453372176226], [0.12970192799913635, -0.11830473681580028, 0.3330027453006253], [0.20993375219924437, 1.4414541499050353, 1.6209820225396405], [0.15280381444122967, 0.555302480787041, 0.5059377922647038], [0.6108846137507117, 0.20950489200041283, 0.10580094233763748], [-0.34158303460242756, -0.09250113396524062, -0.7994787144016225], [-0.4154446907652153, 0.4201559823020193, -0.2791170269603902], [0.07961990137443713, 0.40368754497854337, -0.5803033848721617], [-0.01504507397771372, 0.13140605593550053, 0.21311369400928548], [0.46109053401423145, -0.32045884159523363, -0.8582006799481054], [-0.25803808538904416, 0.8969575063101357, -0.12368708657739469], [0.20065772207128013, -1.1154190972832678, 0.27283581913218], [-0.3672529400288911, 0.602951728514052, -0.19772512049581698], [-0.13640479693411134, -0.05721889796712484, -0.2434887203222101], [-0.22443683738850673, 0.9618326386902137, -0.520368886533299], [0.5764883802976639, 0.03570903931349969, -0.1717960477549517], [-0.380602627824893, -0.3902566102863599, -0.07312220656336356], [0.6582947487769353, -0.09851289006181083, 0.03496496172631834], [-0.03537376731153546, -1.3843432383189112, 0.12739101944572034], [0.2854260027151434, -0.9746994730968837, 0.5509655420377062], [-0.3115587069173244, -0.018412192181489418, -0.17080514415405434], [0.3729037130804016, -0.003379973725323408, 0.009099138151467777], [-0.4782274584581882, -0.9033364161021085, -0.11269510143324238], [-0.24938374828312712, 0.07558172494587106, 0.2995027988098838], [-0.06658388830419923, -0.3290828396702981, -0.25019981679097564], [0.4172989711932567, 0.484123514860829, 0.21377498203769957]]
| null |
[]
| null | null | null | -154.77556 | null | 2.179322 | 0.777714 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:19 |
5824444739843454785820529583704743713025758206653497971181741435101935942450018399110381074978247737948962395006461218225410331556736199672123034362998192
|
PO_5824444739843454785820529
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:45 |
3923689306730767121783732015626480444132747386225570466501440402510304220885127878424096718018735418887693769985326863520972492324440950587269564666757851
|
CO_3923689306730767121783732
|
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.