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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cu49Zn19
|
Cu49Zn19
|
A49B19
|
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
2309585989750874988948290582501181255994194494333598103359410778758512093109657407394861428246000748890128728209487522484621452076980803554982704832036368
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -193.258448 | null | 1.977157 | 0.722245 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:04:44 |
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|
PO_4731366132871435662496480
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
1516335028296529885882493600682386991626213105090334025374459764971810378048253990999797953413972280029842095377355092272934216724392192306032953692020978
|
CO_1516335028296529885882493
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu32
|
Cu
|
A
|
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] |
[
"Cu"
] |
[
1
] | 1 | 32 |
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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 |
[[0.11407784133091385, 0.10060114098202054, -0.09328686344223654], [-0.0553939281282122, -0.08553087018207331, -0.17781963093134578], [0.23309888780735244, -0.23049898712954398, -0.060157155972069], [-0.1447608859401216, 0.2307818086035935, -0.03966699728760805], [-0.0397441304168943, -0.13564477850021084, 0.17019784931614063], [0.19134672492470614, 0.12010091028644604, 0.08519508395924717], [-0.008289240293962169, 0.04400907824556193, -0.0303102344843242], [-0.03362490216018525, -0.053847151775591975, -0.08268105816537738], [0.08283481020308797, 0.14475265840633106, 0.01969414479022687], [0.15657613868418915, 0.06534975823561925, 0.08746279796026288], [-0.11765784697151961, -0.16072075883117024, 0.09087876714591986], [-0.146447016146319, 0.10095389649328965, -0.1608431433963044], [0.20389577083871685, -0.1640688508630553, 0.2126699214054586], [-0.16643375260697169, 0.1734528673720203, 0.2314600659204506], [-0.11602416729323688, 0.056651198135578056, -0.10378313967550923], [0.02106814293324591, -0.10913617884797487, -0.18796006632817794], [-0.11364281048173942, -0.21775299462542233, 0.04675296076470474], [-0.02750721656606193, -0.027714961794272897, -0.07919104117560559], [-0.12912805751724665, -0.09331206026447005, 0.21381200593975697], [0.14823599052489805, -0.15943314979295178, 0.26787667313993613], [-0.009303798054507291, 0.17278900823929666, -0.15846075814308314], [0.06168387771107481, -0.17612064520360068, 0.06367082712148858], [0.10350597463094065, 0.0316698344432098, -0.11593674974671246], [-0.1216240324794185, -0.019758936618827317, -0.14763178101215577], [0.003896765691541273, 0.023497836505762735, -0.08118878922411941], [0.02558814430942007, 0.09743508313525098, 0.018561830452304744], [0.03214394607788928, -0.1410487255380054, -0.06507413585363639], [-0.03878973649719245, 0.30082383220412623, -0.20177769510851645], [0.03678890312350716, -0.14957296476585968, 0.03449804918370559], [-0.0904308807751977, 0.22562468757951493, 0.0906710219177089], [-0.0688500596426292, -0.07492815023038558, 0.14062397910606914], [0.012910028959070362, 0.11059502343320879, 0.011745832927709919]]
| null |
[]
| null | null | null | -119.127775 | null | 0.364299 | 0.207223 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:36:30 |
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|
PO_1533360601936658986594602
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1516342082966757736960245
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu74Zn22
|
Cu37Zn11
|
A37B11
|
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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 | -289.434545 | null | 0.97623 | 0.306689 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:56:42 |
2032341365870647767403688056687174183604988511998030174094224590472466693594031730156614560727559720016055490778204016559955034478110289440608490246486653
|
PO_2032341365870647767403688
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
1534282100722083990569978181334475022327180746161128303620289395517568459142032213770211673039649392183941829888477162248635639424808736178690395741912700
|
CO_1534282100722083990569978
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu179Zn32
|
Cu179Zn32
|
A179B32
|
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[
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[
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -608.547468 | null | 1.275041 | 0.617089 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:54:22 |
10582297506160889608615352893590020420505423913735188768252776785590664641604383753985025821561870076719113027473967736749957331921007038842281330406632947
|
PO_1058229750616088960861535
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
1546375388701152510439886950466511272300982205126332655951240992084452063778373032949987524811171645508716233772446857801442313548748997466230432479721153
|
CO_1546375388701152510439886
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu197Zn37
|
Cu197Zn37
|
A197B37
|
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[
"Cu",
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[
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[
true,
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true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -678.149198 | null | 1.916717 | 0.625901 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:53 |
152197147444281642736494358381195842522053619267707033464751626249756277785952939768874710455299005631215099753777952673574528784227531661387474306721913
|
PO_1521971474442816427364943
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
1566489883633676471706639745777172267280738063013263186880262746341317597039734527047882338674415686123694530766976658152905440830136174783832626775103851
|
CO_1566489883633676471706639
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu46Zn22
|
Cu23Zn11
|
A23B11
|
[
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30,
30,
30,
30,
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30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6764705882352942,
0.3235294117647059
] | 2 | 68 |
[
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0,
0
],
[
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4.06372481141,
0
],
[
0,
0,
17.40734620801
]
] |
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DFT-PBE
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| null |
[]
| null | null | null | -183.34071 | null | 1.53412 | 0.679488 |
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MD_7964639482890510039065165
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PO_7737848360136171920164907
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1572181228788260114274029
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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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Cu31Zn
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Cu31Zn
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A31B
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[
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[
true,
true,
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 | -112.021719 | null | 0.385593 | 0.163629 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:01:50 |
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|
PO_5557358014799320553742363
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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CO_1577093939793986911683373
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu93Zn3
|
Cu31Zn
|
A31B
|
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -336.229645 | null | 0.516539 | 0.194226 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:30 |
3038997210783983145080436617961160136682085799105015985794821635140605796077815267632728829123021183156608519344446882170427938464611948995799570141265157
|
PO_3038997210783983145080436
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
1577236609715908800164631610653278224503298904376290690614232979159465207983713375774752189527853213049703590023791886902910274378825108264923734080601563
|
CO_1577236609715908800164631
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu113Zn77
|
Cu113Zn77
|
A113B77
|
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true,
true,
true
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[
1,
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -422.984675 | null | 2.612551 | 0.723312 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:07:46 |
8351181276392368319698190415511828550965691226581097561308484556568585581375509844881447188781351863466317279635408569973416971861501110000658431044320521
|
PO_8351181276392368319698190
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
1588708891240728825521783651478941636452443492454782425347919119500076550199532190456450688556926589157436830210012193242533162650187906663802770146711409
|
CO_1588708891240728825521783
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu22Zn6
|
Cu11Zn3
|
A11B3
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.7857142857142857,
0.21428571428571427
] | 2 | 28 |
[
[
5.13187916945,
0,
0
],
[
2.5659369388399997,
4.444335368660001,
0
],
[
0,
0,
20.567808214579998
]
] |
[
[
2.5588724258899997,
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3.85490098367,
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3.98180821181
],
[
5.14635745217,
4.43631833711,
4.01754882639
],
[
6.41409091576,
2.23681001192,
3.98237972297
],
[
5.13529765287,
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6.07006236452
],
[
1.26462190283,
0.7628086455,
6.09854796243
],
[
3.86276984566,
0.74739901126,
6.07030049417
],
[
6.43847010015,
3.70834012175,
8.17008012194
],
[
5.11706750522,
1.5020001214899998,
8.17411774245
],
[
3.83271259206,
3.6869878298,
8.17092151337
],
[
5.1299106310099996,
4.42000910197,
10.27620987371
],
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6.39749063327,
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5.1260000129800005,
2.96806912468,
12.40207792758
],
[
2.54128787418,
2.94708196486,
12.366511941410002
],
[
3.83732172373,
0.7503200683,
12.38763139548
],
[
2.5470823623300003,
1.48833147958,
14.483812619650001
],
[
6.411868372360001,
3.69969866134,
14.45921118092
],
[
5.14880754168,
1.4882203524100002,
14.49110997048
],
[
3.8466405307000002,
3.7140711086600002,
14.45736964496
],
[
5.12206822787,
0.01972771856,
16.561282145099998
],
[
3.83482930006,
2.2344604660400003,
16.54785163284
],
[
2.56870982632,
0.010758168410000001,
16.58937086026
],
[
2.55461255104,
2.9581100135400002,
6.10171773266
],
[
2.55251171835,
1.49042172873,
8.20683146459
],
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[
true,
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[
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.15940178232037536, 0.124638909392787, -0.1484128825013945], [0.009019948138733897, 0.07171992627293956, -0.04304697101293146], [-0.17046575838519487, 0.0510071099552723, -0.1032617197215342], [-0.015605060496331884, -0.20018309621573877, -0.03947879245214961], [-0.10100171903344711, 0.11328388432012741, -0.008006933040774501], [0.11016513479265344, -0.1861736630539084, -0.17725604486669427], [-0.12389586024732947, -0.01903079987836513, 0.046745761672638025], [-0.3598656431267161, 0.05744772625067405, -0.026581104793765045], [0.1268258907184831, -0.06375773044715108, -0.04446107838317935], [0.27617979739716986, 0.24554303266553387, -0.01168721174945237], [0.005708880008906204, -0.017214057573243024, -0.011944836401268439], [-0.020700989237843366, -0.011533973932603688, -0.1824111090073252], [-0.014482002133924105, -0.025750123880921193, 0.10293570369508431], [0.08895815222669227, 0.10309871170830927, 0.35397164360752287], [0.03748618661225485, -0.07745503154580308, 0.2255038456769665], [0.29583383296016785, -0.04753200537049585, -0.024216203049848662], [0.020257216634016483, 0.229079737550677, 0.07790086103307761], [-0.3331138170067975, -0.05520572329275376, -0.13993286626766435], [-0.034362809097023696, -0.11993995915666876, 0.1368850792191337], [0.025695102248697, -0.07589077168387796, -0.0015781438251966438], [-0.010483934932586893, 0.04561807532247307, 0.07575193205116272], [-0.07517909001099685, 0.013147084776410098, -0.12820091730322597], [0.12697192944326505, 0.13382289398646965, -0.3904874954533567], [-0.146979748959256, -0.43669692476702443, -0.19571091737972207], [-0.08402883104443909, -0.018153024867087624, -0.3669829740763892], [0.09570318727234374, 0.13968398337050072, 0.1445258870062295], [0.022130009013086597, 0.024181750252100807, 0.4493436726447977], [0.0898307850293507, 0.002245088283091739, 0.4300938146792596]]
| null |
[]
| null | null | null | -86.149427 | null | 0.50061 | 0.248663 |
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MD_7964639482890510039065165
| 2025-04-16T22:47:56 |
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PO_7274594186833370122036697
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1606450079182872173811200
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
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Cu16Zn12
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Cu4Zn3
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A4B3
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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
| null |
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| null |
[]
| null | null | null | -63.746877 | null | 2.705852 | 1.183475 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:50:51 |
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PO_8991207037373767400262623
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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|
CO_1615055636685271340674543
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
[
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
|
Cu26Zn10
|
Cu13Zn5
|
A13B5
|
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[
"Cu",
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[
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[
true,
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[
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.21881177538009158, -0.19739601914419566, 0.25238988344184315], [-0.8236517228990708, 0.3034119058021108, -0.35636791282401564], [-0.044395772333716985, -0.9757731662565483, -0.9470652439779303], [-0.6773995964594152, 0.5341644038165756, -0.7653185083241907], [0.4500414703544073, -0.04076691571122996, 0.05670004911745934], [-0.22340685300210436, -0.0784629044351434, 0.5631525764649336], [0.04414688943655336, 0.5904407349438224, 1.299556959944881], [0.28919164208689807, -0.8642324906582901, 0.21188470614932456], [0.18423196507934259, 0.5047977646138532, 0.1331708619335699], [-0.27524288698677285, -0.32479680878629225, -0.21885085616559663], [-0.5098037047045307, -0.7861326261516539, 1.6630350046265032], [0.27627904202351816, -0.06528908017391408, -0.8487426156350257], [-0.3735290056484821, 0.8383702666294729, -0.08520588259734724], [0.3676139230739507, 0.6668565261277088, 0.7401432833668831], [0.815669472459668, -0.05976686233788058, -0.10015068350698883], [-1.892946751531748, 1.14329552442818, -1.1367201822669581], [-0.37341279173369085, -0.4395266821701059, -0.4358458892405661], [-0.6070387559244993, -0.6632806342539984, -0.6394017600895615], [-0.42460656386183593, -1.2680249366926628, 0.274109029986265], [0.020010904841162396, -0.2627097819194813, -0.2810715804565037], [0.6688136507281319, -0.1762090911918489, -0.11645971236327322], [2.2360817046954145, -0.15871272636541822, 0.32652664776575185], [-0.42899749580167107, 0.11098274596308766, 0.1949097612768689], [-0.36655000011066236, 0.004635186849241625, 0.5932864331936232], [0.37626568907555824, 0.748321451954673, -0.14900372227172717], [0.22167187181402567, 0.547303775280057, 0.9593283830927201], [-0.03658887120822483, -0.27105661494997724, 0.13990766944543084], [0.1862898769686997, -0.12312967116308607, 0.14245511959532467], [0.3351537311659878, 0.14613694096658827, 0.08256381580886227], [0.01624423702768393, 0.6145607786924943, -0.4519718554700112], [0.11978672133982007, 0.9669892454934302, -1.182542403271609], [0.6872176153758308, -0.8447332355747266, -0.5584366569403723], [0.1522926789044928, 0.44884384996702276, 0.29750659342395563], [-0.7339366375636496, -0.3632476737354871, -0.30613779059108687], [-0.6258916353846441, -0.3020826448740778, 0.3968278386806864], [0.7515826406608956, 0.0962189507968378, 0.2518406955613251]]
| null |
[]
| null | null | null | -103.038029 | null | 2.486464 | 0.93361 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:56:48 |
1466539844252670150433486603491954297146909770131963501071688202807991210925073885275614143248956892365487213303478970074399660846355462525355833898996930
|
PO_1466539844252670150433486
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
161535896636529975996126180220833739444212221772228597959352950870867143716186551294570540000485583934355786451852143143642357039590826422591804475163029
|
CO_1615358966365299759961261
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu200Zn21
|
Cu200Zn21
|
A200B21
|
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[
"Cu",
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -665.360643 | null | 1.613979 | 0.806209 |
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MD_7964639482890510039065165
| 2025-04-16T23:49:49 |
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PO_1297469556372576217489189
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1615750107163007259843401
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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1,
1
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] |
[
3
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2023
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[
0.8089789253415741,
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu48
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Cu
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A
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[
"Cu"
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[
1
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.11611672704838036, -0.03218302686339431, 0.5772237161301929], [0.004039204870289879, 0.005757216769925587, 0.5707167653436049], [0.17419283119230639, -0.08416715645629243, 0.5848095022850643], [0.02446508594701229, 0.16891383982395555, 0.5884784681347803], [-0.09356814225370039, -0.12376987613616194, 0.11646793989706375], [0.011006897549147658, 0.0557518258481004, 0.22698994396788155], [-0.04790275861193175, 0.09265694288639885, 0.1735377138142352], [0.035740921006938, 4.298886405553582E-4, 0.15124469678792363], [-0.06346513877672524, -0.14093508272752367, -0.13145490691738182], [-0.06956996884930086, 0.013878821062905642, -0.1295677163541783], [-0.11352916767125767, -0.22186778996241274, -0.15731198873757996], [-0.09052189786775548, 0.19239573548299913, -0.2433107999039898], [-0.15562688697310637, 0.05178821144451105, 0.08588002614730905], [0.07065188954275597, 0.0015740300583013773, -0.01634296743317033], [0.040598765489385936, -0.1558937676004368, -0.0703999213204209], [-0.07367807931508645, 0.20243692625348295, -0.10556800028719301], [0.033999769168516415, 0.01188004457266799, -0.041373182107419866], [0.06421898656028285, -0.0446621387401855, 0.0469540211217109], [0.15083589120270652, -0.09679796348734658, 0.027020763630696658], [-0.060338161715460734, -0.014758138736768874, -0.13580984339688343], [0.11917891228104444, 0.20206874411635659, 0.09118370011703149], [-0.007989963752331524, -0.18346011956561817, 0.05315295361201573], [0.0981277386362415, 0.15393715722087561, -0.01935373057964356], [0.20225180674319593, -0.14030207684651452, 0.0931979032331264], [-0.12521689364157196, 0.04485291467995349, -0.11727680931284554], [-0.24023473070805423, 0.007840839702378113, 0.02774992881288266], [-0.11144194519277181, 3.162458300736188E-4, 0.1341098292274145], [-0.08052801541656722, 0.012124813702936351, -0.08512617836375146], [-0.08485981195728294, -0.026727143518547002, -0.032524983736563345], [-0.07760312715403268, 0.06847416419257422, 0.04876613543907583], [0.010949819033475834, -0.03101677394858624, 0.03894400275576495], [0.03337910458819307, 0.0354627275206456, -0.19953672059232], [0.11765784697151961, 0.14414690623100307, -0.06516103917929889], [0.17483972103658707, -0.06935399608729936, 0.001561174536753669], [0.06501088668762166, -0.12911417355397514, -0.01080686563386532], [0.11814275724429915, 0.1395667410139856, -0.04663314730388011], [-0.09538179923365105, -0.01322884589345352, 0.17265068282744334], [0.053232143624749616, -0.05533119318305939, 0.2549846419110326], [0.03284174378749888, 0.04453409774557033, 0.16487309229107994], [-0.0870010276262692, -0.06274008736143451, 0.13229103003884476], [0.06659880070919456, 0.18060979332806035, -0.0957921474814539], [0.21763163850201198, -0.14833266404693682, 0.0055232462777573], [0.07468080999580769, 0.05494707019921387, -0.009046173402691222], [0.15282181217139645, -0.05073920088621806, -0.06534513024786207], [-0.15168898361261246, -0.028300145135124567, -0.699937382615995], [-0.10775395317116529, 0.02322581366981323, -0.5902957246607643], [-0.1536147407404591, -0.013648964337632621, -0.6692795348290208], [-0.17170503066239393, -0.0422401584805973, -0.6310554412799275]]
