chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cu38Zn2
|
Cu19Zn
|
A19B
|
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[
"Cu",
"Zn"
] |
[
0.95,
0.05
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.0, 0.0, -0.1633309439262169], [-0.0, 0.0, -0.1633309439262169], [-0.0, 0.0, -0.07503819349483397], [0.0, -0.0, -0.019388183377391417], [-0.0, -0.0, -0.019388183377391417], [0.0, 0.0, -0.07503819349483397], [-0.0, -0.0, 0.01394104178719655], [0.0, 0.0, 0.439026859492331], [0.0, 0.0, 0.439026859492331], [-0.0, -0.0, 0.01394104178719655], [-0.0, 0.0, 0.014101992916973853], [0.0, -0.0, -0.0030992091347214635], [-0.0, -0.0, -0.0030992091347214635], [-0.0, 0.0, 0.014101992916973853], [0.0, -0.0, 0.007758050143610871], [0.0, -0.0, -0.0025911589231560404], [0.0, -0.0, -0.0025911589231560404], [-0.0, -0.0, 0.007758050143610871], [-0.0, -0.0, -0.006981062421267395], [-0.0, 0.0, 0.009013777488390997], [0.0, 0.0, 0.009013777488390997], [-0.0, -0.0, -0.006981062421267395], [-0.0, -0.0, -8.361231214629335E-4], [-0.0, 0.0, -0.0020887651410716086], [0.0, 0.0, -0.0020887651410716086], [-0.0, -0.0, -8.361231214629335E-4], [-0.0, 0.0, 0.005033193796358667], [0.0, -0.0, -0.007411979503546571], [0.0, -0.0, -0.007411979503546571], [-0.0, 0.0, 0.005033193796358667], [0.0, 0.0, -0.007963224267512291], [0.0, 0.0, -0.0014531881557529214], [0.0, 0.0, -0.0014531881557529214], [-0.0, 0.0, -0.007963224267512291], [-0.0, -0.0, 0.21246680416500477], [-0.0, 0.0, -0.17710794925846468], [-0.0, -0.0, -0.17710794925846468], [-0.0, -0.0, 0.21246680416500477], [0.0, -0.0, -0.2340527675061924], [0.0, -0.0, -0.2340527675061924]]
| null |
[]
| null | null | null | -141.954665 | null | 0.439027 | 0.070134 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:52:09 |
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|
PO_4212109280771949213071514
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
10979265040038379817014227212598253766153222385252428410644070194112247619895287831605417286613715736764380121369391524432920879251025926207187741362132485
|
CO_1097926504003837981701422
|
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
|
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[
"Cu",
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] |
[
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] | 2 | 68 |
[
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0
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0
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[
0,
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[
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[
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6570875459394846563236848455501652058377456140035274405138575025521909403496110390616920522659850655089841575105042777134470687794432511212001134340641812
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.09260603502106993, 1.041271534321259, 0.2059696235747931], [-0.07050790770142164, -0.27657780434428686, -0.18389977840254979], [0.36688372945004083, 0.009183984593682653, -0.5027105421353673], [0.9589242054952601, 0.3582535607246335, 0.04741990522259984], [0.9914342768268282, -0.03216400069150371, 0.3617949998005961], [1.0196444333111188, 0.014420809851357016, 0.4314055920979877], [-0.5218395581983569, 0.34322597025622464, -0.505667826312202], [0.15080503795099204, -0.33250703638974566, -0.44373146615793024], [-0.40294552427480973, 0.2746818720264309, 0.2410178890807406], [0.34783596028323277, -0.3026318327545959, -1.7074528884572822], [-0.7833933716202682, -0.1792841319460607, 0.1406959700267363], [0.28101398771997, -0.07233699130722954, -0.6996905566022791], [0.16134605139925073, -0.700397610287403, -0.8541943852129776], [-0.33004700378637625, 0.10383816130773343, -0.9847103248365149], [0.09745205242369395, 0.19269501202462977, 0.718548578271043], [0.6887145123048459, 0.07304970142183448, -0.5042845721936686], [-0.4254879384191467, -0.17735888903907593, -0.2906376311505843], [-0.07098973264902975, 0.8387106808400562, -0.10117912523080547], [-0.02541279499550933, -0.3548576461525909, -0.3338897762874171], [0.1308851502023874, -0.1524227767825556, -0.0901701707982102], [0.1519291247551236, -0.3811255904414538, 0.08517194402046128], [-0.30155299738631225, 0.5652655099865148, 0.9771152827061289], [-0.12057605036284934, -0.0012881232590803496, -0.5744844615988072], [-0.1578148967405263, -0.2881380035408479, -0.25834507524360345], [0.5925613817783324, 0.5050024245168927, -0.5877796419834469], [-0.9699892100018034, 0.23369178446113276, 1.2551020522120446], [0.6621154097809141, -0.10011211694234572, -0.21343199672280672], [0.5770468241536965, -0.22036009439529752, -0.36693360887364596], [-0.1910047680515371, -0.24927987566902163, 0.27029865339952436], [-0.709506518635247, -0.42343259763409924, 0.19679798028179626], [0.47953357944743535, 0.1464598716678667, -0.04354216570294917], [0.00469483646922299, 0.07930005599833015, 0.8943601767366368], [-0.47304976859963327, 0.4681795828164996, -0.3997198168080588], [0.43233684607890366, -0.05665788300678287, 0.18338195799460813], [-1.2081701425873959, 0.9588002782675402, 0.7489997092715301], [-0.5012599250839239, -0.3343320062286583, -0.1658166875726817], [0.0762260436858422, 0.2640698960992289, 0.31610184823228443], [0.5044347246853459, 0.13720183927006926, 0.7161044865143928], [0.1064010380834845, -0.8795773553984964, -0.2395168783848302], [-0.1529899623932405, 0.022089899785857747, -0.1111699223568223], [0.8379064394120315, 0.15102306759644116, 0.1942299612974261], [-0.059168823475481205, -0.1882619139741181, 0.3148337795868185], [-0.38943951333678756, 0.019922973073776076, -1.0765871946753989], [-0.2324849080982339, 0.9461591868192479, 0.6367987740865817], [-0.12670402037421083, -0.0739830122861981, -0.0916907218868731], [-0.5471664783099275, -0.23207867361732634, -0.0585877539015248], [0.3607495887883365, -0.7481882687514388, 0.018762890809310897], [0.019772820582098845, 0.02310702865071241, -0.17901005222666355], [-0.030853765935361297, -0.42584583613903493, 0.27026677170608604], [-0.6207483983238371, 0.4242008436017902, -0.6154966606611674], [-1.035607391527339, -0.05033296640531049, -0.4516376119097707], [0.3378209947767063, -0.23671797423346325, -0.23662695714090543], [-1.4756889180074437, -0.08480684720850638, -0.040513919047171054], [0.37913298460155903, -0.18908775267834288, 0.22296308039827747], [-0.195161729499204, -0.06343891351276792, 0.4232407932526074], [0.2889828684169633, 1.1619242035925326, 0.5049288909336398], [0.647801557868834, -1.2686363452974718, -0.2541757724952508], [0.3742936520701398, 0.010223224955599373, 0.4709707736549379], [-0.4561786963412831, -0.0528608761624518, 0.5605696450755681], [-0.29684787649985106, 1.6226948922306572, -0.21496591755387923], [0.7685514148830084, -1.0012281273627341, 0.1527127973486719], [-1.0862041532348083, -0.5508585840984292, -0.09699491007745745], [-0.012933168897856236, 0.39994298866212696, -0.04513007972452207], [0.09426285463813854, -0.5667588073694966, -0.011617791933094746], [0.9378576052246, -0.06784990006621752, 0.8152472971320414], [-0.15676588618223333, 0.9544294009413196, -0.007944198095621684], [-0.1591071337665019, -1.465327881860853, 0.07248817224063059], [0.5608565803165129, 0.43808377843159113, 1.095640106050826]]
| null |
[]
| null | null | null | -186.015458 | null | 1.768607 | 0.833177 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:54:52 |
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|
PO_4640459984384912835780158
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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|
CO_1097964417823845993644562
|
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
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu22Zn6
|
Cu11Zn3
|
A11B3
|
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[
"Cu",
"Zn"
] |
[
0.7857142857142857,
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[
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.1323249686157307, -0.10644680374019434, -0.09755798192124707], [-0.1651800821456392, 0.149919035405924, -0.09518793796871161], [-0.01233975802321403, 0.12928798020530016, 0.0589651920141655], [-0.06447712543296083, 0.08835188583050237, -0.31822403772938007], [0.1256889483928038, -0.021351992849019303, 0.15676691462395714], [0.013822770988957636, -0.04759474031564867, 0.292955738796067], [0.23988300363850895, 0.08111576986172844, 0.12269309765132591], [1.8306262683936303E-4, -0.0957309551988868, -0.12208888813858364], [0.04989176490579315, -0.15531681179337567, 0.24563970618757264], [0.06739995681204773, 0.18107413476636355, -0.2031146693494781], [-0.03564990391438023, -0.10285599946148853, -0.02893675056216707], [-0.18665291689720698, 0.1450817597579524, 0.24079985943529147], [-0.031195208587668426, 0.13736793260846564, -0.17517602148027508], [0.06768380672782112, 0.1556340860651731, 0.22797364847671217], [-0.05520520907189185, -0.1838689251508353, 0.2580206018797393], [-0.00562094824151988, 0.09767213895259072, -0.02811811095000902], [-0.07651400736851086, 0.25544589802416434, -0.05870293937459227], [-0.008654851326778987, -0.20438685176183932, -0.1860497358261885], [0.07228299811672917, -0.11935374737409325, -0.057665755896123175], [-0.06522171724100408, 0.04931583754045583, 0.1253927571763446], [0.04148991024307305, -0.03935075145753443, -0.02193306242297571], [0.06979416914509289, -0.12223286997991796, 0.178844987329991], [0.021963915674690207, -0.15242894743289853, -0.22071902055690953], [0.04681312460554801, -0.06928200516663219, -0.25104108212105763], [-0.17059379937981003, 0.07643070358888171, -0.44079372237384795], [-0.09060468742652272, -0.038269859205803135, 0.27998965976304857], [0.043577132721558935, -0.17701281839901162, -0.023418132272166946], [-0.02488880393722475, 0.08878588823795298, 0.1406831145051886]]
| null |
[]
| null | null | null | -87.691348 | null | 0.478793 | 0.236118 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:33:20 |
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|
PO_1262622608498496741673297
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
10988453860706532619028479608932168685416769386436611122206711286666833180918497471528101221962477960584146871170461350347502842136924935207780903052710218
|
CO_1098845386070653261902847
|
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
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu31Zn
|
Cu31Zn
|
A31B
|
[
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29,
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29,
29,
30
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[
"Cu",
"Zn"
] |
[
0.96875,
0.03125
] | 2 | 32 |
[
[
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0,
0
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[
0,
7.37754760435,
0
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[
0,
0,
19.139443072640002
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[
0.10369752492,
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12.29883020311
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.5310729079947828, -0.8256355869843132, -0.20333681276182253], [0.20881789292890335, -0.09920194601676799, 0.41021455037874577], [0.018992233313722007, -0.3134926915789616, -0.19489073510497829], [0.1669037504747559, -0.11726498223302165, -0.32354982319616454], [0.5676345254973264, -0.4643728057757922, -0.29261995257324086], [-1.3439290781189503, -0.27600290542067335, 0.8796945977550115], [0.12079973643777947, 0.18899776402750892, -0.5657514487010182], [0.007869121849783068, 0.08603480662674345, -0.5990868445159491], [0.7310246048226627, -0.377764642888021, 0.1535828590470208], [0.2950779282931626, 0.14001668426815542, 0.558835692329213], [0.6931897764660341, -0.8269792460964798, 0.08593299089608561], [0.16796510233373468, 0.25744775983957346, 0.6440024941410553], [0.32274558176813994, 0.6405345886483456, 0.1381068679870279], [0.30001084902144914, 0.2871116187004789, 0.1080321466574577], [-0.5485137369681273, -0.45622086245195953, 0.1704806707901902], [-0.38403762318244067, 0.14065380391605983, 0.38361184830878053], [-0.8575095671097006, 0.6668904647045948, 0.14479996672562664], [-0.48244972595531743, -0.5712654390032611, -0.6654547600581467], [-1.0740145477032714, 0.5256375934844117, 0.3508379816750536], [1.314291958742864, 0.6649287121164145, -0.7501963012171907], [-1.117762401750984, -0.3215515609267888, -0.009523884583404054], [0.1291671383027517, 0.2796718712703893, -0.37566662177143506], [0.06919098807407442, 0.37552366837182455, 0.6478267546910675], [-0.25300694847613314, -0.7247495676447955, 0.006982090862991212], [-0.41537681361144335, -0.09393272484479338, 0.11291210263696769], [-0.2932596433254548, 0.45019882193815125, 0.8233807285048452], [0.5316514064644295, 0.7509907724488392, -0.8358295013507839], [0.29839105330643795, 0.48741144305187084, 0.4584428107962654], [-0.556093866693518, -0.8175962580292385, 0.2755406208658178], [0.2277900716290109, -0.07715678344589626, -1.0074635695342344], [0.16190089570924981, 0.3379469788878738, -0.22076375777189558], [0.46146745790601024, 0.08319116526039043, -0.30908376190895964]]
| null |
[]
| null | null | null | -104.241049 | null | 1.652963 | 0.819246 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:57:50 |
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PO_1138109497159031818277527
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1098862363880099692916705
|
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 |
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[
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2023
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu20Zn8
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Cu5Zn2
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A5B2
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[
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[
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[
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| 1 |
VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -81.769856 | null | 0.749999 | 0.242935 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:07:53 |
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PO_8018556252777878747502298
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1099520940840401337774945
|
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 |
[
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[
3
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2023
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[
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu27Zn
|
Cu27Zn
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A27B
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[
"Cu",
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[
0.9642857142857143,
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[
true,
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true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.011591052448275513, -0.023790942397050478, 0.21299593743190845], [-0.14350670125792722, -0.11652810373790702, 0.039824863092213905], [-0.02848320776196393, 0.16797898629700622, 0.1460027293216302], [0.1691786635678383, -0.0607001732022442, 0.024286137087068196], [0.11451492906353594, 0.12839375012644158, 0.17178884866288496], [0.14405897446361673, 0.004300943289001215, -0.15057209590054757], [-0.13895893195520997, -0.06175381174829435, -0.03067276019196957], [-0.02468877202194241, -0.039331211064781914, -0.18201464472279388], [-0.11422490849741965, 0.14629172144602268, 0.07477182708836545], [-0.054651907424478494, -0.21244469266794275, 0.11804402683881277], [0.03004283963613187, 0.160626656413441, 0.1592619142459363], [0.02903805207196301, -0.03498501633993277, -0.02424191409294408], [-0.0066447619775793524, -0.046213028859701, -0.16092593295507163], [-0.09248313623507383, -0.047991204600179985, -0.06361117750150722], [-0.022710050145319183, 0.1264669645568711, -0.0874401722423389], [0.16109408317691568, -0.07761289735040894, -0.209891071867706], [-0.07423600895025699, 0.09049978637069343, -0.02471396884417592], [0.17041793584503737, -0.06452289108967067, 0.1426289262466497], [-0.03434583980858072, -0.03820506737720269, -0.024077877637995324], [-0.13985213359234475, -0.007502996596104343, -0.07134197393943693], [0.0688068650902289, 0.1646797452470024, -0.03419517309604158], [0.11426604616637231, -0.11028186292830663, -0.03411289775813625], [-0.02370403907138797, -0.03677707604368328, 0.05018589923880471], [-0.08138316470992076, -0.0434881725124488, -0.07409099866719884], [-0.10277269568185939, -0.11988905129133982, -0.12236605318315222], [0.05488999168354205, 0.009048744507000763, -0.1208028217629509], [-0.06793011852067521, 0.17931909896467046, -0.04115515246197073], [0.1058569924115855, -0.035589225852675044, 0.3164355775716629]]
| null |
[]
| null | null | null | -98.4588 | null | 0.335565 | 0.179007 |
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MD_7964639482890510039065165
| 2025-04-16T23:57:50 |
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PO_7068988949284520807045036
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1100472046172098058139988
|
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 |
[
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[
3
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2023
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[
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu18Zn6
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Cu3Zn
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A3B
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -70.888838 | null | 1.461635 | 0.780648 |
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MD_7964639482890510039065165
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PO_1114166143587252089705749
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[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1100814437949638664716840
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alpha_brass_nanoparticles
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[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
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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 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu22Zn6
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Cu11Zn3
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A11B3
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -87.658538 | null | 0.564665 | 0.219214 |
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MD_7964639482890510039065165
| 2025-04-17T00:04:52 |
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PO_1725284688532957874192000
| null | null | null |
[
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[
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CO_1101719110152295122364806
|
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 |
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu96
|
Cu
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A
