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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cu27Zn
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Cu27Zn
|
A27B
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[
"Cu",
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[
true,
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[
1,
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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -98.392693 | null | 0.52639 | 0.144933 |
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MD_7964639482890510039065165
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PO_1080920105625234982583143
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1267745575045973791759215
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
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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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -94.805053 | null | 0.432673 | 0.216212 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:04:33 |
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PO_4028500615741680888193549
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1268131723292420494777023
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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']}
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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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[
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[
true,
true,
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[
1,
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1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.18056402767135052, 0.056726788602278574, 0.2150980723153897], [-0.27601884626739254, 0.05160309193422404, -0.24262482927420412], [0.12949983920040636, -0.014026916671135238, 0.10909915494591749], [-0.14338174558848346, 0.05834401321298026, 0.20761307344945212], [0.06390171228848542, -0.09640869829488197, -0.02949210909302806], [0.022255993124254136, 0.06738298752360476, -0.054987179426442725], [-0.04768781429165408, 2.488828971636284E-4, -0.1810808196375684], [-0.032533211270353884, -0.0853637484019531, -0.30356668628154526], [0.05800874121101603, 0.10966376945229282, -0.21008699001609307], [0.0403987335741036, 0.1066977435208056, 0.23866687130009576], [-0.0490299307412348, -0.08295410944305069, 0.366097999973045], [0.14327273076575892, 0.0916099892115535, 0.016155791039435697], [-0.11115809527699841, 0.01533303766038238, -0.09912069912058646], [-0.06812603666906229, -0.17968265311403964, -0.05480617368305099], [-0.15077469892013945, 0.11290901731179624, 0.2881858260810054], [0.08384473997587591, 0.13202672051582387, 0.23845192697981807], [0.0700420236005327, -0.1569139817904629, 0.015030161572718378], [-0.09392192620669332, -0.03376477023462432, 0.09489997428604295], [0.1336840543537544, 0.1368660530472431, 0.38089881904135225], [-0.027281987828546083, 0.0011081459574124363, 0.4156436942387738], [-0.03290602139523741, 1.9900347355852107E-4, -0.5697448879145981], [-0.01915678398953267, -0.05325682622612121, -0.4179324912951277], [-0.34347691003683595, 0.038114050284644915, -0.15607580178555236], [0.43023573963714623, -0.1591508425397641, -0.19340875058095852], [-0.08027501875250832, -0.03319089975273463, -0.3743059933708256], [0.04435977687338341, -0.08075992902528789, 0.24177379374774585], [0.007760107027058505, 0.051840147751563787, 0.14037715309235313], [0.06789977948982262, -0.05519800997982514, -0.08075684370011643]]
| null |
[]
| null | null | null | -86.415888 | null | 0.570694 | 0.277543 |
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|
MD_7964639482890510039065165
| 2025-04-17T00:10:30 |
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|
PO_5840185834132590607191546
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_1268317013218895351660244
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 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
|
Cu21Zn7
|
Cu3Zn
|
A3B
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[
"Cu",
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[
0.75,
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.03195111325467366, -0.04651179118046974, 0.26833073016100123], [0.04989073646406934, 0.13131298195949512, 0.25433569518330423], [0.07345593590274205, -0.08620912749893038, 0.16951907777842165], [-0.0060328391519084475, 0.06772391595504998, 0.15415415842460095], [-0.04424510562117785, -0.16480110137041276, 0.04519178622795107], [-0.031323763803145506, 0.15967483359804868, 0.08941992256068595], [0.023586796714872876, -0.06180986182224236, 0.11809596314586551], [0.06457071362982814, 0.10510417306975171, -0.16788694076272462], [-0.0440569007857194, -0.03023721512193322, -0.08696708904938326], [0.021325767585061977, 0.0925679826772887, -0.09184395970372179], [-0.009910064450697205, -0.1575058500025194, -0.13209305500701005], [0.04174187846540813, 0.038572735293467136, -0.2472209353379407], [0.07926508897972039, 0.03260314530757342, -0.1732060413583043], [0.07121701826999322, 0.15727393639379875, 0.22338268462159466], [-0.009903893800354304, -0.028679125910351003, 0.10513914008836148], [0.003504929394767131, -0.034670827393306784, 0.09678407952407504], [-0.08245891475303298, 0.11972090106949579, 0.014664036319039652], [-0.015828746571262004, 0.016620132477738914, -0.022136179663429498], [-0.15172497907294602, -0.09788708327286841, -0.06069091722672985], [-0.09210518390157121, 0.040030037216115325, -0.22557275127246224], [0.1160267383975464, 0.008381800049105667, -0.11352711078781005], [-0.12569769014745624, -0.003107950889373905, -0.2642719848979588], [-0.09387410366653584, 0.20125370405023188, -0.39265493638630034], [-0.060501169728685675, -0.23030564008546645, -0.5697037502456456], [0.028615876744336275, -0.09416103890748069, 0.15535177881198542], [-0.059023813192423065, -0.24501081407345876, 0.15355971910823493], [0.0912330653197747, 0.1040459065359444, 0.4482627803930664], [0.1302989384198119, 0.006011241875708298, 0.25158307090950904]]
| null |
[]
| null | null | null | -83.811036 | null | 0.617465 | 0.228402 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:58:31 |
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PO_9047295184449555185069128
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_1269254555150918601839443
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
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] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu30Zn6
|
Cu5Zn
|
A5B
|
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[
"Cu",
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[
0.8333333333333334,
0.16666666666666666
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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 |
[[-0.018559773568857105, 0.046570926579589195, -0.17092084384798373], [-0.021591105549806675, -0.03165903580510973, 0.37255352867344205], [-0.099375752668093, 0.030980778488252654, -0.6039225775013349], [0.23924074178198543, -0.04941508216680413, 0.0668420271768772], [0.08862699399162333, -0.12375702061461423, -0.5295888665873153], [-0.22157365562940118, -0.08136516697975398, -0.06488387413473032], [0.014153929224026595, 0.20072405656246634, -0.1985669000467609], [-0.030302006950533665, 0.02064699604734299, -0.1301739827503682], [0.017763759674623025, -0.10785679734354697, -0.18028274885988665], [0.08835805648084526, -0.15543611103333838, 0.03895582983558884], [0.030924728414304648, 0.22739103624017007, 0.12170887892163339], [0.12746866679586852, 0.18054962948721706, -0.05040598576770147], [0.012080076487950328, 0.06182374578551388, 0.1615959627381382], [-0.10243279569213797, -0.17647700026090316, 0.36371355783637604], [0.08386119504345697, -0.06575187894963155, 0.10202501854864468], [-0.045691094684864056, 0.07559972267603786, 0.211057839003376], [-0.10631207787437436, -0.12332610353233504, 0.18994290197169642], [0.032175827771327596, -0.12587766744912415, 0.20625964414090942], [-0.07520171572892081, 0.04137112522397223, -0.029805783818792137], [0.0417151389805889, -0.04982285931029743, -0.06525205627185666], [0.11230480779905395, 0.12014513328057017, -0.1524700851018512], [-0.15581714869201246, 0.15448788776397945, -0.15269171429333367], [0.1374898029527379, -0.10673116787682965, 0.02602574626290405], [-0.10626785488025026, -0.11971987262777198, 0.5004736813860661], [0.13984801982544948, 0.062419727764465624, 0.14742969221342578], [-0.17847166298424555, -0.049156943294126156, 0.5608704642797844], [-0.03967882436743194, -0.019357844346538828, 0.1202279228393374], [-0.02971219562192482, -0.049931874133022, -0.6240964903557222], [0.11430409851015354, 0.08072187668150665, 0.17184901250372825], [0.0544667879141915, 0.060261028586174485, -0.6385764356061987], [0.30464860697500035, 0.06491986959506389, 0.11582773492398787], [-0.1838319012487779, -0.02275375891858139, -0.7650336299666936], [-0.3142048874727046, 0.17244088071578473, 0.16785814439445773], [-0.16768485196399463, -0.057525887821684114, 0.5428598785914454], [-0.28293665952264524, 0.13851207402621166, 0.39797969341136097], [0.5402178118029604, -0.2236449372611679, -0.22938364208006481]]
| null |
[]
| null | null | null | -113.594615 | null | 0.787139 | 0.333191 |
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|
MD_7964639482890510039065165
| 2025-04-17T22:16:17 |
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|
PO_1283344122398898143399436
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
12710436243330957663963636382147623850116545945235076765418962272291169717115170280262051623364042157838446810307875424143752963217327051038484784276645722
|