| null |
[]
| null | null | null | -167.07473 | null | 0.716745 | 0.256085 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:03:17 |
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PO_2440540258827858815359459
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1622576544275049687020791
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
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] |
[
3
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2023
|
[
0.8089789253415741,
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
|
Cu32
|
Cu
|
A
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[
"Cu"
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[
1
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[
true,
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| 1 |
VASP
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DFT-PBE
| null |
[[0.20000980378527566, -0.31502969773520556, -0.6801187963771864], [0.24786679674049755, -0.5865974482219196, -0.47847377025104226], [0.205734624640901, -0.8775852637794636, 0.6416375923971389], [0.3562275305287147, 0.9951752335972112, 0.4808828949890827], [0.5173714931292355, 0.20289663970402896, -0.32560979196896933], [0.1306259828879856, 0.3088749882390248, -0.046292218872434884], [-0.45268559402633984, 0.41801682351648073, -0.2296546364742905], [-0.5580134531710217, -0.07617873536654664, -0.3500748779159816], [-0.4745507792955437, 0.23818401791076385, -0.46351765648243864], [-0.4864606486782024, -0.0907820936238811, 0.031358216600893364], [0.33990667459260643, 0.24098292206213082, 0.8586495947605514], [0.24118089709396556, -0.3025459578706572, 0.20387005979562145], [-0.16789465407565324, -0.08234115817565597, 0.5006834834977247], [-0.3090138278717401, -0.3003579481032373, 0.19014396232870256], [0.2676077356291581, 0.7683354421210069, -0.21638105336585095], [-0.20407677658210857, -0.25434495115881867, -0.01953679320648292], [0.4948275363223127, 0.5017839161422085, 0.38038871194633916], [0.3617759736287055, 0.05202012505323169, 0.24324703651711319], [0.42247974637698305, -0.522096668629311, -0.31307463001823016], [-0.47632278438567976, 0.5567597827096892, -0.06307484514253682], [-0.24342187161016202, -0.3445778569021816, 0.22162507771559203], [0.3836277891554997, 0.5469376500263783, -0.054603056442597206], [-0.5816938380827619, -0.6604246515869595, 0.47509945295519984], [-0.45779283562681333, -0.4091619402744193, -0.23968759971098377], [0.5594908097072844, 0.13135309118672397, -0.06947483798984781], [-0.11177516031128838, 0.48971258140891055, -0.01803475406884871], [-0.16592004596592527, -0.06652012491732259, -0.21171604170661865], [-0.3997918077287259, -0.031327877570040776, -0.8729223090036787], [-0.700605355515614, -0.6229055548395426, 0.02380996856894109], [0.6549646544752169, -0.09282869265427622, 0.9650645168073074], [0.15251379387511338, 0.2853257296470713, -0.2159758473266672], [0.2538060476955387, -0.10075489301973113, -0.34823602411379745]]
| null |
[]
| null | null | null | -115.902327 | null | 1.170019 | 0.677836 |
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MD_7964639482890510039065165
| 2025-04-16T23:56:37 |
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PO_6786441096737910315061229
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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CO_1624862308710227211676098
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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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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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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,
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| 1 |
VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -93.401826 | null | 0.55196 | 0.301885 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:05:56 |
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PO_8880641898720182276843466
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1631680991841723364930188
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu32
|
Cu
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A
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[
"Cu"
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[
1
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[
true,
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.07755273350956567, -0.19803262457123816, -0.10222607890565083], [-0.048661748604108435, 0.01777404409186119, -0.14289477843225631], [-0.08710901400726995, -0.20124496229557945, -0.09800689673369303], [-0.06733516498344728, -0.06135889012634875, 0.015182885168705149], [0.11563387365904845, 0.14581298182358604, -0.10266213819654908], [-0.150390061715432, 0.033817220762538965, 0.1733901324268675], [-0.01691220992730284, 0.048993935280901214, 0.060768050356016096], [0.10030803509073279, 0.1743357845919169, -0.047761862095768874], [0.11948281681043225, -0.058314188402989575, 0.12169293807491421], [-0.15616373355293867, 0.0900040774598138, 0.21620261872676877], [-0.1306311250966047, 0.06208702686681094, -0.039281845862038714], [0.09975679032676706, -0.07871075889058321, -0.17990582496810786], [-0.0023371338173733287, 0.09250370506955016, 0.20013167412954794], [0.029246825741897787, -0.05340389339262699, 0.01709013034552312], [-0.031337133545555125, -0.14435773678438546, -0.05289790006450921], [-7.888148021673677E-4, 0.0636661991337314, -0.004611018468731934], [-0.11381713135392633, -0.09581014521162068, -0.1507217341713629], [0.08838890973255976, 0.18632998619592855, 0.09147577756659543], [-0.01071482009958373, -0.03045678742996807, 0.15267783033006216], [-0.01282775362116503, 0.04514087836262215, 0.13738593033863244], [0.10329771518186778, -0.1595761031925623, -0.12134789587657374], [-0.059168823475481205, -0.08359791396215992, 0.056676909178673476], [-0.08648115033487988, -0.26210762929018666, 0.08201771325351563], [-0.13296208826363512, 0.10162701160152764, 0.11320315164480782], [0.17695214033730644, 0.02476590515122866, -0.07849118658254836], [0.07826081563641342, 0.07594785019954979, -0.0318667810333207], [-0.07317105754524485, 0.02041096867172707, -0.21981604872339855], [-0.05042501193959208, 0.015086211646666384, -0.0785307815889153], [0.05266495801406473, 0.041840094650032626, 0.0898431263300365], [0.031932087082783056, 0.05416494026825132, 0.12853207553829493], [0.02537885641862338, -0.009360876570179116, -0.09585282554315908], [0.13237484803933583, 0.14202780205907886, -0.10939380349979094]]
| null |
[]
| null | null | null | -119.29751 | null | 0.287935 | 0.17415 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:43:13 |
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PO_1544250615875562443068334
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1637414006525246191341277
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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1,
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] |
[
3
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2023
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[
0.8089789253415741,
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
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
|
Cu
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A
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[
"Cu"
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[
1
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[
true,
true,
true
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.3942418219661494, -0.31511968638603954, 0.8055593760936884], [-0.7168963866417316, -1.9603199688589763, -0.3823998297372626], [0.7716202849868773, 0.9600066404095771, 0.526858868031444], [-0.8988565239531632, -0.2237997177406023, -1.6520728442923416], [0.6126627894911907, 0.47762170628286016, -0.9600596051583538], [-0.4699037653664781, 0.4803784443235507, -0.045927122060479976], [0.24972673359801997, 1.3293041225854156, -1.7061349403882111], [1.3951099947255476, -0.17684878194406287, 0.05066618152382708], [-0.6233477847807837, -0.37985495069167835, 0.8398414525153926], [1.1444473791588545, 0.1814479733329709, 0.9953382416104362], [-1.1083490746528901, -1.0418762580548633, 1.1453194977406511], [-0.8632256462106735, 0.19056510921460548, 0.07348884603790419], [-0.6872376699894452, -0.06163605517091734, 0.02908484617039667], [1.0973262362570233, -0.4471494922270349, 1.3010821390213012], [-0.005282076693522296, -0.15050884673453283, -0.042525036838094506], [-0.9864242229692554, 1.4808300981848033, -0.6822265876901487], [-0.4576966763256365, 0.07209685016471835, -0.6871836767989449], [0.8261096986189926, -1.579230888098718, 0.3159825489923217], [0.6115875536689404, 0.4644437682547356, -0.3354689485543376], [-0.6845153847465025, -0.5673943843548153, -0.732722562108684], [-0.19172004927045158, 0.5714428452006195, -0.6908757825874466], [1.3645323653930312, -0.477465897361702, -0.2150646479593656], [0.6395755667408866, 0.2091428805136294, -0.5502867704999872], [0.5654064065026777, -0.29512677927504394, 0.06702200447854512], [-0.30058986171195795, 0.7353384036332117, 0.5144466048667009], [-0.3528778958342439, 0.5009807031559076, 1.4888308605752347], [-1.0453822158913542, 1.3176493067502637, -2.0571528993649326], [-0.21182402808761938, 0.6031805567976011, 0.42313074998815897], [0.7729973684550677, -1.794552646489038, 1.338272134417097], [-2.212880573626973, 1.1665203096562693, 0.21907865600742202], [2.163354419753997, -1.1791012372637184, 0.0618191177977567], [-0.7916903252271591, -0.090962070925549, 0.5442775855077265]]
| null |
[]
| null | null | null | -105.991386 | null | 2.657236 | 1.392204 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:47:45 |
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PO_6816413715000330523631024
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1646189557487352043188019
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
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2023
|
[
0.8089789253415741,
0.19102107465842588
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu24Zn12
|
Cu2Zn
|
A2B
|
[
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[
"Cu",
"Zn"
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[
0.6666666666666666,
0.3333333333333333
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[
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[
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.6731696156493573, -0.10607502205703462, -0.6903044832098665], [0.32320889476471937, -0.13243398343845528, -0.29325090157080236], [0.38451893390918684, -0.09857716766954937, -0.3048008163501252], [0.6795593240794301, -0.06765192503438282, -0.5119207519930072], [-0.648923587789518, 0.7865352610865282, 0.08183773595184773], [-0.13258670703444203, 0.3852316440237918, 0.14094073915700467], [-0.4529617306291846, -0.44878060080100807, 0.09962103601922326], [-0.8207026662560267, 0.6575378156682061, 0.04184420841692789], [1.2880219575705536, -1.0334332657231906, 0.3207658314497929], [-0.1224951226194912, -0.22880565783127985, 0.8866041834764735], [-0.20459511121091215, 0.09097492644709672, 0.16008466762498963], [-0.4862935268980822, 0.1252441473472531, -0.01619178649976928], [-0.03378585328996256, 0.45494559471442697, 0.1221608790592508], [0.5519914126572134, 0.13883500472749008, -0.22847192849190137], [0.4853705004509567, 0.3597555998622677, 0.42485390409641377], [0.13258516437185633, -0.18329094090205034, 0.003972870379103705], [0.1757750887843983, -0.1918948843635004, -0.08619370087307314], [-0.2503947064976389, 0.38031055037532907, -0.0017529789182454737], [0.07081592599770473, 0.7446324314913427, -0.034146836335022204], [0.07954791045376997, -0.4300537054520307, -0.3142295700740762], [-0.21698577709945513, 0.011609050178442304, 0.27574168122282394], [0.3309947128348733, -0.04019407367106408, -0.27181406227956817], [0.3354427232903803, -0.9656913520379736, -0.05430480834269037], [-0.5770478525954202, 0.45307485921880447, 0.03265919538152142], [-0.30025304704740796, -0.571574485741268, 0.48634186365910154], [-0.19593306079206646, 0.3862035214527985, -0.15630411584823964], [0.6283758363685233, 0.2881056076265477, 0.34120868181495834], [0.2521939652934561, -0.3277458654293365, -0.5394824759704315], [-0.05330876253317396, -0.2815287228027402, 0.13021409197759706], [-0.10888009685874453, -0.30854177312050823, -0.09488300499759998], [-0.3107647499065379, 0.19706177558395524, -0.3333817260758517], [-0.10547286942773998, -0.046353925375863886, 0.06325070867730948], [0.2210486361293928, 0.14406668777654538, 0.37923171500704544], [-0.22010195552261957, 0.11000418366287613, 0.23653491160662385], [0.2634019231996099, 0.313226839393355, -0.14040697790234383], [-0.2881955962773816, -0.5647286634066825, -0.15602695080367104]]
| null |
[]
| null | null | null | -98.9737 | null | 1.682223 | 0.605941 |
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|
MD_7964639482890510039065165
| 2025-04-17T22:37:27 |
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PO_1087975893382961653534729
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1650940798203307532400689
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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[
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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Cu13Zn15
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Cu13Zn15
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A15B13
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[
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[
true,
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -58.015954 | null | 2.592565 | 1.129974 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:57:31 |
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PO_8634045491954091878757926
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1652077849449814491883078
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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[
3
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2023
|
[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu26Zn2
|
Cu13Zn
|
A13B
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30
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[
"Cu",
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[
0.9285714285714286,
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.131655967274388, 0.10279994938754052, 0.4804458072564607], [-0.0696337322361775, 0.04533782495273304, 0.38084482585085183], [-0.08061594718395355, -0.0061048300725756125, -0.43057049741824865], [0.01715183684895212, -0.20152675532790523, -0.2487646263653895], [0.023491151634557925, 0.0041029682571665105, 5.970104206755632E-4], [-0.09397694783891751, 0.10162804004325145, -0.07366676645612448], [0.04911477718344967, -0.12970089955741254, 0.05812495512580731], [0.015840059430223985, 0.06677106469793385, 0.1353938387195996], [0.008235761324323704, 0.01319182199139612, -0.137719145457149], [0.00744283275526107, -0.10287194030820768, -0.13642587998944958], [-0.05297811851896691, 0.15877700397315675, -0.16712486544537647], [0.08781915301756534, 0.0550288313162573, -0.14517277685051017], [0.019581016200607038, -0.12165282884768537, 0.032503900681225106], [-0.019409780653591564, 0.11663197635201251, -0.01961084101059772], [0.023873731955817722, -0.07916687279509589, 0.08310014816783266], [-0.08897872106116861, -0.05253383169427811, 0.18632073022041418], [-0.20624267485246645, 0.18219410780359988, 0.22090002630030126], [0.17423088353608762, 0.020136888952329936, 0.010948790591752017], [-0.07160216969556255, -0.16610002326759318, 0.19532370907070512], [0.15640284625372602, 0.06244698147014677, -0.08449420092446612], [-0.23656473641661452, -0.17156979057571203, 0.02037188788622204], [0.1750469520439361, 0.10224304819409381, -0.012212231249460767], [0.13881597855559946, 0.05078290965948026, 0.4760975556481639], [-0.08122272780100537, 0.10434106931067977, 0.39461000410327574], [-0.008867738763609032, -0.0341962015377654, -0.5384134107985241], [-0.032667937136173865, -0.029738935106744052, -0.4431647947681072], [-0.0784809021653102, 0.019772820582098845, -0.1790311352820018], [0.0925427858550552, -0.11102594051548798, -0.059210989586157683]]
| null |
[]
| null | null | null | -95.919601 | null | 0.539571 | 0.256202 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:50:49 |
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PO_6877562613995439320910009
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1653325941412735967001378
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures 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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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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Cu116Zn72
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Cu29Zn18
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A29B18
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[
true,
true,
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.261202600573228, 0.8541043965621438, -0.10079500224695996], [0.20110200889596894, 0.12824411185562626, 0.08724116876878038], [0.5414457712211974, -0.46216576983648167, -0.07024771194529603], [-0.30979287247753123, -0.08211181567124487, -0.20338206419767044], [-0.5964447777274641, 0.20350084921677128, -0.24974370288646294], [-0.4664379167572161, 0.25329491215880184, -0.40870171260301147], [-0.4075945950873228, -0.3735367189614107, 0.1777460973480929], [-0.20385000518200702, 0.26363897901694966, 0.4645399275559124], [0.6364125942192884, -0.6058154244940195, -0.6433484052047079], [-1.550495197893557, -0.5778207265508684, 1.0676304957026796], [-0.8043864383076756, -0.6808104234364531, 0.6825294637778125], [0.46989348094924, -0.15639667560338313, 0.5091336749214641], [0.1929140701118027, -0.34811878175728234, -0.6069343690895319], [0.27869176630759196, -0.11437506098909689, -0.35715775606790684], [-0.7935096386365907, 0.5441058357398493, 0.2755755878844276], [0.24731298087222228, 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| null |
[]
| null | null | null | -425.924208 | null | 2.482856 | 0.777491 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:56:28 |
9421002403210238455448680553818598657173754094367877185782299519813199752776219237415100223670342109522534971021433037319544130760895848778550038120944698
|
PO_9421002403210238455448680
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
1669469695070777036702696531247997324769653467279605726157839270965668412546089707823302368843163030657232011105119048440985615892918897003873075484508017
|
CO_1669469695070777036702696
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu20Zn12
|
Cu5Zn3
|
A5B3
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.625,
0.375
] | 2 | 32 |
[
[
7.27038397008,
0,
0
],
[
0,
7.27038397008,
0
],
[
0,
0,
19.36086131298
]
] |
[
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1.75367141092,
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],
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0.0035984036,
1.71040060763,
8.658902083920001
],
[
1.79730205457,
1.72565148877,
6.99458750122
],
[
7.25314867519,
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10.81911901686
],
[
0.08383751211,
2.1439076978,
12.43688189887
],
[
1.85325193878,
1.91561015646,
10.610792615500001
],
[
7.25447161769,
