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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cu28
|
Cu
|
A
|
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[
"Cu"
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[
1
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[
10.61585154762,
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.057639016411303944, 0.020153858240772912, 0.7799336936613491], [-0.09455904585459773, -0.0012881232590803496, 0.3623025357912996], [-0.18990587806963902, -0.08180482581668559, 0.35232099464079714], [0.020590945973394986, 0.010075129347369776, 0.7301365453941471], [0.022696166182047662, -0.10062993735028739, -0.10041704991345735], [0.04334984710059546, 0.09208872883399015, -0.5108815116310905], [-0.008816830898280108, -0.13440910576904516, -0.49133854777426467], [0.16682507468288393, -0.06645790419303169, -0.13335598144385688], [-0.08720414486672298, 0.0781039782735314, -0.17911392484076905], [-0.14098290526768115, 0.16910564420544735, -0.2597638106016085], [-0.006240070159257502, -0.1488437995836737, -0.20031987896500636], [-0.003023104447159032, 0.12395191032127749, -0.19786396012853222], [0.17148288725004954, 0.003010248925611324, -0.1327080631578524], [-0.18316907055777806, 0.1545470231630989, -0.010133236304765416], [-0.07568971132687181, -0.08967703299164011, 0.14614208317520735], [0.1760337418779382, -0.009156216667139602, 0.08035472298610412], [-0.02364696055571615, 0.09840490368081008, 0.14740192428688276], [0.049758067481696984, 0.033796137707200725, 0.2154528847101064], [0.08142687348318298, -0.1961618890756157, 0.3310780166145024], [0.024647120132127838, 0.019395896690320043, 0.21292908871986035], [-0.0886069393780089, -0.016513174538461982, 0.4678566521152211], [-0.007610982977105091, 0.08560183266101665, 0.11268173169083277], [-0.0533298455885122, -0.00883791395361835, 0.09120015518461257], [0.10655993232981417, -0.08659479314536161, 0.46493484917785804], [0.017750904153075314, 0.07154509117989073, -0.4277145147512098], [0.006238013275809869, 0.029852063696363885, -0.6661417591296562], [8.932016371347574E-4, 0.00547079574984265, -0.6888903758396187], [0.016895240638859867, -0.05472698367031711, -0.4960827494462309]]
| null |
[]
| null | null | null | -94.395284 | null | 0.78232 | 0.359947 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:29 |
4360154925618232904479629558970380636703351335371609809677720151632010893775239927294058258050357337260690229537983363222771662672139964581769402923318250
|
PO_4360154925618232904479629
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
2285766963341777493403425579185684376605980083717552097108775432963352381257916400427292873416145129953395841147674839447389399624714175002333888236187648
|
CO_2285766963341777493403425
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu74Zn22
|
Cu37Zn11
|
A37B11
|
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[
"Cu",
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[
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] | 2 | 96 |
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3943610340559640961175510293670749463940903068824412421905518613687349256233152036118191654455981220037033884725570629840053469943844389718645598368406468
| 1 |
VASP
|
DFT-PBE
| null |
[[0.08101189724762296, -0.12778182730077067, 0.4361497937699539], [0.030746807996084365, -0.09456881605097399, 0.10871811728724341], [-0.02675902521198532, -0.042895790079530406, -0.5197564494867662], [0.03760908539825094, 0.2283017213866097, -0.31793196027981613], [0.17077377668147795, -0.00580812463525451, 0.40930592211575373], [0.18224090190203357, 0.0415670433723593, -0.2203940329721835], [0.09370595344469183, 0.09257518176935542, -0.4165487229557324], [-0.10253975363141492, -0.027019220968110932, -0.046041793312685535], [-0.08086020209336, -0.0031557734295313794, 0.5730374440933972], [0.07664307680484984, 0.07108897727537805, -0.020686076832848024], [-0.2633026785732616, -0.26403390063889526, -0.00714509887621615], [-0.12581081873707606, 0.12189194154847273, 0.1833747589025414], [-0.08334903106499629, 0.0019458117414610948, 0.58499153647018], [-0.35031501905849277, -0.10959692074024473, -0.15240580749411262], [0.20332087191510337, 0.047720210205954294, -0.03940782997320626], 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[0.08098310087935609, -0.04989382178924078, -0.08359482863698846], [0.12873776388305824, -0.18102785488879183, 0.22950859774950855], [0.0017689197649646319, 0.039973987142167315, -0.14252711051599184], [0.1591508425397641, 0.004006808955989654, -0.14760504152733653], [0.06640802476942659, -0.04052574612699495, -0.053268139085083197], [-0.04565407078280666, -0.0795067727848173, -0.09403094102941789], [0.02543696337601902, 0.06970572315684466, 0.19298297570729842], [0.21690761552844506, 0.04143386016912505, -0.05201292596116498], [-0.12520403812002423, -0.07658394140573038, 0.29373581184358194], [0.18473075931539365, -0.24333959627225668, -0.1651497431147866], [-0.010058160058926801, 0.19771380763685498, -0.16831580096155616], [0.04931583754045583, 0.16743905439200246, 0.596983681190744], [0.20239373170108263, 0.15681473716411462, -0.03331585542217835], [0.10568472842284621, -0.2423126972110258, -0.3121598311048952], [0.13497012072938713, -0.1803598819891729, 0.4381634826651869], [-0.2106387490009207, -0.06361991925615966, 0.21009367488729785], [-0.03222005076545171, 0.17149471432987343, -0.3832246399997636], [0.017228969978238366, 0.11729069327611706, -0.4070495209737], [-0.09303180989473002, -0.1822938666508101, -0.09589190632866411], [-0.011486151392446214, -0.036533849576000636, 0.29277061928577996], [0.005259965196460238, 0.13305876178567388, 0.02790316662973134], [0.04997918245231756, 0.1568188509310099, -0.422378959088049], [-0.03621091887472221, 0.07332480958295544, -0.3459708812170913], [-0.03818398432186444, -0.023636161917616073, 0.14112071645867258], [-0.21545082782665878, -0.04224478646835447, -0.4354288561215584], [0.11199987482794233, -0.08171072339895637, -0.25757991460108387], [0.12557684824490778, 0.08218277815018821, 0.18265793502104122], [0.011040836126033607, -0.09241783018561148, 0.2668857695390388], [0.02463477883144204, 0.22803381231755543, -0.09680207725424184], [0.2602116969723307, -0.18814004362984585, -0.676783559866849], [0.14291483304587072, -0.07003019652070881, -0.11855002016693054], [-0.09943077430031719, 0.34918167627884683, -0.13237381959761202], [-0.21081409831483142, 0.20047465944444076, -0.12926484026651427], [-0.037078923689623455, -0.18839406873562853, -0.32279957495864037], [-0.03489708457254644, -0.2202150841122394, 0.1205919912095685], [-0.09501413131738659, 0.10720116574461386, 0.02167698043374536], [0.03313382123706281, -0.13354572894190106, -0.17671097075307143], [-0.21759101505392123, 0.036169781205769545, -0.25904184451148926], [0.06873590261128555, 0.1602178508282239, 0.28256179251431407], [0.07461498972548342, 0.05127604746605035, -0.38586156457962945], [0.22212078662647164, 0.2865418619854845, 0.9671044309664977], [-0.03676319208041175, -0.6797166756631741, -0.09920400290021561], [-0.0753117589933692, 0.4617415376254073, -0.14885614088435947], [-0.21734470326106714, 0.13348505088019588, 0.8414432505002369], [0.01717600522946181, 0.08817293697055827, -0.10451487596200477], [0.05724820855625362, -0.30386956236920926, 0.28848767372694556], [-0.13665008028524162, 0.25837592849531793, 0.557585621413914], [-0.11043304386170767, -0.43764566225724527, 0.26127202038958564], [-0.15005581815519162, -0.4769059108430838, 0.14686610614877427], [0.019855095920004173, 0.15247779841477982, 0.376934690416901], [-0.18919779594279124, 0.4519008929910678, 0.09129374338147989]]
| null |
[]
| null | null | null | -290.057475 | null | 1.032829 | 0.328499 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:45:49 |
169103538759931637817610013037518295938146402272317478917996449900123234368568674482106236392966010872381134312743908872104933795866948320377320711656570
|
PO_1691035387599316378176100
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
2289968876947477535643945225370863691683620107147314750140130427306029452347305928724238428116893976725974417122739575531222983069101847195557904534667099
|
CO_2289968876947477535643945
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu32Zn4
|
Cu8Zn
|
A8B
|
[
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30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8888888888888888,
0.1111111111111111
] | 2 | 36 |
[
[
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0
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[
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0
],
[
0,
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[
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[
0.5533392218200001,
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[
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[
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[
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[
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[
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[
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[
4.59787078344,
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14.525342430610001
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.3996185152982628, 0.9767625271948599, -0.1527971295700249], [-0.29259475575100735, -0.6701495965273697, -0.4010089685088629], [0.6169323653076154, 0.16656590736848212, -0.40697958693648045], [0.061228792248285945, 0.8693664717435828, -0.10920199911829914], [-0.9367864831692448, -0.9153784402462777, -0.28340305784439607], [-0.5209067615548552, -0.16776507041845234, 0.23699771038234135], [0.1909307202474223, -0.06229991430364099, -0.557445753339475], [0.22064394431107093, 0.49375487160437187, 0.9506452496185361], [-0.16900280003306567, -0.25514764992425754, 0.8686424487700157], [0.5980234357735226, -0.02112213612374628, 0.6451965149824065], [-0.7779863392573022, -0.43173880721650437, -0.19851496373970817], [-0.5238409057929041, 0.43382551547412823, 0.5349326497842666], [0.5779857914475409, 0.43673292022735793, 0.14901092136379387], [0.6405248184519694, -0.14134594519618843, 0.6388314891537052], [-0.7306024294950361, -0.5477084670983788, -0.32756177436077333], [0.42006650787204725, -0.03869511985860132, 1.2687762133719107], [-0.1432588468024874, -0.40271875287470804, -0.7721195934437902], [-0.14039515082251994, 0.22721877225143078, 0.35197389555900904], [0.1708647937740357, 0.13821588280975247, -0.9255276173977621], [0.2921545826932138, 0.4688357286362945, -0.2806586611043913], [0.08683082052097754, 0.3031779353099425, -0.8393755684145037], [-0.7288057418035283, -0.019279168554666853, -0.7508853571721479], [-0.10773389855755088, -0.3457657070931899, -0.6230716481779389], [0.19771792140375025, -0.37631454005743953, 0.4311335692620382], [0.9975576188504325, 1.092398457737356, -0.7579013866120251], [-0.17328368870845245, 0.3031645655675329, 0.08776001761844589], [0.27767669432618497, 0.0930559782752397, 0.44286294712216706], [0.32375859686609937, 0.22300370384636822, 0.42040177987401156], [-0.6376307834411493, -0.2322751059865753, 0.414498524379304], [-0.139620734204486, 0.3958667598897797, 0.35658902779463625], [0.5397555272481048, -1.1291462231919105, 0.9365463420267337], [0.12178395516747201, 0.5370944342877292, 0.4872618047810555], [0.024027998214390216, -0.31913266599237206, -0.8207155217775745], [0.31945096870589335, -0.4098278562905907, 0.038953772952141204], [-0.31774684076952914, -0.32229563851397014, -0.6525796981176861], [0.061898822031352496, -0.35093362675536854, -0.40126453627723135]]
| null |
[]
| null | null | null | -115.820065 | null | 1.662188 | 0.843609 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:52:40 |
2590295709057361042697435354968932727451849323688417574243774675794941584671080965965149014651217729590076303023129148720628161005610621895726090006603093
|
PO_2590295709057361042697435
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
2306455676414498406254355441811784768345560209043837525723296754475931626892038148738593848304563321432248565004856376044125096124687801038694489188448447
|
CO_2306455676414498406254355
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu15Zn13
|
Cu15Zn13
|
A15B13
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.5357142857142857,
0.4642857142857143
] | 2 | 28 |
[
[
7.70404981335,
0,
0
],
[
0,
7.70404981335,
0
],
[
0,
0,
7.70404981335
]
] |
[
[
0.12981240987,
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5.32917223036
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[
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[
true,
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[
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.28688279041692966, 0.14077567426033208, 0.937599466351922], [0.32540256096162024, -0.6312426176736622, 1.012620176337451], [-0.46410181138156653, 0.18915665827383857, -0.4868406578951526], [0.20770871852976708, 0.7411424145015709, -2.3206334983564147], [0.022459110364707924, -0.0193501310336102, -0.03170685834526721], [0.917978340924086, 0.015088782750975928, -1.3221240566905899], [-1.8049949295318102, 1.2088021200266812, 0.39343089566691997], [0.09730807058235963, 0.21365311169342727, 0.43232347633649404], [1.3533393198918726, -2.187107824028128, -1.7519839008776812], [-0.5531648646640882, -0.8085326011172423, 0.2345407631041434], [-0.4307957261557645, 0.1496300432815315, 0.5783154070200242], [-1.716546884400131, 0.11987311044462066, -0.07192869994287433], [-0.5668955901187642, 0.1526757734466145, -0.10640309496693215], [-0.3783508546705965, -0.1814479733329709, -1.1260171892471984], [2.63955430535368, -1.0491843649443042, 0.9240075805299611], [0.018946981877874074, 0.054963011045933034, 0.2221367274731908], [2.3889965908428166, -0.434713574902644, 0.7701444711132003], [-2.0154197626541768, 0.49178746258671063, -1.239456368267622], [-1.0294933054792488, 0.6136495793251927, 0.7639393679725526], [0.4592357393653281, -0.10680110191404919, -0.4826024495513042], [-0.8693243056329062, 2.1979866805826602, 1.5655119897238658], [0.1436188014058232, -0.07834874740379975, -0.05550705671783204], [0.23772790400625116, -0.3124236264070542, 0.9824662649951469], [1.1394460670559343, -0.17461603496165692, -0.44392275631856015], [-0.6897064443474671, -0.125312024501025, 1.3552141691543904], [0.08989197731191778, 0.5312837385481651, -0.6947123844381445], [-0.19227900734734593, -0.5183654820553043, 0.11989573616254463], [0.3825787785972067, -0.19302308493452727, -0.15830700610537254]]
| null |
[]
| null | null | null | -60.93789 | null | 3.111979 | 1.32519 |
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MD_7964639482890510039065165
| 2025-04-16T22:46:38 |
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PO_8117667643233517602929775
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_2334566078853139204091506
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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
|
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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[
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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 | -90.118417 | null | 2.621653 | 1.34998 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:45:26 |
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PO_6585002641361962227827953
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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|
CO_2343641297810462974751376
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu27Zn
|
Cu27Zn
|
A27B
|
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[
"Cu",
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[
0.9642857142857143,
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[
true,
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.001059809196393054, 6.119228256709046E-4, 0.04485908533029639], [0.0, -0.0012238456513418091, 0.04485908533029639], [0.001059809196393054, 6.119228256709046E-4, 0.04485908533029639], [-0.0, -0.0, 0.0393430381446058], [0.001833197372703172, -0.0010577523129454208, -0.016233952610445763], [-0.0, 0.0021170472884765664, -0.016233952610445763], [-0.001833197372703172, -0.0010577523129454208, -0.016233952610445763], [0.0, 0.0, -0.02516905430696479], [0.004750886543170998, -0.002742854077418996, -0.055747197860343226], [-0.0, 0.0054862223756999, -0.055747197860343226], [-0.004750886543170998, -0.002742854077418996, -0.055747197860343226], [0.0, -0.0, -0.06779076466709806], [0.060888892258564545, -0.03515419500350061, -0.1132458319763462], [-0.0, 0.07030890422786312, -0.1132458319763462], [-0.060888892258564545, -0.03515419500350061, -0.1132458319763462], [0.0, 0.0, -0.060907918430455156], [8.479502012868249E-4, -4.890240396748153E-4, 0.049793034500306754], [-0.0, 9.790765210734474E-4, 0.049793034500306754], [-8.479502012868249E-4, -4.890240396748153E-4, 0.049793034500306754], [-0.06356695450738309, 0.03670097135612085, 0.12223081309647034], [-0.0, -0.07340091427051787, 0.12223081309647034], [0.06356695450738309, 0.03670097135612085, 0.12223081309647034], [0.0, 0.0, 0.06851478764066499], [0.0027392545313856377, -0.0015812291503680938, -0.027805978886830663], [-0.0, 0.003161944079874279, -0.027805978886830663], [-0.0027392545313856377, -0.0015812291503680938, -0.027805978886830663], [0.0, 0.0, -0.011440899956598282], [0.0, -0.0, 0.0458978114713512]]
| null |
[]
| null | null | null | -98.31213 | null | 0.142577 | 0.061851 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:44:03 |