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[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -339.249539 | null | 1.549345 | 0.682631 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:02:06 |
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|
PO_5033756404900946728094028
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
11023700781083277477767829893399968460079650838055239259646441151940999469424587187678101977849513459926666649219251827038958145275258964125368240331979924
|
CO_1102370078108327747776782
|
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
|
[
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29,
29,
29,
29,
29,
29,
29,
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29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 36 |
[
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0
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[
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0
],
[
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[
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4921202491523009618830849123748215820033933152983012768155397365380582256933543208322047757336154698224122651179962419163568939950429396157144974190467783
| 1 |
VASP
|
DFT-PBE
| null |
[[0.10357899399333163, -0.022845804452862984, 0.550523826317327], [0.1433889446805502, 0.12058376367577797, 0.4832169434812847], [-0.09067307880115653, -0.11824714407926655, 0.14180103065897728], [-0.0071661819315543916, 0.09642001115384395, 0.15928865373075554], [-0.03931115645116749, 0.05265775892199802, 0.13037915687426962], [-0.05380190033974403, -0.07589694233422087, 0.05814809506459318], [-0.1080737985472723, -0.01902514344888414, -0.16632165245907568], [-0.07422315342870928, -0.10551297865496884, -0.1008088862102315], [-0.05630101372861848, -0.08865013393040919, 0.0033162103384467762], [-0.03345109550886024, 0.0030719554290403227, -0.11318001170602192], [-0.020785835680058238, 0.1015951299080893, 0.08547790543329674], [0.13188376711621336, 0.023169763595865225, -0.0027202283594950295], [0.03966802572933187, -0.06290515225810708, 0.010815093167655854], [0.023172848921036673, 0.15274776436728166, 0.07524593872304493], [-0.16680810539444096, -0.07533284204870744, -0.16131365548495052], [-0.02891001107734784, -0.07064674733413688, -0.0785487793190821], [0.19119502977044317, -0.07670272642483121, -0.08624975094702113], [0.026981168624329716, 0.16418095101095131, 0.040501063525623354], [0.06564903477724988, -0.027579207486729096, -0.024144212129181497], [-0.010477764282243993, 0.046943222483610825, -0.20156172234651495], [0.0661432010255438, -0.08516114538236122, 0.07783606920447715], [-0.03624382900988434, 0.12024797745295183, 0.1135116841619528], [-0.06598482100007602, -0.1457811001301477, -0.06900175479689216], [-0.10438374964221815, -0.049880966267693075, 0.13901292514571037], [-0.07150806727783333, 0.009358819686731482, 0.14170075759090517], [-0.003727072807111526, 0.08587488393868997, 0.1699427957686341], [0.1275118613482688, -0.021310855180066635, 0.05187717165362118], [0.023001099153159295, 0.008665135744017154, 0.077635008847471], [0.057278033366244305, 0.09964880394576632, 0.18451375811166834], [0.12621911010143128, 0.04321409279305166, 0.13018375294674447], [0.02055186518788995, 0.0987329765907076, -0.2197656550789315], [-0.004697921794394441, -0.06699217966855443, -0.1313227521558714], [-0.015319153697110857, -0.025789204666426223, -0.21282161655972154], [0.06860889005839421, -0.020275214364183274, -0.13897487280192916], [-0.08483975734366851, -0.16419997718284193, -0.5397128469165664], [-0.1381438918890853, 0.0956188550509908, -0.5784748154872158]]
| null |
[]
| null | null | null | -126.548419 | null | 0.602378 | 0.206203 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:47:54 |
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PO_6640841538363884327057904
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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CO_1103123145336074061180207
|
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 |
[
[
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] |
[
3
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2023
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[
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CC-BY-4.0
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{'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
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu22Zn6
|
Cu11Zn3
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A11B3
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[
"Cu",
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[
true,
true,
true
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -85.897558 | null | 0.425906 | 0.210397 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:46:47 |
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PO_3246583864342663903784440
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1105237641989095645623760
|
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 |
[
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] |
[
3
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2023
|
[
0.8089789253415741,
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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
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu26Zn6
|
Cu13Zn3
|
A13B3
|
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[
"Cu",
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[
0.8125,
0.1875
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[
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -100.072472 | null | 0.709392 | 0.285059 |
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MD_7964639482890510039065165
| 2025-04-16T23:00:21 |
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PO_1335802540918563954857814
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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CO_1105913712184202271257271
|
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 |
[
[
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] |
[
3
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2023
|
[
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu10Zn18
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Cu5Zn9
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A9B5
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -52.405996 | null | 1.940673 | 0.935917 |
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MD_7964639482890510039065165
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PO_2784073063732825002153244
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1106139574311887138401792
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alpha_brass_nanoparticles
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[
"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 |
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu28Zn8
|
Cu7Zn2
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A7B2
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -107.398352 | null | 1.439229 | 0.765789 |
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MD_7964639482890510039065165
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PO_5408238080751326948765313
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1106666704794958405840612
|
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 |
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2023
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu26Zn6
|
Cu13Zn3
|
A13B3
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[
"Cu",
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[
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[
true,
true,
true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -95.872163 | null | 0.666578 | 0.256898 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:30 |
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|
PO_3978592921081533510582161
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
11072362902339679574481906031707185017844046237647310326700992998103375736743092409682254689471056372968254800620353827915044994237626710557634042438894263
|
CO_1107236290233967957448190
|
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
|
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[
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[
true,
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[
1,
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1
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4403338182737297394595808374356943629112435621720624156903399462577849469639818499754690673305872670736554083356491668470310537285434933944280033532326806
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -345.786874 | null | 1.399631 | 0.537147 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:47:00 |
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|
PO_1201779547038505739188404
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1107249041662923899805800
|
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
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu27Zn5
|
Cu27Zn5
|
A27B5
|
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[
"Cu",
"Zn"
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[
0.84375,
0.15625
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[
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[
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.021909922484189836, 0.13922889790771184, 0.1470661380640566], [-0.14441378685833348, 0.05321106056941138, -0.2065738330875354], [-0.08964103753130653, -0.04705995061926401, 0.1374337528787899], [-0.046102985595252624, 0.3145596998674213, -0.1661920688018748], [-0.014776136466935668, 0.1314657055554819, -0.38537871119029754], [-0.07555704234449946, 0.11453086991025509, 0.2779430607326535], [-0.022244166044430243, 0.06428583527233092, 0.23935798413850054], [0.05332573182161693, 0.08648474988091324, -0.11122391554732265], [0.06878012560540968, -0.22613685155797567, -0.10108707969652389], [0.05782002215469568, 0.023311174332890015, 0.10111793294823838], [0.007034027170043953, -0.09615518740996117, 0.13432683043113983], [0.09938089487671208, 0.03148780025809426, -0.25262385393401143], [0.1304526904575225, -0.2138778262100812, -0.058886002001431625], [0.22861488189151188, -0.35561355081959617, -0.08612273839412979], [0.030479927368753948, 0.04207097981702946, 0.216178964567121], [0.06215798934575429, 0.25244284819061974, -0.22320784952854586], [0.1494320682496968, 0.002777821096028762, -0.2731140126184724], [-0.06164685380901742, -0.11248067133382661, 0.20317894695721667], [-0.19153390131844075, 0.10814373258449181, 0.047715067997335214], [-0.07167210373278209, -0.018093889467968166, -0.31398377250208404], [0.19502803207510783, 0.05860420896910586, 0.10017793721266999], [0.006612880284141036, -0.018330945285307904, 0.20855975405622534], [0.07913704798510521, -0.11803168553812696, -0.12814383878755412], [-0.15232507481879304, -0.14864890987701043, -0.08702776711108844], [0.01672811885873966, -0.058304932427475226, 0.0812679792368533], [-0.29648997877996286, 0.13793203289397907, 0.15299870414789293], [-0.1880706238134882, -0.18914380275229087, -0.1693637830781253], [0.1431287489244246, -0.07467978155408386, -0.1273020592366102], [0.14114179951401082, 0.10723973230925697, 0.2657807089067978], [-0.09596903945795035, 0.3705357260113138, 0.4506369381124971], [0.022271933970973292, -0.27315874983345845, 0.24684966787564291], [-0.019173239057113736, -0.08859408385646118, -0.32036062541060917]]
| null |
[]
| null | null | null | -98.161462 | null | 0.591253 | 0.272793 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:49:43 |
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|
PO_3480830243223770912478057
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
11109115689819144460752336007789060129947630176378934857813086768932270209441125201910549335635527432025082457678612726758688118586288391143168630058763135
|
CO_1110911568981914446075233
|
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
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu26Zn10
|
Cu13Zn5
|
A13B5
|
[
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30
] |
[
"Cu",
"Zn"
] |
[
0.7222222222222222,
0.2777777777777778
] | 2 | 36 |
[
[
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0
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[
0,
3.64707200869,
0
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[
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21.87921465598
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[
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| 1 |
VASP
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DFT-PBE
| null |
[[0.39171751175504144, 0.001903131409922704, 0.02701973518897284], [0.4543609255944372, 0.036625895110282226, -3.938931802217755E-4], [0.42048662631622635, 0.4621889097752676, 0.18465773995300266], [0.2519497103840497, -0.305878623276685, 0.10101200345068528], [-0.012889974345455937, 0.0629920555837696, 0.0326581669397976], [-0.6811163848492885, -0.11872896902687465, -0.15514866157153165], [-0.057967089321201454, -0.027140062870659388, 0.21615788151178272], [0.5156735358432142, 0.167009679972309, -0.07473994539492713], [0.4085165930927244, -0.049819773985125985, -0.1970036686265596], [-0.14441275841660967, -0.17451164812668954, 0.3505587597470374], [-0.0475227493949815, 0.14974471453373708, 0.013034984628514084], [0.175832681520932, 0.29371575722996746, 0.20839006117179562], [-0.04301817464466459, 0.22102703885319264, -0.18829585255100406], [0.6587925145712625, -0.0084702460373539, 0.586769712210659], [-0.6061224143485786, -0.07536472374214576, -0.6763834960362843], [0.08547790543329674, -0.026159957907862123, -0.314830694261647], [-0.7628574472790974, 0.8978116271617654, -1.0633742896286644], [-0.5280276920505617, 0.12031791149017136, -0.05501803267815722], [0.03308497025518151, -0.4617898743864267, 0.9477594421415066], [0.30745573866015785, -0.2495369860999758, 0.38806088720601134], [0.2624120480404364, 0.5726718330605803, 0.177986752711466], [0.15359211502253514, -0.4863068966404917, 0.5259255571670804], [0.2111339436909384, 0.07911082272114789, -0.14955291015224526], [0.09625906002406666, 0.011105113733772149, -0.07606303567261725], [-0.5388916362000987, -0.0600640819960636, -0.48007968200278195], [-0.26380558657620795, 0.03716891234045742, -0.042171767105963494], [-0.7432023832743757, 0.1722727304939407, 0.11510988260076387], [-0.33793155226201654, -0.650600462020201, 0.0034360237992714154], [0.10984168987051308, -0.0420858922220248, 0.6262464477793609], [-0.8527725645298011, -0.1545110277027653, 0.20445575735733504], [-0.2799526358609912, 0.03401005358575458, -0.14580886805669077], [0.06609692114797204, -0.1445629109082869, 0.48564766549552535], [0.7912043865126557, -0.48629249845635836, -0.92864739536696], [0.2050291136183628, -0.012411234723019289, 0.22170272506574015], [0.6236064378743236, -0.09680104881251801, -0.37899157386453425], [-0.32203184321181116, 0.3113607318854897, -0.49008384887120837]]
| null |
[]
| null | null | null | -103.495939 | null | 1.587067 | 0.57502 |
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MD_7964639482890510039065165
| 2025-04-16T22:56:45 |
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PO_1013015829460825451673518
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1111173893664453686794622
|
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 |
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CC-BY-4.0
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{'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']}
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu16Zn14
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Cu8Zn7
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A8B7
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[
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[
true,
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -64.734955 | null | 5.395369 | 1.441655 |
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MD_7964639482890510039065165
| 2025-04-16T22:40:27 |
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PO_1174515753252685250056059
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1111662710641065837018228
|
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 |
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2023
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[
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu25Zn3
|
Cu25Zn3
|
A25B3
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[
"Cu",
"Zn"
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[
0.8928571428571429,
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.06414082498927279, 0.035610823128875195, 0.10313573561036667], [-0.13247512110740794, -0.10756471989398304, 0.04043781435960862], [0.0946747455485271, 0.02703773291913963, 0.023362082198218937], [-0.138156747410633, 0.042565146065323356, -0.008483101558901607], [0.06410277264549157, -0.00431791257744419, -0.06209782550491102], [0.1821020622693183, -0.12323302955632966, -0.08610988287258207], [-0.09746593638696548, 0.05596779861010189, -0.0824779409249236], [0.04035913856773665, -0.07511584084498212, 0.11440591424081138], [-0.027876941365774014, -0.08049613372312892, 0.1316878489678263], [0.006715210235660793, 0.07438976098796757, 0.06847416419257422], [-0.06409917309945821, -0.12405681137710678, 0.009136162053525177], [-0.02222102610564437, 0.30909301788447396, 0.021080998454793616], [0.11943499427027478, -0.2911117427852637, 0.03770987268718497], [0.006840165905104514, 0.047979891741218, 0.2617559022206414], [0.0774252067358124, 0.057777856044019194, 0.17811993591470024], [0.0025212248859365085, 0.10100891812551382, 0.059522093207612224], [-0.011841992228886773, -0.15598992690161365, 0.14960690334274562], [-0.06472086612150538, -0.0593477723354253, 0.12064701284179269], [-0.0414801400466968, -0.02339602077510489, 0.030220760054352154], [-0.04547512192286256, 0.09339896359013256, -0.12487082300150766], [0.07118770768086444, -0.05169102370161037, -0.13510073282831184], [-0.06696698284632092, 0.0035229271249339225, -0.039765727693094444], [-0.08769471156898352, 0.010552840528082608, -0.161182014944302], [0.10559114022597889, -0.08169683943568484, -0.09022313554698676], [0.07208913685178973, 0.0810520064748518, -0.16088376684439515], [-0.009914178217592471, 0.08509481089117504, -0.36129157757678787], [0.025613855352515483, 0.18410700940989885, 0.06575702115825065], [-0.1224087335146906, -0.03114121539716805, -0.10257112110399132]]
| null |
[]
| null | null | null | -93.589847 | null | 0.37131 | 0.173611 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:00:21 |
12126605417449438667135645671953866126825405574562379775353961080167628341239153725661809282269735424210967902240412941531618237894698533607113900779446022
|
PO_1212660541744943866713564
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