5.376829910980001,
8.842769924339999
],
[
1.81956982273,
5.4745477358,
6.98622121285
],
[
0.06453842692,
3.66539211643,
10.64358042242
],
[
1.77923066002,
5.44211976924,
10.70156234631
],
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5.49747168344,
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8.84425161994
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[
5.54630942877,
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10.69215887102
],
[
3.58435924242,
5.50245123901,
8.68424966222
],
[
5.55445875457,
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6.88879972715
],
[
3.69606850712,
3.62921757671,
10.657868201420001
],
[
3.7621309638000002,
5.59174985776,
12.48846078106
],
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5.43673803915,
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10.69505876098
],
[
7.2639915119200005,
0.11508012219,
6.80853945156
],
[
1.54484229141,
0.09680764037999999,
12.711191380359999
],
[
7.18726084692,
3.5047022286100002,
6.49782788424
],
[
1.7265881320599998,
3.6217720563199998,
8.72972184183
],
[
2.10144124355,
3.70409083044,
12.60741977066
],
[
7.047050109000001,
5.28710795063,
12.518951959799999
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| 1 |
VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -81.672867 | null | 1.100013 | 0.552577 |
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MD_7964639482890510039065165
| 2025-04-16T23:49:39 |
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PO_9174075725731722317369976
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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CO_1671950342962976331639605
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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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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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Cu28Zn8
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Cu7Zn2
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A7B2
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -108.392511 | null | 1.566025 | 0.664033 |
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MD_7964639482890510039065165
| 2025-04-16T22:09:37 |
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PO_3817603217024365929482353
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1677970510244115473390214
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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[
3
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2023
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[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu28
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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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| 1 |
VASP
|
DFT-PBE
| null |
[[0.12499989243784665, 0.2106449196512636, 0.10475810242968742], [0.19370802712258914, -0.11390300623786503, 0.0892440590259133], [-0.08942969275706221, -0.03217377088787996, 0.2250317909257347], [-0.23453202134949094, -0.05798817237653969, 0.2238418838512788], [0.15312777358423194, -0.11518290196315485, -0.14911787930307083], [0.006603110087764778, 0.13411188611086214, -0.2066000583514927], [-0.11620311615318095, -0.06117171373261413, 0.08266511731865821], [-0.045328054756356775, -0.0039389318022177554, -0.013485956324407683], [0.028790197616523197, 0.04470173374655244, -0.060153042205173736], [0.008177140146066155, 0.035018954916818716, -0.15564899847016844], [-0.02324586828342766, -0.05962390893827007, -0.07128283854031749], [0.04175884775385111, 0.08367299020799852, 0.058177919874583865], [-0.123174922598934, 6.880275132333365E-4, 0.09441095024636813], [-0.005629175775310413, -0.026487002376035816, 0.10843169626716048], [-1.2289878599608923E-4, -0.13126670208192337, 0.12661968815285785], [0.07624969784548997, 0.07170912763483948, 0.10944316870253414], [-0.07362614300803372, 0.19220084577633587, -0.10155913444775574], [-0.007200120508440341, -0.1727416999200011, 0.10861784421917128], [-0.0029269451459821754, -0.03529817684483493, 0.0025268813154175], [0.05212708299250862, 0.029957993193917, -0.025701787119901807], [0.11128973581764694, -0.09262506119296053, 0.07504076459914351], [0.017202744714281043, 0.2266289609228219, -0.13705477210356345], [-0.13185188542277507, -0.22832074755850026, 0.04804674045326608], [0.04865197840773218, 0.1317428706000505, -0.051281189674669436], [0.0898369556796936, 0.1128941049068009, -0.17623068846804907], [-0.04612818241748613, -0.1176691598304816, -0.1165018784739497], [-0.06934114056575166, 0.19959688443316329, -0.17639472492299782], [0.01621904020545042, -0.22517885809224045, -0.01584520163884307]]
| null |
[]
| null | null | null | -100.564082 | null | 0.329353 | 0.182221 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:04:44 |
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PO_7583252254966574521680601
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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CO_1682570489243174354434139
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
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Cu22Zn6
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Cu11Zn3
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A11B3
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[
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[
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[
true,
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.09418315040454275, 0.0, 0.24480975371645258], [0.09373269292951106, -0.0, 0.2485008310632305], [-0.0021232179388194663, -0.0, -0.5989875998896007], [0.12228789161214215, -0.0, -0.07828601245864694], [-0.12270903849804507, -0.0, -0.0850798984861797], [0.02827700519633869, 0.0, 0.23024496202376127], [-0.02780392200338303, 0.0, 0.2619559341359237], [-0.0186579897534816, 0.0, 0.051498190878394745], [0.014353961139308933, -0.0, 0.08246817072854733], [0.11378267855617849, -0.0, -0.15011392511258725], [-0.11307871019622598, -0.0, -0.1909430615481081], [-0.10213814713826451, 0.0, -0.12530276852551064], [0.10393997703839128, -0.0, 0.14209876453802223], [0.11987311044462066, -0.0, 0.21211970508321665], [-0.12245604183398617, -0.0, 0.11323811866341757], [0.014656837226972934, 0.0, 0.12110209830458156], [-0.013204163292081923, 0.0, 0.17346572289356801], [0.00979487897762974, 0.0, -0.2485100870387449], [-0.011212071673049079, -0.0, -0.03996575960837678], [0.13011690423469638, 0.0, 0.30303601035205585], [-0.1268567439701976, -0.0, 0.2888167750785669], [0.009342878840012324, 0.0, -0.34126267500545865], [0.001922157581813312, -0.0, -0.944459172649779], [0.008127774943322955, 0.0, 0.01866107507865305], [-0.00841779550943925, -0.0, 0.21963864252604015], [0.2916357338435483, -0.0, -0.26228966347530225], [-0.2890250345276397, 0.0, 0.29892892832799406], [-0.009982055371364368, 0.0, 0.05461796884759255]]
| null |
[]
| null | null | null | -86.39147 | null | 0.944461 | 0.244096 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:00:21 |
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PO_4061610989854360660604312
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
1691656721785928519984085110223832645697200488375434596778247384866194662965664772313359247685371727296109095179141443868289122585708102468797176712212049
|
CO_1691656721785928519984085
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
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] |
[
3
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2023
|
[
0.8089789253415741,
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CC-BY-4.0
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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
|
Cu21Zn11
|
Cu21Zn11
|
A21B11
|
[
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[
"Cu",
"Zn"
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[
0.65625,
0.34375
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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 |
[[-0.5226396858594862, -0.0456077909052349, 0.5929537322959685], [-0.06256473804752377, -0.18572371979973862, 0.05977508987167112], [0.2484386103389396, -0.49333166783502136, -0.10029106580228982], [-0.2723056574235525, 0.5270655848179312, -0.03818398432186444], [-0.030505124190987457, -0.24821389582228567, 0.018366940745641488], [0.3267498196198201, -0.2364516078269947, -0.12486568079288857], [-0.444355730284287, 0.4115895769634886, -0.32686860463892087], [-0.05255902851651161, -0.19874482046498118, -0.18228512489615767], [0.043423894904710256, 0.4281726855391701, 0.11719607663752593], [0.7823654441173136, 0.2924857409282828, 0.5343248407254909], [0.568354434703998, -0.46341069854316175, -0.5661484272064113], [-0.1323918173277788, 0.13170790358144072, -0.5811688185827535], [0.018421962377865676, -0.11376210972170214, 0.0931300260793545], [-0.5771738367065877, -0.4895608862546476, 0.3101687679275862], [-0.48032445113305033, 1.1962993539902422, -1.1074682143164414], [0.3054909007468062, -0.043218720780808836, -0.40071174885067995], [-0.11026386519813984, 0.24660489874537453, 0.19724895197768985], [0.03535576958136867, 0.283095039548113, 0.059777146755118755], [0.11255780446311286, -0.06315403515527071, -0.578523666469097], [-0.19734202595369527, -0.16894469307567003, -0.049691732990510815], [-0.6824055365500927, 0.14779581746710452, -0.0890949349759599], [1.031612409651173, -0.5667577789277728, 0.24344501154894788], [-0.05358592757774254, -0.07991095038227723, -0.6387888088221668], [-0.6079525263961104, -0.49539060816610225, 0.9248503885226289], [-0.2064607044979156, 0.007879920487883144, -0.28785261096248876], [0.1375571658856479, -0.41828370414381116, 0.3718845273320993], [0.39297786708757876, 0.508730525765728, 0.15432590819247832], [0.45125760269282045, -0.04572606170347382, -0.11256603199690339], [0.060753137951020754, -0.4167076172020621, 0.7009277719960305], [-0.16935504132347287, -0.09480484342658992, 1.0337145445346543], [0.19675478572939598, 0.25394591576997777, -0.01834380080685561], [-0.10988694130636102, 0.4323358176371799, -0.20923492604791097]]
| null |
[]
| null | null | null | -90.982744 | null | 1.699509 | 0.622655 |
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MD_7964639482890510039065165
| 2025-04-16T23:02:27 |
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PO_2733027131274802703522210
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1692108873997087416742131
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
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] |
[
3
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2023
|
[
0.8089789253415741,
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
|
Cu96
|
Cu
|
A
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[
"Cu"
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[
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -344.420207 | null | 1.196786 | 0.603376 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:46:02 |
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|
PO_1020290284524037274070032
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
1695912841574697852842475474783185704416743413339123149230687228635842183530627509823434244551392755930931751228707314654011934547285965998950028884013059
|
CO_1695912841574697852842475
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu26Zn2
|
Cu13Zn
|
A13B
|
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[
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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -95.739214 | null | 0.646282 | 0.273211 |
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MD_7964639482890510039065165
| 2025-04-16T22:30:27 |
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PO_4207320653959740268049556
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1713171119557474151456467
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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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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 | -91.097363 | null | 0.830096 | 0.301454 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:49:16 |
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PO_1273129943715588533285937
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1714948337799648445208794
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu28Zn8
|
Cu7Zn2
|
A7B2
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[
"Cu",
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[
true,
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[
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.26607587168153324, -0.2204691092180221, 0.2834179702493914], [0.7844917473813044, 0.330401816181093, 0.07729305197430196], [-0.35563257699148676, -0.18297006708421956, 0.15500108018416395], [0.15305681110528857, -0.028308886889777007, -0.5768087398946329], [-0.1993588001740997, 0.48449683920657444, 0.3298377158955796], [-0.003684906696435044, 0.3094457733957431, 0.41222669661139294], [0.43598575731500516, 0.14675606288432588, -0.5413984629019019], [-0.25177281840755317, 0.03967522482139858, -0.18042467381777336], [0.02603294535497077, 0.13111397848593662, 1.1062243140514851], [0.3230309743464991, 0.2742309003305373, -0.20488873132306182], [0.6514293860495972, -0.0452118408415655, 0.4830415941673739], [-0.3950938859343315, -0.0734770189580803, 0.10309716904572352], [0.0523471695214054, 0.24841598462101566, 0.08497911119724567], [0.5769285533554575, -0.5307957429502141, -0.658823367822977], [0.3798225547773781, -0.4728517935677986, -0.36423086402345584], [-0.1932477994511812, 0.727921281921046, 0.7657036597497601], [0.6212266237254118, -0.5079165141413271, 0.17552106367861559], [0.03216708601667516, -0.3319475640919894, -0.0977019637625814], [0.07937204691899731, 0.5113345402104318, -0.07076604657409963], [-0.03984594614755215, -0.4145736006251426, -0.5241088148619583], [0.12872182303633908, 0.026418096780540103, 0.13911885464326348], [-1.1609081031694017, 0.37621478121022933, -0.5133148047496408], [-0.1772390755782513, -0.13523083070637465, 0.05307479204100567], [-0.9196845257438979, 0.49019543479824246, -0.5979344755644125], [0.07366573801440066, 0.5433427319807773, 0.1894610770240883], [0.37486597988944376, -0.24494602224485829, 0.21281081792162143], [0.7448576602288586, -0.3991665151606454, -0.05376179111251519], [-0.6228227652807753, 0.031143786501477592, -0.8091306399796417], [-0.05986816384767652, -0.284603763556952, 0.5795767907942854], [0.07121496138654558, -0.3546499009243799, 0.21868167750202877], [-0.24399677053377553, 0.2669279356497153, -0.825283345693906], [-0.576975861674753, -0.5586803976289169, -0.2951818009072681], [-0.8149855587133299, -0.03149191402498953, -0.2495909792904762], [0.21817002774443, 0.03424608096137051, 0.301273775458296], [-0.7612407368892578, -0.007009858789534262, 0.11769692775702463], [1.3150411785386646, -0.14797785165222005, 0.775312390775379]]
| null |
[]
| null | null | null | -108.45256 | null | 1.533734 | 0.693884 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:44:20 |
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|
PO_3443742492739865679424115
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_1720493865298118849880965
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
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 |
[[0.010654142037878548, 0.024714997285899737, 0.11717602202391152], [-0.14356583665704664, -0.2430490614852785, 0.00816377040365654], [0.22965206536998095, 0.06276888372970137, -0.15142570253131538], [-0.19940867959770484, 0.06842582743155484, 0.027676909450491678], [-0.1728897955282307, 0.04240316649382224, 0.1830338304710962], [0.08739903457338624, -0.0913261392957801, -0.004282945558834424], [0.03868277855791552, 0.07614788211483213, 0.14220315137298958], [0.05944701696177361, -0.0013308035906187403, 0.14861188597495303], [-0.10404384965249674, -0.056385860170833364, 0.03578103023416685], [0.14126212719569736, 0.03454278639869161, -0.005825093923697485], [-0.18357684770127136, 0.2029727443915914, 0.039404744648034805], [-0.21282161655972154, -0.251380982110779, -0.07593088091110682], [-0.20448609638818763, 0.01959592860560238, -0.2963429116134571], [-0.12630807031054142, 0.07963275689598483, 0.0678308738943269], [0.14430014404785174, -0.045246807860175264, 0.11426707460809613], [0.022666855592918884, 0.2026307875184224, -0.13721572323334078], [-0.21441570123163733, -0.10870783287000524, 0.05857078461308182], [0.13399515797520895, 0.20450666522266397, 0.10009977564165991], [-0.047905843937103204, -0.006480211301768688, -0.034136037696922125], [0.11208780659532866, -0.2767757793761216, 0.021874955465580066], [0.0906530241875421, 0.11434986416686337, -0.05059110527798846], [0.11246884425400272, 0.0751698340354825, -0.013166110948300707], [-0.004343109399677698, -0.19732402822352849, -0.11601799664289396], [0.11851402470659697, 0.10349209066766911, -0.08386787991466178], [0.10629099481903613, 0.122945065873661, -0.07527370664958799], [-0.05372888097735306, 0.06339006253088662, 0.06970109516908747], [0.289146904871912, 0.06617816804415355, 7.672175259672182E-4], [-0.09557514627772858, 0.11797614968504087, -0.19960202664178237], [-0.022250850915635053, -0.1970957141608412, 0.11299694907918258], [0.20940410471147883, 0.02872180624188939, -0.09733018207942168], [-0.16472602512457415, -0.2182127080759684, 0.08263477828780562], [0.04342492334643407, -0.017250053033576608, 0.010212940538361207]]
| null |
[]
| null | null | null | -119.132918 | null | 0.36058 | 0.207686 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:03:50 |
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|
PO_7830198495260634482586883
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_1720897066091632085255416
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8125,
0.1875
] | 2 | 32 |
[
[
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0
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[
0,
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[
0,
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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 |
[[-3.4166027057588617, 0.07595093552472124, -2.8235091053884545], [-0.17686780811595348, 0.3883107985448988, -0.07754604863836086], [4.051796596535428, 3.456481562041576, 4.762674027988522], [1.3229889761803195, -1.0210153461289664, -0.14499485643228988], [0.3474518372993872, 0.5512185387017651, -1.5294599650954732], [-1.0699835703667722, 0.3662250125259363, -1.2354444171030134], [-0.9350432744473757, -0.45755577980947354, 1.3857429475050256], [1.3416953026948206, 0.40561690165242337, -0.5893634422381245], [0.05115777666781144, -1.065756160661024, -3.0200710582946346], [-1.5692730011078635, -3.0827540671403977, -0.32851102607185606], [5.648905401340112, -5.524402246254869, 0.11363612561053461], [-1.1500230759645265, 0.37423451667102037, 1.7943017067084264], [-0.5131276283559061, -0.5544175066836968, -0.015789151564895063], [1.6867138468756577, -0.2040227833916082, 1.3307963915266736], [-1.7249909051735275, -0.6438775384716116, -2.1126054486714025], [-2.2531456097769804, -1.204618419094195, 1.3155050057561057], [0.43251476649712395, 0.24389495480311768, -0.41455560289497584], [0.19181672279249035, 2.2213035113450315, -1.3652913553852077], [-0.8674422572783219, -2.0852746098609747, 2.6996214726749153], [0.7920353674254996, -1.0141823793159286, -0.17484794857037758], [-1.0992041708447127, -1.8102147855010415, 2.5798902871881815], [-0.578445504898087, 2.120224659182298, 0.797103528240468], [-3.944197423843697, -1.0988133629896624, 2.9463081325373337], [-5.205472697502951, 6.444853989524734, -0.3797567345070539], [0.8366543116132847, -0.09097595488882054, -0.5218745252169666], [-0.25479592285471225, 2.7083210612166804, -2.018081884056276], [1.0069735170528358, -0.6442678321058, 0.27300396935402405], [-1.5643647629809485, -0.9357405579361234, -0.18098671721983917], [1.1361072309995635, -0.3147479047028798, -2.3931083008546357], [2.3857605989588277, -0.9521971681797755, 1.8456456313282488], [3.2968118706521468, 1.6749237909538237, -1.580140030582572], [1.79359670990675, 1.6732731419870979, -0.9382926360737744]]
| null |
[]
| null | null | null | -94.186015 | null | 8.293208 | 2.894374 |
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MD_7964639482890510039065165
| 2025-04-16T22:44:30 |