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PO_7199842509602944100586964
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_2362072899391295806251845
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
] |
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
|
Cu25Zn3
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Cu25Zn3
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A25B3
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[
"Cu",
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] |
[
0.8928571428571429,
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[
true,
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.0, 0.0, 0.3537237891520831], [-0.0, 0.0, -0.36203359828052156], [0.0, -0.0, -0.38933358383923444], [-0.0, -0.0, 0.2914269601736135], [0.0, 0.0, -0.01289511655407502], [-0.0, 0.0, 0.1954918592925491], [0.0, -0.0, 0.11484814418205254], [0.0, 0.0, -0.17044107578382325], [-0.0, 0.0, -0.012248740930656258], [-0.0, -0.0, -0.10307197222349003], [0.0, 0.0, 0.17722467739411787], [-0.0, 0.0, -0.02333380005081398], [0.0, -0.0, 0.045994999214251875], [-0.0, -0.0, 0.18252886558470222], [0.0, 0.0, 0.01589199573727673], [-0.0, 0.0, -0.027692850297210837], [0.0, -0.0, -0.0016449925372447258], [-0.0, -0.0, -0.005650773051510564], [0.0, 0.0, -0.00414616280956681], [-0.0, 0.0, -0.15451874101569393], [0.0, -0.0, -0.14580681117324312], [-0.0, -0.0, -0.07000397125675148], [0.0, 0.0, 0.24076077864978646], [-0.0, 0.0, -0.17996084660033204], [0.0, -0.0, -0.1799896429685989], [-0.0, -0.0, 0.038849900338035724], [0.0, -0.0, -0.013447903980626468], [-0.0, -0.0, 0.19947964207664817]]
| null |
[]
| null | null | null | -94.823747 | null | 0.389334 | 0.132587 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:05:53 |
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|
PO_1239706542882890002688525
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_2374308202714323716446633
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu26Zn6
|
Cu13Zn3
|
A13B3
|
[
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] |
[
"Cu",
"Zn"
] |
[
0.8125,
0.1875
] | 2 | 32 |
[
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[
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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 |
[[-0.20634397636226237, 0.019711114078669843, -0.17255503774712838], [0.19515504462799918, 0.17665594912084726, 0.09593972886882157], [-0.13203494804961444, -0.11829290973597639, 0.10436986567894663], [0.20644064988430114, 0.06989084266713166, -0.01299024741352806], [0.036369813121051885, 0.04475675537877663, -0.2666075760527464], [0.19647607802224168, -0.07209582172299454, 0.19193962157848643], [0.08888410442257748, -0.16984303692142388, -0.031055854734091268], [0.1144758482780309, 0.13854909792826905, 0.044640027243123444], [0.19943696174510978, 0.01353583574801279, -0.06278379613469671], [-0.12064187063317362, 0.0189300125894311, 0.16172966016223433], [0.12492070242511276, 0.031703773020095756, 0.13804516148359888], [-0.04984291392391186, -0.029864919217911595, 0.21737607073364354], [-0.3584870169959398, 0.12228172096179925, 0.00970900409369105], [0.08290320157772177, 0.09564816564011956, -0.06598379255835221], [0.07293091640273366, 0.03425019472826577, -0.05090683688720017], [0.048751223034080485, -0.09607805428067492, -0.13005314084781974], [-0.20351781850521425, -0.07647184125783438, -0.3454556319134591], [0.008361231214629335, -0.012406092514400205, 0.17177805002478488], [-0.04011694054177783, -4.6588410088894077E-4, 0.17139701236611082], [-0.3382308288036472, 0.021234750492504204, -0.29597267259288307], [0.023667015169330573, 0.023953950410275416, 0.02117818619769429], [-0.014884122847936415, 0.04418905554722984, -0.14897389746173648], [0.15842990489136866, 0.03882110396976886, 0.2192097823272086], [-0.007821813530487503, 0.09228618964496295, -0.1843070413251812], [0.03444097066803376, -0.12781987964455188, -0.028260035907895716], [-0.13646598921667843, -0.13113608998299867, 0.34271997692810685], [-0.21042071935547157, -0.08460115886374305, 0.09505886853237262], [0.3536769950536494, -0.11037802222948347, -0.44047182011429337], [0.34975503253987467, -0.025719784850068598, -0.06268815105438176], [-0.15375769414006962, 0.06722872126503227, 0.3066170444343854], [0.060400896660613546, -0.05723998102246309, -0.2022070695282099], [-0.38291096527399954, 0.05878778581680714, 0.20956505584125612]]
| null |
[]
| null | null | null | -100.418634 | null | 0.575575 | 0.253661 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:05:35 |
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PO_5877617734433433479667859
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_2379710495329094622882839
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu30Zn2
|
Cu15Zn
|
A15B
|
[
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] |
[
"Cu",
"Zn"
] |
[
0.9375,
0.0625
] | 2 | 32 |
[
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -104.960839 | null | 0.455646 | 0.246635 |
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MD_7964639482890510039065165
| 2025-04-16T21:49:49 |
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PO_6869544153547795589157974
| null | null | null |
[
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[
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CO_2380619822848103781538857
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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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Cu15Zn15
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CuZn
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AB
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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 | -64.999997 | null | 3.620673 | 1.065083 |
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MD_7964639482890510039065165
| 2025-04-16T23:05:56 |
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PO_4680262846933660546658708
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
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] | 2023-12-01T23:19:43 |
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CO_2382223821867043650247484
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu25Zn3
|
Cu25Zn3
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A25B3
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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 | -93.471011 | null | 0.45805 | 0.130873 |
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MD_7964639482890510039065165
| 2025-04-16T23:56:37 |
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PO_1100405362987559884211025
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_2384947070284664155621042
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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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Cu13Zn15
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Cu13Zn15
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A15B13
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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -57.039051 | null | 3.002869 | 0.955856 |
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MD_7964639482890510039065165
| 2025-04-16T23:05:56 |
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PO_1307573291038646722715737
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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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
|
Cu27Zn
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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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[
1,
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -98.276804 | null | 0.56292 | 0.24126 |
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MD_7964639482890510039065165
| 2025-04-16T22:55:55 |
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PO_3000226929117539055271170
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
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] | 2023-12-01T23:19:41 |
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CO_2395091863898555391087944
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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']}
|
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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[
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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 | -115.410859 | null | 1.49197 | 0.697485 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:42:23 |
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|
PO_1276929436539308837951387
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_2396991906284748858989517
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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[
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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 | -304.590974 | null | 0.651369 | 0.244183 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:44:42 |
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|
PO_1271872896255119525950713
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_2406654431722934150454232
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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,
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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
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A2B
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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 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.23780092336864214, -0.5140897355885365, -0.32850177009634174], [-0.4076228772347278, -0.2132196235068386, -0.1459240535297582], [0.5214657196317495, 0.6518093952665475, 0.619004675381106], [-0.6866884821089271, -0.04848279974416434, 0.6907487700345553], [-0.10608890602030616, 0.3765896482185605, 0.2065049274920397], [-0.05436908595042892, 0.2347346243690828, 0.14511107034708118], [0.46043953040305546, -0.8439336221344589, -0.0505437969586929], [-0.12855984346483795, 0.0955890302410001, -0.32169194322208977], [-0.009219980054016233, -0.2859520506568756, 0.054223047225646956], [-0.09395689322530308, 0.43010667020080734, -0.4097676924497474], [-0.752948411270124, -0.43127755110337257, 0.10933312543808577], [-0.27485259335258444, 0.11586013083828811, -0.5784557893153252], [0.7067734347542043, -0.15774599114503057, -0.04376585177787929], [0.3965789557835227, -0.12905709503830332, -0.08274790687742545], [-0.7231297719297842, -0.35735573109974156, 0.11987516732806829], [-0.07848810125737692, -0.20020675037538654, -0.03748104440363577], [-0.0863268840763074, 0.014220777936074677, 0.4757566272167187], [0.3094010361807571, -0.08133894171579666, 0.3205107779022864], [0.2674277583274902, 0.031163841115092017, -1.0456892057459135], [0.41728251612567563, 0.3020836733158016, 0.258471059354771], [-0.3486510003493575, 0.3608447196477895, 0.2928127853964565], [0.4692296218165164, 0.18427978761950006, 0.04287419280333026], [0.5503855009054737, 0.4380734940143529, 0.028149992643447336], [-0.1102808344865828, 0.02730307088388433, -0.3188030504198888]]
| null |
[]
| null | null | null | -65.78179 | null | 1.079794 | 0.605087 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:03:17 |
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|
PO_8523497696170142713895195
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
2415605721225217534406720630003477750976486086184606176016193506415337647128158677174661907993437491369815457457839147435752120931931113434223948657685386
|
CO_2415605721225217534406720
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu22Zn10
|
Cu11Zn5
|
A11B5
|
[
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30,
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30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6875,
0.3125
] | 2 | 32 |
[
[
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0,
0
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[
0,
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[
0,
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[
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -93.229034 | null | 1.748911 | 0.770453 |
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MD_7964639482890510039065165
| 2025-04-16T23:56:37 |
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PO_1182777784441586941256002
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
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CO_2437027595088963903221686
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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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{'source-publication': 'https://doi.org/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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Cu32
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Cu
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A
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -115.398412 | null | 1.463671 | 0.654847 |
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MD_7964639482890510039065165
| 2025-04-16T21:58:31 |
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PO_1122413061285636526959824
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_2440741251090157109327643
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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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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Cu18Zn10
|
Cu9Zn5
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A9B5
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[
"Cu",
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[
0.6428571428571429,
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[
true,
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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 | -76.575675 | null | 0.793484 | 0.344914 |
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MD_7964639482890510039065165
| 2025-04-16T22:03:13 |
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[
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[
"DS_agiti2oe5bqb_0"
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CO_2454376541178543128558253
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alpha_brass_nanoparticles
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[
"Jan Weinreich",
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"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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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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Cu16Zn8
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Cu2Zn
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A2B
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -65.375611 | null | 1.238703 | 0.668855 |
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MD_7964639482890510039065165
| 2025-04-16T22:59:47 |
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PO_9506436087528947982888011
| null | null | null |
[
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[
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CO_2461642002454841972041126
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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",
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] | 2 | 53,692 | 53,696 | 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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Cu14Zn14
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CuZn
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AB
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -61.368222 | null | 3.911278 | 1.133207 |
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MD_7964639482890510039065165
| 2025-04-17T22:37:27 |
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[
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alpha_brass_nanoparticles
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[
"Jan Weinreich",
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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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Cu257Zn24
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Cu257Zn24
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A257B24
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -864.103864 | null | 1.667004 | 0.689409 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:03:17 |
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|
PO_8846975674664956135844895
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
2479843544525982358149513204205439591493664462632403847763158870878486168143083506181334223532502607747038552593128100517221819357458203416768148323785280
|
CO_2479843544525982358149513
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu27Zn5
|
Cu27Zn5
|
A27B5
|
[
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29,
29,
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30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.84375,
0.15625
] | 2 | 32 |
[
[
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0,
0
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[
0,
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[
0,
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]
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[
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],
[
5.44686119516,
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8.32752086298