CO_1271043624333095766396363
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu96
|
Cu
|
A
|
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[
"Cu"
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[
1
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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 | -343.941225 | null | 1.441924 | 0.687877 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:43:44 |
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|
PO_1077291346512447460012519
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
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CO_1271998663331733583403824
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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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Cu27Zn
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Cu27Zn
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A27B
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -90.068488 | null | 3.884154 | 1.559519 |
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MD_7964639482890510039065165
| 2025-04-16T22:43:26 |
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[
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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alpha_brass_nanoparticles
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[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu26Zn10
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Cu13Zn5
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A13B5
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -103.035216 | null | 1.429116 | 0.662683 |
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MD_7964639482890510039065165
| 2025-04-16T22:59:53 |
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PO_4499228937512804206114137
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1277729117853853992053059
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu35Zn
|
Cu35Zn
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A35B
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true,
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| 1 |
VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -123.971161 | null | 1.92547 | 0.84124 |
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MD_7964639482890510039065165
| 2025-04-16T22:05:35 |
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PO_1186064327960333282167555
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1277741269470462471406503
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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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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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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -115.518841 | null | 1.665643 | 0.761784 |
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MD_7964639482890510039065165
| 2025-04-16T21:54:22 |
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PO_7570602295399468112926819
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1277819950311353588374399
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu32
|
Cu
|
A
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[
"Cu"
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[
1
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[
true,
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true
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -116.253188 | null | 1.419839 | 0.656774 |
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MD_7964639482890510039065165
| 2025-04-17T00:05:02 |
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PO_8563867414429162485092530
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1283568549608612246577863
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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2023
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu24Zn12
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Cu2Zn
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A2B
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VASP
|
DFT-PBE
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| null |
[]
| null | null | null | -98.245796 | null | 1.827208 | 0.746641 |
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MD_7964639482890510039065165
| 2025-04-16T22:44:29 |
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PO_4967230274296518529925490
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1284240542609149018673652
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu38Zn18
|
Cu19Zn9
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A19B9
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.6097805815601945, 0.5030309017323361, 0.13799682472257951], [-0.6657324393235773, 0.3556726862187156, -0.32663103460071924], [0.2617697861839129, 0.6448946673364663, 0.16757172337437481], [-0.42901497931097593, 0.2885766339360557, -0.05376384799596282], [-0.04392320336162324, -0.49295474394324257, 0.1471890368500527], [0.7830375307838278, -0.4478735152006018, -0.31738174395757424], [-0.37509686505644063, -0.7514304312857707, 0.17746481853662904], [-0.1237981582835669, -0.19004677458580188, 0.6565443409629993], [0.07525108093166401, -0.02326386601359445, 0.4583317390900932], [-0.349999801670143, 0.00876180926605592, -0.28423660986154947], [-0.02648288860914055, 0.23691286394012648, 0.9660492497578619], [-0.20854175632605856, 0.7810747497539237, -0.38331360020887373], [-0.25770178494535617, -0.828306450141065, -0.234222974611484], [0.8489087089734221, 0.033216096574968136, -0.12800911292173414], [0.20619588075403275, 0.2779898548310871, 0.16514408668530564], [-0.6425004550034211, -0.11866777674430756, 0.5513666343099948], [-0.11592697955033619, -0.23176962687931943, 0.3465900031348289], [0.6934993374249029, -0.008706787633831729, 0.5307556337229853], [-0.11414983225158104, 0.5526218474339128, 0.6362285031507253], [0.24756289221110978, 0.1351598682274313, -0.4553785686801537], [-0.3914557733363301, -0.3582777291051432, -0.0188868180370308], [-0.16880996720985006, -0.03445691151475292, 0.03411392619986007], [-0.2550489195187711, -0.5294217448071952, 0.43210750357449257], [0.7123234205167809, -0.31745682020341287, 0.16735780749582094], [-0.5680978384939058, 0.22196960569307062, 0.010286988342476006], [0.036422777869828435, -0.06812500822733847, 0.21533101436583416], [-0.4518217029783339, -0.6179896033996989, -0.05084101661687591], [0.027470192664004533, 1.2532261745078033, -0.24843398235118247], [-0.20867391108756897, 0.5897007711235364, -0.06766478055593052], [-0.1368717094767241, -0.1856558426459667, 0.08176985879807581], [0.4712345689570969, 0.5330994524115634, -0.3327276371395043], [-0.1152980874362223, -0.3378179094515348, -0.478581756632043], [0.05607887031627409, 0.211770034897119, -0.521687863044094], [-0.2524757583257819, -0.3405396804736156, 0.011219784985977702], [0.3891865166727287, -0.1940129600937008, -0.5603886393321763], [0.021989112496923716, 0.5281356784315624, -0.223033014435497], [-0.2381685912849066, -0.6152266947086655, 0.06046003205973301], [0.1524217483408318, 0.3768935527479483, -0.08135179723734436], [-0.13640016894635418, -0.21134477424432083, 0.16518213902908685], [0.23122763809086808, -0.6425415926723738, -0.0933830227434134], [0.5147289121198886, 0.4729865194336186, -0.049187796545840656], [-0.4270815088702006, -0.2941759849013754, 0.1297230110544746], [0.10258500506726284, -0.3211036745560667, 0.3671315839054807], [0.41652095502918934, 0.8158504782030597, -0.35570096836612053], [-0.0043348818658871646, -0.09327503636241265, -0.24075563644116735], [0.12318469279531027, -0.15454290939620363, -1.1073391448801024], [-0.3567458651575183, 0.38742479599983076, -0.05007585597435633], [-0.25197285032283556, -0.21957693602261116, -0.2182749288002593], [-0.5351367954664442, -0.31329883031402217, -0.11730097769335524], [0.5069415513871489, -0.3376415316959003, 0.18740470779731694], [-0.1307298555020911, -0.16803195104578278, 0.061190739904504736], [0.12938568216906274, 0.15139793460477233, 0.2753107641405448], [0.589102732261137, 0.17584810814678928, 0.1375257984130715], [0.16277507117449397, -0.2511249001215487, 0.006398964405587173], [-0.33828996420276664, 0.292540762560507, -0.022131037454810414], [-0.04930298201890811, -0.13009273585418668, -0.26306408009333615]]
| null |
[]
| null | null | null | -155.205352 | null | 1.277908 | 0.61833 |
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MD_7964639482890510039065165
| 2025-04-17T00:16:40 |
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PO_5977586929842789732218064
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:45 |
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CO_1284808475733535059869838
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alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
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[
3
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2023
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[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
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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[
"Cu"
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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 | -115.393893 | null | 1.863227 | 0.796711 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:54:02 |
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PO_5985785237242960156017546
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_1285229079798963042350133
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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1,