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PO_1103076429520057306187011
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1724287568697691645270639
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu56Zn12
|
Cu14Zn3
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A14B3
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[
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[
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VASP
|
DFT-PBE
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| null |
[]
| null | null | null | -211.517341 | null | 1.495151 | 0.723937 |
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MD_7964639482890510039065165
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PO_1321629497520639163344599
| null | null | null |
[
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[
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CO_1731537076514179524721454
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu22Zn2
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Cu11Zn
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A11B
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[
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.8297462685544084, -0.5403864762456663, -0.5653184747352914], [-0.05065075489796983, -0.9193513106253813, 0.7308914216194285], [-0.2734899080685274, 0.27821971155636016, 0.8881802704182226], [0.1564007893702784, 0.2004638608063407, -0.2122127790592221], [0.5901275744389203, 0.8399283558410552, 0.16635096304820446], [-0.6207427418943562, -0.6116477175097836, -0.8708993641329315], [-0.31444297173176816, 0.02291676693180633, 0.3466337119080911], [-0.37498065114164936, 0.7838124616227236, 0.34729602837822904], [0.12725989312593372, 0.28827684317356317, -0.8128335444062436], [-0.7738674301534166, -0.9191502502683752, -0.06650675517491297], [0.6690476212203003, -0.39044070135492304, 0.35957459411887593], [0.5101677730747618, -0.1391939308891021, 0.22542979787285172], [0.07844696358842425, -0.022188115970482234, -0.13215578995216287], [-0.03763222533703682, 0.5062797491378729, -0.9460383449166994], [0.05822008598526036, 0.23548384416488322, 0.6065116795410432], [0.533713432120682, 0.31706189858146727, -0.5210188617027511], [-0.4636066166915488, 0.18926670153828698, 0.17033411784454633], [0.7250395882109117, -0.6576987667979834, 1.9949486301416066], [-1.0464142571612043, 0.06895907446535376, -0.7229873327510357], [-0.23089390875148955, 0.009373217870864915, -0.19624107908834956], [-0.26635766471385897, 0.1819220849676504, -0.6673584056889313], [-0.18518173101128726, -0.6043915469273953, 0.33666554049999825], [-0.3773476097690134, 0.7504626676236593, -0.7527653486432847], [0.7374364247497976, 0.1320210640863429, 0.29352189596502803]]
| null |
[]
| null | null | null | -81.348386 | null | 2.222177 | 0.883663 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:03 |
5843298202437184775266750298674412325307894210517997450858590502131443275583180393753235137456670927487456528761740608859773572422916797278099543282114734
|
PO_5843298202437184775266750
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
1735761997110500116731398625388503393153305152246764563382420843568585884930857799645134415731207452004455623690951358917064154895833965596490546768112425
|
CO_1735761997110500116731398
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu169Zn100
|
Cu169Zn100
|
A169B100
|
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[
"Cu",
"Zn"
] |
[
0.6282527881040892,
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -640.272601 | null | 3.131529 | 0.956388 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:29 |
13351900587967402502071134056896133821237094653664540302399383620089553859506947621862914588364446304206454939674711019448175735796114005606821491537654227
|
PO_1335190058796740250207113
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
1737286010338242265502155279962654299919650079355416735611425942290032094176441495304090209369513201711572950067179215183229366051909828957640639684668254
|
CO_1737286010338242265502155
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
7.51520241736,
0,
0
],
[
0,
7.51520241736,
0
],
[
0,
0,
7.51520241736
]
] |
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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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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -116.310047 | null | 1.153864 | 0.624003 |
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MD_7964639482890510039065165
| 2025-04-16T22:42:12 |
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PO_4644476520490504833195982
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[
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[
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CO_1746221050502041446223123
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alpha_brass_nanoparticles
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[
"Jan Weinreich",
"Anton Römer",
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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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{'source-publication': 'https://doi.org/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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Cu56Zn12
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Cu14Zn3
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A14B3
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -209.730657 | null | 2.056767 | 0.862611 |
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MD_7964639482890510039065165
| 2025-04-16T21:50:51 |
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PO_4885127139395810642233574
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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|
CO_1762546808140111017225680
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu83Zn13
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Cu83Zn13
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A83B13
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -311.155029 | null | 0.932068 | 0.341611 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:43:29 |
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|
PO_2282000795498701129535280
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1811417359062891673575969
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
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] |
[
3
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2023
|
[
0.8089789253415741,
0.19102107465842588
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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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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -115.386952 | null | 1.422092 | 0.733083 |
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MD_7964639482890510039065165
| 2025-04-16T21:55:33 |
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PO_5638839701455275631359260
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1812184425696761585097758
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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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
|
Cu8Zn
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A8B
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[
"Cu",
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[
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[
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| 1 |
VASP
|
DFT-PBE
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| null |
[]
| null | null | null | -118.1511 | null | 1.3742 | 0.74801 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:49:16 |
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PO_8975460183566728979940890
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1828350435814496983028750
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu22Zn6
|
Cu11Zn3
|
A11B3
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[
"Cu",
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[
0.7857142857142857,
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[
true,
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[
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| 1 |
VASP
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DFT-PBE
| null |
[[0.06910614163185956, 0.04771609643905903, 0.32936771802779535], [-0.1044110033478993, 0.03081108560382291, -0.30933984389818997], [0.029011826808005684, 0.07003379606674218, 0.12941807808336298], [-0.0987710289344888, 0.08234475772168934, 0.3478189909947898], [-0.02240717405765518, 0.09866818476210715, -0.057874015345196046], [0.048464802013997554, -0.04635186849241625, 0.12145279693240302], [0.046462940198588445, -0.10055280422100116, -0.007585786154871583], [-0.1285238480045044, -0.16345281427048913, -0.045786739765179], [-0.03318987131101081, 0.052119883900441914, 0.03475978760241692], [0.12251774833741517, 0.05540215566200274, 0.10813601927156319], [1.4501028305814715E-4, 0.09826195028119956, -0.03384910245597728], [-0.08048482086416693, 0.038459092482985395, -0.09770504908775286], [-0.028545942707116745, -0.05993501255972461, -0.24697205244077708], [0.03621400419989366, 0.07409202710892265, -0.29118681903110233], [-0.010990956702428499, -0.14772176966298972, 0.08445871968499445], [-0.11375388218791162, -0.055702974866219106, -0.0699180963728128], [0.12750003426844492, 0.05523092011498727, -0.18696607740210913], [0.21535004053772475, -0.17097997924710318, 0.0502841154234292], [-0.19137963505986827, 0.023041208380388145, 0.2364927454959474], [0.03364084300690441, 0.10161107075480849, 0.3844268883749052], [-0.03417203315725571, 0.11183480993126975, 0.6273036858714445], [-0.04648916546254577, -0.022829863606143825, -0.3899295658181862], [-0.3580998086869229, -0.08006675930343546, -0.18502489364840521], [0.4653575387263467, -0.08335982970309636, -0.2714649063143324], [0.06533278894717627, -0.04609475806146209, -0.2791499370955523], [0.03567407229488992, 0.11687571704055706, 0.08880799973501505], [-0.08661896152587131, 0.00735387254615093, 0.029006170378524695], [0.04306085497620298, -0.08680819480305357, -0.09898185948787122]]
| null |
[]
| null | null | null | -86.706096 | null | 0.63811 | 0.249891 |
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MD_7964639482890510039065165
| 2025-04-16T22:55:31 |
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PO_1087129409944454082918725
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1842503164056659871342814
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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[
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu17Zn11
|
Cu17Zn11
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A17B11
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[
"Cu",
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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 | -68.230994 | null | 3.569911 | 1.181555 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:44:42 |
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PO_1098995669831517835394010
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1843885240617504738338044
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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[
3
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2023
|
[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu29Zn3
|
Cu29Zn3
|
A29B3
|
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[
"Cu",
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[
0.90625,
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.16869375329505878, -1.2553262525078366, 0.7318787256742925], [0.42305567374232034, 1.4576629056932475, 0.006055979090694322], [-0.5908495405290396, 1.4505738568909794, -0.7272085718064412], [-0.22330195194627506, 0.17918488731971238, 0.34975091877297937], [0.6522727082631269, 0.18028994795195336, -1.2249152307345785], [-0.1793520090998326, 0.5591354830917057, 0.0490427862627825], [-2.2130507807322646, -2.3568906971087085, -1.0807004473498034], [1.1155671928914974, -1.104676509257141, -0.32470167792683924], [-0.10744284954971078, -1.4146642714413353, -0.7722435206715101], [-0.5516216878575012, 0.6624995327647596, 0.18248669947402574], [-0.6851967273885311, 0.5056796533920259, 1.5798911476854083], [0.10896802862613086, 0.9546782838384831, 0.7514427725864565], [0.2116939302095566, 0.10594698106241945, -0.11855002016693054], [-0.8601866009167953, 0.39258860189511413, 0.49973680289095146], [-0.21693692611757384, -1.4845921380105245, -1.0684532490817331], [3.2323157190472953, 2.069473631216256, 1.440827828895231], [-0.22438387263973017, 0.7839255902123434, -0.44591896170448825], [-1.0173355816411505, 0.3801377721657279, 0.7483013973410586], [-0.3594599228666704, -1.8494277257675844, -0.25140309360784113], [1.0600915036462417, -0.1063948674331416, -0.1294946969917873], [-0.032679764215997754, 0.058693169178216015, -0.10242971036696653], [-0.5594995514619368, 0.2432100126150558, 0.2972525683181729], [0.11000212677942849, 0.14227411385193295, -0.36855083348434764], [0.1695031369317025, 0.21291366209400311, 0.13651586864028356], [-0.056199712218822556, -0.1758799898402276, 0.022743988722205136], [-0.7216344176633549, 0.773865373269969, 0.17095272554142205], [0.9358901962069387, -0.2067527819474795, 0.5201457146792309], [-0.18277774848186584, -0.5461364939235251, -0.508466730463569], [0.5861598462684356, -0.7448566317871348, -0.5906716201108193], [-0.005506791210176233, -0.4550206709602656, 0.11347980246851448], [1.3973273150820962, 0.6034515511918269, -0.7474616746735623], [-1.0467371878624825, -0.015568036594274484, 0.8606643120975082]]
| null |
[]
| null | null | null | -96.872812 | null | 4.099582 | 1.23245 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:49:22 |
6074141398143671495757573270111029595552662784345725829789945759800797730213946422094151360605033609477732074374965051024159805073395631821730460455065897
|
PO_6074141398143671495757573
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
1844400263328071206658970807596374221881474955755342680104773099440296380891124056594520377470636243394407792864817412896967830980708251410937666784754502
|
CO_1844400263328071206658970
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu145Zn57
|
Cu145Zn57
|
A145B57
|
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[
"Cu",
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[
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -520.301319 | null | 1.49237 | 0.625663 |
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MD_7964639482890510039065165
| 2025-04-17T22:26:41 |
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PO_1160568360286555227905026
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1863856696541189669577077
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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,
true,
true
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -108.538292 | null | 1.662666 | 0.664248 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:43:29 |
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PO_3142762222917481739948120
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1866047232347931539567151
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu201Zn39
|
Cu67Zn13
|
A67B13
|
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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
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| null |
[]
| null | null | null | -688.318092 | null | 1.58894 | 0.62868 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
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MD_7964639482890510039065165
| 2025-04-16T22:43:29 |
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|
PO_4404922119613570627295231
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_1885823328594859470233210
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu28
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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 | -97.515597 | null | 2.444311 | 1.107783 |
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MD_7964639482890510039065165
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PO_8147732606161801073886222
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[
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[
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CO_1896512106545050926071900
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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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Cu16Zn12
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Cu4Zn3
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A4B3
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DFT-PBE
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| null |
[]
| null | null | null | -68.911227 | null | 0.890694 | 0.317722 |
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MD_7964639482890510039065165
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[
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CO_1897838451530335492104584
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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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Cu202Zn71
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Cu202Zn71
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[
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -730.044114 | null | 2.079141 | 0.713274 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:48:22 |
11820816164671613903168833812871461052158468087772018602606430103048109080654718512771650334547266231266801395575769092532020244160563541356462232016801771
|
PO_1182081616467161390316883
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
1901295099212377370114501611673390938517122593155224564924876503579350939740126582582715180411425826350972994508329815159497041661022807287314208800112096
|
CO_1901295099212377370114501
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu68
|
Cu
|
A
|
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29
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[
"Cu"
] |
[
1
] | 1 | 68 |
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[
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10086964925377457821112130465437507399358248476276532192699945045448721909564931742347608699595688560195794061529364006672565673801703758834472040886024084
| 1 |
VASP
|
DFT-PBE
| null |