11129787167224596131060241289394427783248128116427520547937437666329653456792334763399927651374932538726760448293441906078609736577473612548580895316102468
|
CO_1112978716722459613106024
|
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
|
Cu119Zn70
|
Cu17Zn10
|
A17B10
|
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[
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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -435.776344 | null | 2.062797 | 0.761743 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:46:05 |
7258065767609843678429637045458851370520411221531478781064658883730565504477858423673323451803490834019994356531241103583572841738012077624069449231915551
|
PO_7258065767609843678429637
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
11132989060330135373899233480726463656991093461690802313953815071913288058072737893991980233009382403312576090126220229400969257662869465232431291645858395
|
CO_1113298906033013537389923
|
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
|
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu14Zn16
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Cu7Zn8
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A8B7
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[
true,
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[
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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -61.358461 | null | 4.288617 | 1.478077 |
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MD_7964639482890510039065165
| 2025-04-16T21:57:27 |
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PO_1205313134596175115733142
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1113326131141215162583995
|
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 |
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2023
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu26Zn2
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Cu13Zn
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A13B
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[
"Cu",
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[
0.9285714285714286,
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1,
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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -97.182885 | null | 0.369648 | 0.135836 |
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MD_7964639482890510039065165
| 2025-04-16T23:57:31 |
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PO_6438842468265823449903824
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_1113450857216117523375579
|
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 |
[
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] |
[
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2023
|
[
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu25Zn3
|
Cu25Zn3
|
A25B3
|
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] |
[
"Cu",
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[
0.8928571428571429,
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-1.8600628416335725, -1.1614531772830248, 0.03930498580082459], [-0.6014615164562417, 0.04508071452177888, -0.4930555312321766], [0.7037657569329026, 0.1129671242691919, 1.1355724413031787], [1.9525788880038084, -0.6428917770793333, 0.109298158419476], [1.1090792682768, -0.3763628768184589, -0.2940068062378076], [0.12917279473223267, -1.2116581026937199, -0.6807687715466385], [1.0077155377565694, 0.30462083904845727, 0.05926601121838188], [0.6379388017374324, 2.454572606257676, -0.6670545011595436], [0.3950218950136643, -1.0933492521110244, 0.5043406222676167], [-0.850703339781482, 1.4788652602714516, 0.8900942004662453], [-0.6199966074237272, 1.449902284445327, -1.096639237185514], [-0.9928725525775857, -1.1055763957654805, 0.2813127500407387], [-0.7821525566804836, 1.6047979493528, 0.6785925888590425], [-0.4242085569147188, 0.4120045531990486, 0.5988384758396472], [1.1825460028176422, -0.19797811715987587, 1.4492492239507035], [-0.7738406906685973, -0.3932828000586904, -1.1383883147429887], [-0.13080596018965351, -1.3060520836516452, -0.6942207892941603], [-1.4501732788395527, -1.346646221153274, 0.2321640342804031], [-0.3879297608862247, -0.4946614429839163, 0.1975950226177542], [-1.727512130059464, 0.6725756905538532, -0.6448334750538992], [-0.7670987409481174, 0.9145896254441102, -0.5148404980469227], [0.27697786817485154, -0.5315058819605096, 0.8927635209604113], [1.1748923395089985, 0.3218688351985863, -1.1129102136980171], [0.8301057089368823, -0.30574903961948413, -0.712092535349784], [0.16028572798199578, 0.6495344821734651, 0.9952893906285549], [-0.2362788296173935, -0.8502415694474884, -0.6793906596367242], [1.1668730651675383, 0.3890769876291422, 0.07429103058248117], [0.8781406223103244, 0.20695281386276182, 0.5902268190652686]]
| null |
[]
| null | null | null | -86.507608 | null | 2.622376 | 1.472278 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:49:01 |
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|
PO_1245960268596964285293594
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
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|
CO_1113991258213256574739810
|
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
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu38Zn2
|
Cu19Zn
|
A19B
|
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[
"Cu",
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[
true,
true,
true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.0, 0.0, -0.16714697694243855], [0.0, 0.0, -0.16714697694243855], [0.0, -0.0, -0.0804827639807193], [-0.0, 0.0, -0.02411901530694799], [-0.0, 0.0, -0.02411901530694799], [0.0, -0.0, -0.0804827639807193], [-0.0, 0.0, 0.01155505698794193], [0.0, -0.0, 0.45903570745004574], [0.0, -0.0, 0.45903570745004574], [-0.0, -0.0, 0.01155505698794193], [-0.0, 0.0, 0.01501422072599922], [0.0, -0.0, -0.002991222753720716], [0.0, -0.0, -0.002991222753720716], [-0.0, 0.0, 0.01501422072599922], [-0.0, 0.0, 0.007717940916382022], [-0.0, 0.0, -0.0027911908384383784], [0.0, 0.0, -0.0027911908384383784], [-0.0, 0.0, 0.007717940916382022], [0.0, -0.0, -0.006925012347319389], [-0.0, 0.0, 0.009007092617186189], [-0.0, 0.0, 0.009007092617186189], [-0.0, -0.0, -0.006925012347319389], [-0.0, -0.0, -0.0013750265847428562], [0.0, -0.0, -0.001979236097485136], [0.0, 0.0, -0.001979236097485136], [-0.0, -0.0, -0.0013750265847428562], [0.0, 0.0, 0.004943205145524711], [-0.0, 0.0, -0.007768848781710946], [-0.0, -0.0, -0.007768848781710946], [-0.0, -0.0, 0.004943205145524711], [0.0, -0.0, -0.007252056815493082], [-0.0, -0.0, -0.0014850698491912374], [-0.0, -0.0, -0.0014850698491912374], [0.0, 0.0, -0.007252056815493082], [0.0, 0.0, 0.21088300391032716], [-0.0, -0.0, -0.17671868406600005], [0.0, 0.0, -0.17671868406600005], [0.0, 0.0, 0.21088300391032716], [-0.0, 0.0, -0.23712009494747552], [-0.0, 0.0, -0.23712009494747552]]
| null |
[]
| null | null | null | -141.942694 | null | 0.459036 | 0.071816 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:47:34 |
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|
PO_1091635595461354432544027
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
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|
CO_1114335620237405411474637
|
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
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu28Zn8
|
Cu7Zn2
|
A7B2
|
[
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] |
[
"Cu",
"Zn"
] |
[
0.7777777777777778,
0.2222222222222222
] | 2 | 36 |
[
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[
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.16776969840620953, -0.14698077740097984, 0.07971194690871872], [-0.09597469588743135, 0.7857135361491987, -0.5871908590965619], [0.5951756806402744, -1.0864844036045485, 0.2473916566640943], [-0.22686498829843785, 0.17113013173878042, -0.1095886932064542], [0.23117775866726295, 0.34463390697612967, 0.017365238506644076], [-0.22955282074363267, 0.07034078592130143, 0.7127065150589025], [0.04530902858446617, -0.14211984759336044, -0.20620770783385667], [-0.8768123898240152, 0.08199611597731549, -0.15949382785465696], [0.40277068918176084, 0.33695864639128603, 0.13780502034108771], [-0.27417279337314165, 0.6270198359556711, 0.25114701161861075], [0.08899209080357823, 0.005592151873253014, 0.7582577416693276], [0.36816671050050215, -0.48153389860025875, -0.20586575096068765], [0.04486474175977738, -0.02318981820947965, -0.504781823767134], [0.26893596811546727, 0.3707789524789964, -0.13233216770779743], [0.153637880679245, -0.40816692290662676, 0.11271618448858063], [-0.6540544835496391, -0.3210687075374569, -0.056749928541064455], [0.4659365514168554, 0.019709057195222212, -0.06402718217879105], [-0.1259110918051482, -0.11405675827557563, -0.04782973924954077], [0.5573567931303648, 0.4835316466487726, 0.6961167216120162], [-0.15826072622780082, -0.027109209618944887, -0.5824374014490813], [-0.37737177814952305, -0.558707651334598, 0.17829785633292053], [-0.33948089971894635, -0.07031096111131074, -0.3193928617484977], [0.27342460201906504, 0.452824947879917, -0.2388597041233114], [0.3029496212472552, 0.17574577819526951, 0.3178537987088061], [0.2664049730331545, 0.49340674408085994, 0.21709890568907494], [-1.3224500727170396, 0.03775718100648054, -0.09480484342658992], [0.9374662831486877, 0.19633569572694068, -0.5976866211089726], [0.6101215099916397, -0.46047089787563183, -0.0654022087635339], [-0.16496102405846627, -0.3038227682707756, -0.04856713196551731], [0.06359420821306423, -0.20540398062669396, 0.22450574298400242], [0.23939706492400556, 0.5250107582537455, -0.2354087679190446], [-0.01598404127155832, -0.14844784952000425, -0.07578484218632485], [-0.09870418022244072, -0.48595568379180837, 0.554040582791918], [-0.012831867388060298, 0.14402297900328315, -0.10147994443502187], [-0.08437387324277958, -0.0014809560822959707, -0.32294304257911277], [-0.6901507311721559, -0.33719878753379723, 0.25181961250598683]]
| null |
[]
| null | null | null | -108.706813 | null | 1.326381 | 0.604799 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:52:57 |
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|
PO_9935168900488346152600873
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
11150931089746532307444136394549503230502356664051963778383358707585159857162181305797648732637442594993279440075192722350227023165531146166589314861397532
|
CO_1115093108974653230744413
|
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
|
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[
"Cu",
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -304.746365 | null | 0.524179 | 0.243484 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:05:35 |
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PO_2063981125201067937056370
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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CO_1116426076286793709531447
|
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 |
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[
3
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2023
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[
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu32
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Cu
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A
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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -115.121816 | null | 1.37046 | 0.707061 |
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MD_7964639482890510039065165
| 2025-04-16T23:05:56 |
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PO_4562600824334744149667022
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1117616955728388464643072
|
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 |
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[
3
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2023
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[
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu14Zn14
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CuZn
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AB
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[
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -59.494855 | null | 3.183484 | 1.252564 |
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MD_7964639482890510039065165
| 2025-04-17T00:13:01 |
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PO_1331694305499326996472918
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1118229056203405068247693
|
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 |
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu96
|
Cu
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A
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[
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
8664800769478358440263425858790302284907257058384385027324069187421325239133424637060442178219977368426089660065105640605630562531302980572377828636127785
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -345.421995 | null | 1.008136 | 0.489922 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:13:01 |
207057754582589906638358433770831014473114277604259600741943196549501785372503733670957609467319800821915903215420833316631159767421648436739913636253691
|
PO_2070577545825899066383584
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
11188914711078173599033416090942296733227780097980229072468588556409449988860198227160557296389821176483822637533621826850825686685424900128571680802425919
|
CO_1118891471107817359903341
|
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
|
[
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29,
29,
29,
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30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.75,
0.25
] | 2 | 28 |
[
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0
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[
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[
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[
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| 1 |
VASP
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DFT-PBE
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[[-0.0, 0.0, 0.08733372852392389], [-0.0, -0.0, -0.39602359725266173], [-0.0, 0.0, -0.39196588043134317], [0.0, 0.0, 0.16586810965887253], [0.0, -0.0, -0.11297278069867288], [0.0, -0.0, -0.10045870180327193], [-0.0, -0.0, -0.0692079573625174], [-0.0, 0.0, 0.14688307543721726], [-0.0, 0.0, 0.12381204224683842], [0.0, -0.0, 0.04772483819371147], [-0.0, 0.0, 0.21965509759362126], [-0.0, -0.0, 0.15532298244371856], [0.0, 0.0, -0.22536706292769887], [-0.0, -0.0, -0.07075113416910428], [0.0, -0.0, -0.12937488353096266], [-0.0, -0.0, -0.07559715157172832], [-0.0, 0.0, -0.04518510135674626], [0.0, -0.0, 0.022828835164420008], [0.0, -0.0, 0.06594779709801862], [-0.0, 0.0, 0.001141056092574569], [-0.0, -0.0, 0.3900457797329775], [-0.0, 0.0, -0.08780012684567473], [-0.0, 0.0, 0.09403711167976078], [-0.0, 0.0, -0.11908480986331521], [-0.0, -0.0, 0.08825469808760168], [-0.0, 0.0, 0.0177868996134089], [-0.0, 0.0, -0.43601661056671964], [-0.0, -0.0, 0.6331668321389231]]
| null |
[]
| null | null | null | -84.807295 | null | 0.633167 | 0.161415 |
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MD_7964639482890510039065165
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PO_6524642510368400869809300
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1119364391488661969121744
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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 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu21Zn7
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Cu3Zn
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A3B
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -83.767761 | null | 0.591234 | 0.203561 |
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MD_7964639482890510039065165
| 2025-04-16T22:52:09 |
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PO_9600420421008805952761817
| null | null | null |
[
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[
"DS_agiti2oe5bqb_0"
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CO_1119894290599821093430642
|
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 |
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu28Zn8
|
Cu7Zn2
|
A7B2
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[
"Cu",
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[
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[
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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -107.254122 | null | 1.938994 | 0.801173 |
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MD_7964639482890510039065165
| 2025-04-16T22:58:19 |
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|
PO_1016625974033337994690179
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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alpha_brass_nanoparticles
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[
"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"
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu36
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Cu
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A
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -126.599438 | null | 0.614279 | 0.208728 |
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MD_7964639482890510039065165
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PO_2264655968937865358044194
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[
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[
"DS_agiti2oe5bqb_0"
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CO_1121666696830900478890607
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alpha_brass_nanoparticles
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[
"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 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu21Zn11
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Cu21Zn11
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A21B11
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[
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DFT-PBE
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| null |
[]
| null | null | null | -84.125179 | null | 1.974351 | 0.599088 |
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MD_7964639482890510039065165
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PO_4208924102972966377956297
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1122138760913045146302394
|
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 |
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu96
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Cu
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A
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true,