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.18503877761167675, 0.11232589085439221, 0.036150755033878934], [-0.3184235554238005, 0.1980537076265764, -0.06846902198395513], [-0.03448622210388169, -0.030890789837418695, -0.16502478744534288], [-0.09971410999522867, -0.08165313066242263, 0.16325998144727352], [0.14288809356105148, -0.12199581416257822, -0.05503294508315256], [-0.10962777399195922, -0.04539181814323341, -0.0397688130182659], [-0.03869203453342987, -0.055178983807934526, 0.016877242908693076], [-0.1285130493664043, -0.13924278187098338, 0.11524306580399812], [0.17496981891464986, -0.07239098449772992, -0.18991204871998194], [-0.004311227706239381, 0.20849701911107255, 0.05797994484274917], [0.023605822886763484, 0.13150581478271076, 0.314988045845391], [0.15198106106217635, 0.15854097659754085, -0.0868591026683825], [0.14784981065760489, 0.0010988899818980867, -0.13620785034400046], [0.029834065966197094, 0.04183083867451828, 0.10947813572114393], [0.07264192427834118, 0.00807121064851304, 0.1204007010489386], [-0.05296886254345256, 0.07789571882445852, -0.20986896037064395], [0.08874680745244795, 0.11099868680980682, 0.10359904860694605], [-0.019412865978763016, 0.028127881146385276, -0.01852583499197116], [0.02599900677808482, 0.17874162893674742, -0.04023983932777392], [-0.15744568616167612, 0.12328599430510621, 0.07128283854031749], [0.02457615765318449, -0.11908275297986756, 0.10173294109908075], [0.12697707165188415, -0.0764677274909391, -0.007776047873777663], [-0.04362495526171641, -0.10205484335863536, -0.021427069094857917], [-0.1323167410819402, 0.011890843210768064, 0.43505347489236534], [-0.03530897548293501, -0.09494214039671943, -0.18717073730514863], [-0.03405787612591206, -0.151797998435337, -0.1401570665634564], [-0.11830885058269554, 0.09221368450343387, 0.16767302488417074], [-0.10902099337490742, -0.086216840811859, 0.34570194370631324], [-0.16112905019552543, -0.06674586787570035, -0.27695164291089425], [0.1591127901959829, 0.20546105914236582, -0.19817506374998675], [0.17110802024171837, -0.2154030052865013, 0.022985158306440136], [0.07203514366128937, -0.22908282287584844, -0.34084152811955576]]
| null |
[]
| null | null | null | -98.317284 | null | 0.454885 | 0.225059 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:06:19 |
3104981058025147030276871877807853187636259200071894618034824029119550480421565319422355159124334280853694473338531827725213528072608472351018990974980519
|
PO_3104981058025147030276871
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
2482450671863181924075720844585689328764271194180248502965090114993701729809816686572781505786549380026643613630863787333071905164091977089890198598987990
|
CO_2482450671863181924075720
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures 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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Cu24Zn12
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Cu2Zn
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -98.515221 | null | 1.651777 | 0.775438 |
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MD_7964639482890510039065165
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PO_4788217437536335212361288
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[
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[
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CO_2488656526020515813341982
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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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Cu20Zn8
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Cu5Zn2
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A5B2
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[
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DFT-PBE
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| null |
[]
| null | null | null | -81.438846 | null | 0.644383 | 0.255187 |
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MD_7964639482890510039065165
| 2025-04-16T22:42:12 |
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PO_5401985159083975193131141
| null | null | null |
[
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[
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CO_2502796722897703820113617
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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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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu21Zn3
|
Cu7Zn
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A7B
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[
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| 1 |
VASP
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DFT-PBE
| null |
[[0.15868187311370374, -0.3327209522682995, -0.24765082397849605], [0.06305376208719858, 4.921093648462653E-4, -0.4281917117110607], [0.06711507845455052, 0.26518164160267466, 0.2782227968815316], [0.2593766022925916, 0.4635639363600104, 0.4261888214539278], [-0.42514649576683966, -0.09753175665728975, -0.7488603554179529], [0.6919746725693446, -0.83687131281701, -0.0036638236410968025], [0.002777821096028762, -0.13267515302269028, 0.8449414950237993], [-1.1715833282626187, -1.0505645337376661, -0.23123278029948713], [-0.6069667650038322, 0.27502280045787614, -1.1709374668600618], [0.4278266148991058, 1.1643050461831683, 0.6033955011178789], [0.43893789928322086, -0.10635013021815559, 0.23142509890184085], [0.12348808310383616, 0.3702955848688026, -0.9840675487591295], [0.3788907865756002, 0.0732610461960788, -0.24602485761314197], [-0.29055072782492175, 0.3213895813552877, -0.23214295122506484], [-0.39307556905134133, -0.22050767578266522, 1.905475742832144], [0.626817747156941, 0.01793910898853376, 0.6662456317437617], [-0.15246185756806063, -0.7093645936773604, -0.157878145906541], [0.42139062659146126, -0.21918767083014656, -0.4394114966970384], [-0.3537099051888115, 0.7046543305822801, -0.5099528287544841], [-0.6633156012726081, 0.08174106242980896, -0.10756780521915449], [-0.4342878000289839, -0.9932546186779837, 0.2422026539465774], [0.7115736865001185, 0.15289997374240655, 0.14819382441422158], [-0.7496656252877014, 0.35581152585143083, -0.09355014452353361], [0.8688563646485697, 0.4524685928226146, 0.25484066006969824]]
| null |
[]
| null | null | null | -77.400898 | null | 1.958053 | 0.881991 |
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MD_7964639482890510039065165
| 2025-04-17T00:10:30 |
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PO_8058568556129727775571884
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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CO_2506803799479967315183112
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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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2023
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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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Cu20Zn12
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Cu5Zn3
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A5B3
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[
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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -80.068451 | null | 1.888831 | 0.951148 |
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MD_7964639482890510039065165
| 2025-04-16T22:47:30 |
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PO_5683922356949864233807873
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_2516752968378173363761273
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu25Zn3
|
Cu25Zn3
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A25B3
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[
"Cu",
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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 |
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| null |
[]
| null | null | null | -93.7027 | null | 0.447029 | 0.199856 |
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MD_7964639482890510039065165
| 2025-04-16T22:40:27 |
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PO_1468372604580906051626989
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_2527201325014416096136751
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu32Zn4
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Cu8Zn
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A8B
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -116.579975 | null | 1.954656 | 0.990636 |
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MD_7964639482890510039065165
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PO_5712711520076652818750227
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_2527622998085671283326513
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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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Cu14Zn14
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CuZn
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AB
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -61.94797 | null | 2.046037 | 0.966648 |
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MD_7964639482890510039065165
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PO_6153749919116181008675189
| null | null | null |
[
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[
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CO_2532905886535075942994923
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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
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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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[
true,
true,
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 | -128.059653 | null | 0.538256 | 0.248254 |
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MD_7964639482890510039065165
| 2025-04-16T21:59:02 |
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PO_1215092186030161115926233
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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CO_2535673602418954376881540
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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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{'source-publication': 'https://doi.org/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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Cu25Zn3
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Cu25Zn3
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A25B3
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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 | -93.419481 | null | 0.643771 | 0.266068 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:43:44 |
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PO_9466135696206955590516122
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_2543624164933322155517587
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
A5B3
|
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[
"Cu",
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[
0.625,
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[
true,
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true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.37031769636586465, -0.24549983811313356, 0.556631741715074], [0.8278503362365525, 0.6360963483892148, -0.24970667898440554], [0.6827567493987761, -0.21752776588790648, 0.1493148258931817], [-0.45329648841028697, -0.8186123584523695, -0.10485271906827855], [-0.5402075273857222, 0.14924489185596218, -0.6463416848418763], [0.08741908918700066, -0.0043719057679445636, 0.24609684853380911], [-0.01734107012613438, 0.4209057163186816, 0.1500619888055345], [0.7400306689981251, 1.2294043788590383, 0.5281017398546765], [0.088112773129715, 0.3139966280236317, 0.27432963073602373], [-0.4849699223995301, -0.912038575748183, 0.08348272848909245], [-1.0840973903635698, 0.11046698243859362, -0.3404970001420772], [-0.4387178127543241, -0.22794896587534058, 0.1608431433963044], [-0.5690177796158599, -0.45663172492062437, -0.8197436443485676], [0.2533098245637972, -0.5684845325820609, 0.15483910061266282], [0.5409094388622271, -0.04688100175931992, 0.14922380880062394], [0.1890090768864709, 0.3916259804416218, 0.357599986009148], [0.5477645171723269, -0.06775374076504066, -0.14320691049543466], [-0.16040194189678708, 0.47373573922941903, 0.18863369565727783], [-0.5769527217359671, 0.7744634121323684, 0.08314797070799013], [0.09120684005581738, -0.7337036955132051, 0.07101081570436799], [-0.4835337035322202, -0.10973113238520281, -0.08417281288577341], [0.31238454562154916, 0.27752191384675057, -0.381365731583965], [0.3918105857310469, 0.24721579312932163, -0.21776585014697006], [-0.7881452866051631, -1.2918631874090087, 0.03560979468715138], [0.3730559224555265, 0.3644005569078856, -0.3181705587597416], [-0.7677173486449931, -0.06316689067681841, -0.37415892620431984], [-0.1817009699970298, 0.4182878179107064, 0.2974119767853645], [-0.5071066162838215, 0.12365417644223257, -0.5110686880248252], [0.18723912867978246, 0.5958508526319599, 0.2739609343780354], [0.6271458200668386, -0.8867214258329886, 0.09400317310287483], [-0.1441628470777222, -0.2790645764324755, -0.20349005057867117], [0.8870464134177147, 0.4031316722268205, 0.5402388948582986]]
| null |
[]
| null | null | null | -80.669072 | null | 1.529043 | 0.764215 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:57:37 |
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PO_7461143383434125438796115
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_2547367354275729489104933
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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[
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[
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -115.548617 | null | 1.6168 | 0.67722 |
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MD_7964639482890510039065165
| 2025-04-16T22:49:16 |
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PO_5852315052122524931661317
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_2551261185967889547566502
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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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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Cu14Zn14
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CuZn
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AB
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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 |
[[0.5742798016957676, -0.2729957418202335, 0.1651188898630721], [-0.16309800187577242, -0.0971280932806917, 0.12338009672283544], [-0.5392464485948155, -0.28355578144038285, -1.1909200895538192], [0.25477278291592637, 0.10702273110553168, -0.04498918320835919], [0.00622824307943361, -0.1701531121011546, -0.25418194314559367], [0.8839862850684983, 0.47770758116679884, -0.32308959552475663], [-2.123001451836603, 0.8294876154608685, -0.4653086877444653], [-0.0681887716142151, 0.3026097212575338, -0.08457801892495717], [-0.07188601961133595, 0.029675171719867423, -0.016879814013002616], [-0.10773595544099852, -1.2091533328753645, -0.9017495305222594], [0.4047535248252793, -0.3263497557892554, -0.3484478831089037], [-0.0026528654265850393, 0.1120420409386188, 0.2673197719464894], [0.1761828659278916, -0.1943718862553128, 1.0309953446168831], [0.30689369525809207, 0.24326092048038472, 0.012598925337615825], [0.08205679403902066, -0.7069755235529344, -0.3716495283982072], [-1.042864590551451, 0.31645100419752015, 0.5084286781197878], [-0.7287954573862901, 0.28544297200358637, 0.5941534095668005], [0.6424536609049875, 0.5282986864447873, -1.0297874398122604], [-0.8169905058539105, 0.3097008269432496, -1.4489700020226872], [0.5225445550000332, 2.4116958423500356E-4, 0.9194335859632867], [1.6855547930529162, -0.7133086676881971, -0.22390204769212207], [0.7980496946263793, 0.1069620530438265, 1.0951834779254515], [0.195514999231335, -1.8879685793676133, 0.4330346437885133], [-0.9483934764642397, 1.4984647884230873, 1.2567794406635897], [0.1727488990120678, -0.340542765798787, 0.04440605675095515], [0.014103021358697673, -0.41269875136262485, 0.3116399538135059], [0.18194985289419344, 0.6782177218507113, -0.034213170826208374], [-0.289219924234303, 0.7896164724910828, -0.02380379791859819]]
| null |
[]
| null | null | null | -59.914164 | null | 2.326305 | 0.975167 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:58:31 |
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PO_1023417195628560876897063
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_2551686994750552940389724
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures 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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Cu20Zn12
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Cu5Zn3
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A5B3
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VASP
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DFT-PBE
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[]
| null | null | null | -81.581704 | null | 4.695649 | 1.430857 |
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MD_7964639482890510039065165
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PO_8706355393898915923228536
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[