1
]
] |
[
3
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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
|
Cu38Zn2
|
Cu19Zn
|
A19B
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[
"Cu",
"Zn"
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[
0.95,
0.05
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[
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.0, -0.0, -0.16810702729162139], [-0.0, -0.0, -0.16810702729162139], [0.0, -0.0, -0.079755141461119], [0.0, 0.0, -0.02234083956646901], [-0.0, 0.0, -0.02234083956646901], [0.0, 0.0, -0.079755141461119], [-0.0, -0.0, 0.014110220450764387], [-0.0, 0.0, 0.4559328987692909], [-0.0, 0.0, 0.4559328987692909], [0.0, -0.0, 0.014110220450764387], [-0.0, -0.0, 0.014884122847936415], [-0.0, -0.0, -0.002998936066649341], [0.0, -0.0, -0.002998936066649341], [0.0, -0.0, 0.014884122847936415], [-0.0, 0.0, 0.0076999431862152315], [0.0, -0.0, -0.002788105513266928], [0.0, -0.0, -0.002788105513266928], [-0.0, 0.0, 0.0076999431862152315], [0.0, 0.0, -0.006937867868867096], [-0.0, -0.0, 0.009002978850290923], [0.0, -0.0, 0.009002978850290923], [0.0, 0.0, -0.006937867868867096], [-0.0, 0.0, -0.0013739981430190395], [0.0, -0.0, -0.0020219164290235267], [0.0, -0.0, -0.0020219164290235267], [-0.0, 0.0, -0.0013739981430190395], [-0.0, 0.0, 0.00491903676501502], [0.0, -0.0, -0.007764220793953771], [0.0, -0.0, -0.007764220793953771], [-0.0, -0.0, 0.00491903676501502], [-0.0, 0.0, -0.007285995392379031], [-0.0, 0.0, -0.0014850698491912374], [-0.0, -0.0, -0.0014850698491912374], [0.0, -0.0, -0.007285995392379031], [0.0, 0.0, 0.21096579346909441], [-0.0, -0.0, -0.17675982173495272], [-0.0, -0.0, -0.17675982173495272], [0.0, 0.0, 0.21096579346909441], [0.0, 0.0, -0.23789605422809515], [0.0, 0.0, -0.23789605422809515]]
| null |
[]
| null | null | null | -141.942935 | null | 0.455933 | 0.071751 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:47:30 |
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PO_3729442826360689774937514
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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|
CO_1285229979865011070594924
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu21Zn3
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Cu7Zn
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A7B
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[
"Cu",
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[
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[
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[
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[
true,
true,
true
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.9030073147504872, -1.1949022159084373, 0.0118250229404438], [0.7419065467023667, 1.0062793188892596, -0.7686676287977996], [-0.039094155247442176, 0.6147957776263864, 0.10366898264416559], [-0.11472010318743738, -0.30201065395341065, 0.14490589622317973], [0.15487715295644405, 0.030673788633693383, 0.0575438855518509], [0.025932158066036735, -0.23178402506345286, -0.015177228739224159], [0.20176895335386402, -0.9880321916044428, -0.19695173231950686], [-0.6482736126200659, 0.4059028084516444, -0.5256489063433738], [-0.49902357855548457, 0.05784521897692918, -0.09099600950243496], [1.2030659863120938, 0.12516290045107156, 0.013613997319022856], [0.08894169715911121, 0.029294134061193355, -0.11367006418742057], [0.10476581574261605, 0.04533422540669968, -0.5573305678664074], [-0.29112356986508764, 0.178340022443597, -0.0729088049056716], [-0.5373746846574692, 0.16905113679408507, 0.59325866526708], [0.2362526043534362, -1.207417323245562, 1.0220345318772688], [-0.13114688862109875, 0.8427426866182793, 0.14470277898272596], [0.2573166335197868, -0.008179197029513788, 0.30152780056407874], [0.20368699716878205, 0.2277160238248961, -0.546440398452913], [-0.5804725635357296, 0.8336636030804261, 0.15011392511258725], [0.6394896918569479, -0.2181376318301298, -0.4230788136811062], [0.3111807545838218, 0.31086502297461005, -0.13169710494334066], [0.07425606356387142, 0.328909547239835, 0.49191653202304964], [-0.07850969853357706, -0.21019189107192238, 0.46681175532382346], [-0.4206928288818516, -0.8459215999865967, -0.05935702831093965]]
| null |
[]
| null | null | null | -77.618832 | null | 1.599446 | 0.739011 |
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|
MD_7964639482890510039065165
| 2025-04-17T22:48:22 |
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PO_8040175786568334679799453
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1287032599899262609837054
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 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
|
[
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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
|
Cu11Zn17
|
Cu11Zn17
|
A17B11
|
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] |
[
"Cu",
"Zn"
] |
[
0.39285714285714285,
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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 |
[[-1.655189022715506, 0.9216586196327639, 1.1676171427547197], [2.0441755074729526, -0.8271936761958955, 0.14485395991612698], [1.7908867659644934, -7.091105685715776E-4, -0.18851388219645318], [0.47606670239644944, -0.17741082534612865, 0.07468595220442677], [-0.6591514407328746, -0.6931584089934577, -0.1539541265093186], [0.5427004701242537, 0.7536384956668051, 0.2610509054189651], [-0.42047891300329776, 0.23367790049786122, -0.1354987397754289], [0.32061362207466804, -1.2596760467787191, 0.5711014025483123], [0.08140270510267328, 0.7477146713376212, -0.45020653525107984], [-0.2934025967250653, 0.9026473601471513, 0.21964892694327834], [-1.5401418750598947, 0.3387337368065935, -0.4356875092150983], [-0.4128005670932827, 2.2476784135731713, 0.8466692771198113], [0.4030915629995916, 0.6839785381666703, -0.5730035055165112], [-0.5424927248960427, 0.2744720699147723, -0.2201230385779578], [1.2459484066492146, -0.7008825205601825, -1.5597907684142738], [-0.7654995140675824, 0.4769017970761885, -0.29074767441503263], [-1.0412514797076446, 0.22701976877787222, -0.8935862743394648], [1.642034738847029, -1.7859949829051596, 1.0602714809479097], [-1.2009803064961937, -0.08813077085988177, 0.15280689976640113], [-1.0338014478603168, 1.8464796975662638, -0.3237215729640419], [-0.4416005349061821, 0.07415270517062783, 0.0014948400455674956], [1.475098078237111, -2.9583491282397785, 0.06564903477724988], [0.43105695035361385, 0.2508436213100848, 0.8419996374728219], [0.4493097340679117, -0.30544102132320106, 0.2737398194074148], [-0.30296967586086965, -0.06775476920676447, -0.893181582521143], [-1.1843293207667402, -1.3738829575459721, 1.341665992105692], [0.46445662377628333, 0.15982807141489738, -0.34331287358188717], [0.1272439522792146, 0.09916183678953913, -0.5619256454884203]]
| null |
[]
| null | null | null | -51.903852 | null | 3.306366 | 1.36913 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:45:26 |
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PO_1208703894644054370116946
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1287987434866567110193517
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
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] |
[
3
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2023
|
[
0.8089789253415741,
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu27Zn
|
Cu27Zn
|
A27B
|
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30
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[
"Cu",
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[
0.9642857142857143,
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[
true,
true,
true
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.15559911904656332, 0.01957073178336887, 0.42016472405667177], [0.13798705452620327, -0.10185583988507685, 0.42890596448825136], [0.12868068536738642, 0.0982768626861949, -0.2047817733837849], [-0.0634990773536112, 0.06412282725910598, -0.3064026143349696], [0.00804704226800335, 0.06966869925478725, 0.11631367363849125], [-0.10438272120049434, -0.16886601728379808, -0.1411459132809061], [-0.19670284942234323, 0.016070944597220825, -0.1348148260290908], [0.2557420892406235, 0.08217815016243103, -0.07539814809816979], [0.050857985905318884, -0.011308745195087844, 0.006594882553974245], [-0.08607388741224849, 0.017396091758358573, -0.14536509545286386], [0.14059312585435466, -0.1152980874362223, 0.1257871645774283], [-0.06603778574885258, -0.08919315116058438, 0.09359076797162436], [-0.16025384628855746, -0.00892378883755704, -0.10807585543071992], [0.09468811529093672, 0.16542382283418375, -0.024255798056215604], [-0.02170577680201223, -0.14995194554108612, -0.08664004458120955], [-0.019086849952313138, 0.043976168110399796, -0.13547714249922874], [-0.009210209857639977, -0.033900010321306205, 0.11047212464721269], [0.029197974760016496, 0.09293205104751981, -0.011355025072659591], [-0.22426508762062933, -0.1194859021356037, -6.762004334094449E-4], [-0.046459854873417, -0.05463390969431171, 0.0038021490529501416], [0.1589847492013677, 0.006517235203826088, 0.2230078176132635], [0.1057901436995374, -0.05479691770753664, 0.005179232521140631], [-0.12720281461026192, -0.007009858789534262, 0.016196928708388365], [0.006945066960933812, 0.0638148089628229, 0.4568158159891875], [-0.020728242943524506, 0.05211782701699427, 0.40674870176948363], [-0.04453718307074178, -0.06445912770279404, -0.5366547754507975], [0.0527801434871322, 0.035620079104389545, -0.4223496484989202], [0.1754490727579484, 0.1519959734671717, -0.08018811542684583]]
| null |
[]
| null | null | null | -98.271538 | null | 0.542344 | 0.243904 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:06:19 |