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -345.556484 | null | 1.121834 | 0.540486 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:48:00 |
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|
PO_8391991789476977140150230
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
11224253244004515051930088790348069245995926129791124456491127832601942290347720214194150448103563109355953276147315299213717988137935257025961699771267752
|
CO_1122425324400451505193008
|
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
|
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] |
[
"Cu",
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] |
[
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[
true,
true,
true
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.2792579234765531, -1.077220200556408, -0.4297508293643667], [0.31655487681162564, -0.3612170155518112, -0.31439257808730114], [0.06595088242319008, 0.10082894082384591, 0.1526130385014617], [0.6345814537300329, 1.1583843071791557, -0.9166984451987963], [-0.016304915089389114, -0.018223987346030972, 0.29454262437591605], [0.21174689495833315, -0.5693797911026433, 0.008106177667122806], [0.32872802727558137, 0.6054246166389691, -0.40060376246967916], [-0.1752860647447235, -0.0029161465078821006, 0.3277726049141557], [-0.3171467450236821, 0.054453932392643796, 0.4743008679566562], [1.2345044213674448, -0.4511994957354248, -0.1567417178017236], [-0.8904865509838815, -0.22428874178027716, -0.6054714107374027], [-0.038236949070641006, 0.31549198229006115, 0.46703287029444396], [-0.12623402250642662, -0.3760636002768283, 0.625931744611873], [-0.4868509423123908, 0.125424124648921, 0.06594779709801862], [0.329997638583633, 0.30301081352982234, -0.20328899022166502], [0.26440465388033113, 0.3346965888197513, -0.162028936703865], [-0.6808474473385104, 0.4340635997331918, 0.3130936561901207], [0.23448265614674774, 0.44541091149292283, -0.47855861669325717], [-0.6826107106739941, -0.23737463427412014, 0.9708525868289475], [0.24825606193296218, -0.3400959078697887, -0.0434820018621059], [-0.07380097810108253, -0.1075127835869303, -0.7741276259095422], [0.4129548333518552, 0.5818424479118534, 0.9780043705763684], [-0.5751796882041073, -0.22868892969562662, -0.1350858204233165], [0.06008002284278275, -0.46485154539822887, -0.05796400399603]]
| null |
[]
| null | null | null | -66.317423 | null | 1.607757 | 0.737274 |
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MD_7964639482890510039065165
| 2025-04-16T22:57:04 |
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PO_9259945804347287564373564
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1123574533653408389520299
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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 |
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[
3
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2023
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu30
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Cu
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A
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[
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[
1
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[
true,
true,
true
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -100.06989 | null | 3.401251 | 1.538036 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:54:19 |
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PO_5028022865956277503097309
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1123587799792043262404745
|
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 |
[
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1,
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[
3
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2023
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[
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu24Zn12
|
Cu2Zn
|
A2B
|
[
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[
"Cu",
"Zn"
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[
0.6666666666666666,
0.3333333333333333
] | 2 | 36 |
[
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[
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[
true,
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.538155786146708, 0.23341667630001178, -0.3036196510303218], [0.2494547107620705, -0.05656892279767272, -0.24791667616410268], [-0.5037137870369504, -0.2416041008633161, -0.4614299197830909], [0.12342586237954527, 0.5650037715678035, 0.28285901217249704], [0.3193938901902215, -0.2076536968975429, 0.06328876102109068], [-0.9415224573074206, 0.4095666320927412, -0.24074175247789584], [-0.4667238235564371, -0.3217269102406996, 0.31757560522251366], [0.7933065213961369, 1.041658228409414, -0.6057593744200714], [0.3710607455113222, -0.6042856174298421, 0.18363701154211465], [-0.20254079886758844, -0.4033615289520935, 0.37817859068185716], [0.07292011776463359, -0.2582556008136314, 0.05747703683980283], [-0.14995914463315285, -0.008520125460959007, 0.21350861563123105], [-0.07087917516371944, -0.09905796417543365, -0.7991496130500012], [-1.3058834192089392, -0.6464846382414868, 0.6882265167068949], [-0.12350299550883151, -0.2898627003116884, 1.4690210160910786], [0.18268004651810327, 0.6117377061606175, 0.19541164083809143], [0.46074086382813373, 0.40997749456140603, 0.23704604714336072], [-0.13561392524849636, 0.12070769090349787, -0.9622836103861072], [0.697710806283932, 0.45459849563263877, 0.7104675974261537], [0.39315373062235137, 0.10678773217163956, -0.39191085879911897], [-0.17098100768882699, -0.20108298272407835, 0.24139892673941468], [0.009460121196527421, -0.8153203164944323, -0.1933470440775295], [-0.5472245852673232, 0.5351527363131633, 0.18121194595735501], [-0.026185154730095632, -0.3558207818269452, 0.286235900572649], [-0.23472176884753512, 0.630884719953774, 0.15379574648385086], [0.10632184807075062, -0.6331637468137518, 0.16714080629209563], [-0.1718906643935428, -0.40965456386012755, 0.058840750565583695], [-0.04221393321663997, 0.8612412679045695, -0.34627787107165053], [0.1385028180506973, -0.9605234323757951, -0.4325276220186717], [0.4727155250393929, -0.005976789077960441, -0.9307305040785505], [0.04993598789991727, 1.0822441383772523, -0.029101815458839643], [0.2419887380680235, -0.9648814541804681, -0.02453913375112709], [-0.06881406418229562, 0.40168876848830576, -0.09808814362987456], [0.44683787438471845, 0.29967763390293256, 0.41101467803987507], [-0.4139745333210194, -0.06727602958432784, 0.22753296119805677], [-0.09142178437609505, -0.21326076117579124, -0.45644660541033727]]
| null |
[]
| null | null | null | -96.824792 | null | 1.611499 | 0.752962 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:52:56 |
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PO_8170001070978263185899314
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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|
CO_1124008446465657460112371
|
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 |
[
[
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1,
1
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] |
[
3
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2023
|
[
0.8089789253415741,
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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
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu29Zn3
|
Cu29Zn3
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A29B3
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[
"Cu",
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[
0.90625,
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[
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -102.001857 | null | 1.971164 | 0.650692 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:55:53 |
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PO_2550778602962209082260884
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1124419305406527967724336
|
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
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2023
|
[
0.8089789253415741,
0.19102107465842588
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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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu25Zn3
|
Cu25Zn3
|
A25B3
|
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[
"Cu",
"Zn"
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[
0.8928571428571429,
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.02107894157134598, 0.0021998368472438065, 0.6997805452531131], [-0.03493719379977529, -0.02494382556944894, 0.6431134062708158], [-0.0656680609491405, -0.005825093923697485, -0.3251135688372278], [0.14900372227172717, 0.00848824376752069, -0.275090677611648], [7.790446057911097E-4, -0.08562600104152635, -0.2777018911484185], [-0.06655971992368953, 0.11715391052684945, -0.2797988838232806], [0.1502229399353118, 0.035289949311044407, -7.39963820286077E-4], [-0.16140364413578448, -0.0857339874225271, 0.06140774110823004], [0.1059629219091386, -0.03380385102012935, 0.08800118720268088], [0.06894313361863462, 0.14043371738716307, 0.06764678282576372], [-0.10043607608534796, -0.03560310981594657, 0.09526609953972168], [0.0831957932481476, -0.07588408681267317, 0.07288720762947144], [-0.04223913003887348, -0.028487835749721104, 0.028798939371175638], [-0.08451117021290909, -0.05643008316495748, -0.01700476968244634], [0.10622877409474521, -0.022926022907320678, 0.11603805125650837], [0.14570191011741382, 0.18181512702837346, -0.17778672079618366], [-0.20181266212712626, 0.15271691111556718, -0.05462979592741643], [0.21710507633941786, -0.06570199952602646, -0.4251619223926969], [-0.15001210938192938, -0.12654975411563835, -0.08586305685886608], [0.17790396315269877, -0.10951310273975368, -0.13152175562942992], [-0.268735936200185, 0.05119891433676411, 0.10500904221029866], [0.07638905169906714, 0.043958170380233, 0.5154575630812127], [-0.04089907047274039, 0.0060472373360418805, 0.4802005239053304], [0.04489919455752524, -0.028460067823178052, -0.6080255457585014], [-0.06637717151771208, 0.0042819171171106065, -0.6291733929253431], [-0.06518315067636095, 0.022084757577238663, 0.0652541131553043], [-0.35917195918400174, -0.09376817416898273, -0.18133895851024634], [0.4026909849481651, 0.11358676040779142, 0.43008970091236437]]
| null |
[]
| null | null | null | -93.166455 | null | 0.700101 | 0.321123 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:55:10 |
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PO_7575757609578717081630564
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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alpha_brass_nanoparticles
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[
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"Jörg Behler"
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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"
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu46Zn22
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Cu23Zn11
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A23B11
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[
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VASP
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DFT-PBE
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[]
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[
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alpha_brass_nanoparticles
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[
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"Anton Römer",
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"Jörg Behler"
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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 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu35Zn
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Cu35Zn
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -125.680309 | null | 0.423524 | 0.2096 |
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MD_7964639482890510039065165
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PO_4620901905303707404191333
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1129918951025963137894221
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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 |
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[
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2023
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu32
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Cu
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A
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -114.990709 | null | 1.516813 | 0.725094 |
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MD_7964639482890510039065165
| 2025-04-16T22:58:19 |
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PO_4115646505345955916544427
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1130898989704262972063402
|
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 |
[
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1,
1
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] |
[
3
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2023
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[
0.8089789253415741,
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu23Zn7
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Cu23Zn7
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A23B7
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[
"Cu",
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[
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[
true,
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[
1,
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| 1 |
VASP
|
DFT-PBE
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| null |
[]
| null | null | null | -80.527004 | null | 3.236095 | 1.314843 |
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MD_7964639482890510039065165
| 2025-04-16T22:47:56 |
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PO_8055794347500350765229569
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1131157417221327838746611
|
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 |
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2023
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu36
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Cu
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A
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[
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[
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -127.890137 | null | 0.595485 | 0.234089 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:44:30 |
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PO_6779818769406102627696453
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1131605747891112916423047
|
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 |
[
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[
3
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2023
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[
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu20Zn12
|
Cu5Zn3
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A5B3
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[
"Cu",
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[
0.625,
0.375
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[
true,
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[
1,
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| 1 |
VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -80.56479 | null | 1.2795 | 0.657462 |
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MD_7964639482890510039065165
| 2025-04-16T22:49:01 |
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PO_8108137286225743604885954
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1131837975390460730360924
|
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 |
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu26Zn10
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Cu13Zn5
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A13B5
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -102.315682 | null | 1.528512 | 0.542787 |
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MD_7964639482890510039065165
| 2025-04-16T23:05:33 |
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PO_3164724831343988936873464
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1132425476966355611273183
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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 |
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[
3
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2023
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu11Zn17
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Cu11Zn17
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A17B11
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -54.532934 | null | 1.764137 | 0.825968 |
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MD_7964639482890510039065165
| 2025-04-16T23:49:42 |
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PO_6042832176232171085252743
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
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CO_1132792698514825482425200
|
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 |
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CC-BY-4.0
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{'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
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu135Zn79
|
Cu135Zn79
|
A135B79
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8.846262492540001
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[
6.49349921638,
10.12944792453,
11.39636116377
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2008222488419876978327342776589066011941202550812517244039457780102882696248194078124608885668460016606054049701865719219153997252752923805923295801114751
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -496.040379 | null | 2.081491 | 0.726469 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:01:36 |
11071443854644800798140345883101787008909316339264067400329991922427714337079958605776614309476677298452787995196640145984914897880066141649647841455010940
|
PO_1107144385464480079814034
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
11336917800722996896130054829318828446170603431630805957652997907347696773910752651639365205954031881044186815024207040727658794885819183078100324564170623
|
CO_1133691780072299689613005
|
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
|
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[
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -344.280798 | null | 1.43413 | 0.635224 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:46:05 |
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|
PO_6064146662422248036027445
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