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[
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CO_2552250552122875225281287
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alpha_brass_nanoparticles
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[
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"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"
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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 | -126.835414 | null | 0.515826 | 0.212944 |
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MD_7964639482890510039065165
| 2025-04-16T22:05:35 |
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PO_9631207924168483932822194
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
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] | 2023-12-01T23:19:40 |
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|
CO_2586253202671954345524104
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu13Zn17
|
Cu13Zn17
|
A17B13
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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 | -58.222414 | null | 3.322074 | 1.332725 |
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MD_7964639482890510039065165
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PO_1026726306631207936573990
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_2587360355825876497022651
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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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{'source-publication': 'https://doi.org/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 | -49.520478 | null | 2.797433 | 1.197391 |
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MD_7964639482890510039065165
| 2025-04-17T00:04:32 |
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PO_1514624095000457530772441
| null | null | null |
[
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[
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CO_2587397973845935228503511
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu38Zn2
|
Cu19Zn
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A19B
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[
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[
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[
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VASP
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DFT-PBE
| null |
[[0.0, 0.0, -0.1470846500150853], [0.0, 0.0, -0.1470846500150853], [-0.0, 0.0, -0.0844000985067369], [0.0, 0.0, -0.04467910802862848], [0.0, 0.0, -0.04467910802862848], [0.0, -0.0, -0.0844000985067369], [-0.0, -0.0, -0.015678079858722865], [0.0, -0.0, 0.4320668801264018], [0.0, -0.0, 0.4320668801264018], [-0.0, -0.0, -0.015678079858722865], [0.0, 0.0, 0.013511153146641192], [-0.0, -0.0, -0.003266845135703577], [-0.0, -0.0, -0.003266845135703577], [0.0, 0.0, 0.013511153146641192], [0.0, -0.0, 0.00794882608337886], [0.0, -0.0, -0.002485229425602926], [0.0, -0.0, -0.002485229425602926], [-0.0, -0.0, 0.00794882608337886], [-0.0, 0.0, -0.006556830210193029], [0.0, 0.0, 0.008749982186232028], [0.0, 0.0, 0.008749982186232028], [-0.0, -0.0, -0.006556830210193029], [0.0, 0.0, -3.8000921695025084E-4], [0.0, -0.0, -0.001859936857522405], [-0.0, -0.0, -0.001859936857522405], [-0.0, -0.0, -3.8000921695025084E-4], [-0.0, 0.0, 0.005370008460908619], [0.0, -0.0, -0.007081849710201427], [0.0, -0.0, -0.007081849710201427], [-0.0, 0.0, 0.005370008460908619], [-0.0, 0.0, -0.008031101421284192], [-0.0, 0.0, -0.0012608695533992084], [0.0, -0.0, -0.0012608695533992084], [-0.0, 0.0, -0.008031101421284192], [0.0, 0.0, 0.2126400965954679], [-0.0, -0.0, -0.1770920084117455], [-0.0, -0.0, -0.1770920084117455], [0.0, 0.0, 0.2126400965954679], [-0.0, 0.0, -0.18042878758466863], [-0.0, 0.0, -0.18042878758466863]]
| null |
[]
| null | null | null | -141.98964 | null | 0.432067 | 0.068029 |
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MD_7964639482890510039065165
| 2025-04-16T22:04:13 |
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PO_5296540678182170144504119
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_2602604378526853592148578
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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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{'source-publication': 'https://doi.org/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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Cu12Zn16
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Cu3Zn4
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A4B3
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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -53.628222 | null | 3.337844 | 1.235396 |
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MD_7964639482890510039065165
| 2025-04-16T22:55:55 |
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PO_1167789244785367933423102
| null | null | null |
[
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[
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CO_2606488982186064232754249
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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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[
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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
|
Cu28Zn4
|
Cu7Zn
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A7B
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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 | -99.964788 | null | 0.410936 | 0.256712 |
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MD_7964639482890510039065165
| 2025-04-16T22:08:08 |
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PO_1944217999691942017222431
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_2612883373792601308496664
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
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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
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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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[
true,
true,
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -94.624286 | null | 0.604752 | 0.35054 |
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MD_7964639482890510039065165
| 2025-04-16T22:05:35 |
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PO_2521829417045283357849877
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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CO_2617524542951417016878128
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu26Zn10
|
Cu13Zn5
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A13B5
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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
| null |
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| null |
[]
| null | null | null | -103.439206 | null | 1.75365 | 0.789564 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:56:50 |
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|
PO_3394165154988545074520227
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_2628609827827993772413159
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu20Zn12
|
Cu5Zn3
|
A5B3
|
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[
"Cu",
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] |
[
0.625,
0.375
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| 1 |
VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -81.564506 | null | 1.210896 | 0.515565 |
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MD_7964639482890510039065165
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PO_1068960468027630349218634
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[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_2636034267698870735899160
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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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{'source-publication': 'https://doi.org/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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Cu19Zn9
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Cu19Zn9
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A19B9
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[
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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 | -80.003443 | null | 0.586386 | 0.229293 |
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MD_7964639482890510039065165
| 2025-04-16T23:57:28 |
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PO_6158968178730286792281589
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_2637062908969198672865233
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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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{'source-publication': 'https://doi.org/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
|
Cu18Zn6
|
Cu3Zn
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A3B
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30
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[
"Cu",
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[
0.75,
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[
1,
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -70.287985 | null | 1.788536 | 0.906218 |
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MD_7964639482890510039065165
| 2025-04-16T21:58:24 |
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PO_4991048827956788261663844
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_2638543987448984915893174
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 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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Cu27Zn5
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Cu27Zn5
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A27B5
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -102.685657 | null | 0.394115 | 0.217751 |
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MD_7964639482890510039065165
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PO_1218300998277702810260157
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[
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[
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CO_2648216888443871131071403
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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"
] | 2 | 53,692 | 53,696 | 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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Cu27Zn
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Cu27Zn
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A27B
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[
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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 | -98.296087 | null | 0.521714 | 0.27383 |
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MD_7964639482890510039065165
| 2025-04-16T22:52:56 |
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PO_6725255538432060965260682
| null | null | null |
[
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[
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CO_2656758010927006049044708
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
A7B2
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[
"Cu",
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[
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.8662096698723276, 0.3215736724238509, 0.35410482681075717], [0.49350187494031295, 0.6717884184142715, -0.31704904305991954], [-0.33414277295147604, -0.07868093408059253, 0.48414974012478634], [-0.4399678836696232, -0.37371772470480247, -0.945615141147349], [0.020655737801995436, -0.05685174427172231, 0.06383692045988495], [1.4651062526693706, -0.9815823193335267, -0.24919965721456397], [-0.609205682636581, 0.12022586595588979, 0.18896485389234677], [0.3403530183007429, 0.03233780734282872, 0.023234041203603766], [-0.1598229292062783, -0.13432477354769218, 0.5760317521722893], [0.15272102488246242, -0.48175861311691265, 0.4936556269780236], [-0.33520001104355956, -0.6279937702681253, -0.21046391390787186], [0.1826209111189838, -0.18056608455479814, 0.09162490161654883], [-0.7186164554248149, -0.06019520831585022, 0.43734072928613354], [0.9224813730118173, 0.41389688597087126, -1.7583268152093203], [0.41278462624656354, 0.5413367563984729, -0.2746376490323068], [-0.07418870063096142, -0.47235351355260946, 0.20333886964527015], [-0.12237582337952847, -0.8002613585534469, 0.5313994382420946], [0.10435701015739893, 0.03801891942519187, -0.4931696882635202], [-0.8404055528009061, 0.5473027468383332, 1.6160480733696303], [0.2842016428429397, 0.637194724150251, -0.3585497519410927], [-0.10161415607997992, -0.018208046499311816, 0.24639201130854452], [0.469573635573133, 0.19016607382576461, -1.360001051157895], [0.5222997858697649, 0.2433529660146663, -0.6047694992608978], [-0.6025408660453873, -0.1841656305881564, 0.19206509146879205], [0.23640172840338958, -0.39187897710568065, 0.8029245083972703], [0.19793286572402793, -0.5052986157333519, -0.19581273311037992], [-0.6973775911654154, 0.15087497198821156, 1.393325134113864], [0.6130006325974644, 0.11489390983876238, 0.014928860062922438], [0.4757617694253377, -0.28949760349973347, 0.10644011886898955], [0.6094874756689067, 0.18430601288345738, 0.17721079343084634], [-0.1454468565699073, -0.4095969711235938, -0.4203467582417873], [0.7608704978686838, 0.8205432577888351, -0.5386957180517117], [-1.561125171550926, 0.813291715194204, 0.43520876959266175], [-0.4044475634124439, 0.23989791604350427, -0.45380762394702384], [-0.0669587553125304, -0.15575698485116918, 0.34392993861617716], [-0.18446490712978705, 0.12168471054112368, -0.595704813907178]]
| null |
[]
| null | null | null | -107.102607 | null | 2.028299 | 0.847951 |
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MD_7964639482890510039065165
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PO_1127372306813004715491387
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_2672408440606240743400560
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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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{'source-publication': 'https://doi.org/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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Cu15Zn13
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Cu15Zn13
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A15B13
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[
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VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -61.863735 | null | 3.756108 | 1.389524 |
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MD_7964639482890510039065165
| 2025-04-17T22:26:41 |
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PO_1160777524624430181085201
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_2677983684801406839885021
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu29Zn3
|
Cu29Zn3
|
A29B3
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[
"Cu",
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[
0.90625,
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[
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -101.683944 | null | 1.341305 | 0.812869 |
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MD_7964639482890510039065165
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PO_4300321445221350098807346
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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CO_2690646666490703306050608
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu28
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Cu
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A
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -100.693485 | null | 0.60106 | 0.271725 |
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MD_7964639482890510039065165
| 2025-04-17T00:13:01 |
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PO_5138972149678080158182347
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
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CO_2691200153740948862770682
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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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[
"Cu",
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[
0.65625,
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -90.739474 | null | 1.320243 | 0.636082 |
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MD_7964639482890510039065165
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PO_6865395188848508747783264
| null | null | null |
[
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[
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CO_2694593381647011419395893
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu28
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Cu
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A
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[
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| 1 |
VASP
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DFT-PBE
| null |