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PO_8659445951034023673233242
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12882986049681516696830942239245325813782483004464041411466385755211020965718673529164622428337199941424465058562923081956870658877862657914141786912080850
|
CO_1288298604968151669683094
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 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
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu188Zn72
|
Cu47Zn18
|
A47B18
|
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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 | -681.805587 | null | 1.98865 | 0.664228 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:57:59 |
12885931341805728977237616715959701588820581967136370386144773203554544987149331826003598083198225317876823144429505529853939595508488136429991708708434618
|
PO_1288593134180572897723761
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
12884281783496575451707502996158656448291436333015315875851636669280858690373849051594310393696107779123037333229709810079381080726584048068726053136268883
|
CO_1288428178349657545170750
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu28
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 28 |
[
[
3.6384622989,
0,
0
],
[
0,
3.6384622989,
0
],
[
0,
0,
31.64662084419
]
] |
[
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],
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[
1.84538836856,
1.8487116001200001,
3.9860204607300003
],
[
3.6312813670099997,
0.02072257132,
7.6705317421700006
],
[
1.86002011261,
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9.49916107514
],
[
0.02975033094,
1.8345508236,
9.46490215616
],
[
1.7798921312700002,
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7.62403825095
],
[
3.59758866742,
0.03570886396,
11.23933847256
],
[
1.85607245219,
0.03143840557,
13.09661744831
],
[
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[
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[
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],
[
3.62437031539,
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16.70301162101
],
[
1.8508812258200003,
1.83240236498,
14.90891108729
],
[
0.03231154762,
3.63024947186,
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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 | -101.77624 | null | 0.615545 | 0.371567 |
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MD_7964639482890510039065165
| 2025-04-16T23:49:36 |
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PO_1133154281071745608793581
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[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1289800714214880050895436
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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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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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Cu38Zn2
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Cu19Zn
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A19B
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -141.954427 | null | 0.439707 | 0.070184 |
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MD_7964639482890510039065165
| 2025-04-16T22:49:16 |
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PO_5970864762497024753567308
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1290446564989303389282959
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu19Zn9
|
Cu19Zn9
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A19B9
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[
"Cu",
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -80.230878 | null | 0.832962 | 0.259789 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:46:02 |
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|
PO_5836759641960860209616940
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
12905659601099907431524743559856340976944207781788102302746046994483116589439414205748061639085385561801634080972434476680067088408816400184469986667466018
|
CO_1290565960109990743152474
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu96
|
Cu
|
A
|
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[
"Cu"
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[
1
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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 | -339.575587 | null | 1.659561 | 0.527078 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:59:02 |
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|
PO_1562439209430064390368676
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1292739776343046554618075
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu14Zn14
|
CuZn
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AB
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[
"Cu",
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[
true,
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[
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -61.659148 | null | 1.774184 | 0.899765 |
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MD_7964639482890510039065165
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PO_1005515470654399374138394
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1292900183822389581533224
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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[
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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
|
Cu43Zn13
|
Cu43Zn13
|
A43B13
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[
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true,
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[
1,
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| 1 |
VASP
|
DFT-PBE
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| null |
[]
| null | null | null | -166.623765 | null | 1.625558 | 0.796248 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:41:25 |
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|
PO_2419448225480288538067343
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:45 |
12957361839784863327078912144708847675598843698425608296731680660022859628885885446122416825666924925282753794539603639061986070971217343224150811813062618
|
CO_1295736183978486332707891
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.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 |
2002469363058027697634193277689355519353649457578767326674118578137351470842204527115002254638672009301591221534827214185029345376501720973138434429434187
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -290.399473 | null | 1.132244 | 0.344113 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:02:23 |
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|
PO_1266698930233632357976316
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1297150909467175860605395
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
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] |
[
3
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2023
|
[
0.8089789253415741,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu24Zn8
|
Cu3Zn
|
A3B
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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 |
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| null |
[]
| null | null | null | -97.174491 | null | 2.441084 | 0.96925 |
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MD_7964639482890510039065165
| 2025-04-16T23:03:17 |
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PO_1152709942559380789327609
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1297377127341934383148961
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 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
|
Cu46Zn10
|
Cu23Zn5
|
A23B5
|
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[
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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 |
[[0.1807866853045568, 0.4371345267205084, -0.539036646483157], [-0.19320666178222853, 0.076227072127566, -0.10711991884843235], [-0.3811965529203971, -0.09399597401080811, 0.6233488132225075], [0.7962442651802192, 0.3202726936432228, 0.04414483255310573], [-0.03888692424009312, -0.11111798604976955, 0.06498774674883578], [0.05860472318996777, 0.008381800049105667, 0.4962128473242937], [-0.14772999719678026, -0.12799574317932455, -0.19846662697868878], [-0.2934859005046944, -0.41849453469719355, -0.035491009668050556], [0.3361065824231039, 0.09081706064249086, -0.4222766291365293], [-0.0622577481929645, -0.11975278276293412, 0.03447285236147208], [0.0685718661563368, -0.2729998555871288, -0.17095478242486967], [-0.1902159532493697, 0.119097151164001, 0.19607498574995316], [0.26844385875062104, 0.23208278738422158, -0.06674586787570035], [0.06260998948337171, -0.07985592875005304, -0.07771214197675724], [-0.551095639915769, 0.024776189568466826, 0.41685262748512025], [-0.21567965611020798, -0.6019577395879832, -0.2738786590401301], [0.35769768797291057, 0.08190818420992917, 0.35855283726626413], [0.2710437594284295, 0.27558381541821814, -0.38722887785144366], [0.007161039722935308, 0.03108722220666768, -0.025858110261921943], [0.7962195825788476, -0.3262345703161879, 0.1769238581899015], [0.08762374909004017, 0.28004673827872045, 0.6286817977813587], [-0.4077935985608813, 0.36456356492111053, -0.4542066593358646], [0.13666910645713223, 0.2464429191738734, 0.3347788641576566], [0.19810667237535295, 0.18224193034375738, 0.1347340933537712], [0.35045385869120804, -0.09559417244961918, 0.41719458435828927], [-0.4225219124876595, -0.5788255141150372, 0.3346677924514844], [-0.1714078110042109, 