11354619331480920852774523410583747115045940437844701013299390634613602972045383267368189589181869821837560289785018544054349422085423449935514803254115022
|
CO_1135461933148092085277452
|
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
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu29Zn3
|
Cu29Zn3
|
A29B3
|
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[
"Cu",
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[
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[
true,
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[
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.011180189979610762, 0.08775179008465535, 0.08775179008465535], [0.006874104481990465, -0.08048687774761455, 0.09262094742606526], [0.006874104481990465, 0.09262094742606526, -0.08048687774761455], [-0.01798898841213887, -0.010744130688712503, -0.010744130688712503], [-0.08377172061348494, 0.15420403784820605, -0.08377172061348494], [0.006446786945744648, -0.08396301077411483, -0.09019279651613417], [0.07697886302767598, 0.15832911760243462, 0.07697886302767598], [-0.09019279651613417, -0.08396301077411483, 0.006446786945744648], [-0.08377172061348494, -0.08377172061348494, 0.15420403784820605], [0.07697886302767598, 0.07697886302767598, 0.15832911760243462], [0.006446786945744648, -0.09019279651613417, -0.08396301077411483], [-0.09019279651613417, 0.006446786945744648, -0.08396301077411483], [-0.14682188315465014, -0.14682188315465014, -0.14682188315465014], [0.014635754171634695, 0.014635754171634695, 0.014635754171634695], [-0.008414195963405893, -0.008414195963405893, 0.018322203530655463], [-0.008414195963405893, 0.018322203530655463, -0.008414195963405893], [0.018322203530655463, -0.008414195963405893, -0.008414195963405893], [0.08775179008465535, 0.08775179008465535, -0.011180189979610762], [-0.010744130688712503, -0.010744130688712503, -0.01798898841213887], [-0.08048687774761455, 0.09262094742606526, 0.006874104481990465], [0.09262094742606526, -0.08048687774761455, 0.006874104481990465], [0.08775179008465535, -0.011180189979610762, 0.08775179008465535], [-0.08048687774761455, 0.006874104481990465, 0.09262094742606526], [-0.010744130688712503, -0.01798898841213887, -0.010744130688712503], [0.09262094742606526, 0.006874104481990465, -0.08048687774761455], [0.15420403784820605, -0.08377172061348494, -0.08377172061348494], [-0.08396301077411483, 0.006446786945744648, -0.09019279651613417], [-0.08396301077411483, -0.09019279651613417, 0.006446786945744648], [0.15832911760243462, 0.07697886302767598, 0.07697886302767598], [0.20043506443807385, 0.20043506443807385, -0.3965645575993893], [0.20043506443807385, -0.3965645575993893, 0.20043506443807385], [-0.3965645575993893, 0.20043506443807385, 0.20043506443807385]]
| null |
[]
| null | null | null | -111.863597 | null | 0.487454 | 0.152799 |
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MD_7964639482890510039065165
| 2025-04-17T00:03:53 |
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PO_1454394958385557782689237
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1136647218405267552750423
|
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 |
[
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[
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2023
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu17Zn11
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Cu17Zn11
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A17B11
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[
"Cu",
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[
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[
true,
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true
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -67.267377 | null | 2.213479 | 1.081445 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:56:48 |
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PO_6479137895892819599758601
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_1137077747870552127323492
|
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 |
[
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[
3
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2023
|
[
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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
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu16Zn8
|
Cu2Zn
|
A2B
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[
"Cu",
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[
0.6666666666666666,
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[
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.42836860368755714, -0.0011780799946319684, 0.44613596290821356], [-0.12011787957488902, 0.06656794745748007, -0.031170011765434918], [-0.5239098113883998, 0.14474185976823098, 0.051667883762824496], [0.11689885697934294, 0.31348394982430916, 0.2157968984667231], [0.3032319285004429, -0.6785735626871519, 0.24868697901524134], [-0.12700998178704628, -0.24944288368224657, -0.8696626629600419], [-0.6477665908502243, -0.39503680741865965, -0.7536647209307624], [0.017960192043872003, 0.8381784622479811, -0.03366295450396647], [0.21215004411406924, -0.27883060594030723, 0.05181803625450173], [-0.10105982599084276, 0.31263702806474614, -0.2418468131101368], [0.22511663736794954, -0.9089126271286423, 0.608308367232551], [-0.7847385733950205, 0.5809898697228094, 0.34333601352067306], [0.6171287976768645, 0.36734601400489647, -0.05231785893227662], [0.08731470235203327, -0.4939636452743067, -0.03427384888791356], [-1.2245269939838377, -0.020096779725101085, -0.35237755893560707], [0.26511787821579796, 0.24710472142314946, 0.7849776860958079], [0.45409970139658773, -0.2352401034763387, -0.04838201245523031], [-0.4909127729006046, 0.13081573038602978, 0.16446788625189618], [0.5281665316832769, 0.09166912461067296, 0.29695791976429947], [0.9018225498846503, 0.014985938578594264, -0.679319697157781], [1.0466374290152722, 0.5664075945208131, -0.7895413962452442], [0.17763399720019687, 0.3445156361778907, -0.14334472168642606], [-0.11810213379620839, -0.09862910397660211, 0.18549180619101796], [-0.3867686501800357, -0.6595396774836153, 0.6319188181070716]]
| null |
[]
| null | null | null | -66.142999 | null | 1.428161 | 0.727038 |
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MD_7964639482890510039065165
| 2025-04-16T22:36:30 |
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PO_5606615768086889691851346
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1137463459203285900472821
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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 |
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[
3
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu15Zn13
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Cu15Zn13
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A15B13
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[
true,
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -63.644703 | null | 1.887623 | 0.969526 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:47:56 |
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PO_6991552843452112209045685
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1137681295852383222754261
|
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 |
[
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[
3
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2023
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[
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu187Zn93
|
Cu187Zn93
|
A187B93
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[
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
2542975342010796350756496187531107232333353065557805546519002129252879062247633490948705232457585788880291860770714086761812231446018561474174040025759090
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -701.081739 | null | 2.130126 | 0.842972 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:40:35 |
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|
PO_9596281630059474778793000
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
11388398770690160993903664642801611558328330484192424263999558067566820986259216264386780559137900526716039870442570820232444557489713070798867027416903757
|
CO_1138839877069016099390366
|
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
|
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[
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
12810883016127657132754058118174735014462634369039236993482989323754315674153532620337419279684887786968885624492312132408963448093451961133416617660629069
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -219.47869 | null | 1.608046 | 0.675181 |
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MD_7964639482890510039065165
| 2025-04-16T23:01:50 |
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PO_1021964842224020230911663
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1139181791917716386365953
|
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 |
[
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] |
[
3
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2023
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[
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu21Zn7
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Cu3Zn
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A3B
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[
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[
true,
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true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
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| null |
[]
| null | null | null | -84.893743 | null | 0.965597 | 0.185724 |
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|
MD_7964639482890510039065165
| 2025-04-17T22:48:22 |
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PO_1075010041850803199280593
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1139983512205378470377951
|
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
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[
3
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2023
|
[
0.8089789253415741,
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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']}
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10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu68
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Cu
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A
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[
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[
1
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[
true,
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -236.357211 | null | 0.395905 | 0.195908 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
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MD_7964639482890510039065165
| 2025-04-16T22:49:01 |
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PO_1130437454271351411869039
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1140037692192772643228683
|
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 |
[
[
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[
3
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2023
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[
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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
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu215Zn78
|
Cu215Zn78
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A215B78
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[
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
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| null |
[]
| null | null | null | -779.834373 | null | 1.43037 | 0.643979 |
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MD_7964639482890510039065165
| 2025-04-16T23:49:49 |
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PO_1118768933750074141491255
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
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CO_1141634099115667136472048
|
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 |
[
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1,
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] |
[
3
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2023
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[
0.8089789253415741,
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu31Zn
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Cu31Zn
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A31B
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[
"Cu",
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[
0.96875,
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[
true,
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true
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -111.472412 | null | 0.533894 | 0.29654 |
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MD_7964639482890510039065165
| 2025-04-16T23:02:16 |
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PO_1223030720923072187525320
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1143040656787768566482788
|
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
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] |
[
3
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2023
|
[
0.8089789253415741,
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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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu32
|
Cu
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A
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[
"Cu"
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[
1
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VASP
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DFT-PBE
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[]
| null | null | null | -108.566634 | null | 1.491346 | 0.66255 |
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MD_7964639482890510039065165
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alpha_brass_nanoparticles
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[
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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"
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu52Zn16
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VASP
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DFT-PBE
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[]
| null | null | null | -198.980026 | null | 1.555987 | 0.661675 |
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MD_7964639482890510039065165
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PO_4245144342179467568182250
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[
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[
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CO_1144011105418392518121450
|
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 |
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10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu20Zn12
|
Cu5Zn3
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A5B3
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[
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[
true,
true,
true
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -86.376646 | null | 2.767586 | 1.077646 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:49:39 |
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PO_4027307105689994320500675
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
11440684674774571056143036817080803723318702955845702067362277508796095654238802333507718221525928897258895252849770937423739819499212054251396408498912398
|
CO_1144068467477457105614303
|
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
|
Cu248Zn40
|
Cu31Zn5
|
A31B5
|
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[
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true,
true,
true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -853.245717 | null | 1.337023 | 0.686999 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:50:49 |
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|
PO_1012638126718682068973769
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
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|
CO_1144348577901506007445695
|
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,
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CC-BY-4.0
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{'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
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu27Zn
|
Cu27Zn
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A27B
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[
"Cu",
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[
0.9642857142857143,
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.0071620681646591255, -0.043352932425766905, 0.6134824575450725], [0.059625965821717704, -0.028793797162556558, 0.6332645341026857], [-0.11445476522269267, 0.07674592097723151, -0.3549676894170393], [0.009229236029530585, -0.034602950239534885, -0.24054583432950877], [0.1275787100603169, -0.08115896441412873, 0.10373994512310893], [-0.05071400406398456, 0.12516187200934775, 0.10106085443256657], [0.021507801770177526, -0.019624210753007337, -0.14419472877116055], [-0.06579610194375568, -0.08601115246709568, 0.009784080339529665], [0.11280514469769078, 0.039224767346366894, -0.08931399306313284], [-0.10645297439053725, 0.061623713870231536, -0.14701368753614194], [-0.08650891826142293, 0.06302599416065553, -0.09796678750646419], [0.011681041099109469, -0.030306120717428935, 0.05968972920859433], [0.1424880297304868, 0.08642972824868905, 0.17390178218446628], [-0.021203897240789707, -0.10532683070295802, 0.09539208365088922], [-0.09076512433543812, 0.05757782412873686, -0.104850147963969], [0.055350733575811904, -0.052534860136001935, 6.417476356615874E-4], [-0.0053617809271180854, -0.07765917722798069, -0.16925888202229603], [-0.031015231286000512, -0.02005821316045796, -0.16841401714618065], [-0.14054067532644, 0.10273207223376862, -0.03233420779679536], [-0.24301975089614972, 0.07587688772060644, 0.07702102913835246], [0.27171481765321986, -0.11668494110078907, 0.16746887920199316], [-0.11848111457143483, 0.09198999842850375, 0.1614370684918085], [0.13931271590820293, -0.10901585116628831, 0.1160689045082229], [-0.03055191828942111, 0.08241572020063268, 0.26119694414374706], [-0.07595916305851177, 0.06919098807407442, 0.356068636282385], [0.09192983458766048, -0.07654588906194917, -0.6601886242113436], [-0.02629108422764875, -0.033453152392307874, -0.6221085125035847], [0.15672989072189972, -0.016867986933178723, -0.09906207794232891]]
| null |
[]
| null | null | null | -97.948525 | null | 0.670939 | 0.262461 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:41:33 |
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|
PO_1269250419679070882715949