[[0.1852470370607496, -0.03581291192760517, 0.496014872292459], [-0.09141509950489025, -0.144680153264802, 0.1215561553256466], [0.011905755615763406, 0.15080812327616347, 0.15881865586297134], [0.22320167887820294, -0.23577386473099954, 0.5755216450772763], [-0.14390676508849187, -0.08526604643819052, 0.17041793584503737], [-0.018992747534583916, 0.13866891138909368, 0.1334799086715768], [0.06658800207109448, -0.13319194498890816, 0.21950700198539164], [-0.01342013605408342, 0.17838373121685921, 0.1123809124866164], [-0.0871131277741652, -0.01843121835338003, 0.26701792430054927], [0.05542375293820288, 0.08672489102342443, 0.17270878978483895], [-0.16726679040326317, 0.029714766726234364, 0.1560300361288425], [-0.07162171008831507, 0.06111874898383756, 0.1476909164112752], [0.053838924241801436, 0.01866004663692923, -0.1870869193046576], [0.004702035561289708, 0.11919999533638267, -0.1974978348748535], [-0.09778989552996772, 0.04666194367214697, -0.07852101139253904], [-0.11915474390053472, -0.06496614947263564, -0.1027927502954738], [-0.1413937677363459, 0.04679101310848596, 0.14577904324670007], [-0.05097985624959116, -0.09736617753975527, -0.005312929945236794], [0.09364578960384855, 0.010767784848360287, -0.019465830727539574], [0.08274584999397783, 0.0052280835030219215, -0.12451086839817184], [0.029374866736512965, -0.030885133407937703, 0.03690717392174608], [-0.18862392546090156, 0.08720003109982773, -0.006808798432528107], [0.053469199442089346, 0.013086920935566826, 0.12490013359063644], [0.13979608351839673, -0.06442210380073664, 0.03709589297806643], [-0.10748090189349199, -0.05339618007969837, -0.0808236924121645], [0.010002109984978795, -0.014652209239215761, 0.11460903148126517], [-0.011709837467376335, -0.020153858240772912, -0.011289204802335327], [0.11367983438379681, 0.13011998955986784, 0.15824272849763402], [-0.09626008846579047, -0.1275041480353402, 0.009658096228362126], [-0.05122873914675479, 0.06078604808618288, 0.047813798402821614], [0.04771918176423048, 0.0314960277918848, 0.04022287003933095], [0.13950400606883281, 0.03374780094618134, -0.13055399196731843], [0.09778783864652009, 0.17593501147245177, -0.008310837570162318], [0.03173411205094835, -0.09227590522772477, 0.04254406300998512], [0.06268609417093414, -0.06969286763529695, -0.02176491220113169], [0.01616401857322623, -0.2094586121228411, -0.062330767555355486], [-0.00193501310336102, -0.025889991955360257, -0.168787855712788], [0.08504287458412231, 0.18244504758421115, -0.03513414038988618], [-0.10612490148063974, -0.15890298808432432, -0.03565401768127549], [0.010538956564811084, 0.10850111608351809, -0.07873081350419764], [-0.09669511931496491, 0.011525746398813156, -0.05448478564435829], [-0.15063174552052894, -0.10676099268682034, 0.17346212334753466], [-0.021788052139917562, 0.1768570094778534, -0.04192391265052368], [0.08026473433527016, 0.05963316491378442, 0.06940181862745684], [-0.09022416398871057, 0.09824909475965185, 0.08615307742498238], [-0.07820013757470824, 0.055015975794709585, -0.1109611486868875], [0.1460567225121306, -0.07264295272006499, 0.13042697941442707], [0.027371976479380042, -0.13273891640956692, -0.05525200317032551], [-0.030352914815862594, 0.03724501702801985, -0.10331571291203456], [-0.1101317104366294, -0.019354759021367376, -0.04181284094435148], [0.11249712640140769, -0.050743828873975244, 0.10629613702765521], [-0.044428168248017215, 0.14753665015270273, -0.07532872828181217], [-0.03450781938008184, -0.09781714923564887, 0.2390396814249793], [0.041129955639737224, -0.020786864121782055, 0.06893284920139645], [0.1335411009541439, -0.10439506250118014, 0.1021931687704887], [0.21602161298337702, -0.08933970410622825, 0.2944639485840441], [0.015525870483598003, -0.09157090842604847, -0.22598464218285078], [-0.00399292499271813, 0.019459145856334768, -0.20414465373588048], [0.04245201747570353, 0.06804993198149986, -0.12145691069929831], [0.041661145790088526, 0.021495974690353633, -0.23940066447003894], [-0.027417227915227972, 0.020146144927844285, -0.1504147443168036], [0.10608890602030616, -0.16243774228908212, -0.07127718211083649], [0.11179881447093619, -0.017119955155513802, -0.1942119635672593], [-0.035132083506438545, -0.0763381438337382, -0.17475487459437217], [-0.06176512460725633, 0.018408078414594152, -0.18394502983839772], [-0.24706872596281587, 0.09231395757150598, -0.614040387180243], [-0.13124407636399943, 0.1437540414925051, -0.5272954415432042], [0.04078902720829201, 0.03903501984832272, -0.21390507991576235]]
| null |
[]
| null | null | null | -239.263841 | null | 0.668289 | 0.201716 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:45:21 |
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|
PO_3171229799920949878532440
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1901445916803382631986964
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu23Zn5
|
Cu23Zn5
|
A23B5
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[
"Cu",
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[
0.8214285714285714,
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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 |
[[0.08608879981724384, -0.05944701696177361, 0.49463367505737327], [-0.052287005680562125, 0.14999565431434833, -0.3115566500338768], [-0.10300512351144195, -0.10233817905354683, -0.33497169698087226], [-0.03596100753583476, 0.03693699873173676, 0.4603387431141215], [0.10994299138030902, 0.16733363911531127, 0.09020616625854377], [-0.11560507729078158, 0.002029115521090243, -0.004285002442282057], [0.06315917736388979, -0.07596996169661184, -0.18437286159550545], [0.06200680841235324, -0.16082000345751854, 0.006598996320869512], [0.013380026826854567, 0.04030308849378865, -0.10762796905999777], [-0.05302182729222911, -0.02879791092945182, -0.1039168370996054], [-0.03855319490071463, -0.1879466965857683, 0.05388880366540655], [0.1091567476824512, 0.1086677236427764, 0.2772997704344062], [-0.09590476185021181, -0.027051102661549246, 0.23445797354537615], [0.004495832995664469, 0.028561883553835904, -6.016384084327381E-5], [0.05867002923943013, -0.01341396540374052, 0.02553877910667687], [-0.0753061025638882, 0.14520877231084375, -0.2828667254854257], [-0.049598144793643495, -0.02840607463267768, 0.046153893460581547], [-0.004084970526999719, -0.16203407891248406, -0.01126400798010182], [0.047365912032099465, 0.08273093758898248, 0.10034711587623782], [0.12119414383886315, -0.17143506470989203, 0.2990857656908761], [-0.05646607862529106, -0.10061091117839678, -0.37551955460492925], [0.022089899785857747, 0.08959270077028715, -0.2533926141225644], [-0.0762080459556754, 0.17286305604341146, 0.2555435999879269], [0.14905000214929892, -0.020716930084562525, -0.5337746244032491], [-0.11967102164589069, 0.06935913829591844, -0.5635485265286029], [0.0796610390433898, 0.02712103669876878, 0.8803564000042874], [-0.03448210833698643, -0.15816508114748584, -0.11677698663507065], [-0.01610899694100204, 0.17644768967177438, -0.040513919047171054]]
| null |
[]
| null | null | null | -89.447936 | null | 0.884369 | 0.283906 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:20 |
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|
PO_4004974739603585375556021
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
19028430028723519730636576146044629967108181081600442973021359050089350409727323832295914484178086854175401109555966620951899355298548587948279030102205
|
CO_1902843002872351973063657
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu22Zn10
|
Cu11Zn5
|
A11B5
|
[
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30,
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30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6875,
0.3125
] | 2 | 32 |
[
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0
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[
0,
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[
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[
3.48450883429,
5.33201920262,
12.57660050218
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12090646845225187944467679789364229266375697692418345756808609102763653404992545944743606940050111520778739067817704954626199685789431718143965354703950068
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.06586706442269902, -0.23739983109635363, 0.06337772123020084], [-0.060344846586665536, 0.27852207342316226, 0.06644813399665543], [0.09602508953189837, -0.2803218464398414, -0.6540164312058581], [0.4702776039330855, 0.5367385934512886, -0.21215775742699786], [-0.12755968388842628, 0.2912089305281644, 0.14771971277954207], [-0.2037127082118775, -0.2957746975610484, -0.3347675512986946], [0.11682172385005667, 0.21991272224543731, 0.5920337911740144], [1.0086205664735282, 0.24336684997793784, 0.38461457898950174], [-0.48048694492541333, 0.1913071299183392, -0.1534779579911915], [-0.4199965738348278, -0.4691365478405109, -0.46773478177094885], [-0.041360840806734064, 0.5954245635374379, 0.10135498876557812], [0.3071055542531983, 0.0712710114604936, -0.6283907487735186], [-0.00610585851429943, -0.29507278608454357, 0.02455404615612243], [0.07044877230230219, -0.08060514854585347, 0.30317999219339015], [-1.1080780802586645, 0.1881019912860646, -0.23715300508263767], [-0.04001872435715335, -0.42693084215766147, 0.16907787627890428], [0.2040258687167797, 0.10607399361531081, -0.07621113128084686], [-0.22858300019807354, -0.10587087637485702, 0.491426479541651], [0.1976829543851405, 0.08538997366591043, -0.7016965321845834], [0.15062711753277175, 0.025298123743303775, -0.41457154374169497], [-0.12719201597216184, -0.30499776294023606, 0.5843508172762422], [-0.18574274597162924, -0.2795006357233738, -0.4583476799368124], [-0.03791196148591495, -0.27772605952892815, 0.29321901987736404], [-0.2446128071263417, 0.5562568747067428, 0.24145189148819124], [-0.4276985739044907, -0.04781585528626924, 0.02725576256458876], [0.5466388877056095, 0.23681464775550196, 0.1732857455919001], [-0.18756463048537042, 0.7064525609363735, -0.20397496085145075], [0.3358186187404352, -0.006651961069646068, 0.10293570369508431], [0.11746295726485635, -0.07220277966227147, 0.1641917496490514], [-0.24502469803673027, 0.19245487088211857, -0.27141965487848446], [0.08820893243089185, -0.9676561899513254, 0.7554742641438178], [0.528098654529505, -0.3769295482082819, 0.12796694681105766]]
| null |
[]
| null | null | null | -86.829683 | null | 1.230805 | 0.575319 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:52:13 |
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PO_1086013243539254130885896
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1905296413157262251251893
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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] |
[
3
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2023
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[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu28
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Cu
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A
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[
"Cu"
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[
1
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[
true,
true,
true
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.3188148774997127, -1.0675045115915123, -1.056607143085951], [0.3232598026300483, 0.2790558346778231, 0.3369807578883481], [-0.6807317476445811, -1.4671981031356136, -0.31349063469551397], [-0.08673774654497213, 1.7504088423776558, -0.15962186884927212], [0.8141252672113573, -0.5127039103656936, 1.851411589852827], [-1.0046302125851194, 1.5766659544395192, 0.14328815739161616], [-0.9960854045227888, -0.1937908166813564, 0.9224422922263121], [-0.5466085486747569, -0.04404610214761933, 0.4683827000569533], [0.12251569145396755, 0.41491350061486393, 0.013846939369467326], [0.584290653435399, -0.2386519588951004, -0.9372893911721912], [0.6866915674340985, -0.16392795434689245, -0.4466229300644407], [0.468445949222968, -0.34870087977296255, 0.2054857417437374], [-0.0017288105377357824, -0.9366234751560198, 1.345777187896649], [-0.0670641705892216, 0.5617045305177997, -0.6218447172014256], [-1.12401018522317, 0.33227358011843927, 0.44723948087786886], [0.13933277052181733, -0.023994059637504266, 0.6925038058362484], [-1.9376068333884857, -1.0625443371575445, 0.8681863348655032], [0.12000886475216446, 0.3680319846346821, -0.7170357404953088], [-1.201460074560354, 1.573830026386095, 0.3832786331902639], [0.646837393752756, 1.3238991471058974, -0.13823902274853833], [2.0233495625656652, -1.2104203730791068, -0.25128070904270694], [0.1054430446177493, -1.1913510066360984, 1.4795502024595133], [1.4721593060113052, 0.21596402024684327, -2.5313324111981785], [1.150075012271579, -0.852414666809913, -0.3968165258217244], [-0.049148715760335616, -0.8190314484548247, -0.3881328781266785], [0.15952313844378574, -1.1737564256250432, -1.731981737791171], [0.05277808660368456, 2.3914602229922193, -0.6435597499789523], [-0.8542082691762493, 0.5184518711601049, 1.1754811223958839]]
| null |
[]
| null | null | null | -94.536283 | null | 2.936245 | 1.478814 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:54:49 |
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PO_7017928734349068110087484
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1927857731362339683579434
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu32
|
Cu
|
A
|
[
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29,
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29,
29,
29
] |
[
"Cu"
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[
1
] | 1 | 32 |
[
[
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[
0,
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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 |
[[0.01814788265846854, 2.7253705681141128E-5, 0.4914367639588892], [-0.1843507500984434, 0.13950092074366136, -0.30923802816753215], [0.13762092927252453, -0.021129849436674907, -0.06714798858971266], [-0.08106280511295189, -0.11226315590923938, 0.39099400300233644], [-0.057606106276141815, -0.1272151559109477, 0.06826487630177754], [-2.776792654304945E-5, -0.048711113806851634, -0.28728285424749433], [0.05088009740238094, 0.12309676102792394, -0.39521061406998464], [0.05195121945773599, -0.11646485457189229, 0.045008209380249804], [0.005077931011344692, -0.07035569832629678, 0.2741388547962557], [0.032124919905998674, -0.07758512942386589, -0.030757092413322532], [0.019824242668289672, 0.21574393371794653, -0.16177799692325373], [0.040127224959015995, 0.08979581801074094, 0.32074269151100704], [-0.17135381781371054, -0.13943098670644183, 0.06609177893935296], [0.093104829257121, 0.058909141940217506, -0.36807055119932525], [0.025793832654183398, 0.12564009741092252, -0.4210975207001735], [0.08967189078302103, -0.08740674788631486, 0.3459467128365816], [-0.0014737569902292542, -0.1354401185971713, 0.3751256614247075], [0.09898803013821413, -0.1905599670059864, -0.16245265469407746], [0.030842967297261225, 0.18735482837371184, -0.1547629959251004], [-0.06307484514253682, 0.09212009630656655, 0.28635982780036895], [-0.12070511979918833, 0.10130768044628258, 0.24074380936134349], [-0.018009043025753294, -0.10771487238566027, -0.2587250844605537], [-0.03342487024490291, 0.06651189738353207, -0.4826214757231948], [-0.07214570114659966, 0.13908594450810133, 0.16118972825723063], [0.126461822348252, -0.018444073874927736, 0.3238969222779527], [-0.010535871239639633, -0.04185295017158033, -0.11643708664534926], [0.03023104447159032, 0.12706808874444192, -0.2067419833093794], [-0.07876680896453121, 0.0714011093385564, 0.43040080453381885], [0.04927521409236507, -0.11917582695587298, 0.18120886063218355], [-0.023954978851999237, 0.00750093971265671, -0.3420509755867641], [-0.06592671404268038, -0.030871763665528087, -0.2776340139946466], [0.08229796362325567, -0.10044378939827658, 0.040459925856670687]]
| null |
[]
| null | null | null | -109.084672 | null | 0.491772 | 0.296825 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:46:02 |
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|
PO_7310053226178984108070156
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1937105764394863787476720
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
[
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
|
Cu21Zn3
|
Cu7Zn
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A7B
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[
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30
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[
"Cu",
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[
0.875,
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[
true,
true,
true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.43094793553088934, -1.0157805777547395, 0.1621209822381466], [0.381853727181916, -0.13558769998453904, 0.6272455789140489], [-0.16177491159808227, -0.19796988962608533, -0.11684589223056638], [0.8300265189241484, 0.44806686224467934, -0.32931166795384736], [-0.2718819394333401, -0.3857885452172385, 0.04629993218536351], [0.2937666650952964, 0.1184039814421486, -0.28665190524993284], [-0.2196278438879401, 0.4619405410989658, -0.1646350080320164], [0.22515109016569737, 0.87128965776712, -0.5268974345960872], [0.07435273708591017, -0.39283954167572543, 0.6938886026173674], [-0.33186991674184124, -0.3957145505146548, 0.16286094605843268], [-0.42374370125555366, 0.6064977955777717, -0.03897999821609853], [0.6109524909044836, -0.3251999579420284, 0.5454577223858063], [-0.18472613132763646, 0.08844598824823158, -0.4707018361441599], [0.15483498684576755, 0.0655127662488442, -0.16538114250264535], [-0.04106773491544632, 0.49864973998887724, -0.7151264384350431], [-0.6992724950415476, -0.524390607894284, 0.21177466288487617], [1.157929221716367, -0.5602708827547993, -0.6613533344635659], [-0.46649859481892125, -0.2124606335146619, 0.26850659369577384], [-0.015105752039418902, 0.5291188687195312, -0.03540616322583568], [0.21194384154844403, 0.323255688863153, 0.18058973871444592], [-0.13392882348402277, -0.3155346626215995, 0.5668883910266974], [0.7187964327264829, 0.1157048361379918, 0.29696357619378044], [-1.0555555614233483, 0.4824245291330839, -0.18636083944764303], [-0.2236068849173867, -0.14777164908659482, -0.06494300953384977]]
| null |
[]
| null | null | null | -78.237746 | null | 1.446407 | 0.707988 |
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MD_7964639482890510039065165
| 2025-04-16T21:55:53 |
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PO_6457710405928315542529220
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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CO_1945826892515480838090793
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu27Zn
|
Cu27Zn
|
A27B
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[
"Cu",
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[
0.9642857142857143,
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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 | -98.017041 | null | 0.620085 | 0.171778 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:59:47 |
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PO_5419933907940870694235122
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1946149044092943136323236
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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1,
1
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] |
[
3
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2023
|
[
0.8089789253415741,
0.19102107465842588
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu25Zn3
|
Cu25Zn3
|
A25B3
|
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] |
[
"Cu",
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] |
[
0.8928571428571429,
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.00687513292371428, -0.04154698875874488, 0.48115748892934185], [0.028267234999962434, 0.006172193005485603, 0.6232896778233881], [-0.13154489556821578, 0.11579893855572103, -0.20222095349148145], [0.06491215628213527, -0.07432085539247185, -0.3984008402972639], [-0.06262593033009085, 0.008972125598576422, -0.14092788363545697], [0.16219605848398522, -0.03745379069795463, -0.07963995598805156], [-0.18486291407690408, -0.04681620993071947, -0.18901679019939951], [0.060538707851604985, 0.07627489466772348, -0.19546871935376325], [-0.19432972014463631, -0.02970808185502956, 0.03650505320773377], [0.13789500899192167, 0.016291031126117586, 0.009467834509456046], [0.010928221757275685, -0.08572575988873656, -0.011261951096654186], [-0.06950312013725278, -0.07033101572492517, 0.2535617927861322], [0.01574698545421858, -0.024899088354462917, 0.07694492445079003], [0.0853210680704147, 0.11137869602675708, 0.02729381490836998], [-0.018624051176595647, -0.10082688394039829, 0.1904118713977568], [-0.0780561557333739, -9.312539809159733E-4, 0.07763089508057573], [-0.009610787909066559, 0.06715570190264128, -0.15189981416599485], [0.07669295622845494, -0.048243172822515064, -0.18025600937506742], [-0.14732993336621558, 0.09503984236048202, -0.04543398425390989], [0.1498208192212995, 0.1761586975473819, -0.1735747377162926], [-0.049974040243698475, -0.12387786251716268, 0.047462071333276325], [0.02333997070115688, -0.03329888613373538, 0.42431397219141004], [-0.0027850201880954785, 0.12983099743547535, 0.39867492001666105], [0.00797916511423145, 0.03217119978357042, -0.48422584481234876], [-0.02608899542891878, 0.013391853906678462, -0.5033034387891475], [0.21351787160674537, 0.12434477505977545, -0.14330101291316388], [-0.10201319146882079, -0.025115061116464412, 0.12438077052010903], [0.03331688386390217, -0.2298839789787016, 0.12783684893299488]]
| null |
[]
| null | null | null | -93.522375 | null | 0.623961 | 0.263921 |
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MD_7964639482890510039065165
| 2025-04-16T22:40:35 |
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PO_7679661073549687638834971
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1951956127914966425460665
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alpha_brass_nanoparticles
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[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