[[-1.1519694019268494, -0.08997373842896121, 0.2510477669922625], [1.4782888186852523, -0.24211575062091487, 0.6927213212608356], [-0.3371077704412394, 0.24352677266599132, -0.9980785245835456], [0.021284115695247404, 0.02689117997349576, -1.0951253709680557], [0.07287692321223328, -0.02843384255922073, -0.2365878763554004], [0.5076599179312349, -0.35097270754087356, 0.6246775599296787], [-1.3875031255153378, 0.6704385886517622, -0.31115092977383113], [1.4746810451181036, 0.29435801908649095, -0.7760605821294556], [-1.0814275556485418, 0.5564327382415155, -2.046909619795719], [-0.662059359706966, 0.07566297184205258, -0.958408441970766], [1.383592990081387, 0.7505074048386453, 0.18523366731834], [0.4032247462028259, -1.5457078016691908, 0.8199282496379928], [0.08531489742007181, 0.45387395843821, -0.3318637460914983], [-0.737557780873208, 0.7807255937886879, 0.20741664108020313], [-1.0411954296336965, -0.06726574516708966, -0.6603063807887206], [1.1346782112243203, -1.9583885553016487, -0.44716851839892546], [-2.364510421840466, 0.6450864717179581, 0.4077046383517712], [1.9289036453006874, -0.38305494711533383, -0.6770314143222889], [-0.2660337055708567, -0.4661535526205808, 1.298127940169638], [1.0219224317293727, 1.069586077640517, 1.1678043191484542], [-0.4353728060476104, -0.6447023487341126, 1.4902238848901443], [-0.7510175119336584, -0.12576093931347096, 0.2411608424803511], [0.9527514982689126, 0.19049466095652406, -0.1298587653620184], [-0.160626656413441, -0.39980877701716894, -0.09788914015631603], [-0.09853808688404433, -0.08583271782801348, 1.0251944190736952], [-0.3963059045058494, 1.0401824145357372, 1.2773133081213126], [-1.1261601426468089, -0.06592877092612802, -0.5095594497951242], [1.5322089898232352, -0.34366460065143245, -0.4125588832881858]]
| null |
[]
| null | null | null | -95.541648 | null | 2.484606 | 1.388553 |
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MD_7964639482890510039065165
| 2025-04-16T22:04:13 |
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PO_1977559402064577737973967
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_2708970968191216662096268
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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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Cu24Zn4
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Cu6Zn
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A6B
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -91.535533 | null | 0.820067 | 0.264959 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:00:21 |
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PO_9476914688102511134017065
| null | null | null |
[
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_2712828710835411120481509
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu28
|
Cu
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A
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[
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1
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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 | -96.523279 | null | 3.296708 | 1.262487 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:04:44 |
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|
PO_2331440950807029419996599
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
2717432317808864269789132310362762036375688348545473021520388549355392217440636965010250092436635411347262903072004961053514429144374154241010590100733729
|
CO_2717432317808864269789132
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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 |
11355685849108535834057073800321172648069495761606805010464755824994517406363341877906387586406700193896647659159005960394841777015318366451552532134786124
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -338.681935 | null | 1.515668 | 0.679795 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:43:44 |
129322871022257617422924296105387267920096886446872929288467582533274187382873947086356916666761319831306535588734329065424873520666689312555925998161070
|
PO_1293228710222576174229242
| 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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53,841 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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[
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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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Cu49Zn19
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Cu49Zn19
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A49B19
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VASP
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DFT-PBE
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[]
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[
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[
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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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Cu234Zn96
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Cu39Zn16
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -869.552139 | null | 2.055423 | 0.729871 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:26:41 |
5885326219922004548930981083710718822232115865708403044196196547406192993192325785347799848523538863759334262130029666580204586463882761458435356319122598
|
PO_5885326219922004548930981
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
2752008226432961752667161383668999957410544697642243329636568717507589342354776281615354628782555475715487047584936195000740348561809864158595248229342459
|
CO_2752008226432961752667161
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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,
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[
"Cu"
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[
1
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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 | -126.75751 | null | 0.546068 | 0.206742 |
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MD_7964639482890510039065165
| 2025-04-16T22:48:00 |
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PO_1334892738539461645370227
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_2756812458817250708311417
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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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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu38Zn2
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Cu19Zn
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A19B
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[
"Cu",
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[
true,
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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 | -141.942939 | null | 0.455976 | 0.071756 |
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|
MD_7964639482890510039065165
| 2025-04-17T22:37:27 |
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PO_4056959630261014163719535
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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|
CO_2758773842873509789497158
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu22Zn10
|
Cu11Zn5
|
A11B5
|
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[
"Cu",
"Zn"
] |
[
0.6875,
0.3125
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[
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[
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[
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[
true,
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[
1,
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| 1 |
VASP
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DFT-PBE
| null |
[[-0.3747255975941428, 0.4074799238351172, -0.02160704639652583], [-0.30988800333698424, -0.10036099983950934, -0.036579101011848573], [-0.16547781602468414, 0.11520501346021692, -0.46371768839772104], [0.3603119868348525, -0.00392504783894623, -0.061016933253179716], [0.7094103593340703, -0.3891839455684191, 0.09824292410930896], [0.6431673994613162, -1.51277401234741, -0.565202775041362], [1.0948302081933203, 0.02460289713800372, -0.35856363590436424], [0.10524095581901932, 0.12577482327674247, 0.28584200739242727], [0.2907898405257091, -0.2619060547123186, 0.4371874914692849], [0.773865373269969, 0.3856065110321229, -0.04945519139403298], [0.1691508956412953, 0.3553770092231183, -0.2631710380326131], [-0.6658985326619736, -1.0940732750845914, 0.7328526599867469], [-0.05417573890635139, -0.3878798814626196, 0.21690607286585936], [-0.09388798762980738, -0.6910624447603193, 0.45515076883832833], [-0.44443851984305416, -0.09097492644709672, 0.17926767687847964], [-0.2521985932812133, 1.1990350089755943, -0.9964443306844009], [-0.2582206337950217, 0.6816897411103163, 0.4115186144845452], [0.5369144569860613, -0.24257597829232286, -0.17865112606505154], [-0.009865841456573089, 0.295883712383773, -0.48033062178339325], [-0.7478216292768981, 0.05201909661150788, -0.34805758947471527], [-0.4147278668837151, 0.342640786915373, 0.09010383630702402], [-0.6854697786662044, -0.6117495332404415, -0.31859376252909216], [-1.5441512551201941, 1.400666151138467, -1.1802654332950788], [0.43444566583358973, 1.2570149538183437, 0.9059944237373126], [0.2921540684723519, -0.5837666623771144, -0.32927464405178997], [0.09515502783354947, -0.08229693518153186, -0.6159897984677375], [-0.8567032687982283, -1.3336683150404316, 0.78990135084858], [1.3609189353964013, 0.5331174501417303, 0.11218807966340077], [0.43402451894768684, 0.5124647976649063, 0.4019355945020217], [0.4196777569004446, -0.011536030816051323, 0.2362526043534362], [-0.461866493294851, -0.4716536589595522, -0.006987233071610296], [-0.38054092132146405, 0.1808098252433427, 0.9205612723134516]]
| null |
[]
| null | null | null | -92.547169 | null | 2.395683 | 0.888676 |
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MD_7964639482890510039065165
| 2025-04-16T23:02:01 |
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PO_1174990591218667826672165
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_2759558441776806817863371
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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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[
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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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[
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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 | -115.528472 | null | 1.348835 | 0.705146 |
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MD_7964639482890510039065165
| 2025-04-16T21:55:33 |
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PO_1635455769592938115143391
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_2772931313867143843723935
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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']}
|
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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[
"Cu",
"Zn"
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[
0.625,
0.375
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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 |
[[0.3344507912477591, -1.106380122972643, 0.014538052207872111], [-0.14248494440531534, -0.036837754105388455, 0.04048306579545655], [0.23501590318054666, 0.4153716714028243, 0.13704603034891102], [0.11241690794694997, -0.8044224337680093, -0.11214179978582903], [-0.35826590202531927, 0.42207556877952307, 0.8113567020908429], [0.30374769202493695, 0.31140084111271854, -0.16971808125198015], [-0.6430167327487771, 0.003441166007890499, -0.1785050873402696], [-0.2513886954237077, -0.39652856213905574, 0.08618907288531595], [-0.06032016398529394, -0.780590353702006, -0.050990140666829324], [-0.5694636091031343, -0.009474005159798947, 0.758586328800087], [-0.5824908804187198, 0.5018404804370185, 0.5652716806368577], [-0.03205395742705532, -0.3094529724878098, 0.8451225007671911], [-1.0572195801324837, -0.4368455345961159, 0.04069183946539134], [1.0988174767565575, 0.36796102215573884, -0.5024308059864891], [-0.19334190186891043, -0.04514499212951741, -0.023217071915160793], [0.2897336308753494, 0.31577583220583455, 0.0118311935907867], [0.19112663839580937, -0.7028504437987058, 0.15573178802893567], [-0.1798338340474407, 0.5337607404399776, -0.6023094666575284], [0.3115839037395579, 0.5754964482550428, 0.4069847291450996], [0.14208385213302688, -0.34930560350656675, 0.42565197487409545], [0.3095748428320821, 0.7558933541462731, 0.38925285116391484], [0.8451744370742438, 0.2370398764930178, 0.21586271873704738], [0.28785672472938406, 0.44359468340866265, -0.8997163012342738], [0.13053496579542784, -0.03316878825567257, 0.07954585357032233], [0.0084887579883826, 0.071913787537879, -0.4942865759755851], [-0.7924734835998455, -0.5066345615325897, 0.13303767873033565], [-0.29523990786466375, 0.3170567563728482, -0.9246323588771799], [0.7586974005062591, -0.5510894692654261, -0.40999857761674424], [-0.9718692014729403, -0.3806679338743554, -0.12419616523068394], [0.0737737243954014, -0.084393927856394, -0.325510547342621], [-0.13838094770642503, -0.08371309943522738, -0.11870891441326023], [0.8347624930623241, 1.344878329830033, -0.18082113810230468]]
| null |
[]
| null | null | null | -87.881051 | null | 1.59318 | 0.763877 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:55:11 |
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PO_1293312953808994549804427
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_2786005725032027137344281
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
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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
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.13030716595360245, 0.11088915776622034, 0.5779698506008218], [0.1608318305373424, -0.019468916052711022, 0.502386582992365], [-0.11041967411929804, 0.1204428671596151, 0.10508000468924202], [0.0655071098193632, -0.16168492294724832, 0.09478016082521831], [-0.16427608187040438, 0.050503173510602135, 0.02084085731228243], [-0.12077402539468406, -0.09897517461666641, 0.13713293367457352], [0.06485970575422062, -0.08491380514778331, -0.20735699146022177], [-0.06997208956331318, -0.024218774154158206, -0.276453877116567], [-0.07864596706198276, -0.02477207580157156, 0.09292279507200545], [-0.06953603027241491, 0.043075767381198324, 0.028413787945606304], [0.04815318417168111, -0.0016300801322493843, -0.09588316457401166], [0.07322813606091667, 0.1226679008290924, 0.07314586072301134], [-0.04996684115163177, -0.06214307694075895, -0.04410215222156733], [-0.015301155966944063, 0.08848609747546043, 0.1835907316645429], [-0.10836690443856004, -0.10444494192478523, 0.08945694646274335], [-0.07474920137044148, 0.03369380775568097, -0.14593690905130594], [0.13856915254188348, -0.09841775920235779, -0.006927069230767021], [0.03531720301672554, 0.035604138257670385, -0.10324217932878169], [-0.08594996018452859, 0.021921235343151817, -0.053140098090468026], [0.1306501512684953, 0.06430897521111681, 0.15422666356613], [0.08863316464196622, 0.03589210194033905, 0.1272650353345528], [0.01542816851983542, -0.050413184859768194, 0.33185191901167443], [0.07550870558348009, 0.001982835643518494, 0.043567876746044586], [-0.017827008840637745, -0.017478881317125813, -0.15743180219840458], [0.0398120075706662, 0.16223205394431878, -0.02532280634467537], [0.18518893010335397, -0.04352982440226338, -0.20476788942051335], [-0.16078915020580403, -0.09599269361759814, -0.6003744535541675], [-0.1254230962071972, -0.0036149726592155118, -0.6416926140293631]]
| null |
[]
| null | null | null | -96.740323 | null | 0.653845 | 0.236209 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:56 |
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|
PO_3226889181830076041102516
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
2792812330002014229038955354082486142150561187757070632940261864989993182503932762124191842457400957834098381426315141598144766552614316606343299368864795
|
CO_2792812330002014229038955
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
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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
|
Cu26Zn10
|
Cu13Zn5
|
A13B5
|
[
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30,
30,
30,
30,
30
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[
"Cu",
"Zn"
] |
[
0.7222222222222222,
0.2777777777777778
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[
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[
0,
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[
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
2641916432577036646498450248954886266782806445121374879950740215072436347280240101221378010696783305907248137305282753741949049200630951607097839194030171