0.16052586912450698, 0.013114174641247965], [-0.06515589697067982, 0.1948280001598255, 0.15126783672670951], [-0.2101147579426361, -0.16074184188650845, 0.4880567902335658], [-0.478301506262303, 0.04062396231161944, -0.010056103175479168], [-0.11564672918059615, 0.09762791595846661, 0.1282466829599358], [-0.06970006672736366, 0.10220088208341734, -0.1386077191065266], [0.1816629176532486, 0.08697274547886424, -0.3892369103171957], [0.5334028427200893, 0.08843570383099342, -0.1444898915458959], [-0.17986777262432666, -0.1585630880946029, 0.34176558300840504], [0.3536908790169209, 0.13773405786214435, 0.34991598366965193], [0.19954391968438673, 0.2497329042483629, -0.2364829752995711], [-0.3146430036470505, -0.07476617065888447, 0.017621834716736326], [0.6013226768235265, -0.15497691180365425, -0.4335987440740267], [0.4673095211181507, 0.30197157316790557, 0.039640772023650725], [-0.39404590381776233, 0.08422577763454997, -0.1127578363783952], [0.6155578529437346, -0.12736582262348684, -0.1502460798740977], [-0.20509287700523945, 0.10047515687085298, 0.19971772633571172], [-0.2457816311454593, 0.16731975515203973, 0.2616489442813644], [-0.27995674962788647, 0.21704079873167934, 0.013130115487967125], [-0.06877189807161914, -0.4417229194713163, 0.5935635982381917], [0.33202675410472327, -0.27851487433109556, -0.30166458331334634], [-0.21205285637116858, -0.20102384732495887, -0.41795871655908506], [-0.2369138923818503, 0.270165984417152, -0.846681618420497], [-0.2183860005064315, -0.20876389973840292, -0.3381269561895417], [-0.4144064788450224, -0.007068994188653719, 0.1797541298138449], [0.07375109867747744, 0.5036896186564407, -0.5001337813963447], [-0.10506200695907525, 0.04557179544490132, -1.0147655057733327], [-0.19492313101927852, -0.438202563450692, 0.08091470950472228], [-0.33247104092941204, -0.17313302199591332, -0.3166458939041834], [0.08216169509484997, -0.3681389425739591, 0.9904444016676547]]
| null |
[]
| null | null | null | -175.479964 | null | 1.059838 | 0.500066 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:01:02 |
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PO_3130453340115622263433691
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:45 |
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|
CO_1298105989262090024642765
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
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 |
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| null |
[]
| null | null | null | -98.321837 | null | 0.605122 | 0.283271 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:55:53 |
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PO_8572164727653085312210074
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:39 |
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|
CO_1299000717452744038946075
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 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
|
Cu25Zn3
|
Cu25Zn3
|
A25B3
|
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30
] |
[
"Cu",
"Zn"
] |
[
0.8928571428571429,
0.10714285714285714
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.009785108781253481, 4.6896942606039076E-4, 0.25131259073614526], [-0.004487091241012028, -0.008707816075555545, 0.25131259073614526], [0.00888676493549964, 0.005130895760121249, 0.22957081847379943], [-0.04302691639931703, 0.0878361223060083, -0.04196093655258108], [0.05455471968157782, -0.0811810759111908, -0.04196093655258108], [0.0410481945226938, 0.02369889686276889, -0.0025752180764368826], [-0.05352473529517545, -0.0309031311381045, -0.07189990357460747], [0.007997162844398243, -0.004778140248852139, -0.04059773704766212], [-1.398680744390639E-4, 0.009314082471745458, -0.04059773704766212], [-0.056254219630184836, -0.026270001172310504, 0.17789265029373677], [-0.05087804051893331, -0.035583055202332146, 0.17789265029373677], [0.0571361084083576, 0.032986754070557026, 0.1436547968661568], [0.05270198191612214, 0.030427991061701205, 0.1468799901120458], [-0.0030349315269829233, -0.00583280723662611, 0.014987995462041895], [-0.006570199952602646, 2.87963682668661E-4, 0.014987995462041895], [0.0039101354339508895, 0.0022569153629156307, 0.025973809955851312], [0.006209216907543002, 0.0035851478492248292, 0.02442600516150726], [-0.0030688701038688727, -0.0022779984182538715, 0.029659745094010172], [-0.0035069862782147643, -0.0015190084260771866, 0.029659745094010172], [0.0038499715931076157, 0.002222976786029681, 0.04365375162998328], [0.004128165079400018, 0.0023828994740831694, 0.04130684761623369], [0.002242002957920289, 0.005077931011344692, -0.2757745913579861], [0.005519132510862033, -5.970104206755632E-4, -0.2757745913579861], [-0.0025690474260939827, -0.001483012965743604, -0.2715960326341191], [-0.0057289346225206286, -0.0033079828046562432, -0.2719539303540072], [0.007296794030479106, 0.004213011521614892, -0.23252964531321993], [-0.011598765761204138, -0.006697212505494001, -0.03203595969688853], [-0.0013040641057995076, -7.528193418337852E-4, -0.003917848746879515]]
| null |
[]
| null | null | null | -93.422732 | null | 0.27583 | 0.123639 |
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MD_7964639482890510039065165
| 2025-04-16T23:00:21 |
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[
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[
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alpha_brass_nanoparticles
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[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
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53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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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 | -103.418505 | null | 2.134539 | 0.751932 |
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MD_7964639482890510039065165
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PO_3416547466918568427347169
| null | null | null |
[
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[
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CO_1300825834345328201733352
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alpha_brass_nanoparticles
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[
"Jan Weinreich",
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] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu26Zn10
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Cu13Zn5
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A13B5
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -102.276023 | null | 1.458867 | 0.689587 |
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MD_7964639482890510039065165
| 2025-04-16T22:46:05 |
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PO_5299079617518879012536178
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_1301718265818281339141640
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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3
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu23Zn9
|
Cu23Zn9
|
A23B9
|
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[
"Cu",
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[
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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 | -95.86258 | null | 1.480164 | 0.758757 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:49:16 |
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|
PO_1597309771140322908350488
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1301777619409592069122462
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu96
|
Cu
|
A
|
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[
"Cu"
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[
1
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.053012057095852855, 0.22292965604225345, -0.34444775902411884], [-0.044942903330787445, 0.04662800509526102, 0.5471978457825039], [0.1046398316314485, -0.054071866292245904, 0.3442667532807271], [0.7864247036012179, -0.22196497770531343, 0.4886769405930272], [-0.5492994664451232, -1.2056442897137023, -0.27222081098133766], [-0.07946614933672654, -0.3706668523311004, -0.02436789820411162], [0.7384766935534381, -0.1573330717929182, 0.12514181739573335], [-0.4035389351494519, -0.18445205160823933, 0.0018270267223602723], [-0.14384094481816762, 0.1667489699953215, -0.52194548769591], [-0.33269884077123746, -0.1426736634616357, 0.3294299387520862], [0.2911040294723351, 0.48062167079123336, 0.5750264503872585], [-0.20510007609730616, 0.08001585143810654, -0.4659586629139175], [-0.27982562330809985, 0.5777816457653634, 0.14791408826534344], [-0.1982758510389208, -0.707812675116121, 0.6633443976408749], [-0.37144898226206297, -0.240769006183577, -0.2955957487011043], [0.15889990275915286, 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| null |
[]
| null | null | null | -339.555535 | null | 1.474945 | 0.643883 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:59:53 |
11076582204233740529738204604991319650526601684304253022037608140831538230064300478397119801732844239177636725931012693783602707700798918751304986205256769
|
PO_1107658220423374052973820
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
13020533429602516711525297368975748082712663112493864483900434731426185979327908615906319309863389210312949733243189357749256352958502214867403202050318182
|
CO_1302053342960251671152529
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.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
|
Cu120Zn77
|
Cu120Zn77
|
A120B77
|
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[
"Cu",
"Zn"
] |
[
0.6091370558375635,
0.39086294416243655