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1145280616897468457201208
|
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,
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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
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu28
|
Cu
|
A
|
[
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[
"Cu"
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[
1
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -94.675333 | null | 0.512499 | 0.285312 |
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MD_7964639482890510039065165
| 2025-04-16T22:07:55 |
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PO_7180389784709427565212874
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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CO_1145473707348469922370300
|
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 |
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[
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2023
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CC-BY-4.0
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu66Zn2
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Cu33Zn
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A33B
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[
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[
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -231.962752 | null | 1.706184 | 0.795575 |
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MD_7964639482890510039065165
| 2025-04-16T22:36:02 |
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PO_1267086970669702719171079
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
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] | 2023-12-01T23:19:42 |
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|
CO_1147306427488578052217761
|
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 |
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu20Zn12
|
Cu5Zn3
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A5B3
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[
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[
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[
true,
true,
true
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -79.594717 | null | 1.199778 | 0.714655 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:48:22 |
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|
PO_1164518033792696289298348
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1147475329665670707922797
|
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
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] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
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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
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu46Zn22
|
Cu23Zn11
|
A23B11
|
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[
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[
true,
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -185.989538 | null | 1.817863 | 0.757162 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:49:16 |
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|
PO_1812363723151075606341449
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_1147753092236865092783272
|
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
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu21Zn7
|
Cu3Zn
|
A3B
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[
"Cu",
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[
0.75,
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -83.66049 | null | 0.608615 | 0.320634 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:06:05 |
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|
PO_1184435061282064236699620
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_1148074434093622962867028
|
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
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu12Zn16
|
Cu3Zn4
|
A4B3
|
[
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30,
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30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.42857142857142855,
0.5714285714285714
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[
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[
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -58.326993 | null | 0.887814 | 0.345477 |
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MD_7964639482890510039065165
| 2025-04-16T23:49:39 |
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PO_6829396384249806486596297
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1148210183661822714619316
|
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 |
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[
3
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2023
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu26Zn6
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Cu13Zn3
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A13B3
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[
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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -99.999496 | null | 0.721845 | 0.296759 |
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MD_7964639482890510039065165
| 2025-04-16T22:56:42 |
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PO_6574009786811542537108767
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
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CO_1148456827358085293174518
|
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 |
[
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[
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2023
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[
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CC-BY-4.0
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{'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']}
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu11Zn19
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Cu11Zn19
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A19B11
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[
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[
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[
true,
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[
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| 1 |
VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -53.183209 | null | 3.206361 | 1.088473 |
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MD_7964639482890510039065165
| 2025-04-16T22:46:02 |
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PO_5250343562279483896181651
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
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CO_1148561363145234679684926
|
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 |
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[
3
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2023
|
[
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CC-BY-4.0
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{'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
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu32
|
Cu
|
A
|
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[
"Cu"
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[
1
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.5181407675386503, 0.04218976483613028, -0.041052822510450976], [-0.30934395766508527, -0.12543492328702108, -0.6499628281514347], [0.2045771134807454, -0.1777779790415312, -0.2891098809698546], [-0.6995933688593784, 0.47825265528042166, 0.08901985873012128], [0.13468678503447565, 0.547595852729621, -0.48849182108274025], [0.5729736807065205, 0.08495597125845979, -0.06571999725619324], [0.37605588696389963, -0.28548205278909144, -0.16499599107707602], [0.07478519683077507, 0.3680268424260631, -0.03724090326112458], [0.824504301088115, 0.24347997856755765, 0.2864400462548266], [-0.19342263454423003, -0.27108386865565837, -0.0937481195553683], [0.6490038062439757, -0.6112605092007666, -0.6404517990895784], [-0.00459713450546041, 0.16599100844486864, -0.16051095671951163], [0.10149588528174101, 0.22455305130329803, 0.1464588432261429], [-1.1375290516827399, -0.4852964526468419, 0.1872869512199399], [-0.09681698965923718, 0.17587793295677995, -0.10859676116383304], [-0.1659596409722922, -0.7566754840772357, 0.25618689028617425], [0.006842222788552148, 0.0910541164598306, -0.6151156230024933], [-0.5248374658232824, 0.10889500926373986, 0.6684686085297914], [0.40373896706473417, 0.5708926288783776, -0.007794045603944454], [0.4304275440186381, 0.46258280295548937, 0.49033993086043876], [0.9536596123110428, 1.2782923846423861, 0.3236248994420032], [-0.25914571712559475, -0.06576010648342209, -0.8766154432339043], [-0.589141813046642, -0.8418613120609684, 0.8801712804940004], [0.30879476978456716, -0.26895705117080554, 0.22888073407711845], [-0.08249902398026183, 0.009372189429141099, 0.1583481437743252], [0.04083582130672567, 0.022832948931315274, 0.24759477390454807], [-0.2967517171986742, -0.14693706862771763, 0.6017695347525248], [-0.771913390878165, -0.945664506350092, -0.14150072567562283], [-0.19701806681069303, -0.5169086943535179, 0.0033028405960371598], [1.0661793644303743, -0.03513979681936717, 0.18366786479382916], [-0.04068001238556745, 0.4093856263493495, -0.21399404012487253], [-0.26116763355461825, 0.2500105835137934, -0.15666201356812784]]
| null |
[]
| null | null | null | -114.724244 | null | 1.627339 | 0.689161 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:57:37 |
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|
PO_5403489828206967602560306
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1148943617226892188532293
|
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
|
Cu49Zn19
|
Cu49Zn19
|
A49B19
|
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[
"Cu",
"Zn"
] |
[
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[
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[
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
20896041956273927709717266884597698510879835174800205900847511406793958140790344901562399053401881443628192872875229711839219310596819243922776854462159
| 1 |
VASP
|
DFT-PBE
| null |
[[0.35735573109974156, -0.2157557607977704, 0.5728636374420721], [-0.8306656954555005, 0.33444976280603533, -0.13965467278137195], [0.3786419036784366, -0.8789746885483398, 0.28297676874987404], [-0.4298639579539866, 0.11629567590832446, -0.5076228940291775], [0.5771805215777925, -0.8617076662263202, -0.1896580236141992], [1.3495479694770225, -0.3210800203964189, 0.5284565522493933], [-0.08800015876095707, -0.11412514965020942, 0.5386237271310446], [-0.48118782796019444, -0.3522736863215016, -0.22644795517943017], [-0.6585575156373704, 0.3979416410675798, -0.1883848127601142], [0.5623555341289757, -0.5518356037360551, 0.11721098904252128], [0.2115787447364891, 0.06672787014553355, -0.467531664530495], [0.3936478968706453, 0.38859773378584367, 0.2967825704503887], [0.4008536738085666, -0.27325079536774005, 0.5011735359791233], [0.5600338269374595, 0.06816871700060068, 0.791012582131164], [-0.3234757753920498, 0.04576205716380741, 0.8395632590291001], [-0.47734659812173924, 0.23166266894004248, -0.16990114387881952], [0.32973795704836933, 0.5564275960328965, 0.181699941555306], [-0.6764847975460803, 0.7180117316912108, -0.062046917639582096], [0.10222299358047937, 0.224009005631399, 0.24239085878203584], [-0.7957866086131208, 0.011022838395866815, 0.0611511448981378], [0.26521969394645584, -0.9346622367887016, 0.18362364179970503], [0.01613007999634028, -0.03396480214990665, -0.2191146514677556], [-0.13519894901293633, 0.1443160848945709, 0.0013580572962998815], [0.16448896930723442, 0.12403881364693999, -0.160564949910012], [0.2622577817818639, 0.24057977290639473, 0.06575393583307919], [0.38135287606241725, 0.47831590444643635, -0.32623662719963553], [0.5004006620236751, 0.03684906696435044, -0.31135661811859444], [0.19196070463382467, 0.3482838466539549, 0.1394361289150609], [-0.20603904339115076, -0.7545723207520306, 0.13802510686998448], [-0.8249845833731373, -0.16069093402117954, 0.25013862450840857], [-0.28481767943550584, -0.7412817683551481, -0.1610889409682966], [-0.08434199154934126, 3.291013516213268E-5, -0.679515615306168], [0.15600175398143754, -0.4981468319859309, -0.09030798198920162], [0.12418896613861721, -0.5064669255316075, 0.3575207959964141], [-0.6698354075807438, 0.203911711685436, -0.04824420126423888], [0.2518226978311583, -0.10920816976864205, 0.521861669695419], [-0.23756592443475003, 0.3494567844399678, 0.22528890135668883], [0.07546191148504643, -0.12044698092651036, -0.8050883497841804], [0.27439905055238134, 0.7015103842325726, -0.23032569469908082], [0.06352170307153515, 0.38190257816379725, -0.22539688773768957], [0.632410413251056, 0.10131385109662545, 0.24152182552541077], [-0.10739502700955329, -0.6917083061628762, -0.16949079563101668], [-0.06740921278756208, 0.5838144849172718, -0.08453996658117596], [0.7081854852410046, 0.028386020019063252, 0.14054478909333526], [0.1479937924989392, -0.14800870490393456, 0.15251790764200865], [0.06346513877672524, -0.42994057686241094, -0.3725807823791232], [0.806100336440416, -0.16943474555706867, 0.3040027455724435], [-0.4453029251119221, -0.12805899234533927, -0.5674936289811636], [0.003730158132282976, 0.21536289605927245, -0.7104814813894252], [-0.059508723465202605, 0.46975875508342, 0.34726671778910023], [-0.46423756568911034, 0.19273563547272052, 0.17165000903016972], [-0.12292295437659893, 0.025332062320189724, 0.4286997619226261], [0.22375703740906394, 0.423259819424498, 0.39319075452440877], [-0.5005009350917472, -0.25616169346394074, 0.13003668578023866], [-0.8864324337085963, -0.01917581016142328, -0.6928843292740605], [0.2573197188449583, 1.0158582251048878, 0.05815992214441708], [-0.1615039172038566, 0.18731266226303533, -0.013509096263193557], [0.14090165837149965, -0.2511968910422159, 0.6898098027407107], [-0.5777687902438157, -0.8359122909095511, 0.13785695664814046], [-0.27748283306124555, 0.32780654349104166, -0.9090185566261955], [0.67438831909208, 0.1953278228376004, -0.21432571258080338], [-0.47146391146150796, 0.17054391995620494, -0.3475788498522786], [-1.114777349647606, 0.5695186307353585, -0.5089948352887489], [-0.4588855549583685, 0.14324496283921587, -0.3886486416511726], [0.7355985993893372, -0.0691267104663359, 0.011249095575106477], [0.1981020443875958, -0.761772441260471, 0.16515797064857712], [-0.20073999740918547, 0.1312188795417659, -0.4319264978311009], [0.5781647403074851, 0.2398727192212708, 0.4113818317352776]]
| null |
[]
| null | null | null | -191.515874 | null | 1.484466 | 0.699187 |
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|
MD_7964639482890510039065165
| 2025-04-17T00:04:47 |
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|
PO_3387850657460835499848407
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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|
CO_1150669927256988190408161
|
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
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu11Zn17
|
Cu11Zn17
|
A17B11
|
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30,
30
] |
[
"Cu",
"Zn"
] |
[
0.39285714285714285,
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[
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[
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[
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[
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[2.003774717015401, 1.4815988583733561, 0.03576920315434296], [-0.07980913465161939, -0.05081890511981386, 0.48541883721197604], [-0.8850553502404057, -1.7368591226663714, -1.2537923316767643], [1.4246859218190668, -0.8661135105711506, -1.5136080785854253], [0.9269782344492056, 0.8701804833679836, -0.15604700541728547], [0.3225846306383627, -0.6976557846517079, -0.514210577491085], [-0.377702936384592, 0.3029408794926028, 0.16746887920199316], [0.3700708703521487, 0.36233390326387604, -1.0306883547623238], [1.054043237868476, 0.1732307239596759, -0.6712788255401204], [-0.37272167889528607, 0.2989536109293656, 0.33675090116307504], [0.49029982163320984, 0.33964699305734275, 0.037957727142624784], [0.8053706570373681, -0.017202230493419134, -1.1785793030888814], [-1.4557458903200533, 0.794394612739935, 2.2662695546146048], [-0.27511793131732915, 0.15556415202795354, 0.14221292156936585], [-0.13692467422550067, -0.17285997071824, -0.21947563451281524], [-1.1339351620788627, 0.3791427547979353, 0.29953005251556486], [0.695534623596336, -0.36304558493675715, -0.2028359616423238], [0.18795183879438737, -0.924339252985892, 0.35258478994295617], [0.1769310572819682, 0.5570117509320243, 0.22289366058191987], [0.44418192363296194, 0.18875196645551676, 0.1583347740319156], [-0.8745734721912665, -0.09291302487562919, 1.232001194211675], [-0.9567675632004167, -0.02954096007490935, 0.03353902727624656], [0.10036099983950934, 0.24879907916313734, 0.09993779607015879], [-1.65341701762537, -0.30861993469151827, 0.25857801729404795], [0.7832684159508245, 0.07700200296646185, 0.9868571969349821], [-0.7745534007832023, -0.3305056887951985, -0.1973008882847426], [-0.23026810196254713, -0.1258740679030908, 0.10006018063529297], [-0.5794456644744986, -0.5132027046017447, -0.2783477525509753]]
| null |
[]
| null | null | null | -53.109801 | null | 2.808244 | 1.094246 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:03:53 |
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|
PO_6735149343083427438324540
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
11508422091405990590214748891057202796737726880220499368416984058479465342873708722786709481390409060737079956293464540741069910376624975255699784368973586
|
CO_1150842209140599059021474
|
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
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu27Zn
|
Cu27Zn
|
A27B
|
[
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29,
29,
30
] |
[
"Cu",
"Zn"
] |
[
0.9642857142857143,
0.03571428571428571
] | 2 | 28 |
[
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[
0,
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[
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[
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[
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[
1.30404029756,
1.83784759631,
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7878845049679088346995787840491883835372756291894468007158241657367275566914541851457898351170289199246811986097867027204631990114930204554293398526204837
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -98.39939 | null | 0.668292 | 0.253689 |
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MD_7964639482890510039065165
| 2025-04-16T21:59:02 |
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PO_4436979184734189207287073