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.04372779943409808, -0.08853186313217028, -0.44897960427456657], [0.7404713562767806, -0.012379867250442881, 0.25945784918877307], [-0.29109991570543986, -0.23083991556098918, -0.8050076171088608], [-0.19430092377636946, 0.15575389952599772, 0.11015176505024382], [0.18943176643495954, 0.23882473710470162, -0.4477125640708245], [0.1899660419104823, -0.21640470752549873, 0.7433684766127721], [0.02141678467761975, -0.22220768995213414, 0.4070469498693905], [-0.004220210613681608, -0.5009796747141838, -0.1833140808408362], [-0.563115552562876, 0.8886502682860068, 0.915185607423062], [-0.07776870627156716, 0.5392855293803206, 0.2727360602849698], [-0.4956898847077329, 0.336812607666504, 0.3015216299137358], [0.5604544596025005, -0.09662415683602156, -0.19162080464410328], [-0.428688963284526, 0.09079289226198117, 0.2252760458351411], [0.6141236909598722, 0.3644067275582285, 0.3321229134059001], [-0.06644196334631253, -0.22864573514322636, 0.11350088552385272], [0.19473492618382007, 0.42374987190589664, -0.4189907578289351], [-0.5144296355782579, -0.32205395470887327, -0.2884218534566213], [-0.42476751499161314, -0.5372785253562924, -0.4956898847077329], [-0.5449825823094029, -0.036441804041719046, -0.131756754563322], [0.8766545240194095, -0.21120490616988175, -0.5601227871465696], [-0.027194056061159766, 0.23251267602477696, 0.2977657607383574], [-0.34181597665287206, -0.5601577541651794, 0.05808998810719754], [0.13092474520875436, -0.41475769169370574, 0.557024606453572], [0.23657810615902417, -0.13190587861327543, -0.012140240328793602], [0.26460982800423255, 0.4689776535941813, 0.5935934230481824], [0.3605536706399494, -0.5079247416751177, -0.3621405562197985], [0.17031200634748428, -0.33707794563124877, 0.2985746301541392], [-0.5445547505522951, 0.0011528831723984605, 0.07671712460896464], [-0.046195031129534214, 0.38180076243313943, 0.2544169420794858], [0.3051489438736371, -0.6955706190566695, -0.6700128137781022], [0.16457690107462075, -0.010820235376274936, 0.0802477650468272], [0.2792306697708719, -0.10595572281707191, 0.42223754835102423], [-0.051097098606106256, 1.2514351432457764, -0.7996417224148474], [-0.4688768663052472, -0.08684316182166335, -0.019803159612951433], [-0.05645579420805289, 0.3414508798409171, -0.3824116568170865], [-0.11376673770945933, -0.16100100920091026, -0.10127117076508707]]
| null |
[]
| null | null | null | -103.219691 | null | 1.485977 | 0.632509 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:10:41 |
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PO_6026363540973628238792458
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_2797393613291284981639770
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu46Zn22
|
Cu23Zn11
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A23B11
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[
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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 | -184.862575 | null | 1.604755 | 0.741258 |
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MD_7964639482890510039065165
| 2025-04-16T22:47:56 |
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PO_8432369820069467824457926
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[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_2810319778907380062060303
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu26Zn6
|
Cu13Zn3
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A13B3
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[
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -90.687287 | null | 8.378381 | 3.580351 |
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MD_7964639482890510039065165
| 2025-04-16T22:52:09 |
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PO_1030046673697335475031621
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[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_2832402078096175388930248
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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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{'source-publication': 'https://doi.org/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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Cu22Zn6
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Cu11Zn3
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A11B3
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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -86.630805 | null | 0.529521 | 0.224559 |
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MD_7964639482890510039065165
| 2025-04-16T22:54:58 |
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PO_1183655219352055290718806
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[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_2837402936307645117976009
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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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{'source-publication': 'https://doi.org/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
|
Cu24Zn4
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Cu6Zn
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A6B
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[
"Cu",
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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 | -92.508172 | null | 0.396629 | 0.239662 |
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MD_7964639482890510039065165
| 2025-04-16T23:02:16 |
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PO_1068743442895449838435126
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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CO_2838324785998177071919131
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
[
0.8089789253415741,
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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
|
Cu49Zn7
|
Cu7Zn
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A7B
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[
"Cu",
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[
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[
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.026019061391699246, 0.21270900219096361, 0.07673975032688861], [-0.21738686937174365, 0.26707191749104964, 0.008077895519717848], [0.32125074172257245, 0.15221965954210184, 0.35846182017370637], [-1.240931153699575, -0.9983783153460382, 0.0811198836286237], [-0.04128422189830973, 0.25890609020394545, -0.06948306552363835], [0.19085204445555035, 0.08602297954691956, -0.0224328851007506], [0.5605747872841871, 0.3121325773992141, 0.18093478091278642], [-0.48013881740190145, -0.4474564820815941, -0.03292710445057566], [2.0877366993477922E-4, -0.3494315876177343, -0.11927404314049746], [-0.06499597428262632, 0.09029718335110155, -0.010427884858638886], [-0.2788270063942739, 0.7860333815253057, 0.42863291321057806], [-0.014847098945879015, 0.030965866083257312, -0.43544171164310613], [0.27563060951665175, -0.16514665778961515, -0.5036618507298977], [-0.17506906354099816, 0.236865041399969, 0.589472457060849], [0.5521287096273428, 0.42946955055290287, 0.20381606660512108], [0.2546869080319876, -0.1772889550018564, 0.35459899305905107], [0.08185007725253353, -0.8733933353131869, -0.24051703796124188], [-0.9515672476239377, -0.9906855712518896, -0.31102494566266353], [-0.40979186083025704, -0.08255815937938128, 0.4696697948743099], [0.12339398068610695, 0.06235596437758899, -0.2186209994403236], [0.7320417336875175, 0.9357991791143808, 0.39822960475024843], [0.12166774125268072, -0.34899501410597417, 0.4617585069138503], [-0.3473155687709816, -0.7743034894443148, 0.08841719187996472], [1.1732380909962397, -0.03122811872283056, 0.46249795651327447], [-0.6143504623599737, 0.8769774547206878, -0.30579274839274634], [0.012889974345455937, -0.6304064945521992, -0.6173673961567899], [0.5493776280161333, 0.19942102089839064, -0.1753431432603953], [-0.3938227319636941, 0.26997160893135064, 0.0268999217281482], [0.1827016437943034, 0.21338108885747778, 0.1323918173277788], [-0.45618795231679743, -0.39674093535502386, -0.13816600338614735], [-0.14902069156017014, -0.39187897710568065, -0.17752498237747233], [0.7002418013662448, 0.45560688274284106, -1.451119959446326], [-0.22831200580384783, -0.046924196311720213, 0.4205966695806748], [-0.7189023622240359, 0.5688187761423014, -0.2668857695390388], [0.15055306972865695, -0.4487425484572269, -0.15495274342314458], [0.29184193640917355, -0.2240948805153377, 0.44477173496157074], [-0.2413937845307956, 0.9169324156909645, -0.14583303643720044], [0.13277388342817667, -0.05480205991615572, -0.6533607996069248], [0.128598924250343, -0.3686516207732817, -0.07445506703742992], [0.2479197614892741, 0.08864807704696157, 0.014762766724526049], [0.11001086853408093, 0.031500141558780066, -1.102225218408424], [-0.31545495838800375, -1.1257472232946963, 0.6354525438701056], [0.061328036874634256, -0.01996102541755729, 0.39562867563071613], [-0.042405223377269874, 0.7022544618197539, -0.22246274349964065], [-0.7818944178078056, 0.09675014094718909, 0.796391332346725], [0.42492280969190954, -0.5102037685350953, -0.19677175501783895], [-0.28311972214948455, 0.2554376704903738, 0.07018909076703847], [0.17801092109197567, -0.10405310562801111, -0.2055968134499096], [0.6615446246241958, 0.24412995373700977, -0.07214210160056629], [0.08089774021627931, -0.2489610587346385, 0.277844844548029], [0.5288417036749625, -0.40094571934284823, -0.07688013262218958], [-0.0845857322378858, 1.1129873468273033, 0.09025398879870125], [-0.5682515905316164, 0.23870800896904845, -0.07174975108293025], [-0.47959374328827864, 0.12680480766314486, 0.11420279700035758], [0.37220900069596347, 0.1936740885457032, -0.19002671997218748], [0.35124575881854686, -0.24187406681581797, 0.6806525576318472]]
| null |
[]
| null | null | null | -181.294178 | null | 1.674415 | 0.682856 |
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|
MD_7964639482890510039065165
| 2025-04-17T00:16:51 |
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PO_9491236283791742037382226
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:45 |
2848611210544755590964326669870965672697106911726195052018285931357352742129898121220599399194290615640317468877680564239626817437487132291172908936832406
|
CO_2848611210544755590964326
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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,
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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
|
Cu26Zn2
|
Cu13Zn
|
A13B
|
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] |
[
"Cu",
"Zn"
] |
[
0.9285714285714286,
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] | 2 | 28 |
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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 |
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| null |
[]
| null | null | null | -95.959935 | null | 0.662516 | 0.234029 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:34:37 |
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|
PO_2114642549100292519966462
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_2848619320438905980372701
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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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[
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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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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -102.525178 | null | 1.586596 | 0.889813 |
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MD_7964639482890510039065165
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PO_7954866589835600215924786
| null | null | null |
[
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[
"DS_agiti2oe5bqb_0"
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CO_2862402161751029045252167
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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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Cu27Zn
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Cu27Zn
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A27B
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[
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VASP
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DFT-PBE
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[]
| null | null | null | -99.649108 | null | 0.397042 | 0.086885 |
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MD_7964639482890510039065165
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PO_8089761630632459092442794
| null | null | null |
[
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[
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CO_2872988935111277881131934
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu32
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Cu
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A
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[
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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -116.015394 | null | 1.546902 | 0.594452 |
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MD_7964639482890510039065165
| 2025-04-16T22:32:26 |
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PO_5264981586462638167042917
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[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_2877957201023242161067749
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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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{'source-publication': 'https://doi.org/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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Cu24Zn4
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Cu6Zn
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A6B
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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 | -91.510424 | null | 0.499043 | 0.255512 |
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MD_7964639482890510039065165
| 2025-04-17T00:04:32 |
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PO_4470729588023801447591663
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_2885144882277637958414663
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu88Zn8
|
Cu11Zn
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A11B
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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 | -324.849812 | null | 0.622881 | 0.264742 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:11:54 |
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|
PO_9691755903763681786244112
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
2912040415693016458551032088237822279375209969312803488041239950697221535991395785592202374588144673900097383301181540855544051041783760459860256276296340
|
CO_2912040415693016458551032
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu68
|
Cu
|
A
|
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[
"Cu"
] |
[
1
] | 1 | 68 |
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[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6805747070782834694512162019993132056351379284407200479342728062027521517780835402068359443949065084039605645495085854207193122382417592044276637999034618
| 1 |
VASP
|
DFT-PBE
| null |
[[0.22160707998542525, -0.23011486414569843, 0.4328675220083931], [-0.16503764296689058, 0.08174620463842805, 0.09031003887264925], [-0.06179392097552319, 0.027263990098379293, 0.039951875645105266], [0.2309468735002661, -0.012865805964946245, 0.500681426614277], [-0.11160392476427293, -0.06205411673164881, -0.04871419913202309], [-0.09693371779489036, -0.011251152458554112, 0.09293616481441506], [8.032129863008008E-4, 0.061360947009796385, 0.11589766896120741], [0.14668612884710636, 0.039223224683781165, -0.023120912613983937], [0.1164658830136161, 0.003149088558326571, 0.05284596375745646], [0.07215290023866636, 0.009526969908575503, 0.02016002889111581], [-0.048617011389122416, -0.06303319325272225, 0.18666011598927368], [-0.11939488504304592, -0.04091603976118337, 0.015206025107491026], [0.06807512880373336, 0.05606395791127875, -0.0980110105005883], [-0.08331714937155797, 0.28916901636897413, -0.2565257618341718], [-0.2427919510543243, -0.12554290966802184, -0.22891570109572823], [-0.13003308623420531, 0.071913787537879, -0.10345300988216409], [0.030889761395694878, -0.07167518905795353, 0.1023098969061419], [0.2348508382838741, 0.13238873200260734, 0.12960782558140713], [-0.024583870966113114, -0.13334775391006637, -0.027281987828546083], [-0.18313975996864928, 0.059201733610643334, -0.06130284005240074], [0.10500390000167958, -0.006313089521648483, 0.07111417409761155], [-0.17661069768499932, -0.011072203598610015, -0.11387009610270289], [-0.012881232590803496, 0.19948684116871487, 0.13385786100507943], [-0.09361390791041024, -0.025700758678177994, 0.07225111642329086], [0.13905097748949158, 0.10146194670485506, -0.07356186540029518], [0.11360270125451058, -0.023964234827513583, -0.04419419775584893], [0.026951858035200945, -0.05873276418458295, -0.05856821350877228], [-0.014471203495824031, -0.24570192691186354, -0.13236507784295956], [0.033057202328638464, 0.16097992614557202, -0.15348310019981057], [-0.18583170618073938, -0.2447917559862858, -0.03396994435852573], [0.2088780567697466, 0.20288686950765272, 0.043370930155933705], [-0.08559411934808803, -0.07795588266530179, 0.04437571772010256], [0.06941570259072835, -0.02882310775168533, -0.07657108588418268], [-0.13936002422749846, 0.017182175879804713, -0.04830796465111552], [-0.09615313052651353, 0.10201010614364935, -0.15022911058565472], [0.10702273110553168, -0.05562121374917568, 0.033080856488286244], [0.03652202249617675, -0.07976491165749527, -0.06480982633061551], [0.10557417093753592, 0.2370136512290605, -0.011752003578052818], [0.009374246312588732, -0.2590089343763271, 0.12889203014163075], [-1.0284417238166463E-4, 0.10241891172886645, -0.1852146411464494], [0.09277881323067112, -0.09085511298627208, -0.19182803565145234], [-0.14996788638780528, 0.13712881990767825, -0.019315164015000434], [0.005392119957970677, -0.10835713424218377, 0.12328907963027765], [-0.15569682101032592, 0.18843572062544311, 0.001179108436355785], [0.09294902033596278, -0.1798528602193313, 0.13852801487293082], [-0.1445937641600014, 0.04216199690958723, -0.17962506037750592], [0.1154451546027281, -0.0194612027397824, -0.09651411357157318], [0.053746878707519846, 0.06388320033745672, -0.02783991746371662], [-0.0516617131124816, -0.11151907832205804, 0.220895912533406], [0.03793098765780555, -0.11518598728832631, 0.22119467485417477], [-0.00847590246683489, 0.12805282169499635, -0.0811749052608479], [-0.08055269801793882, 0.1636297062469856, 0.07762472443023284], [0.09738983169940306, -0.1654639320614126, 0.14376792545577663], [0.006575856382083637, 0.12789495589039052, 0.22783069507710166], [0.040990087565298164, -0.10809796692778197, 0.2573577711887395], [0.16587068076318207, -0.14529670407823006, 0.3439849602484013], [0.08308986375059449, 0.024180207589515078, -0.050005921937136794], [-0.022824207176662833, 0.09725304895013544, -0.030233101355037952], [-0.18588107138348256, 0.1399848025747171, -0.09024781814835835], [-0.031023973040652953, -0.13892499337832404, -0.10360213393211751], [0.22980684584941533, -0.07848810125737692, 0.03564681858920878], [-0.13440190667697843, 0.10812676329604884, -0.11355487871435309], [0.015119121781828516, -0.029878803181183116, -0.11709477512772999], [0.12322274513909148, -0.18846965920232905, -0.003026189772330482], [0.037257872549567556, -0.14945366552589695, -0.043439835751429415], [-0.05709908450630021, 0.2534836312151222, -0.39584773371788906], [-0.23166009783573294, -0.021971114766756925, -0.4636678089741159], [0.05120817031227846, 0.09086488318264835, -0.09644006576745838]]