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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 | -446.517165 | null | 2.154111 | 0.752822 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:57:30 |
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|
PO_1055872938523078693512912
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
13031669156621230908119681509044711328076037141988351467920560768206760702596088729115499135095775201281348111703943402053990488261018263913934732578850708
|
CO_1303166915662123090811968
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.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
|
Cu83Zn13
|
Cu83Zn13
|
A83B13
|
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[
"Cu",
"Zn"
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[
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[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7434904118299644900466391605486013123782390360264284134030696785952504929092920404394456192090569516797785055035576553789379478196526668104002338682264758
| 1 |
VASP
|
DFT-PBE
| null |
[[0.06878475359316684, 4.807965058842822E-4, 0.2064267659210296], [-0.007432034117160995, -0.0022430313996441055, -0.22309677782237364], [0.08560388954446428, 0.08004001981861622, -0.2054749431056373], [-0.061817060914309066, -0.04470790439689534, 0.2968509618250225], [0.005783956254744819, -3.0493297111163566E-4, 0.2803907520353371], [-0.12152890161996548, 2.802503697400361E-4, -0.09890112681255162], [0.08466389380889587, -0.07977211074956199, -0.20321082865065496], [-0.05988821846129095, 0.04502877821472614, 0.29722171506645845], [-0.07041791905058768, -0.0011971061665225764, 0.1988327522323675], [-0.09376303196036365, -0.02971322406364864, -0.08616387606308246], [0.06893799141001553, 0.019081193522832145, 0.19188562838798606], [0.1200721139181792, 0.0011899070744558597, -0.10218391279497435], [-0.09525375823903587, 0.030701042339374526, -0.08826909627173513], [0.06786018448345568, -0.0201841972716255, 0.19504911513044607], [0.006680757437912935, 0.005660029027024913, 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[-0.00796116738406466, 0.08829480731483054, 0.09121918135650317], [0.0023458755720257704, 0.06945786870140484, 0.09114873309842174], [-0.014273228463989325, -0.0032961557248323515, 0.00317685648486962], [0.143462992484665, -0.0822187736105218, 0.10318407237138602], [0.1378410158014213, 0.04975189683135409, 0.058078161027373655], [-0.013101833340562167, 0.1595447357199859, 0.02119412704441345], [0.005236825257674363, 0.08762786285693544, 0.08646469526729882], [0.0014557592600624627, -0.07355415208736656, 0.11229503760267771], [0.002453861953026518, -0.061227763806562134, 0.09524090271748817], [-0.08161096455174616, -0.006603110087764778, -0.09614695987617064], [-0.07981479108110039, 0.15813371367490944, -0.06110589346228986], [-0.07730385061240204, 0.07809369385629322, -0.016232924168721945], [-0.016302858205941476, 0.006389194209210916, 0.02350297871438182], [0.010805837192141503, 0.0027911908384383784, -0.029894229807040366], [-0.0812438108563436, -0.1555538676107154, 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[-0.19162903217789382, 0.37259466634239474, 0.17452501786909916], [-0.19654189829256594, 0.002726913230699838, -0.21459670697502906], [0.397530778598915, -0.19641899950656982, -0.17126074383770512], [0.01089582584297546, 0.011822966056996165, 0.016004095885172744], [-0.19584975701243731, -0.3928158875160776, 0.2161799930088448], [2.571104309541616E-4, 0.1926919266994583, 0.26196878965747145], [0.2030519344043253, -0.0022178345774105978, -0.2209457919570111], [-0.2053016506751742, 0.0011590538227413604, 0.3935867045880782]]
| null |
[]
| null | null | null | -316.874543 | null | 0.611116 | 0.189273 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:49:27 |
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|
PO_8987179309827436968734923
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
13035223149489055865541886700359521655876109704861708467752847602722119338984986680748646825274477774580160132978714545360266857184190064756102615141253626
|
CO_1303522314948905586554188
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.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"
] |
[
0.65625,
0.34375
] | 2 | 32 |
[
[
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0,
0
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[
0,
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[
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[
2.26132149056,
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],
[
2.14533118393,
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2.9832723798900003
],
[
0.27426185556,
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]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.1882048354584463, -0.6793685481396622, 0.738096684336488], [-0.39468970833687156, 0.633655341957736, -0.12559895974196986], [0.5407577437079641, 0.0951750824471639, -0.08503876081722703], [0.8265272459588623, -0.08045396761245244, -0.41374467659574643], [-0.10329668674014394, -8.530924099059081E-4, 0.7082456490818478], [0.08071107804340659, 0.14901400668896533, -0.1995979128748871], [-0.1849498174025666, -1.4543379536001482, 0.5793937281674459], [0.9472822451816556, 0.47073474627932205, -0.48391782651606563], [0.3989577414907106, 0.40556290846192306, -0.45825666284425465], [-0.60136947092196, -0.24553583357346714, -0.07583472160992996], [0.9322906501735804, -0.146805942307931, 0.38934695358164406], [0.2149967708055937, 0.2292160060790827, -0.18382213105240164], [0.16325689612210206, -0.2341900644763219, -0.736906777262032], [-0.1476590347178369, -0.24640692371353987, 0.3396027700632186], [-0.16690580735820354, 0.5805378695851919, 0.5274327385133337], [1.0035971428735457, 0.562650696903711, 0.40947767188363104], [-0.6419898336875461, 0.14016272299293736, -0.43638787802901746], [0.9628245707328348, -0.19016607382576461, 0.6762636825754597], [-0.6486057992968587, 0.6580695200394194, 0.15144884247010126], [0.4380817215481435, -0.5508457285768815, -0.7929563369891773], [-0.2749986320773664, -0.09067205035943272, 0.2883488340942303], [0.5631854866000956, -0.26423804632107284, 0.12524877533501028], [-0.2591626864140377, 0.5618454270339626, 0.431336686502492], [-0.45472447974380636, -0.009753227087815165, -0.622790369366475], [-0.5386324688856969, -0.11658415381185504, -1.1025034118947163], [-0.011077860028091005, 0.07071976669652787, 0.17608773506843856], [-0.0642529251371688, -0.42082086987646683, -0.5063316854449257], [-0.9438914728182322, -0.20177769510851645, 0.33518869818459757], [-0.12770109462545107, 1.248257258319183, 0.11187080539160335], [-0.7935374065631338, 0.29147478271377103, -0.24821081049711424], [-0.18250675408764014, -0.13384192015836027, 0.2485476251616642], [-0.3443156042626084, -1.0304255879018887, 0.23596104112473418]]
| null |
[]
| null | null | null | -90.376515 | null | 1.576389 | 0.820205 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:54:05 |
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|
PO_6215881375590313928037047
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
13042458770191757308488218097232154574813597087293510724581398424639476832172066760073672204296572337075702965595906829108540706124197732812445515074861102
|
CO_1304245877019175730848821
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu52Zn16
|
Cu13Zn4
|
A13B4
|
[
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30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.7647058823529411,
0.23529411764705882
] | 2 | 68 |
[
[
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0,
0
],
[
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5.15588263817,
0
],
[
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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[
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| 1 |
VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -197.512296 | null | 1.752437 | 0.872668 |
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MD_7964639482890510039065165
| 2025-04-16T22:07:53 |
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PO_5795937340024947907273503
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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|
CO_1305210064894600291085740
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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']}
|
10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu22Zn2
|
Cu11Zn
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A11B
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[
"Cu",
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[
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.06424006961562109, -0.4548895446404789, -0.20586677940241147], [-0.42783381399117254, 0.19253868888260964, 0.31582674007116346], [0.5470934589475365, 0.9811082076988471, 0.009072912887510455], [0.5382498885644372, 0.4015756398986859, -0.1395456579586474], [-0.14303001851893818, 0.044126834822938936, -0.635528648557668], [0.28167887529441743, -0.40946893012897867, -0.4642555634192771], [-0.04728209403160841, -0.2020337770977468, -0.5252735251141807], [0.023080803386755083, 0.423018649840263, 0.24574666412684956], [-0.006538832480026237, -0.8691854660001911, -0.6806756975706332], [-0.12430775115771805, 0.12906583679295577, 0.8377645144541449], [-0.06506796520329348, -0.11553668591614777, 0.9316242199365472], [0.7321774879950612, 0.5252077048438564, 0.1694856534223976], [-0.5548016296675423, 0.12529094144568675, -0.621422541873799], [-0.14363782757771382, 0.334383942535711, 0.0362659405069464], [-0.17155076440382142, 0.0021900666508675483, -0.17511071543081275], [-0.015014734946861128, 0.20327304937494586, 0.17703390145434986], [-0.8616896684961535, -0.9801743826136217, 0.5460516474813103], [0.3039898900508958, 0.8704525062039332, -0.9809971359926749], [0.5144316924617056, -0.2769259318677988, 0.06705902838060251], [-0.36430491182757063, -1.3653941995575893, 0.7812105040614674], [-0.4120647170398919, -0.2289316419424474, 0.5472888628750616], [-0.3180060080839309, 0.9834993347067208, -0.2699839502320365], [-0.39964062679532486, -0.46209172203236687, -0.03391697960974918], [1.0498281694634135, 0.14889882121589787, 0.06814609128267671]]