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1152536988231744658625144
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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 |
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[
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2023
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[
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu23Zn9
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Cu23Zn9
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A23B9
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -91.062629 | null | 5.328503 | 1.398445 |
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MD_7964639482890510039065165
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PO_4679047382931078628774886
| null | null | null |
[
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[
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] | 2023-12-01T23:19:40 |
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CO_1152631644793664817938260
|
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 |
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[
3
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2023
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[
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu28
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Cu
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A
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[
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.039911766417876415, 0.08787468887065145, 0.07165719132778674], [0.07656080146694451, 0.10220088208341734, 0.19915002650416494], [-0.08124586773979124, -0.02888172892994288, 0.00954599608046611], [0.0011909355161796764, -0.15135576849409585, -0.022108925957748354], [-0.2184739322738178, 0.01701711098313214, 0.0868220787663251], [0.07307901201096326, -0.036903060154850814, -0.1358880049678935], [0.20035587442533997, -0.09410704571698031, -0.0636230045813311], [-0.042436076628984375, 0.07100773037919653, -0.05890194284815079], [0.21917995751721792, -6.021526292946465E-4, -0.11179212959973137], [-0.07645178664421995, 0.16974790606197085, -0.13000171876162891], [-0.16219297315881376, 0.013649992779356437, 0.06701172006130696], [-0.0552700009004923, -0.13166110948300708, -0.06419687506322079], [0.057947034707587025, 0.17607385110516702, 0.011001241119666666], [-0.028306830006329373, -0.11144503051794324, 0.010046847199964818], [0.09203370720176596, 0.05380395722319167, 0.08909184965078844], [-0.10338770383270174, -0.11774217919287257, 0.1380580170051466], [0.14447189381572914, -0.10341290065493523, -0.046462940198588445], [0.043069082509993514, 0.22266586074009448, 0.09790816632820665], [-0.06685488269842492, -0.0998647767077678, 0.12905812348002713], [-0.10078214672541226, -0.07655617347918735, -0.003443222891338132], [-0.05815889370269326, -0.22847192849190137, -0.11645714125896367], [-0.1667679961672121, 0.10246313472299055, 0.028083143931399254], [-0.1036638404355465, 0.1228221670876649, -0.11102696895721179], [0.28220389479442587, 0.05083484596653301, 0.031235832035759182], [0.045558939923353615, 0.056524185582686695, 0.033540055717970384], [0.06541095051818635, -0.005467196203809292, -0.051700793897986624], [-0.15945166174398048, 0.0043780764182874635, -0.13364908733514463], [0.08247177027458068, -0.06459179668516637, 0.047042981330821035]]
| null |
[]
| null | null | null | -100.664634 | null | 0.288442 | 0.176495 |
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MD_7964639482890510039065165
| 2025-04-16T23:04:33 |
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PO_1171921342843151187839487
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1154660194993705203784457
|
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",
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu27Zn
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Cu27Zn
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VASP
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DFT-PBE
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[]
| null | null | null | -89.548037 | null | 4.332227 | 1.489664 |
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MD_7964639482890510039065165
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alpha_brass_nanoparticles
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[
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"Jörg Behler"
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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"
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu32
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Cu
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A
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -115.796618 | null | 1.626391 | 0.718015 |
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MD_7964639482890510039065165
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PO_9598926960128367704689305
| null | null | null |
[
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[
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CO_1157208336638667720679094
|
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 |
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu38Zn2
|
Cu19Zn
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A19B
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[
"Cu",
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[
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[
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -141.943554 | null | 0.454676 | 0.071589 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:52:40 |
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|
PO_2297310004449108727704870
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
11574033697639695032850764781104604093384687829208396783556702400271399969415659506069298837918315597496887357159199056304388215172736160670125549195538848
|
CO_1157403369763969503285076
|
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 |
[
[
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1,
1
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] |
[
3
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2023
|
[
0.8089789253415741,
0.19102107465842588
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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
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu83Zn13
|
Cu83Zn13
|
A83B13
|
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[
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[
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -312.426824 | null | 0.611756 | 0.302857 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:04:30 |
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|
PO_1280569512032256197141554
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
11577390060236265838916791718759498154007240020772867782713038212532470278643285333631677658063088923295116718482964257287187975279184990263250702266550838
|
CO_1157739006023626583891679
|
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
|
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[
"Cu"
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[
1
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] |
[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -338.859052 | null | 1.642048 | 0.667598 |
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|
MD_7964639482890510039065165
| 2025-04-17T22:16:17 |
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|
PO_1786247861707501724232048
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1158736237292952078588740
|
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
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu10Zn20
|
CuZn2
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A2B
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[
"Cu",
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[
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] |
[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.7591874529876578, -0.1449897142236708, 0.6138208148722082], [0.08269288524520127, 0.28893196055163434, 0.9179516014392668], [-0.8168403533622334, 0.023675756923983018, 0.3191177535873767], [0.11741513472469887, 0.6719627392864586, -1.9821949243245562], [0.11610284308510885, -0.07865985102525429, 0.4778695607383], [0.032739928056841026, -0.18148911100192358, -0.8723885477490181], [0.24652570873264065, -0.5309824051230869, -0.13284484590712], [-0.03158395955927112, 0.14674577846708772, -0.5292829051744798], [-0.30834379808867357, -0.21414367839568785, 0.6377665377486931], [-0.2760039338623972, 1.268180231392959, 0.06164171160039833], [0.3061259635112629, -0.37471994116466184, -0.03290807827868505], [0.17501301346705017, 0.16892772378722706, 0.4448519534160285], [-0.2163208895250077, 0.4368285653076729, 0.0960579996670605], [-0.10140178286401179, 0.049264929675126905, 0.8957233762415557], [-0.07021994401875298, 0.0963367073742148, 0.05300485800378614], [-0.781224388024739, 0.556020847331127, 0.2983108348519803], [-1.7403388552389054, 0.3840556209126074, 0.6554804179997109], [-0.2812546430833431, -0.4456058011995861, 0.20143573823534744], [-0.3927135575645579, 0.15293699764446395, -0.8683863667807855], [1.5387092557386184, -0.5332917710139172, 0.8772926721090376], [-0.4036057838615, -0.16192712097320716, -1.0153491464515987], [0.39469485054549064, 0.03828682849424611, -0.1705120382627666], [1.8977686005538623, -0.14933179518162468, -1.1162891589816166], [0.11133293037004724, -0.13995292088127878, -1.1978651565147531], [0.01984018351500883, -1.1042702747762334, 0.06264392806025766], [0.06217495863419727, 0.33888903150688987, 0.7467037131231095], [0.9563495016396852, 0.12159369344856591, -0.24312876571887426], [0.14054067532644, 0.02739100265127065, 0.08893089852101113], [-0.5901795107459731, -0.22882468400317046, 0.6321954689307783], [0.5711913911991463, -0.48183883157137036, 0.08035009499834694]]
| null |
[]
| null | null | null | -52.542596 | null | 2.206791 | 0.933404 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:49:22 |
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|
PO_7503248878535419912515729
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
11609175343246934868757988562936926036986539309153845810533733986014390168103426752132071236243684754647013706421996327164775274929511979997787665722055503
|
CO_1160917534324693486875798
|
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
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu96
|
Cu
|
A
|
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[
"Cu"
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[
1
] | 1 | 96 |
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
2286501728631336471590476754612086990006129597957944664026258478504991981159284556477691117372074914444676601815463524304740249298601552714105256835162888
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -339.683816 | null | 1.662453 | 0.623821 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:53:17 |
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|
PO_9274147217923651976928368
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
11612528322879073168162567936568826809389399002788243678439095629566139263939281319202794506956180526768781986737237253114665751802704484842658070852378663
|
CO_1161252832287907316816256
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu18Zn10
|
Cu9Zn5
|
A9B5
|
[
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30
] |
[
"Cu",
"Zn"
] |
[
0.6428571428571429,
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] | 2 | 28 |
[
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[
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[]
| null | null | null | -71.725974 | null | 3.231171 | 1.172734 |
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MD_7964639482890510039065165
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alpha_brass_nanoparticles
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[
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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.
|
[
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu25Zn3
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Cu25Zn3
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| null |
[]
| null | null | null | -93.815155 | null | 0.439459 | 0.180879 |
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MD_7964639482890510039065165
| 2025-04-16T22:47:53 |
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PO_2540429850758971633229441
| null | null | null |
[
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[
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CO_1162002204246422516997070
|
alpha_brass_nanoparticles
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[
"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 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu232Zn21
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Cu232Zn21
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A232B21
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true,
true,
true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
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[]
| null | null | null | -776.18488 | null | 1.726947 | 0.78436 |
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|
MD_7964639482890510039065165
| 2025-04-17T00:05:02 |
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|
PO_7068358294161899313182004
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1164124079947046239395549
|
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 |
[
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[
3
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2023
|
[
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu13Zn15
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Cu13Zn15
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A15B13
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[
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[
true,
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.5029378277563308, -0.4234855623828757, 1.8097118774980951], [0.13251677299722253, -0.5041837849047346, -0.842564251979197], [-0.5103045558240293, -0.2840700023022912, 0.18635312613471441], [-0.8318185786278989, 0.3836519575360094, 0.7147613416230882], [0.004661926334060858, -0.03999095643061029, -0.029469997595966], [0.18530103025125, 1.0886240766109487, -0.02644123671932598], [0.49528673555199676, -0.11455709517421242, -0.271820747150773], [-0.6358644347804941, -0.371639758201831, 0.03609984716855001], [-0.1628876855432519, -0.3599515180106547, -0.3685415775088333], [0.1017180286940854, -0.8575923566684679, -2.47830544169733], [-0.6335144454415732, 0.2461400430862094, 1.9691527406039757], [-0.1961618890756157, 0.04439217278768363, 0.07164485002710094], [1.4676151362546213, -0.25512965219409073, 0.7872443716550998], [-0.9952343689963306, 0.34706668587381795, -1.0447445820225878], [-0.7485693064101129, 0.08653874307141361, 0.44283363653303826], [0.9781195560494359, 0.3137400318135395, -1.2391380655541007], [-0.10581585474263283, 0.3060616859035244, 0.20062584037784184], [-0.14600581464680165, 0.32452992815896187, -0.8254864629343598], [0.09800895361714068, 0.5223794901033606, 0.10134007636058279], [1.1886014676874745, -1.9090578053561975, 1.0832355561990115], [1.6641688616270112, 0.872158691023745, -0.559245526356154], [-0.43974265493210735, -0.9250745888184209, 0.21598561752304343], [0.34803753486110084, -1.1377121143095794, 0.11871199973843168], [-0.5025567900976566, 0.15988514993056918, 0.17836110549893525], [0.19231603124940333, 0.8377305758772589, -0.6836355528517775], [-1.066926527342727, 0.25144268861420804, -0.5746135310351462], [-0.8866823450474837, 1.1540062307608683, 0.3894806510057402], [0.502795902798444, 0.24409601516012383, 0.6384653639000265]]
| null |
[]
| null | null | null | -57.959006 | null | 2.624464 | 1.14432 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:58:19 |
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PO_3926669248797692131122954
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1166147558994032780151585
|
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 |
[
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3
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2023
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[
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu28
|
Cu
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A
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[
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1
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[
true,
true,
true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.03576611782917151, 0.11511296792593531, 0.45612676003423036], [-0.19729883140129498, 0.010133750525627325, 0.3814176678910177], [0.034593180043158624, -0.023929782029765728, 0.0510137948264771], [-0.019995992436167054, 0.002365930185640195, 0.12415708444517891], [0.11821783349013777, -0.14958479184568357, 0.11643297287845399], [0.20569965762229123, -0.16937303905363968, -0.004094226502514069], [-0.0840231746149581, 0.024489768548383892, 0.027066015066544588], [-0.05936679850731591, 0.1070067902588125, 0.1424566622579104], [0.0528788738926186, 0.020102950375443986, -0.11573877471487776], [-0.03526886625570616, -0.14879803392696386, -0.09622717833062834], [0.01488206596448878, -0.07177391946343993, -0.2542616473791895], [0.27789163864646266, -0.05573691344310506, -0.213856743154743], [-0.07102418544677759, -0.16743391218338338, -0.019385098052219968], [0.11405572983385182, 0.14730987875260115, -0.036871178461412496], [-0.12014616172229399, 0.011151907832205805, -0.0012711539706373749], [-0.0018522235445937799, 0.15760766573317725, 0.11658672491616458], [-0.019830927539494485, 0.20334092652871777, 0.3290689557070266], [-0.14354886736860367, -0.09393786705341248, 0.2732009159441349], [0.04073709090123927, 0.05671701840590232, 0.00217721112931984], [-0.03732472126161564, -0.025503812088067103, 0.1568018816425669], [-0.028820022426513884, 0.10853916842729933, -0.049101921661901964], [-0.07864493862025894, 0.033251063593577906, -0.00777090566515858], [-0.06258684954458582, -0.0925808381988364, -0.0400470065045583], [0.05524377563653497, -0.0026199552914229064, -0.13372879156874043], [-0.007635151357614782, 0.06141494020029676, -0.06400404224000517], [-0.19794674968729947, 0.14474494509340244, -0.04862781002722249], [0.11394877189457488, -0.09850877629491557, -0.5810238082996954], [0.17293093319718336, -0.1035100883978359, -0.5104989313098307]]
| null |
[]
| null | null | null | -93.052927 | null | 0.600231 | 0.228002 |
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MD_7964639482890510039065165
| 2025-04-16T22:54:05 |
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PO_1173711005455431732068339
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1166164240930526428124658
|
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 |