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53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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{'source-publication': 'https://doi.org/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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Cu24Zn8
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Cu3Zn
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A3B
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -91.124091 | null | 0.92403 | 0.33343 |
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MD_7964639482890510039065165
| 2025-04-17T22:26:41 |
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PO_5612304417833026403358870
| null | null | null |
[
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[
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] | 2023-12-01T23:19:40 |
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CO_1970608095808496384250556
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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[
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2023
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[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu52Zn16
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Cu13Zn4
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A13B4
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[
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -201.636041 | null | 1.33742 | 0.620146 |
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MD_7964639482890510039065165
| 2025-04-16T22:43:26 |
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PO_7442220350660176676612223
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1982668697283703306563139
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu24Zn12
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Cu2Zn
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A2B
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"Cu",
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[
true,
true,
true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -98.706026 | null | 0.818822 | 0.277782 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:49:27 |
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PO_1249997760415901896092315
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_1984970702070387534397350
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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1,
1
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] |
[
3
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2023
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[
0.8089789253415741,
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu20Zn8
|
Cu5Zn2
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A5B2
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[
"Cu",
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[
true,
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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 | -81.253744 | null | 0.664198 | 0.330004 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
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MD_7964639482890510039065165
| 2025-04-16T22:49:22 |
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PO_1247656634279517893988489
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
1987227787660114669318207749529888150800097014506819322954734074632310358902566785293262984259362141595248982310268296853646198601344312303957066641380928
|
CO_1987227787660114669318207
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
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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
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu185Zn98
|
Cu185Zn98
|
A185B98
|
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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 | -699.293016 | null | 2.290374 | 0.865383 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:48:22 |
1582236788039960889568701494498812215120372050520493764652647289824028339427071928625724125596469057984137567680797921970088317483838604704950296851902914
|
PO_1582236788039960889568701
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
1997258227748988297302063139089567106465342248219358895653233075237433011624918413058334390677567357392141248070669939913312501717818124472818040184617586
|
CO_1997258227748988297302063
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu16Zn8
|
Cu2Zn
|
A2B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
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VASP
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DFT-PBE
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[]
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MD_7964639482890510039065165
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PO_1290990135145235777525931
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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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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu28
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Cu
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| null |
[]
| null | null | null | -98.2963 | null | 0.727628 | 0.265614 |
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MD_7964639482890510039065165
| 2025-04-16T22:52:40 |
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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",
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu96
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Cu
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[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7567663166842673720294401878957571402966708260902059107010086976621218831598843477376389948141156319311388272626259499578992599078885250994126284820867807
| 1 |
VASP
|
DFT-PBE
| null |
[[0.29699494366635687, 0.5170156522927949, -0.023404762529757327], [0.03586176290948646, 0.2100396816967975, -0.17551489302827267], [0.03787596602558136, -0.31327363349178866, 0.7196634090996602], [0.13756179387340506, 0.051614919014047946, 0.19607292886650554], [0.21971577565532643, -0.03828682849424611, 0.2183669743345409], [-7.790446057911097E-4, -0.05159794972560497, 0.03855987977191943], [0.045681838709349706, -0.21041403448426677, 0.005350982289018011], [-0.08958190213218707, 0.024538105309403275, 0.15451771257397012], [-0.015933133406229396, 0.12165180040596155, -0.3411706294711771], [-0.18977012376209523, 0.19297989038212696, 0.0760908035991603], [0.2758686937757153, -0.14163905108747615, -0.20740892776727451], [0.3978398253369219, -0.345271540844896, -0.29660002204441127], [0.17749412912575782, -0.10990082526963255, 0.46229895303971597], [-0.5760024415831606, 0.17898074163753477, 0.7601942974352743], [0.08494517262035972, 0.006057007532418139, -0.23036786080975732], 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| null |
[]
| null | null | null | -340.059576 | null | 0.999776 | 0.491242 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:30:26 |
10474390319212498479676162811057089290388413215695151715200912932260589373744329342746839297668673424948026963363489481338426458657829483619262305311334518
|
PO_1047439031921249847967616
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
2012603840860609127091972983657603559099510832469288241783378470552983112436081183127176105744725267080007854088119896256468895574488301695215543849591233
|
CO_2012603840860609127091972
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu26Zn10
|
Cu13Zn5
|
A13B5
|
[
29,
29,
29,
29,
29,
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29,
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29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.7222222222222222,
0.2777777777777778
] | 2 | 36 |
[
[
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0
],
[
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0
],
[
0,
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[
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3056764754904649325461849534848418430405284666387972884877297370656687794811242189249154689229595024391392873673919939144141993399156268824035175612362299
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.11684383534711873, 0.5289517469394109, -0.4057284875794575], [0.44981367051258186, 0.4800668264812343, -0.03741008192469242], [1.0122751341391105, 0.29586982842050147, 0.7028905530259346], [-0.6102408092316025, -0.5499468705102658, 0.14345579339259829], [-0.3423836764844188, -0.44952467838818944, 0.46251852534775084], [-0.12300368705191853, -0.2690059021526868, 0.00934082195656469], [-0.3414688775710839, 0.20163577015062975, -0.004811050384014272], [0.9898623036519744, -0.5884136763061798, -0.5779765354720265], [-0.11293987056351074, 0.30836076737711654, 0.17422265600229705], [-1.348950959056347, 0.2718706265743781, 0.5494707019921388], [0.31927973315887787, -0.43167658649221335, -0.20983862133979136], [-0.11703101174085337, 0.2714597641057134, 0.049845999249083305], [-0.5110126379508771, -0.14784569689070962, -0.1432650174528303], [0.6216256591142527, -0.1933706982371773, -1.4031040722447745], [0.25201758753782155, -0.20990804115614897, -0.4710175677533716], [0.37894066599920534, 0.4100767391877543, 0.5394439094057883], [-0.6360418409778525, 0.04199693201291466, 0.10280714847960723], [0.02178188148957466, 0.5315917568444483, -0.30638101705876947], [-0.7217485746946984, 0.4819447610689234, -0.365205826777634], [0.6559195626157808, 0.3639819811262922, 0.16965071831907017], [-0.06724620477433714, 0.6698858012252107, -0.14407388686861208], [-0.4145226927598136, -1.7294137188068008, 0.8859464949940928], [-0.7721427333825761, -0.8982924236676497, 0.059621852054822434], [0.2479495862992648, -0.38392757991799226, -0.18917311334141965], [0.369687775810027, 0.13807395785186577, -0.2178239571043657], [0.9935801204835716, 0.044774753108943424, -0.02480601437845751], [0.9830504198942749, 0.4401278063576767, 0.039455138292501815], [-0.5709944446090355, 0.3273067208132668, -0.46518784584191686], [-0.5512828163095036, -0.9261153718429234, 0.20690499132260437], [0.09660410222240713, -0.19676301326318651, 0.07508087382637237], [0.6483214351602233, 0.644609788978969, 0.6679836982570119], [-0.13123070662158978, 0.4065245014736916, 0.15983167096093073], [-0.20751382882310382, 0.08405917007529168, -0.11755500279913793], [-0.1358201278141216, -0.2336028242520226, 0.39776063532418804], [-0.1003208906122805, 0.2516026113022616, -0.22524879212945995], [-0.10797095437489061, 0.0130360130702379, -0.0876258059734878]]
| null |
[]
| null | null | null | -103.323639 | null | 1.986857 | 0.753471 |
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MD_7964639482890510039065165
| 2025-04-16T22:57:59 |
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PO_1174766689472702084309291
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
201575422753869153626315820482577585242220518597218104361490866458816044283508883554431728893325587983356403255982340997661431276730204431110056614746112
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CO_2015754227538691536263158
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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[
3
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2023
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[
0.8089789253415741,
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu33Zn3
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Cu11Zn
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A11B
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| 1 |
VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -120.071845 | null | 1.475198 | 0.770617 |
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MD_7964639482890510039065165
| 2025-04-16T23:03:17 |
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PO_6936681801920809619093712
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
2018296026319934193673713361734406678399070566688295359440804958719076030210015255830019027655800278611348650964209557011634814736172590988612797833174245
|
CO_2018296026319934193673713
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
[
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
|
Cu24Zn4
|
Cu6Zn
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A6B
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[
"Cu",
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[
0.8571428571428571,
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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 | -92.423863 | null | 0.59458 | 0.137148 |
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MD_7964639482890510039065165
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PO_1099401658228941375191816
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_2043279881158558906111167
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures 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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Cu26Zn10
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Cu13Zn5
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A13B5
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -103.149223 | null | 1.596063 | 0.78255 |
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MD_7964639482890510039065165
| 2025-04-16T21:58:31 |
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PO_6426340297966039371668328
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[
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[
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CO_2047576518992714014954840
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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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Cu24Zn12
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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 | -98.435408 | null | 1.666411 | 0.734453 |
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MD_7964639482890510039065165
| 2025-04-16T22:45:49 |
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PO_1035351759665785664428304
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_2048674875498508766266496
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu25Zn7
|
Cu25Zn7
|
A25B7
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[
"Cu",
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] |
[
0.78125,
0.21875
] | 2 | 32 |
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -94.068968 | null | 0.489625 | 0.267138 |
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MD_7964639482890510039065165
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PO_2084431371150686159876065
| null | null | null |
[
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[
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CO_2057115620565369194985096
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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"
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CC-BY-4.0
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu26Zn6
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Cu13Zn3
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A13B3
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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 | -104.584176 | null | 0.494347 | 0.149515 |
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MD_7964639482890510039065165
| 2025-04-16T23:57:31 |
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PO_1359266440663412554029505
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_2057760826271645632217456
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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1,
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[
3
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2023
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[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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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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[
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 | -322.999361 | null | 0.476489 | 0.230182 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:56:45 |
11074137586503835021239019333143423604345478947181808561371896891381671827292120482763060273009514580443087716910246610840434228693285638473552736403574350
|
PO_1107413758650383502123901
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
2057936873171849333699578861484122026801578513467128043999102084323404336292194423305444616050951446206064576843823370967631011957287364636380781734812940
|
CO_2057936873171849333699578
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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 |
4579212194786445311248022266404770771486497575758445823179529058888417524226938799982227840776958972314147339769308296457296151686900660709837229605722734
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.3200556924394975, -0.2947328860948221, 0.6832905106534369], [0.24437009487952094, -0.03390978051768246, -0.33458963088047433], [-0.7364275234187335, -0.16177182627291084, 0.3032288431752715], [0.3203328574840661, 0.5262536300769779, -0.14206688284458388], [-0.19160794912255555, 0.007332789490812688, 0.26668162385686117], [0.22466772255550357, 0.004250035423672291, -0.3440209557087349], [-0.2834668212312727, 0.016834048356292777, 0.011939179971787447], [0.08803101201267156, 0.0823797247402991, 0.46856164891689744], [0.7264284987589261, 0.23152485774905104, 0.636476357606165], [0.7518397510918498, 0.05624907742156575, 0.023197017301546368], [-0.5859135344755816, 0.8124375943425742, 0.02392875358804191], [0.36954173708524496, 0.043291740143199815, -0.28956856597867686], [0.2912608668352171, -0.2900899859326519, -0.18596797470914508], [-0.25737371203545867, -0.4122138410898453, 0.002958826839420492], [-0.5374744435046794, -0.41112369286259964, -0.6737234315176326], 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| null |
[]
| null | null | null | -339.929871 | null | 1.368049 | 0.649193 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:37:27 |
467227816007388059700780928610652889402816269680470238631228067258421710820695935081376966709097212676663974834733769562635376724312532250771031871420031
|
PO_4672278160073880597007809
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
2070720612757251111986731306000873991995705307382464023649621393685513030254592680751939653839485771435916805947481839348749910356325884274755264221785958
|
CO_2070720612757251111986731
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu26Zn2
|
Cu13Zn
|
A13B
|
[
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29,
29,
29,
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29,
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29,
29,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.9285714285714286,
0.07142857142857142
] | 2 | 28 |
[
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0,
0
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[
0,
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0
],
[
0,
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[
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[
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[
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[
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[
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
863887627458751583203370074481196355733925495399571623168935664039626392258857397153523146034936432771616316965122952318288722736223462597753181624736466
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -95.720625 | null | 0.588537 | 0.269415 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:02:06 |
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PO_1356359829034703923489715
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_2070928264882636144343834
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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] |
[
3
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2023
|
[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu22Zn6
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Cu11Zn3
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A11B3
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[
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[
true,
true,