| null |
[]
| null | null | null | -80.254235 | null | 1.614716 | 0.80152 |
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|
MD_7964639482890510039065165
| 2025-04-17T00:11:54 |
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|
PO_3161443245104703475439085
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
13060255369070977224372729230696044036988685132677324894550606618973276470412027754033513031638049284051412441616163847089720382730728958636048125010519220
|
CO_1306025536907097722437272
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 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
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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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Cu172Zn27
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Cu172Zn27
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A172B27
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1
] | 3 |
5794473116613170601065214541483267758110940518114389770980723712749596467352102180765310137344512150592181108105840884883153448766504171395636030176285255
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.0554489497604364, 0.1535710319671969, 0.7055932978761248], [0.03529817684483493, -0.36964560969935045, -0.08345084679565413], [-0.14853269596221916, -0.18010277155821874, 0.8378915270070362], [-0.18422373754555205, -0.1500619888055345, -0.13723372096350756], [-0.45698859419878873, 0.20201166560068473, 0.1768950618216346], [-0.2051730954596971, 0.158124971920257, 0.5135528890087042], [0.23089390875148955, -0.1474867707290976, 0.32331996647089156], [0.5162438067790706, 0.33323003092158876, 0.7008614375048443], [0.34171261825962845, -0.5368326958690178, -0.4952198868399487], [0.28855503665985555, 0.23726870477656703, 0.30752875802254886], [0.4352175113473141, 0.05500517715660951, 0.19495295582926922], [0.16660395971226333, -0.17158984518932643, 0.19135906622539195], [-0.06231071294174106, 0.47671050691555866, 0.23930861893575736], [-0.1695669003185791, -0.10971776264279318, 0.6732884006684582], [0.6788306731181061, 0.951975538988293, 0.4547054535719158], [-0.05679672263949811, 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| null |
[]
| null | null | null | -575.65328 | null | 2.475207 | 0.767719 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:48:22 |
4327828734890431550986720478720157993369694444630331290186092632193705234852065899926846258456509034847400865768979222239662215958388607739669207428713965
|
PO_4327828734890431550986720
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
13066227103971599942886628867825193842540281786889369580212892160757068931134335313134215246225264708533939757263520285387983112415512913901686390016553050
|
CO_1306622710397159994288662
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu15Zn13
|
Cu15Zn13
|
A15B13
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.5357142857142857,
0.4642857142857143
] | 2 | 28 |
[
[
7.738657989150001,
0,
0
],
[
0,
7.738657989150001,
0
],
[
0,
0,
7.738657989150001
]
] |
[
[
6.270641614600001,
5.57804946523,
0.77504850951
],
[
3.62365063467,
2.69410890001,
5.55181816134
],
[
0.09814116642000001,
3.52862102901,
4.368652474119999
],
[
7.017649034880001,
1.7702399427900002,
0.20999860068
],
[
6.5324783942,
0.43539096029,
5.90043996894
],
[
2.65469050528,
5.34296258298,
0.86527847978
],
[
0.9268217648800001,
2.9479498151400003,
6.4902500696
],
[
1.41796152212,
5.50874844531,
3.2512105703
],
[
4.00756854817,
4.09056996062,
7.331239325079999
],
[
5.16775737005,
0.18465102238,
1.32885869886
],
[
5.0984087242000005,
5.835838040780001,
5.20496909669
],
[
7.5419523147100005,
5.9557283819,
5.4724310278
],
[
6.1705213262,
3.78571109092,
6.5243819861
],
[
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.2764060545764095, -1.3242719572307808, 0.5217068892159845], [-0.7476714767852208, 0.2706647786532031, -1.8842399638979161], [-0.23374680609335693, 0.3701788567331494, 0.1843646340617149], [0.14266492170698328, -0.11258300128534636, 0.18928469926845376], [-0.27834158190063246, 0.055671093172780795, 0.07684619404530363], [-1.3972069874004096, 0.6458336346303108, 0.8003796293516859], [0.4744278805095476, -0.036167210101460005, 0.5402594636927749], [-1.4379990999338732, 0.8264423995166474, -0.08385296750966645], [-0.10973576037295998, 0.42979453813762897, -0.42581498288732045], [2.3776945305189336, 2.5298242014102015, 2.749712241054267], [-0.8295493219642974, 0.6826065969070988, 1.7949650516202882], [0.4265667737874304, -0.6127188395651387, 0.08332383424276278], [0.9078384197481159, -0.34268963789725426, -0.3699366587071906], [-1.8798120080560234, -1.6987568994615505, -3.2337318833009907], [0.961196547484033, -0.12026597518311861, 0.43698283156624546], [-0.10963188775885452, 0.05376384799596282, 0.03985108835617123], [-0.20458791211884544, -1.3637013844801873, -0.0687379594947332], [-0.31766867919851904, 0.0025860167145369574, -0.06285373017191626], [-0.4523755188466091, 0.07459082134497373, 0.568887681737797], [-0.185160647955949, 0.16866187160162044, -0.5730574987070116], [-0.470089913318489, 1.0196634594830094, -1.081191528272926], [-0.35141699436556234, 0.04420191106877755, 0.3185716510320301], [-0.12252289054603424, 0.16200065455646004, 0.07736092912807387], [0.4400434741363237, 0.28968889366036343, -0.03993902012355755], [-0.028747003064122898, -0.0688490312009054, 0.2785817230431436], [1.4809859071059615, -1.2116082232701149, 0.040898042031016574], [1.0628703531839943, -0.7015093557908488, -1.6383981689116136], [1.1583812218539842, -0.033052060120019384, 0.7597757216536809]]
| null |
[]
| null | null | null | -60.834337 | null | 4.42881 | 1.22754 |
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MD_7964639482890510039065165
| 2025-04-16T23:02:01 |
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PO_7916918360879462214535628
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1308103497438377378142925
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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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Cu19Zn13
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Cu19Zn13
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A19B13
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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
| null |
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| null |
[]
| null | null | null | -82.623885 | null | 0.830751 | 0.364189 |
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MD_7964639482890510039065165
| 2025-04-16T22:59:47 |
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PO_9973394785003954824915182
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1308574736528975132512837
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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1,
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] |
[
3
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2023
|
[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu23Zn5
|
Cu23Zn5
|
A23B5
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[
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[
"Cu",
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[
0.8214285714285714,
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.04272712563682448, -0.06075519483446838, -0.10405979049921592], [0.10896802862613086, 0.0205240972613469, -0.0015951131136396183], [0.03940680153148244, -0.07799084968391157, 0.07529890347182149], [0.09295210566113422, 0.12020066913365626, -0.2558048241857763], [-0.10008383479494076, 0.032267873305609186, 0.06687596575376316], [0.06086678076150249, 0.019192779449866255, 0.320473754000229], [-0.03588593128999615, -0.011411075146607599, 0.01913621515505634], [0.03052774990891142, 0.04019407367106408, 0.06138974337806326], [-0.11579482478882576, -0.17356496751991632, 0.1071358596951515], [0.17228198646945506, 0.16354485980477074, -0.10010388940855518], [-0.19579987758883222, -0.07694800977596147, -0.13728771415400792], [0.03054677608080203, 0.07857808990821086, 0.1653590310055833], [-0.0021648698286340405, 0.11439408716098749, 0.02311319930105531], [-0.021956202361761584, 0.17287282623978772, -0.36322556223842506], [0.053922742242292494, -0.11595577591860307, -0.14363679913599], [0.06729505575621844, -0.17323278084312355, 0.180050835251166], [0.059214074911329136, 0.014623927091810802, 0.16069093402117954], [-0.10037796912795231, -0.09662209995257393, 0.18657012733843972], [0.13973591967755344, -0.1713337632000961, 0.023518919561100977], [0.004115823778714218, 0.05136809300033194, 0.18657064155930164], [-0.010024221482040852, -0.05620691131088926, -0.2589220310506646], [-0.10117295458046259, 0.008340148159291093, -0.18155390283052403], [0.14897286902001267, 0.04959197414330059, 0.17016185385580704], [-0.16140312991492256, -0.004273175362458166, 0.407980774954616], [0.03847297644625692, 0.06571485504757416, -0.5879267091499527], [-0.12689788163915028, -0.09485883661709028, -0.6603423762490542], [0.054021986868640806, -0.007219146680330949, 0.58945651621413], [-0.17246813442146586, 0.168961662364113, 0.050676980161927156]]
| null |
[]