[
[
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[
3
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2023
|
[
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CC-BY-4.0
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{'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
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu23Zn9
|
Cu23Zn9
|
A23B9
|
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[
"Cu",
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[
0.71875,
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] | 2 | 32 |
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[
true,
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[
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.17202281915505327, -0.28319376995359935, 0.27382877961652496], [0.6169848158355301, -0.35121387712510854, -0.38697279586221334], [-0.052710723670774576, -0.5622614317112463, 0.09601480511466019], [0.5628517572607171, 0.4313315442938729, 0.18274586678842752], [0.5242929059305215, -0.5088215428582857, -0.19030182813330843], [0.3157048697268912, -0.23834291215709352, 0.7532116923514212], [0.5130396965885198, 0.9201005304211817, -0.8387543896133184], [-0.48598345171835144, -0.39816275603820034, -0.5429138717819457], [-0.9139453067041392, -0.387165628685429, -0.1418329123524156], [-0.2294936853445132, -0.1642159180295611, -0.11926273028153547], [-0.06093208681096485, -0.2960189524704549, 0.36637053702985634], [0.8499253236174148, 0.031907918702273365, 0.29411273573536073], [0.0019560961586992612, -0.16707909978866664, 0.06035975899166088], [0.06286812835604969, -0.04634106985431617, 0.10348900534249768], [-0.46756560310738104, -0.5271905404873749, 0.15554204053089152], [-0.08124689618151507, -0.038822132411492676, -0.29211961567460404], [0.1887180278786308, -0.3256499011961982, -0.5455564527912926], [0.1942176199967403, 0.40759099554128947, -0.11770875483684852], [-0.49830058402364147, 0.4939908989799878, 0.17253909690040922], [-0.12954714751970195, 0.18085404823746679, -0.26183457801251336], [-0.6263086685036519, 0.2356849045218894, 0.3711558763707752], [-0.011767944424771977, -0.11963091241866183, -0.0859257918040189], [0.2002216627803819, 0.306187670014692, 0.24246182126097918], [0.1333148437749042, 0.3005379254049052, -0.5350185246682053], [-0.16828083394294638, -0.11893414315077608, 0.08444997793034201], [-0.008265071913452477, 0.07959316188961789, 0.14622178740880315], [0.48394148067571346, 0.6628384043127572, -0.0036160011009393287], [-0.18865889247951134, -0.06777379537865509, 0.34529056701678656], [-0.238199958757483, 0.0952609573311026, -0.15499696641726868], [-0.5145448210513254, -0.2470039341342154, 0.29827895315854197], [0.03615589724249802, -0.46321992260339373, 0.2724079873750723], [-0.18046066927810694, 1.1651663661268647, -0.0016650471508591503]]
| null |
[]
| null | null | null | -89.155292 | null | 1.34659 | 0.587214 |
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MD_7964639482890510039065165
| 2025-04-16T23:04:44 |
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PO_3050197425981640202349018
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1166226088010187623588682
|
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 |
[
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[
3
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2023
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CC-BY-4.0
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{'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']}
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu13Zn15
|
Cu13Zn15
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A15B13
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[
"Cu",
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[
true,
true,
true
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.304986964302136, -0.17198990901989114, -0.40148359436440434], [-0.2835799498208925, 1.6156300118088986, -0.7548026916981655], [-0.10458018201146713, -1.4714892762282386, 0.5302434697445246], [-0.2191408767317129, 0.5317187693973396, 0.9260644639775945], [0.788325263906831, -0.2373658925194677, 1.1979952543928158], [-0.132261719449716, -0.3799356833669979, 0.5699804010693522], [0.1342898065290824, 1.1975339982796842, -0.9209145420455827], [0.9477671554544352, -0.32374779822799926, -2.4292045484771525], [-0.2828708392523209, 1.2217723128265947, 1.3965981498999103], [-0.13353698718724863, -0.47968578882256024, -0.06968875386840168], [0.2123079099186751, 0.9598914549365096, 0.5726774894900614], [-0.4622686140088634, 1.3666129030003122, 0.20767683683632876], [-1.712429003737969, -1.402511175590994, -0.2739568206111402], [-0.6697623882183528, -0.11757968540050955, 0.29705767861150967], [-0.47896485117416476, 0.1573258727008515, -1.1708073689819989], [1.4180792121852686, -0.4065718097929872, 0.2572806380594533], [-0.24057874446467092, -0.22343564937037122, 0.005132952643568882], [0.014769965816592769, -0.4093568299810826, 0.4525215575713911], [-0.35028056626074494, 0.03956980954470738, -0.2750377128628715], [0.4770637766476896, -0.5544396181807588, -0.2666687683353135], [-0.7958966518775692, -0.7817494075247474, -0.870873653089836], [-0.5317686488209447, 0.42675292173944124, -0.11616403536767593], [-0.8961501795569397, -0.6247906885192984, 0.8151274836712167], [-0.09831902879687139, -0.3341895670499097, -0.835789392123555], [0.9310246384115621, 0.30645763596719383, -0.1395286886702044], [0.7353857119525072, 0.1464418739376999, -0.353510901715253], [0.7255486668642009, -0.10493088063928861, 0.2811805952792283], [0.7028427304857772, 0.05406312453759347, 1.3688898729768422]]
| null |
[]
| null | null | null | -58.417648 | null | 2.627567 | 1.167681 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:56:50 |
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PO_7279870019331156088756922
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1167764319657380352849908
|
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 |
[
[
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1,
1
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] |
[
3
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2023
|
[
0.8089789253415741,
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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
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu17Zn13
|
Cu17Zn13
|
A17B13
|
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30
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[
"Cu",
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[
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
6914182494228087623694488197614517985922933664717696135512244792288800063168503159235081081946370331625703681228497890545427569479482121921693461787801243
| 1 |
VASP
|
DFT-PBE
| null |
[[1.1208934925791436, 0.19850673620591763, 0.6562625479306735], [0.23760397677853126, 0.19085307289727416, -0.5628656412239886], [0.8591273059412643, -1.3458563779093828, -0.567092536708875], [-1.9670197524687798, -1.592183083168465, -0.4341016520769731], [-0.5652536829066909, 0.009027147230800614, 0.7666796509456622], [0.5395884054679846, -1.3130789117296222, 1.308004066043449], [-0.14020488910361384, -0.3510688668420504, -1.7991019584543408], [-0.4164289094949078, -0.1573520979648088, 0.024786988206566902], [-1.6213239794128094, 2.4012725854791537, -0.18684472127869878], [-0.924160304125948, 0.2661910571546007, 2.0246505413462934], [0.3832158982451111, 0.10346278007854036, 0.03247818963812969], [-0.3869707389787657, -0.5106588539978842, -0.7306214556669266], [1.4333160905444742, 1.7796849787086824, 0.28865685239051336], [-0.08424480380644059, 0.39283079992107295, 0.4596188339074498], [-0.340374615576943, 0.41983459426332664, 0.18712908541533407], [1.724634035895363, -0.1947421252758868, -1.218405194622819], [-0.6148795956268774, -0.027723189328063426, -1.0089702366596258], [0.13072368485174818, -0.013050925475233241, -0.22407791122689474], [0.26625790586664877, 0.23219283064866997, -0.09234481082322049], [-0.29544405354684133, -0.015102152493385543, 0.2532620020236397], [-1.972773883913534, -2.7712082157446205, -0.3116286409545439], [-0.22732778707415532, 0.9817273296165847, 0.6276713537877089], [0.5793916712839984, 1.1266944181223315, -0.8800555808000711], [1.3303171376833751, 2.5392262156493333, 0.34800771005111014], [-0.13046400331648447, -0.674691709400606, 0.1578539775260313], [-0.3819169763479307, 1.0428522492507653, 0.27904606448144686], [1.4231730840433325, -1.2941329582934722, 0.2519826205192118], [-0.3329868044539061, -0.3719225796758805, 0.3611239415758058], [-0.4911004635152012, -0.6578334926638035, -0.15977767777043037], [0.8646304976054071, -0.3937486841595793, 0.14867564936182967]]
| null |
[]
| null | null | null | -71.372738 | null | 3.415925 | 1.364608 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:41:17 |
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PO_8192787286103292171715661
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1172784557900964974116675
|
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 |
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[
3
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2023
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu22Zn6
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Cu11Zn3
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A11B3
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[
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[
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| 1 |
VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -86.241402 | null | 0.643567 | 0.287566 |
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MD_7964639482890510039065165
| 2025-04-16T22:44:42 |
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PO_6901263901447739533758508
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1173150302125252642634480
|
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 |
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2023
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[
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CC-BY-4.0
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{'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']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu32
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Cu
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A
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[
"Cu"
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[
1
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[
true,
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true
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.11084596321382005, -1.156442094983728, -1.0336965468044874], [0.8853931933466795, 0.1524279189911747, 0.522203626568588], [-0.35706159676673, 0.7443403540417788, 0.8809446686703105], [0.052240211582128465, 0.2121716413902694, 0.36968057671796023], [-0.3401457872933938, 0.38096669619512413, -0.5658728048244286], [0.7036104622326063, -0.18805468296676905, -0.749830690184374], [-0.06804890353977605, 0.5431355009734282, 0.07786692245619166], [-1.4662730198050404, -0.26489162103655833, 0.6657987738147634], [-0.10915417657814167, 0.10584002312314253, -0.15842887644964482], [0.33765387299658606, 0.21594088030805741, -0.2449100267845247], [0.3823139548533239, -0.42725685818411135, 0.4016507161445245], [0.30207184623597777, -0.39851499732860757, 0.11824868674185227], [0.06080815958324494, 0.3708406589824254, 0.63539443691271], [0.6089516575307983, -0.09807477388746494, -0.4768837993460217], [-0.16188186953735922, 0.20155709435875782, -0.2776977773815232], [-0.8252355231537486, -0.3541588200012575, 0.6690836166806338], [0.04367483468532152, 0.5409855435497896, 0.22732778707415532], [-0.11170676893665459, -0.7415275659271402, -0.06706211370577397], [0.04192699797569513, 0.6483075511969518, -0.09210878344760458], [0.1977888838826936, -0.1390268091089819, 0.08923685993384659], [-0.35933085343033144, 0.5015185781774637, -0.14055507351057345], [0.6637136082197252, -0.0696769267885778, -0.776602570917907], [0.3334855986899572, 0.5308517930241622, -0.5137158970219292], [-0.49248371763373455, -0.7113777683517315, 0.09765105589725248], [-0.7726667244408607, -0.023252038933770557, -0.02610699315908557], [-0.06560121223709242, 1.0230223501529945, 0.7152457376750059], [-0.04531005702618999, 0.15977407822439701, 0.5351877033317731], [-0.19650795971567997, -0.12140394595052173, 0.6376318118828731], [0.1592608858042125, -0.11654712990979763, 0.013875735737734192], [0.37214060932132964, 0.24619763582274315, -0.7732786472665316], [0.33715199343536356, -0.9553873944070547, -1.0174543666602514], [-0.22162610615731584, -0.8122822996422779, 0.2571747085619001]]
| null |
[]
| null | null | null | -114.273581 | null | 1.631996 | 0.793927 |
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MD_7964639482890510039065165
| 2025-04-16T22:03:02 |
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PO_2804505613730370109663664
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1174153395475779572484498
|
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"
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu38Zn18
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Cu19Zn9
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A19B9
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -153.682915 | null | 1.863208 | 0.825747 |
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MD_7964639482890510039065165
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PO_1785037966771503222889387
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[
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[
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] | 2023-12-01T23:19:43 |
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CO_1175161884902587629328081
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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 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu16Zn8
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Cu2Zn
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A2B
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[
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -66.038854 | null | 1.461779 | 0.700445 |
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MD_7964639482890510039065165
| 2025-04-16T22:34:55 |
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PO_9855319649461721348402827
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1178393632733219034320148
|
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 |
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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 |
[
[
7.31808927663,
0,
0
],
[
0,
7.31808927663,
0
],
[
0,
0,
7.31808927663
]
] |
[
[
6.3080173861099995,
6.2344776584199995,
4.1875522294100005
],
[
4.08354249006,
6.318278128139999,
4.82163856966
],
[
2.2286289355,
6.7066199613599995,
0.69841838814
],
[
0.06965027673999999,
3.9564923841299997,
4.972692144310001
],
[
5.057910808390001,
0.02331024685,
1.85449021296
],
[
0.42444228816,
1.01990929095,
4.4905219372200005
],
[
1.95216041185,
4.02000949944,
1.69190057971
],
[
2.50003852703,
0.5579007275600001,
3.18740240764
],
[
1.64154938816,
5.6781221277,
4.5207220686100005
],
[
4.91188970701,
1.4353502783399998,
4.13233790123
],
[
6.71557892797,
2.52102039508,
2.5316674363200002
],
[
0.15118057713,
4.49045843598,
0.26486896381
],
[
0.10830136482000001,
4.87586862862,
2.74226929878
],
[
5.14559014552,
4.44203874048,
1.56512035405
],
[
5.477140703100001,
0.31713048433,
6.2752983722
],
[
1.77270061584,
1.63349002245,
1.34123085712
],
[
5.51171183651,
5.17917171794,
6.11710090805
],
[
3.48242916868,
4.77754225025,
7.002551615070001
],
[
0.5752577331600001,
6.6622802205300005,
6.44705864286
],
[
3.51113172916,
5.4427812404900004,
2.68926163869
],
[
3.9749289108099997,
2.45633909037,
2.4825386436400003
],
[
2.6037783861099997,
0.8406188315800001,
5.82011090034
],
[
7.30877046966,
7.26035077416,
1.47363094252
],
[
4.76303750868,
3.71462145274,
4.11320815268
],
[
1.79283050892,
3.00132260736,
3.80465033575
],
[
1.81230951429,
3.34110186729,
6.15139157765
],
[
7.27578157548,
1.9904887019600002,
0.0075090216299999995
],
[
3.9939792828100003,
2.47001831582,
0.045990773070000004
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5524009884864262140224330784893293370801087953846818493214276811866817983217718662034012573733869917012584274264176944266595332776600971444459800626211504
| 1 |
VASP
|
DFT-PBE
| null |
[[0.43121481615821977, 1.0610453833450817, -0.3063018270460356], [-1.8428400423056768, 0.6542766269619836, -0.3762528335540105], [1.2266080458119806, -0.6194134809663231, 0.7684933079256127], [-2.8503750885397166, 0.11373794134119246, -0.06665073701624731], [-1.1599773634093478, 0.14520465854394848, 0.23672003111691087], [-0.5069826890561017, 8.278955876724003E-5, 0.14874609761991112], [1.0589221654062622, -0.15581612025028865, -1.1394491523811057], [0.6499854538693587, -1.115120334962499, 0.997105618712815], [0.6877724596858299, 0.5292628505608654, -0.26159186576569265], [1.0732642994657473, -2.2556457516075787, 1.5601409528212333], [-0.12585092796430492, -0.36491889153668916, 0.06538215414991948], [-0.7223296442686549, 0.37159759209115445, -0.07459082134497373], [-0.32570697971187, 0.1746926538700813, -0.7152565363131059], [1.431936950192836, -0.2767660091797453, -0.9392244042755523], [0.19927806749878013, 0.5336116163900242, 0.7511923470267072], [0.6229955434903766, 0.756319643240795, -0.21993689062594698], [1.6521448352130086, -0.9767974942134697, 1.2463731530811508], [-0.7281336551370141, 0.9471542041870404, 0.48158789179075906], [-1.024028166158887, 0.21602572675027226, -0.7440673027641055], [-0.888099537742903, 0.9410601727525649, 0.4075097486451079], [-1.4317708568544396, 0.01569813447233729, -2.428403392374299], [0.22796696360550736, -0.05697207195340885, -0.06136403233496784], [0.30217006242060224, -0.4214574753035093, 0.47830767691264586], [0.7123475888972906, 2.193263561966033, 1.2790981687329965], [0.9033796106545088, -0.6792615902003852, -0.7674355556126673], [1.3461170878863702, -0.799784675814458, 1.0388294994480562], [-1.4504859251235929, -0.166538653662801, -0.9444735708339125], [0.5304758975741072, -0.764542549043571, -0.4144877257412039]]
| null |
[]
| null | null | null | -87.860554 | null | 2.945144 | 1.453229 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:46:47 |
3041825531422124196325848678941147708576404066449696125360178069937535070226476238811923952299123549364606161371804492589145946458428348003116627647972225
|
PO_3041825531422124196325848
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
11785110265439509363198320854548979439778884954472775544020818448042787640034058575787526722755475868535876537100806484526079278280976975634921790338064573
|
CO_1178511026543950936319832
|
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
|
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