| null |
[]
| null | null | null | -239.842201 | null | 0.551529 | 0.211997 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:03:50 |
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|
PO_6240748088567870783067214
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
2914659417573003850489877002478143315358419082406480732100894468022673950907389902098168413790890212681326116453045653466899620336623499286113907301695432
|
CO_2914659417573003850489877
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu78Zn18
|
Cu13Zn3
|
A13B3
|
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[
"Cu",
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[
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7359246978012518346678712411933678293526079952539529410993203314030139993455999471345163634090704453784565529316582880554277391223560600419661836105548414
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -300.137723 | null | 1.09762 | 0.308935 |
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|
MD_7964639482890510039065165
| 2025-04-17T00:04:32 |
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PO_1220851433546728999147772
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_2917248052258396926557751
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
]
] |
[
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
|
Cu32
|
Cu
|
A
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[
"Cu"
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[
1
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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 |
[[-1.0078086117325749, 0.9651421641574556, -0.7241864958010059], [0.8837194044411678, -0.0835850584406122, 0.1901897279854124], [0.1743049313402024, 0.29579372373293905, -0.6582587533166017], [-0.1232787952130395, -0.35431977113103486, 0.011012039757766741], [-0.34137786047852614, 0.23765282776041255, -0.13705271522011583], [-0.006186076968757128, -0.4677306680040536, 0.08579415126337037], [0.12532385158084888, -0.03464614479193518, 0.18861209838107768], [0.559464584443327, 0.674539500025481, -0.5017237523013652], [-0.0678678977963843, -0.02948799532613279, 0.07590774097232093], [0.5169138365621371, -0.11126093944938006, -0.08551698621880177], [1.0348895392041149, 0.4096998152959755, -0.18763970673120903], [0.20918298974085822, -0.6033296808475546, 1.0864262966471527], [-0.48773077420711586, 0.3026349180797674, 0.41210071250022545], [-0.03928287430376253, -0.21775505150887, 0.08915972680456033], [-0.04229775121713103, -0.6653334039347364, -0.020998208896026375], [-0.27826907675910334, 0.34697258345608867, -0.6201503594614377], [-0.7826174123396487, 0.2695478909411382, 0.010542041889982532], [-0.1979128111104135, 0.3099857053007468, -0.46035879772773586], [-0.2967429754440218, -0.02882979262289014, 0.16714697694243855], [-0.5006767986265198, -0.07220072277882385, 0.24949893375619456], [0.413050992653032, 0.08804283909249545, 0.4932139112576443], [-0.19570268984593156, 0.4464789482231064, -0.3803917972715106], [-0.5818604456420202, -0.7321497200685182, 0.3865917582035393], [-0.6562347800041305, -0.3025747542389241, 0.025858110261921943], [0.09550212691533759, 0.005757216769925587, -0.6040938130483503], [0.5566286563899026, -0.1881379867463982, 0.4452705291976218], [0.40788358721171525, -0.12666905335560108, 0.289853958557036], [0.28134771705934847, 0.8763166809131356, 0.2080259928015645], [-0.03733809100402525, -0.6891536569209156, 0.4877179186855682], [0.710157522246423, -0.26337158416875733, 0.19630689935867382], [0.20300771141020119, -0.23368201426475646, -0.5379768372867638], [-0.5281896716220628, -0.02434578670704956, -0.18088078772228602]]
| null |
[]
| null | null | null | -115.522568 | null | 1.57214 | 0.690539 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:20 |
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|
PO_3526786579800027571719623
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_2920380113510742778433107
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu56Zn12
|
Cu14Zn3
|
A14B3
|
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30
] |
[
"Cu",
"Zn"
] |
[
0.8235294117647058,
0.17647058823529413
] | 2 | 68 |
[
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[
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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 | -211.144699 | null | 1.599719 | 0.725939 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:49:27 |
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|
PO_1336021298841471986421900
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
2924889894182721278446717033096282614250914631816109633482808593584397185944674728567160540781311965831777540333276184836318736865887958274121807158435874
|
CO_2924889894182721278446717
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu35Zn
|
Cu35Zn
|
A35B
|
[
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29,
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30
] |
[
"Cu",
"Zn"
] |
[
0.9722222222222222,
0.027777777777777776
] | 2 | 36 |
[
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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 |
2275909158843688481931673633149491031978366607038436004714011188024001847368286394900041586946670066449474511078267569395264569395447650721507893668989242
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -125.146262 | null | 0.915375 | 0.27232 |
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|
MD_7964639482890510039065165
| 2025-04-17T22:16:17 |
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PO_1556243659757634483404700
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_2937378626062434993809910
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu24Zn4
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Cu6Zn
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A6B
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[
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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 | -91.316619 | null | 0.557204 | 0.168292 |
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MD_7964639482890510039065165
| 2025-04-17T00:11:54 |
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PO_8784177245791347462025311
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_2944866896783419082593839
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu28
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Cu
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A
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[
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[
1
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[
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.15883871047658576, -0.07434913753987682, 0.37526758638259416], [-0.042139885412525176, 0.041239998904185615, -0.009670951749909834], [-0.09670386106961734, -0.08862082334128041, 0.10865795344640013], [0.13244581051827917, -0.05168793837643892, 0.33935902937467405], [0.14413816447635064, -0.011550943221046663, 0.2149006115044169], [0.01738117935336323, 0.1458428066335767, 0.09524604492610725], [-0.17490091331915414, 0.09231292912978217, 0.10571918122059408], [-0.03543290271065492, -0.032852028204737045, 0.24258883381387053], [-0.13838866101935365, 0.044086725595710086, -0.18550363327084188], [0.052998173132581324, 0.25891071819170264, 0.045910152772037], [-0.19262662064999594, -0.04901501833623946, 0.049333835270622614], [-0.2069749253598239, 0.053886746781958914, -0.20103464596305892], [0.1660131199419307, 0.025315093031746748, -0.007945226537345501], [-0.006874104481990465, -0.019993935552719423, -0.11273315377702359], [-0.085555038562583, -0.03834904921853702, -0.19101505246877526], [-0.14081115549980378, -0.02781317797889738, 0.15822884453436248], [0.2537767371064099, -0.06552407910780618, 0.14845710549551863], [0.15448377399708418, -0.07842793741653363, 0.22587099937236904], [0.1266587689383629, -0.019223118480718848, 0.15057209590054757], [0.021998882693299974, -0.14099576078922885, 0.21099870360425652], [0.053469199442089346, -0.07173998088655398, -0.23223088299245118], [-0.1404110916692391, -0.015342807856758638, -0.17191071900715726], [-0.0458047374953458, 0.05280379764677998, -0.12395499564644893], [0.09548104385999935, -0.12296203516210395, -0.1729021368289165], [0.09126083324631774, -0.02480909970362896, -0.11744598797641337], [-0.1368660530472431, 0.13247666376999367, -0.4586536413496478], [-0.2281366564899371, 0.043479944978658265, -0.493103867993196], [0.20268066694202747, 0.042899903846425676, 0.0069939179428151034]]
| null |
[]
| null | null | null | -94.43564 | null | 0.545058 | 0.246919 |
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MD_7964639482890510039065165
| 2025-04-16T22:42:23 |
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PO_9166908958049588804107311
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_2978019520713068893481157
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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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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Cu16Zn8
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Cu2Zn
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A2B
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[
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[
1,
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -67.062508 | null | 1.240109 | 0.637116 |
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MD_7964639482890510039065165
| 2025-04-16T22:43:13 |
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PO_1077602988133232339972865
| null | null | null |
[
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[
"DS_agiti2oe5bqb_0"
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CO_2989885624136786651840386
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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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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu18Zn6
|
Cu3Zn
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A3B
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[
"Cu",
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[
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[
1,
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -70.573123 | null | 1.675422 | 0.705551 |
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MD_7964639482890510039065165
| 2025-04-16T22:42:23 |
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PO_1423554784015268555430627
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
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] | 2023-12-01T23:19:43 |
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CO_2998206457176940141581383
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu13Zn15
|
Cu13Zn15
|
A15B13
|
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[
"Cu",
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[
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[
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-2.5422081824275393, -0.39012085597881613, 0.4021788209697044], [1.073956440745876, 0.01499879410014197, 0.22217992202559111], [-1.3039129248661065, -0.37472662603586665, -0.9290603147190725], [0.4752624609684248, -0.36932267899807203, -0.6450088243678099], [0.3725699837410231, -0.2291059628146343, 0.8218133833177488], [-0.8193353529842126, 0.6344544411771416, 1.490630119371052], [0.5513738334020614, 0.532417595548673, 0.07917818565405788], [-0.4929706847899617, 0.8458136136055958, 0.031156127802163393], [-1.2708454381202299, -0.7301586568912091, -1.4284459047613403], [0.2930878935575774, 2.584699280688748, 0.6700128137781022], [-0.29838385421437125, -0.5114656665302183, 0.18832413469840903], [-0.021051173644802933, -0.38277778207076524, 0.01749790748901642], [0.30558397472281157, -0.4276785192908762, -0.3536538551148635], [0.26594474536174656, -0.3048758925959638, -0.26835181321633944], [1.2733003285149802, -1.7607961037882038, 0.17157698966777873], [1.97864165816877, -0.3754676182978765, 0.2302506184532422], [-0.03520715975227716, 0.04290710293849239, 0.08096870269522266], [-0.11343506525352845, 0.14625983975258436, 0.2445757832242843], [0.30854794377085115, 0.5377505801075242, 0.14762303925750334], [0.022849918219758247, 0.11673379208267036, -0.6630245522647681], [1.436251263224247, 0.686038506939475, 0.27510970378353866], [-0.1002776960598802, 0.4241926160679997, 0.03846217780815685], [-1.1888493221429144, 0.035191218905558, 0.04975086838963027], [-0.06442518912590808, 0.30091793462185545, -0.44350469475782867], [0.2431467634490411, -0.23821384272075455, -0.0911281642639454], [-0.23103994747627152, -0.23525604432305786, -0.028205014275671528], [0.6545753892827524, -0.36109771631184845, -0.5316647762068392], [-0.7731485493884688, -0.2113128925508825, 0.22075861556327653]]
| null |
[]
| null | null | null | -57.145591 | null | 2.686166 | 1.061343 |
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MD_7964639482890510039065165
| 2025-04-16T23:56:50 |
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PO_1207618160959423866037230
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_3007250501045882096660324
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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[
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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 | -115.446729 | null | 1.653836 | 0.714135 |
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MD_7964639482890510039065165
| 2025-04-16T23:49:49 |
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PO_1056342742251148578486873
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_3013989735711316859508037
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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']}
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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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Cu32
|
Cu
|
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 | -115.224363 | null | 1.29925 | 0.694279 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:47:56 |
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|
PO_1288160504141388157093345
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_3040810543306496456618526
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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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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
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu14Zn16
|
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 | -64.517014 | null | 2.378306 | 0.956629 |
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MD_7964639482890510039065165
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[
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_3049242880827654274266790
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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']}
|
10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu56Zn12
|
Cu14Zn3
|
A14B3
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[