true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.03989993933805252, -0.018608110329876488, 0.251476627191094], [0.039469022255773346, 0.12422290471550317, -0.14753099372322173], [0.006720866665141784, -0.02365313120605905, -0.08712701173743674], [0.04784002366677894, -0.010771898615255553, 0.20797302805278794], [0.07363591320440997, 0.012164922930165202, 0.07753987798801795], [-0.03569207002505671, 0.01762080627501251, -0.009035888985453055], [0.09820281488208012, -0.03069692857247926, -0.009326937993293165], [-0.1638960726534541, -0.1138757525321839, 0.10556388652029774], [-0.09531495052160296, -0.033249006710130265, -0.09793799113819733], [0.06111000722918513, 0.10937580576962415, 0.18148602567675215], [-0.012700226847411766, -0.07088277470975281, -0.06957099729102467], [0.036059223720459256, 0.10095389649328965, -0.1523667267086076], [-0.018444073874927736, -0.0985360300005967, -0.08065811329463003], [-0.1032930871941106, 0.08367504709144616, -0.03479681150447432], [0.1313731458003384, -0.04069492479056279, 0.06771980218815471], [0.01152420373622743, 0.020043814976324528, 0.07782218524120563], [0.011851248204401124, -0.033412014723355206, 0.02846418159007332], [-0.03515419500350061, 0.1673356959987589, -0.039212940266543], [-0.021283087253523587, -0.04527406156585641, -0.09531597896332678], [-0.06400815600690044, -0.04166217423181234, 0.06430588988594535], [0.05471772769480276, -0.08260083971091968, -0.5028308698170538], [0.08638910480059829, -0.0945261357194356, -0.3531900278974222], [-0.17897302832460615, -0.007037112495215402, -0.42943252665084547], [0.15908605071116366, 0.1592490587243886, -0.4250554786742819], [-0.006907014617152597, 0.08094916230247014, -0.21532484371549124], [0.013127030162795672, 0.1731057682902322, 0.8814033536791327], [0.06806895815339047, -0.12172173444318109, 1.0110795706351738], [-0.12361098188983226, -0.1814957958731284, -0.20612080450819414]]
| null |
[]
| null | null | null | -86.03519 | null | 1.020652 | 0.2534 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:44:30 |
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PO_8622763603897701406650305
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_2094557331842871800852371
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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[
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
|
Cu96
|
Cu
|
A
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[
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[
1
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[
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -338.626358 | null | 1.667351 | 0.698486 |
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|
MD_7964639482890510039065165
| 2025-04-17T22:06:06 |
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|
PO_9711910972078344478716176
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_2097574244306425291931080
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
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1,
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] |
[
3
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2023
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[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu18Zn10
|
Cu9Zn5
|
A9B5
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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 | -70.930274 | null | 1.998696 | 0.908879 |
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|
MD_7964639482890510039065165
| 2025-04-17T00:04:47 |
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|
PO_7996189105507256690215577
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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|
CO_2098979326794544024286445
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
[
0.8089789253415741,
0.19102107465842588
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu46Zn22
|
Cu23Zn11
|
A23B11
|
[
29,
29,
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[
true,
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true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -185.339484 | null | 1.776568 | 0.670403 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:50:00 |
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|
PO_2924878970364547809359930
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
2108156577619155716402855605702803725095756127680200087024991775907626455233654877509634498490928604900352848529879695334000630930671978013439981285930337
|
CO_2108156577619155716402855
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu13Zn15
|
Cu13Zn15
|
A15B13
|
[
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] |
[
"Cu",
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] |
[
0.4642857142857143,
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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 |
[[0.08235298525547986, 1.5701831720334412, -1.00120550164481], [0.4260736359808603, 0.5033486902249955, 0.7053716686846422], [-1.4476690232420593, -0.0946680606773223, -1.2975072755893144], [0.11752312110569962, 0.40332964725865517, -0.816589413581622], [-1.0313954084474477, 1.2538643225974313, 0.42419981516006644], [-0.6766925427742913, -0.06218781415574497, 1.8069520541322333], [0.4815755504900732, 0.3730677495353504, 0.5094396363342997], [0.2241879544913431, 0.624277496099114, 0.3925659761771902], [-0.5231595631508755, 0.024282023320172926, 0.04138295230379613], [1.620328962045017, 0.41988755901210323, -0.7295966134891434], [0.332768774808457, 0.587660856964346, 0.177364031247695], [-1.2944121802214885, 0.29415901561293245, 0.4777425481854086], [-1.4415122568624308, 0.5982203823636335, 1.3851022283110879], [1.7302878942720452, -1.1997132662924515, -0.6394233573657616], [-1.0640751726634454, -0.5300557791299281, -0.6097584700631324], [2.1888083524184587, -0.26677572627459045, 1.0158551397797162], [0.8363082409732204, -1.1683293386484628, -0.5126267772364074], [-1.3106600167952056, -0.5402214113489937, -2.245941375501645], [0.9652753473606899, -0.8433216993087881, 0.266020850049309], [-0.551034447633202, 0.7741574507195329, -0.5138547366546445], [-2.451190575648904, 1.1491072486094678, 1.9972837070755325], [0.13709590977251612, -0.28983493238514535, 0.49128763990893576], [0.7006866024117955, -0.5716968703064021, -0.30363404921445525], [-0.756028594232955, -0.8574206069005904, 0.5180086127771398], [0.2741465681091843, -0.13877072711975152, -0.13926386492632162], [0.4309757034574324, 0.5867146905784347, 0.48050751375988965], [2.1948787296932863, -1.6710301105874539, -2.038703683281386], [-0.19544403675239166, -0.9282334475731238, 0.15901765933652987]]
| null |
[]
| null | null | null | -56.658726 | null | 3.430182 | 1.489691 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:56:02 |
11887736849767510735358307643891041892551089643499884984861071784309946404421330741968886940447356358247335620644019131227253485588093115452579227116340879
|
PO_1188773684976751073535830
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
2132853328143959681762352645850446315565898625654067435675295371161262937030517547549513893194625917294073791542912947425165096967445890864687604804750614
|
CO_2132853328143959681762352
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu178Zn70
|
Cu89Zn35
|
A89B35
|
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[
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[
0.717741935483871,
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -643.052214 | null | 2.143617 | 0.779188 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:59:53 |
5370619592514168769539542485434746759244485957851715092182557997073357096541484850849269724965614096285603224061266689841766103532600491656009649023433687
|
PO_5370619592514168769539542
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
2144148491219435175932024661731783847086239039026467591058747621458016430598587234864901678393581594799144093515043756564296364910424146714302139950997272
|
CO_2144148491219435175932024
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu23Zn5
|
Cu23Zn5
|
A23B5
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.8214285714285714,
0.17857142857142858
] | 2 | 28 |
[
[
5.18842702367,
0,
0
],
[
2.59421615772,
4.49331070001,
0
],
[
0,
0,
20.7063255861
]
] |
[
[
0.024061678189999998,
0.00373069785,
4.01177021355
],
[
3.9077287235800005,
2.25616201481,
3.97671752907
],
[
5.19659222478,
4.48142009282,
3.98533253063
],
[
6.4939119744400005,
2.26375041299,
3.99802748686
],
[
1.29630902159,
0.74417103156,
6.10841182171
],
[
2.6176375317400002,
3.01439857103,
6.10489808643
],
[
3.9057496016,
0.76214188248,
6.10286075498
],
[
2.58163762043,
1.5029579318600002,
8.25046740001
],
[
6.50423092594,
3.74518142449,
8.256510601350001
],
[
3.8734486375199997,
3.74471045696,
8.24502746045
],
[
3.87160180979,
2.2680896643899997,
10.34989247919
],
[
5.18728929312,
4.4855688405,
10.353681386509999
],
[
6.46650060584,
2.2582205133400004,
10.337440944379999
],
[
5.17310205775,
2.98979184053,
12.457980185859999
],
[
1.3020505920399998,
0.7576174191299999,
12.45348747313
],
[
2.5914379784699997,
3.01156747408,
12.45940896376
],
[
2.59061246235,
1.51457865878,
14.610349423890002
],
[
6.48875779046,
3.7645493026900003,
14.571481373240001
],
[
5.16529140523,
1.48600839255,
14.607772331900001
],
[
3.8973515626100004,
3.76804187089,
14.602268891100001
],
[
3.91160759099,
2.22766054159,
16.70197972586
],
[
5.19394104801,
4.4704026276799995,
16.69484112813
],
[
1.31269234151,
2.23071918465,
16.68785069996
],
[
5.1841301064300005,
3.0021798741000003,
6.12931960498
],
[
5.20812828338,
1.47853112154,
8.231268858450001
],
[
2.6111180711000004,
4.47174144549,
10.343759317760002
],
[
3.8903505509,
0.7734821455900001,
12.49229202254
],
[
7.7619682359999995,
4.484140062600001,
16.69558197593
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4020695712286556365560041029612108122836106132019462651975730599196765885602183556989477017608918758829673621740415352859927418887584740386714116962817167
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.06506487987812204, 0.02249099205814624, 0.028432814117496912], [-0.06692275985219681, -0.07883777144347456, 0.14565665868156588], [0.042109032160810675, 0.14504782118106643, 0.127493863618102], [0.07697577770250452, -0.08042208591901412, 0.12050097411701073], [0.17267690809140065, 0.10140383974745941, -0.085179143112528], [-0.15761692170869157, -0.12571311677331348, -0.006054950648970506], [-0.15387185117141328, -0.0725010277621783, -0.05734385363656857], [0.1477947890253807, -0.08245891475303298, -0.16564082403790906], [-0.18255097708176427, 0.0385578228884718, -0.21155611901856514], [0.21864465359997137, -0.07290006315101916, -0.1445701100003536], [0.05160720570111932, -0.17341172970306762, -0.01128509103544006], [0.022560926095365773, 0.09552218152895202, -0.016974944872455655], [0.07243572171271595, -0.07770185755951908, 0.14010204493123218], [0.09655576546138775, 0.08062674582205363, 0.1653410332754165], [0.02716011748427381, 0.06687390887031552, 0.2182996114016309], [-0.06015818441379282, -0.08707816075555545, 0.22117462024056034], [-0.09690903519351877, 0.04129913430330507, -0.0814541271888641], [-0.16732798268583027, -0.28491692406185415, -0.014435208035490447], [0.2293718150002409, 0.30419095040790195, -0.14873478476094912], [0.06933291303196112, -0.14539286337940693, -0.18686477589231318], [-0.09155291069588167, 0.09434975796380105, -0.11434472195824429], [-0.04170691144679837, 0.03386092953580117, -0.125014804842842], [-0.03796286935124387, 0.014016118033035164, -0.1010747383958381], [0.13994366490576443, 0.17005798124170154, -0.2871980078052795], [-0.18597877334724514, 0.14336014831228333, -0.004073143447175828], [-0.04262222458099518, 0.024108216668847916, 0.15989594856866926], [-0.15936887218521326, -0.020682991507676576, 0.056145719028322175], [0.14244277829463886, -0.07375212711920125, 0.3787529753846088]]
| null |
[]
| null | null | null | -88.76155 | null | 0.411319 | 0.215303 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:49:16 |
11385213761754607643827843838075070937832698110445057982839413268525541020782283683501366829577476802254381151550465974168385080969087769123722574938217859
|
PO_1138521376175460764382784
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
2146235700732647441345102981628384228090148897177190936675205820223876380594636832848921296737827611518701931169998954441248326092752684443626134351989812
|
CO_2146235700732647441345102
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
{'source-publication': 'https://doi.org/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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Cu28
|
Cu
|
A
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[
"Cu"
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[
true,
true,
true
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -96.414844 | null | 2.698996 | 1.217536 |
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MD_7964639482890510039065165
| 2025-04-16T22:48:00 |
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PO_1981605149478034410633217
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[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_2148568704983200289758400
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu32
|
Cu
|
A
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"Cu"
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -115.161718 | null | 1.599843 | 0.821234 |
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MD_7964639482890510039065165
| 2025-04-16T22:44:29 |
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PO_1260939494675002303702551
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_2184710680149962478483956
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
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] |
[
3
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2023
|
[
0.8089789253415741,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu96
|
Cu
|
A
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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 | -343.573461 | null | 1.759047 | 0.706632 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:08:07 |
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|
PO_8042761602606009302894689
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
2185232395931353426386573957336270259033813560425275313282131441176661612413065329024398554702633199508804456001455978090374647725053870030549951996118416
|
CO_2185232395931353426386573
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu27Zn
|
Cu27Zn
|
A27B
|
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] |
[
"Cu",
"Zn"
] |
[
0.9642857142857143,
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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 |
[[0.009765054167639058, -0.03323615118858256, 0.6153804467463762], [9.559365822875728E-4, -0.03475978760241692, 0.6592815386109373], [-0.030146198029375446, 0.046375008431202125, -0.40518598457014426], [0.011460954570212708, 0.13329170383611835, -0.20590997395481173], [0.046339012970868544, -0.07074290663531374, -0.027597205216895886], [-0.060697087877072745, -0.08955516264736783, 0.031538193902561275], [0.07688373216822295, 0.023586796714872876, -0.09245999629628796], [-0.04466985205311413, -0.017861975859247516, 0.07592676714421155], [-0.06691093277237291, -0.13319811563925105, 0.019046226504222382], [0.03226993018905682, 0.06905111999963535, 0.12148776395101281], [0.20241892852331617, 0.039857773227376034, -0.0767140392837932], [-0.18715891022532474, 0.10346895072888324, -0.14772485498816118], [0.1529220852394686, -0.03475978760241692, -0.11112518514183627], [-0.14134697363791224, 0.036370841562775695, 0.15061271934863832], [0.15996691104761263, 0.07733470386411653, 0.013046811708337974], [-0.1630368095932053, 0.001419249578866972, -0.05413717234170826], [-0.020314809370550215, -0.08987192269830337, 0.1283459275862841], [0.04702292671720661, -0.09552578107498538, 0.08311300368938036], [-0.10810105225295343, -0.02991788396668815, -0.2131100944632521], [0.029850006812916254, 0.0511798881648735, -0.04303000172448848], [0.05091095065409545, -0.00459713450546041, 0.11089070042880608], [0.02629622643626783, -0.05140100313549408, -0.05589477924771091], [-0.1936046687293456, 0.09388490230463592, -0.04785185074660283], [0.1614437533630133, 0.09805369083212669, -0.1272280114324954], [-0.18376865208276316, -0.1399858310164409, 0.2314220135766694], [0.1660707126784644, 0.04698281748997776, 0.2266649563831555], [-0.006192761839961936, 0.008976753586333599, -0.5654758263190353], [0.031373129005888706, -0.004422813633273488, -0.293314664957679]]
| null |
[]
| null | null | null | -98.268015 | null | 0.660198 | 0.235748 |
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MD_7964639482890510039065165
| 2025-04-16T22:49:22 |
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PO_7656573466965378307859841
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_2186382433080425686728338
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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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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 | -98.306642 | null | 0.719766 | 0.280881 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:06:19 |
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PO_5464305853230689926676769
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_2189296216937884035780374
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu14Zn16
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Cu7Zn8
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A8B7
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[
"Cu",
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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 | -61.971075 | null | 1.649426 | 0.766714 |
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MD_7964639482890510039065165
| 2025-04-16T21:56:02 |
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PO_6893432283090916310341242
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
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|
CO_2213931941785707252580086
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu13Zn17
|
Cu13Zn17
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A17B13
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[
true,
true,
true
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -59.953943 | null | 3.277053 | 1.164929 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
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MD_7964639482890510039065165
| 2025-04-16T23:01:13 |
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PO_5364408333981079515004587
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
2215377920378182551395710101521936366425611695998876165887719518533600966074916494655343289022435091926919061130560235748766537868125921055815654748250259
|
CO_2215377920378182551395710
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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|
10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu52Zn16
|
Cu13Zn4
|
A13B4
|
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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 |