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.04835373030782535, 0.35825870293325257, 0.00941795508585094], [0.0682751607190157, 0.6073406035704395, -0.12718070311319984], [-0.3488026955036204, -0.5638848269722909, 0.02883184950633777], [0.564243753133903, 0.8448206531212508, 0.36912470396623737], [-0.2343638711276469, -0.2736637147198524, -0.3660275517149635], [0.7903466661149926, -0.047489839259819366, 0.41865188628093747], [0.3076917660357738, -0.4538276785606382, -0.0019962053859281102], [0.6348905004680399, 0.30603186109353375, 0.1878597932601058], [-1.007051164402984, -0.00437910486001128, 0.6005384900091163], [-0.0642971481312929, 0.5117618577466776, 0.09780892170185833], [0.15811571594474266, 0.11202095788328058, 0.46645385760393526], [-0.23799375619185775, 0.3116327547214392, -0.8745415904978282], [0.188559647853163, 0.4527766111188976, 0.07050173705107875], [-0.08154771538573143, 0.51060383236566, 0.16930978988762493], [0.20572691132797238, -1.0967050574558381, 0.5917525123625507], [0.035790800430543106, -0.184869084727247, -0.6122143888996066], [-0.5739465865772511, 0.5037148154786741, -0.4543105319499701], [0.4165795762074469, -0.27026574326436226, 0.8314483396073249], [0.23379874240040968, 0.1735819368083593, -0.11650702068256877], [-0.5603685847185618, -0.32811970399594387, 0.47917568172754715], [-0.15558780618760135, 0.07370893256680094, 0.3910989040581657], [-0.5938747018596463, -0.8201606774675754, -0.04956986264623854], [0.2682386846267196, -0.12195570493534937, -0.27689096484918907], [0.07037472449818738, -0.12085887183689892, 0.1297528358644653], [0.588312374796384, 1.045062370515247, 0.3839337505683352], [-0.10641183672158458, -0.4350066807939317, 0.2936627924811909], [-0.5037405265217696, -0.16426888277833765, -0.2645758894273466], [0.0904427078550216, 0.17738665696561898, -0.1907826246391927], [0.19437497158048425, -0.09602200420672691, 0.0021391587855386245], [0.03803177494673958, 0.4982908138272652, 0.2810669524687466], [-0.6437654383237156, -0.022734732746690783, -0.8965841819643904], [0.14193267119962583, 0.5292016582782983, -0.074353765527634], [0.07244703457167792, -0.6021356600062034, 0.32031074598700404], [0.25256266165144436, -0.8679585350236778, 0.10080580088506004], [-0.48179563701897005, 0.42860874483006833, -0.13992669561732146], [-0.5084564460463309, 0.14412890850083626, -0.24521290287218872], [1.1996402469300607, 0.2116769609211136, 0.13527402525877494], [-0.31289465271656225, -0.2820136330755198, 0.6829557528723347], [0.24898162756911482, 0.3820347329253077, 0.7991717245470633], [0.49522142950253445, -0.09653313974346378, -0.9041365437632377], [0.2854378297949673, 0.28955262513195773, 0.3665397156934242], [0.5818007960220388, -0.18175187786235872, -0.4954908812341744], [0.10845380776422253, 0.08953099426685815, -0.32635284111442686], [0.3605968651923497, -0.2919720342872364, -0.08730904592255229], [-1.0974892442702482, -0.6800396063644525, -0.1681959875007315], [-0.09203370720176596, -0.10335993590615868, 0.48766546815765355], [-0.2363837306732228, -0.32338372985776814, -1.6035921014316248], [-0.20913670986328647, 0.21888273785903495, 1.061313292414136], [-0.5159676701762257, 0.03855987977191943, 0.40121157152845477], [0.3701125222419632, 0.10579271480384696, -0.014700031779373237], [-0.3301405919832435, -5.450741136228226E-4, -0.10380679383515701], [0.24270761883297134, 0.08584814445387075, -0.21622884399072606], [0.15640901690406891, -0.6177597466744259, -0.16111876577828727], [0.354503862199598, 0.09470508457937969, -0.06761284424887777], [0.020099865050272538, 0.31031583509409194, -0.4913524317375362], [-0.11973375659104352, -0.46406890124640443, -0.27657780434428686], [-0.3473268816299435, -0.21571565157054157, -0.14992212073109543], [0.055965741726654264, 0.08715786498915123, 0.44944291727114594], [-0.2220806773992428, -0.2604857766917278, -0.37580289029984076], [0.39424490729132083, -0.3441875632679932, -0.7311156219152205], [-0.4676324518194291, 0.04115618090369455, -0.11063873220647101], [0.2580889932543731, 0.2830369325907173, -0.05010002435486602], [-0.5076218655874537, 0.28417078959122516, 0.08929188156607078], [0.4220606563745278, 0.5559385719932216, 0.0942849661352006], [-0.29534378047876925, 0.2605978768396238, -0.3592496065341499], [0.34347793847855973, -0.3315217892183293, 1.1352171146876002], [-0.22939804026419824, -0.059352914544044386, -0.4115864916383171], [-0.08500019425258391, -0.2008896356800008, -0.13044909091148915]]
| null |
[]
| null | null | null | -211.446624 | null | 1.652865 | 0.677052 |
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|
MD_7964639482890510039065165
| 2025-04-17T22:37:27 |
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|
PO_1208398573353453078207968
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_3056887887525300913984438
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu20Zn12
|
Cu5Zn3
|
A5B3
|
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[
"Cu",
"Zn"
] |
[
0.625,
0.375
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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 |
[[0.2963120583617426, 0.3471330203650041, -0.42036167064678265], [-0.6805985644413469, -0.4800935659660535, -0.2713656616879841], [-0.0010988899818980867, -0.21417196054309282, 0.19479611846638717], [0.25089195807110426, -0.6072346740728863, 0.6092756166738005], [0.14956987944068822, 0.6889176295452998, -0.5469854725665357], [-0.12851613469157575, -0.39857773227376037, 0.2943287084973622], [0.5757237338760063, -0.06923572528906045, -0.5396444555419325], [-0.22581186397324957, 0.5817838267335959, 0.2150687617262609], [-0.14890190654106933, -0.747884364222051, 0.16707395758004756], [0.5239098113883998, -0.5343824334620247, 0.029082789286949035], [-0.2814238217469109, 0.7457374921235836, 0.11175870524370733], [-0.29226771128283363, -0.7910634899964929, -0.996959579988033], [-0.6562975149492833, 0.7990256858222813, 0.6581435678435342], [0.056360149127737943, -0.04330613832733325, -0.3159450108694024], [1.2634709967396027, 0.1913760355138349, 0.7094134446592416], [0.0856918213118506, -0.06484170802405383, -0.32083062327839335], [0.5962406320452864, 0.39147891327511597, 0.05433000516492389], [-0.0014722143276435292, -0.35854152440730214, 0.12767795468666518], [-0.03639500994328539, -0.13101216275527874, 0.28432094208290243], [-0.11086601782743448, 0.01777404409186119, 0.396762532631224], [-0.5832195313800439, 0.32708766272609385, -0.8295416086513688], [-0.8221903072095276, -0.8277135534872847, -0.13389077114024156], [0.16464477822839266, -0.0845178550841139, 0.2762060226611272], [0.6764266905886847, -0.5969266026750721, -0.18735997058233092], [-0.05458094494553514, -0.8862555417320997, -0.6379218324489894], [-0.5274466224766052, 0.6215474975432427, -0.4155686179929352], [0.2635207082187107, 0.2862297299223061, 0.25545206867450726], [0.01286477752322243, 0.6031846705644964, 0.18126593914785538], [-0.08401906084806282, -0.14193987029169253, 0.4462336648719762], [0.0776478643690187, 0.9434626126194007, -0.11082488015848181], [0.002413752725797669, 0.1476286956869843, 0.5563016119217289], [-0.36058452389166396, 0.2853339571808618, 0.15970980061665846]]
| null |
[]
| null | null | null | -87.851025 | null | 1.461592 | 0.732505 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:53 |
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|
PO_8186481823723728053917202
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
3058498000123111139483342980699211545255118714890544742615863023303368510492179431887854002461394530322333153089044965054638586146862108152843504600861410
|
CO_3058498000123111139483342
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu46Zn22
|
Cu23Zn11
|
A23B11
|
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] |
[
"Cu",
"Zn"
] |
[
0.6764705882352942,
0.3235294117647059
] | 2 | 68 |
[
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[
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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -186.531315 | null | 2.503305 | 0.725654 |
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MD_7964639482890510039065165
| 2025-04-16T22:49:16 |
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PO_1231205187277484342972685
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_3082786550806603443720499
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu30Zn2
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Cu15Zn
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A15B
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[
"Cu",
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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 | -104.623424 | null | 1.328763 | 0.57748 |
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|
MD_7964639482890510039065165
| 2025-04-17T22:37:27 |
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|
PO_9049561170376227462629950
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_3086279419565929594770972
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu21Zn7
|
Cu3Zn
|
A3B
|
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[
"Cu",
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[
0.75,
0.25
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -83.800489 | null | 0.948358 | 0.331089 |
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MD_7964639482890510039065165
| 2025-04-16T22:44:30 |
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PO_1270924496414254833233624
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[
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[
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CO_3086719666611437447108125
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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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Cu24Zn4
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Cu6Zn
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A6B
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -91.233025 | null | 0.669498 | 0.263629 |
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MD_7964639482890510039065165
| 2025-04-17T22:16:17 |
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PO_9474612295557188661880845
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
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CO_3115107664200922445506907
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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{'source-publication': 'https://doi.org/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
|
Cu43Zn13
|
Cu43Zn13
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A43B13
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[
"Cu",
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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 |
[[0.19834167130924504, 0.21468772406758682, -0.04396074148454255], [0.31238300295896343, 0.008213135606399738, -0.4157167136011648], [-0.2751858084711011, 0.07857191925786797, 0.252923644696504], [0.3705609228335473, 0.9142744080557603, -0.3146358045549838], [0.6709677219186658, -0.1468301106884407, 0.4354777071034397], [-0.5052564496226754, -0.6703018059024946, 0.37176368542955085], [0.38896797280641765, 0.19395999534492422, -0.016743031263735], [0.19308170611278483, 0.015854971835219327, -0.17343589808357734], [0.5333077118606363, 0.1699859903210344, -1.764514949061525], [0.3367359887580797, 0.21425063633496474, 0.3081468514985627], [0.09020976580457714, -0.0036350272728299365, 0.3149458797347145], [-0.19053065641685762, -0.34280996557894083, -0.16645072189541468], [-0.5100998959209899, 0.960209243429169, 0.3955829099740063], [-0.3980809949211569, -0.5346575416231456, -0.1816510905734247], [-1.5217301970992674, 0.15502781966898319, 0.6042233967055513], [0.4930107940171906, 0.23295079219912285, 0.9079582332089405], [0.31232695288501544, -0.01602877848654434, -0.3141976883806379], [0.09936803935516436, -0.3610236685077336, 0.26049966065499935], [-0.4919736105387215, -0.2339859187941443, 0.3776947088508015], [-0.2553816204164258, -0.48482851166250535, -0.0641289979094489], [-0.37055063841630914, 1.1891851083657405, 0.1967429586495721], [-0.5163317385464568, -0.32899799322808326, -0.5967887914840807], [-0.004126108195952385, 0.46978549456823926, 0.44071247547766645], [0.19934388776910436, 0.3329868044539061, -0.39870680171009937], [0.12490681846184123, 0.7892164086605181, -0.40581487668425814], [-0.08873292348917643, 0.027760213230120828, 0.6524156616627373], [0.22764300446250513, -0.7499494752034748, 0.7400625506915635], [1.0318540934562699, 0.01382122832637191, 0.5223594354897463], [-0.2559760597327918, 0.310433591671469, -0.4231765156448688], [-0.33174084730550224, -0.652019711599068, 0.37644463793550237], [0.2967188070635121, -0.2721297938887799, 0.4920126913242265], [-0.2904206299468589, -0.06992118169798425, -0.327400823230996], [0.5462825326483071, 0.132385132456574, -7.11167452019211E-4], [-0.4792425304395952, 0.17677267725650042, -0.21241898162484732], [-0.5941858054811008, -0.44142467137140945, -0.41099873719315594], [0.09061805716893234, 0.03928801651238161, -0.05482879940097495], [-0.3282775698005497, 0.08216169509484997, -0.6749807015249984], [-0.38926570668546256, 0.0647409207351198, 0.3222889536427654], [0.6699948160479353, 0.20943701484664096, -0.07764272216039962], [-0.24191571870563255, -0.150939763816812, 0.2801069021195637], [0.16450902392084885, 0.03762194091979865, -0.17609390571878147], [-0.1965346992004992, -0.21621084626055928, -0.5747235742995945], [0.1841347773364419, -0.9011052117822883, 0.26436968686172135], [-0.9898304219585361, -0.33826271049708556, -0.1964411110036319], [0.540056860673183, -0.14023574235532835, 0.546473822808937], [-0.3492896626598476, -0.3973636568187948, 0.19487479425825913], [-0.19719701567063713, -0.13452274857952687, 0.47415482923187424], [0.538934830752499, 0.05824271170318432, 0.7472955813351659], [0.4838118970185125, -0.5841204463301073, -1.4459268429619139], [0.15018077382463532, 0.06833378189727325, -0.41080693281166414], [-0.09049001617431718, 0.14847201790051398, -0.42693958391231396], [0.5609517111759659, 0.5790425153187625, 0.2809008591303502], [-0.04739573684209015, 0.0839990062344484, -0.482266663328478], [0.18168708603375827, 0.43450480123270924, 0.38260500386116403], [0.19236796755645608, -0.2240840818772376, -0.32442399866140875], [-0.27351459066989897, -0.010788867903698528, -0.06651189738353207]]
| null |
[]
| null | null | null | -166.067804 | null | 1.851169 | 0.703384 |
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MD_7964639482890510039065165
| 2025-04-16T21:54:05 |
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PO_1371506313039420998555919
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_3119273198640194944843506
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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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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[
true,
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[
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VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -94.664575 | null | 2.509858 | 1.387534 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:54:59 |
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PO_1608131320285535187689456
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_3126485408722463983742517
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu23Zn5
|
Cu23Zn5
|
A23B5
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[
"Cu",
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[
0.8214285714285714,
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.02773707329133495, 0.06865516993596595, -0.029312131791360146], [0.06647898724836993, 0.09934901318327376, -0.1302619145177545], [-0.16744573926320727, -0.1024106841950759, 0.029845893046020984], [0.08889695994412518, -0.06759176119353955, -0.06758199099716328], [-0.11902670290591956, 0.05440816673593395, 0.10668694488270553], [0.2502589521900951, 0.037217763322338705, 0.04893017189402458], [-0.23824880973936427, 0.15060911980260497, 0.25199907558679285], [0.20266266921186069, -0.15234615787413128, 0.08137493717613023], [0.12405989670227824, 0.08994699894414199, 0.18940862649617365], [-0.10573769317162277, 0.07390587915691184, -0.16491371573917069], [0.11606479074132763, 0.02894600653768142, -0.09175397105288782], [-0.14005216550762709, -0.10168306167547565, 0.01890995797581668], [0.151797998435337, 0.07484176112558498, -0.14987995462041895], [-0.07597716078867857, 0.12467079108622531, -0.0015478047943440528], [-0.15769868282573501, -0.1282029741866736, -0.1155937644318196], [0.08783869341031786, -0.08273299447243011, 0.23723065243278582], [0.057937778732072676, -0.01874592152086792, 0.06081895822134502], [-0.027380204013170577, -0.06256473804752377, -0.15333911835847625], [-0.1349680638459395, 0.0697401759545925, 0.10460486461283874], [0.09664369722877407, 0.1294946969917873, 0.25417268717007935], [0.10185686832680066, 0.11352299702091478, -0.26190502627059475], [-0.08488398033779262, -0.10098680662845176, -0.40129898907497924], [-0.12227092232369917, -0.0928821716239147, 0.21763061006028817], [-0.08071519181030186, -0.12577790860191393, 0.0013822256768095727], [-0.028956805175781492, -0.08953819335892486, -0.4459277034591407], [0.182305693730634, 0.0945569889711501, 0.33685066001028524], [-0.1774807593833482, 0.008710901400726995, 0.0311689833237111], [0.10629973657368856, -0.09311511367435917, 0.04230083654230248]]
| null |
[]
| null | null | null | -90.0161 | null | 0.455749 | 0.227335 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:32:29 |
2016943155603520834468353249966216601294834397696437450366641996463799371976808434373246184156514946132482501819444555467360842502158021876657510602662042
|
PO_2016943155603520834468353
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
3131161251779020442107409124388136065200615537319777903621689624671336999575816288896611501489992398073779939681850874070517789728919051725838841543549727
|
CO_3131161251779020442107409
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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