[[-0.3086230200166898, 0.08363185253904586, -0.19132975563626317], [-0.851354343392658, 0.8795202768828246, 0.8306646670137767], [0.4687915056421704, -0.32871260064972413, -0.48117651510123244], [0.6233097324370025, 0.04896719579608198, 0.6521616365569547], [0.7031605189784365, -0.014914976099650912, 0.24779891958672567], [0.23572604219084203, -0.1546951187713285, -0.08781812457584152], [0.3365930353584692, 0.4061486060236366, -0.3525755339674418], [0.2832760452915047, 0.05993501255972461, -0.28903274784056837], [-0.6156684104290449, -0.540180787900903, 1.0481101575637777], [0.06162679919540299, -0.30924162771356545, -0.818777423349042], [0.10436369502860374, 0.13025317276310208, -0.3529077206442346], [-0.1764919126658985, -0.11033996988570226, 0.4038479818874588], [0.20344274225937561, -0.6268665981388223, 0.375823973355179], [-1.0351332798926594, 0.011863075284225016, 0.5681795996109492], [-0.8951546479682851, 0.31908895721910985, 0.2890759423929687], [-1.250725004235481, -0.44786785877112073, 0.25386364043207243], [-0.7434656643556727, -0.3284729737280749, -0.31870277735181674], [0.7009046320572446, -1.1156602668675029, -0.7127286265559646], [0.14641307756943306, 0.6388587428593864, -0.23212701037834568], [0.029761046603806112, -0.36845570262489463, -0.21767791837958372], [0.7626795268608771, 0.07469675084252683, -0.005377207552975335], [0.2582720558812125, -0.12012096490006048, -0.14368513589700938], [-0.9821453911773163, 0.9407475264685248, 0.9242065840035197], [0.3444415883737759, -0.2625899684586567, -0.4731896366740723], [0.009789222548148749, 0.5058904839454084, 0.7546587098568311], [0.9855011965221299, -0.2387558315092059, -0.6204115836592872], [-0.09700210916952418, 0.7507537166314994, -0.17558174174032076], [-0.7985366617826065, 0.38809996799151636, -0.10913412196452725], [0.5300254400990755, -0.08471377323250097, -0.13957394010605234], [-0.4465915625918643, 0.7351167744417292, 0.11277686255028581], [-0.07524182495614967, -1.2825413916243347, 0.6213135270510745], [0.9834813369765539, 0.31694465622495216, 0.23772996088969878], [-0.13268903698596182, -0.008295925165166978, 0.7867445489773248], [0.6983067882628838, 0.08609599890931055, 0.11257785907672728], [0.10262202896932024, -0.035752233865899985, -0.375823973355179], [0.38708592445183315, -0.2556598139027182, -0.5760698045160706], [-0.4482967189699523, 0.3271339426036656, -0.8871975943511158], [0.10788507949095191, -0.32474487247923955, -0.05699212656702328], [0.5146214399597498, -0.2526840177748547, -0.30142495639169703], [0.8400862216456608, 0.17508089062082205, -0.6552366773111664], [0.31866781033320696, 0.04929321182253186, 0.17034697336609403], [0.18393885918805483, 0.3994858463158905, -0.24742096725322307], [-0.9473583498692182, -0.7440523903591101, 0.43762149387673555], [-0.44873277826085056, 0.7682613943168921, 0.72924540064046], [-0.010414000895367361, -0.10846306373973688, 0.07632271720788096], [0.4118266327808283, 0.0351048298007574, 0.06609280738107678], [0.13094891358926403, 0.33468784706509885, -0.301447582109621], [-0.13493669637336309, -0.565544731914531, -0.014255744954684443], [0.29736158314089745, -0.3191126113787577, 0.7875863285282688], [-0.2095686553872895, 0.47497758261092754, -0.2506168499099833], [-0.608958856622865, -0.6135215383305775, 0.5709697620076638], [-0.5005168759384664, 0.2018167758940215, -0.3809697815202956], [-0.08305181140681327, -0.09087105383299124, 0.5759294222207696], [0.7540143911168601, -0.8719792279429389, -0.35345690852475264], [-0.5574046156705222, 0.3548787292079292, -0.3227877478788164], [0.32961094449547795, 0.19861472258691837, -0.6365797159994087], [-0.22874497976957467, 0.17160475759432178, -0.04641974564618815], [0.7257924075527457, -0.002482144100431476, -0.09260706346279374], [0.18951095644769342, 0.5662985796980886, 0.21027982283930868], [0.5165024598726105, 0.09298604423802016, 0.012119157273455361], [-0.96089932782585, 0.23071290300809782, 0.25304088705301914], [-0.15957198942566703, -0.3367066781689509, 0.37149680480222047], [-0.414447616513975, -0.02539274038189491, 0.24600171767435608], [-0.006559915535364479, 0.12164974352251393, -0.23653696849007147], [0.21876189595648649, 0.4705095175418062, -0.43508587080666555], [-0.1670698438131523, -0.36109977319529607, 0.21967669486982136], [-0.0768317958611702, 0.017123040480685255, -0.6817766444359789], [-0.12692102157793614, -0.11633989890244859, -0.37175185834972696]]
| null |
[]
| null | null | null | -201.202466 | null | 1.644315 | 0.7542 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:50:00 |
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|
PO_5928058230470610135274601
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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|
CO_2220503987335924112594393
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu32
|
Cu
|
A
|
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[
"Cu"
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[
1
] | 1 | 32 |
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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 |
[[-0.9704545798818305, -0.7863105465698742, 0.11169082808993543], [1.0617663209934771, 0.4064278279516528, 0.38632384913448503], [-0.0037579260588260256, -0.21316871564150966, 0.1691889479850765], [-0.24948607823464689, 0.041953223239652455, -0.3790255124414202], [-0.5207668934804162, -0.002957798397696675, -0.157766045758645], [0.3258669023999235, 0.02860610654796002, 0.06976691543941176], [0.28652489269704146, -0.30470877081584363, 0.23945260077709168], [0.2363086544273842, -0.2422659031125921, -0.3452108627831908], [-0.23793462079273833, -0.04888903422507192, -0.23231264410949462], [0.019271969462600135, 0.06493683888350686, 0.04634518362121144], [-0.5898786915417567, 0.08731470235203327, 0.16476202058490774], [0.5515867208388915, 0.16122109572980703, 0.8053372326813442], [0.2098417066649628, -0.5905384369075851, -0.455438732520997], [0.18381184663516348, 0.14190696015653043, -0.04959300258502441], [-0.09911812801627692, 0.1862297131278564, 0.007602755443314558], [0.39275160990833907, -0.1626717127812504, 0.11198804774811844], [-0.2902627641422531, -0.5384015837187002, -0.018018813222129552], [0.11186772006643189, -0.008681076590736312, -0.11543281330204229], [-0.23601092054833925, 0.20589763265412597, 0.43812697298399145], [0.47587489801495764, 0.02276918554443864, 0.2384760953603278], [-0.6472204882948775, -0.1634867528473751, 0.4300814733785738], [0.3012125831757289, 0.03912089473226141, -0.069529859622072], [0.35041580634742686, 0.010827948689203561, 0.030214075183147348], [-0.21846981850692257, 0.08585071555818027, -0.28962461605262485], [0.6564826344595703, 0.448758489303946, -0.23702393564629864], [-0.9590476185021182, -0.15751407753630992, -0.4332094788815621], [0.6974166719509205, 0.5065517719738224, 0.5181957891708745], [-0.13830381457713878, 0.7002274031821113, -0.42448675040101125], [0.13896870215158624, -0.17092290073143138, -0.004299914847277399], [-0.7026005324598182, 0.1598980054521169, -0.6509614450652607], [0.03542313251427866, 0.06616994051036303, 0.20142391115552355], [-0.17207886922900126, 0.025847825844683776, -0.10704175727742228]]
| null |
[]
| null | null | null | -116.339464 | null | 1.25401 | 0.554094 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:06:05 |
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|
PO_1482028210738754203299850
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
2237060940235146517819763729044702461927051622559725206069466896356466031979082471215903686914330281824568787712476766675657716044615711351919959666720782
|
CO_2237060940235146517819763
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu21Zn7
|
Cu3Zn
|
A3B
|
[
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29,
29,
29,
29,
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29,
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29,
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29,
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30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.75,
0.25
] | 2 | 28 |
[
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0,
0
],
[
0,
3.6487812504,
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[
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[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4524000401918128577955192840895809810917543690627585557182189074373903299932686797114971897065933700856596935502593218652506927512458875155228065911110072
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.0915359414074387, 0.0, 0.2998190446399574], [0.08440369805277026, 0.0, 0.2687868440655139], [0.07482787716231347, 0.0, -0.5630733864521996], [-0.19443667808391324, 0.0, 0.03767182034340376], [0.08995111271103724, -0.0, -0.08468909063112938], [-0.10200496393503024, 0.0, -0.017787928055132716], [0.09809174317590792, 0.0, -0.005278991368350846], [-0.032884938339899174, -0.0, 0.110582682132523], [0.02828111896323396, 0.0, 0.1769058604597347], [0.1232109180592676, 0.0, -0.005477994841909367], [-0.11933677808565028, 0.0, -0.019450918322544232], [-0.09628374262543825, 0.0, -0.07809009431025987], [0.10083973946194599, -0.0, 0.10208878193552132], [0.11811190399258466, 0.0, 0.2084836493686629], [-0.11925193164343541, -0.0, 0.17025081406491718], [-0.007587843038319217, -0.0, 0.09049515838293626], [0.009612844792514194, 0.0, 0.1370270041770204], [0.004435154933959287, 0.0, 0.33284693637946705], [-0.0041379352757762765, 0.0, 0.3472878008444385], [-0.007333817932536506, -0.0, -0.45237346196316147], [0.0072278884349833905, 0.0, -0.47834675769815094], [-0.2494079166636368, 0.0, -1.0827331624169272], [0.5691437637270274, -0.0, 0.0226432014332711], [-0.2801747792733356, -0.0, 0.12106867394855751], [0.015392173059501838, -0.0, 0.24806785709750373], [-0.013578001858689273, 0.0, 0.06842582743155484], [0.28074505020919194, -0.0, -0.24561605202792483], [-0.28631971857314004, -0.0, 0.2904669098244307]]
| null |
[]
| null | null | null | -83.458536 | null | 1.111087 | 0.280878 |
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MD_7964639482890510039065165
| 2025-04-16T23:56:50 |
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PO_2483895262891394333997273
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_2238462191058136886858192
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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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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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[
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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 | -108.108001 | null | 1.617318 | 0.866441 |
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MD_7964639482890510039065165
| 2025-04-16T22:55:10 |
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PO_6423527376632547139840755
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_2242369714109059518229727
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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1,
1
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] |
[
3
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2023
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[
0.8089789253415741,
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu96
|
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
|
DFT-PBE
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| null |
[]
| null | null | null | -338.783638 | null | 1.454622 | 0.646181 |
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MD_7964639482890510039065165
| 2025-04-16T22:56:45 |
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PO_1328301236643772782480196
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_2262649273082052031814590
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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[
3
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2023
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[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu28
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Cu
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A
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[
"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 |
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| null |
[]
| null | null | null | -100.67566 | null | 0.618726 | 0.264317 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:33:37 |
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|
PO_2575189826172611774980242
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_2265514934885626393069962
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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1,
1
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] |
[
3
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2023
|
[
0.8089789253415741,
0.19102107465842588
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu12Zn16
|
Cu3Zn4
|
A4B3
|
[
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DFT-PBE
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| null |
[]
| null | null | null | -58.323669 | null | 0.918162 | 0.400564 |
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MD_7964639482890510039065165
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PO_1306787912133367173197927
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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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Cu13Zn17
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Cu13Zn17
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A17B13
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -59.527514 | null | 2.362209 | 1.076265 |
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MD_7964639482890510039065165
| 2025-04-16T22:41:25 |
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PO_1090786131068179028949367
| null | null | null |
[
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[
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CO_2271743692616113808724795
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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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Cu56Zn12
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Cu14Zn3
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A14B3
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[
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[
true,
true,
true
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.10961594691213533, 0.796862358656233, -0.34534456020728693], [-0.37156365351426857, -0.0960209757650031, 0.20367774119326773], [0.1744720531203226, 0.2359209318975053, 0.19158789450894115], [-0.03462609017832075, 0.12150267635600814, 0.1531149180626842], [0.1712576585125337, -0.15844790262153544, 0.044695048875347636], [-0.5740268050317089, 0.054418965374034026, -0.27471683904504063], [0.6287517318185782, 0.11135504186710929, 0.0525271468230733], [-0.003588747395258187, -0.33247104092941204, 0.04609990027008117], [0.0288771009421857, -0.23730470023690062, 0.9103102794313092], [-0.4169806684797354, -0.427522710369718, -0.21887965253386346], [0.44044456640861224, 1.0323852836066214, 0.29558083629610893], [0.294245918938595, 0.12776897177922295, -0.2604549234400133], [0.2531329325873007, 0.2477140731445108, -0.1078969065707758], [0.0030590999074926145, -0.3550916166447592, -0.5958215420428312], [-0.11320315164480782, -0.2057598214631345, 0.10723716120494745], [0.3610925741032293, -0.5593504274119833, -0.40124859543051217], [-0.7991413855162107, -0.21135300177811134, 0.407677898866952], [0.23406665146946393, -0.3254858647412494, -0.06054282161850025], [-0.5256617618649215, 0.1627776422788035, 0.4499725647589115], [0.0033599191117089835, 0.48799765483444635, -0.8433772351618742], [0.006840165905104514, 0.249597664161681, -0.25877702076760645], [-0.19514681709420864, 0.5376497928185903, 0.01482704433226459], [-0.05540781209148373, 0.5003507826000699, -0.13235685030916902], [0.45144683597000274, 0.10107268151239046, 0.036779132927130906], [0.03439520501132392, -0.029183062355021154, -0.0632399100392094], [0.07853900912270584, 0.05439582543524815, 0.6628877695155004], [0.7892945702315282, -0.2290499127406863, -0.36033152722760503], [-0.6843374643282824, -0.4645887785377938, -0.08651714579521347], [0.46716759616026393, -0.25859601502421475, 0.3785179764507167], [0.08635002401509326, 0.6727968055244737, -0.5171796887477437], [0.7659237462786568, -0.38362470383032826, -1.1793321224307152], [-0.10438374964221815, -0.8499026978994908, -0.32283762730242155], [-0.4663546129775869, -0.05756805393236059, 0.39358361926290675], [-0.014909833891031829, 0.6519544055496057, 0.010627916773921223], [0.33846274241236785, -0.1529287701106734, -0.5491174322600076], [-0.5202305611214457, 0.6679446174715068, -0.61351948144713], [0.14202265985045978, 0.20275471474614226, 0.3022615937340219], [-0.13266384016372829, -0.5493056370954662, 0.11102696895721179], [-0.8403505311686817, -0.3016769246140321, -0.18691671219936593], [0.524099558886444, 0.06303113636927463, -0.11180498512127907], [0.11937380198770768, -0.20731071158265002, 0.8506796856218344], [0.3454417479501876, 0.3055716334221258, 0.011846105995782041], [0.5083988533097971, -0.36525879152641055, 0.9628806208067827], [-0.38116055746006355, -0.2739686476909641, -0.4266505917879215], [0.13038378486202679, 0.26816772214777623, -1.1258742358475877], [-0.3248369180135211, 0.4101147915315355, 1.5211727816849587], [0.838319358764144, -0.14891476206261703, 0.12079099468312701], [-0.3530486171603974, 0.04123485669556653, -0.07229585363827687], [-1.0179135658899352, -0.1178301109602589, -0.10474678957072545], [0.22834285905556234, 0.0011749946694605184, 0.2310959975502195], [0.11850168340591118, 0.2760748963413405, 0.17279363622705385], [0.1704446753298566, 0.678337535311536, 0.7296675759680867], [-0.09543013599467043, 0.12668396576059643, -0.08204188163402533], [-0.23575586700083273, 0.33606698741673696, -0.4179407188289183], [-0.2883858579962877, 0.15685278950789583, 0.12682897604365456], [0.20876287129667911, -0.31856856570685865, 0.49068754416308874], [0.9926483522817937, -0.4996869234673463, -0.4549198836713315], [-0.4788985166829785, 0.3091197573692932, -0.05580993280549604], [-0.5555734751812667, -0.3820578728640936, 0.06055310603573841], [0.5838885327213866, -0.13959810848656204, -0.17763091187502544], [-0.5104084284381348, 0.2665217011688077, 0.37562959786937766], [0.2561467810589454, -0.37818990354081916, 0.22746097027738957], [-0.463941888693513, 0.35338183227891407, -0.3449059298120791], [-0.021878040790751518, -0.6366254816561185, -0.16085394203440448], [-0.004830076555904879, -0.49937890517106326, 0.13269212231113325], [-0.47089672585082315, -0.4563987828701798, 0.3921916233897209], [0.889916280048025, -0.25473678745559275, -0.3304347263162551], [-0.7219496350517047, 0.2541999408757605, 0.06435679775127427]]
| null |
[]
| null | null | null | -210.572033 | null | 1.608627 | 0.674319 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:32:29 |
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|
PO_1124122814351488531232817
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_2275069906265730616736893
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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] |
[
3
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2023
|
[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu38Zn2
|
Cu19Zn
|
A19B
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[
"Cu",
"Zn"
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[
0.95,
0.05
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.0, 0.0, -0.044430739352326755], [0.0, -0.0, -0.044430739352326755], [0.0, 0.0, 0.03979606672394704], [-0.0, -0.0, 0.05894513740055109], [-0.0, -0.0, 0.05894513740055109], [0.0, 0.0, 0.03979606672394704], [-0.0, 0.0, 0.0357527480867619], [0.0, -0.0, 0.016175845653050122], [0.0, -0.0, 0.016175845653050122], [-0.0, 0.0, 0.0357527480867619], [0.0, 0.0, -0.0057248208556253625], [-0.0, 0.0, -0.003631941947658487], [-0.0, -0.0, -0.003631941947658487], [0.0, 0.0, -0.0057248208556253625], [0.0, -0.0, 0.004968916188620127], [0.0, -0.0, -0.004251063865396108], [-0.0, -0.0, -0.004251063865396108], [-0.0, -0.0, 0.004968916188620127], [0.0, 0.0, -0.005017767170501417], [-0.0, 0.0, 0.006238013275809869], [-0.0, 0.0, 0.006238013275809869], [0.0, 0.0, -0.005017767170501417], [0.0, -0.0, -5.512447639657225E-4], [0.0, -0.0, -0.0023427902468543204], [0.0, -0.0, -0.0023427902468543204], [-0.0, -0.0, -5.512447639657225E-4], [0.0, 0.0, 0.006011756096570207], [0.0, -0.0, -0.007427920350265727], [0.0, -0.0, -0.007427920350265727], [-0.0, 0.0, 0.006011756096570207], [-0.0, -0.0, -0.008253759054490495], [-0.0, 0.0, -0.002166926712081674], [0.0, 0.0, -0.002166926712081674], [0.0, 0.0, -0.008253759054490495], [-0.0, 0.0, 0.20989261453029173], [0.0, 0.0, -0.1777831212501503], [0.0, -0.0, -0.1777831212501503], [-0.0, 0.0, 0.20989261453029173], [0.0, -0.0, -0.11620105926973333], [-0.0, -0.0, -0.11620105926973333]]
| null |
[]
| null | null | null | -142.130167 | null | 0.209893 | 0.037778 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:33:37 |
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|
PO_1155876285821455288607567
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
2276397491362351893936938531557460400320794797869399507362136542420560667285840033299466705514557850730047527278970318495200683359689553971309645824186116
|
CO_2276397491362351893936938
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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