| null | null | null | -90.013851 | null | 0.679083 | 0.257114 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:02:23 |
7526050737760363135490238890754553891208506853666514780680703018499663538337417111753598363634136780009800873618155991477565487939106933955213076878793660
|
PO_7526050737760363135490238
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
13104560559100617251323614830698748353919355437351067578083401260022078080955932033448816264730530793515004297493472071368734811694652927738548787978624320
|
CO_1310456055910061725132361
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.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
|
Cu233Zn48
|
Cu233Zn48
|
A233B48
|
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[
"Cu",
"Zn"
] |
[
0.8291814946619217,
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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 | -810.467267 | null | 1.965829 | 0.69038 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:03:17 |
9404942857112246515167164500080692564369650479233282823904209249228877195877599653048718384085840554732681623086003630999021910363311136982457863067450647
|
PO_9404942857112246515167164
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
13105844689435363170691476647150040552663509324113302538355945774947152366019846490993736973571255009338892341556584230647588128150883885355392831971402963
|
CO_1310584468943536317069147
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu28
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 28 |
[
[
5.18842702367,
0,
0
],
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -100.481862 | null | 0.287304 | 0.172424 |
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MD_7964639482890510039065165
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PO_4278136805026152661517950
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[
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[
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CO_1311191356791109231411527
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alpha_brass_nanoparticles
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[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
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53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu21Zn11
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Cu21Zn11
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A21B11
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -83.0284 | null | 4.975645 | 2.047097 |
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MD_7964639482890510039065165
| 2025-04-17T22:48:22 |
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PO_6914157077401440730460907
| null | null | null |
[
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[
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CO_1311744770513978375443465
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu32
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Cu
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A
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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
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| null |
[]
| null | null | null | -87.774883 | null | 1.159067 | 0.616928 |
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MD_7964639482890510039065165
| 2025-04-16T22:56:45 |
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PO_2907253091502552952483821
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1311980196282099481272876
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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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{'source-publication': 'https://doi.org/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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Cu19Zn9
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Cu19Zn9
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A19B9
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -80.274345 | null | 0.659025 | 0.267753 |
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MD_7964639482890510039065165
| 2025-04-16T23:57:47 |
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PO_2647095337541541877751825
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1312728784132848202005974
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu38Zn2
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Cu19Zn
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A19B
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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 | -141.953325 | null | 0.441254 | 0.070345 |
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MD_7964639482890510039065165
| 2025-04-16T22:47:56 |
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PO_1037525517512566894187313
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1313124700516776343019324
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures 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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Cu19Zn13
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Cu19Zn13
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A19B13
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VASP
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DFT-PBE
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[]
| null | null | null | -79.202976 | null | 0.792125 | 0.362186 |
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MD_7964639482890510039065165
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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.
|
[
"Cu",
"Zn"
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu32
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Cu
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A
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DFT-PBE
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| null |
[]
| null | null | null | -114.829094 | null | 1.519727 | 0.817863 |
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MD_7964639482890510039065165
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PO_5863377479152816053435937
| null | null | null |
[
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[
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CO_1317394761615723856069993
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu175Zn81
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Cu175Zn81
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A175B81
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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 | -653.033096 | null | 1.175775 | 0.573672 |
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MD_7964639482890510039065165
| 2025-04-16T22:47:29 |
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PO_1126376289687107312808812
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
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CO_1317665483191529718680064
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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']}
|
10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu10Zn18
|
Cu5Zn9
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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 |
[[0.5137518924822628, -0.483506449826539, 0.40211197225765627], [-0.8914054636641117, -0.6170074415534541, -0.07333817932536506], [-0.4585806219872569, 0.368234587654274, 0.2684978519411214], [-0.12658883490114337, 1.4543348682749768, -0.04533988183618067], [-0.19086695686054567, -0.9950163393508815, 0.29310897661291563], [-0.35697160811589607, 0.44214766590325266, -0.021675951992021547], [1.100290205305063, -0.8526152129460572, -0.14693398330254617], [-0.20053173796011262, -0.889973358563697, 0.6346117927608855], [-0.7609543158691747, 0.43487863979931657, 0.5057259332695977], [-0.15713715364453112, 0.3694116392071822, -0.37358351305984444], [0.15052890134814728, -0.5651554667220664, -0.3172017666559063], [1.0143171051817486, -0.2537628531431384, -0.37966777429794374], [-0.12414217204018357, 0.28333363802803846, 0.5681795996109492], [0.18920910880175323, -0.04014779379349233, 0.009029204114248245], [0.4029007870598237, 0.4352277957645523, -0.1036391578341749], [0.08904402711063097, -0.1006911296328545, 0.10272178781653045], [-0.18335264740547935, 0.11739867965711781, 0.19720575742528956], [0.8786723266815377, -1.0439573098830062, -0.5245176204471754], [0.08571393280891267, -0.03565504612299931, 0.14461484721533965], [-0.014795162638826274, 0.016732746846496834, -0.34433668731794664], [-1.2759182269229554, -0.48616291479915746, -0.09993368230326354], [-0.21058784113559176, 1.4106199243624264, -0.19188202884195268], [-0.38160895805164763, 0.03728718313869633, 0.10409989972644475], [-1.444143010791954, 0.23922377249354246, 0.2927346238254464], [0.45760977299997396, -0.15609482795744295, 0.31893366251881355], [0.7463185616975401, 0.42821279476639895, -0.18668994079926435], [-0.26322297433966585, 1.0410673886390815, -0.2998190446399574], [1.4124520932934057, -0.5583656944614289, -0.7330177248834194]]
| null |
[]
| null | null | null | -50.963056 | null | 1.686448 | 0.868632 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:19 |
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PO_9885228051710730178634182
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1318970870132006197594449
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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']}
|
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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[
"Cu",
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[
0.7647058823529411,
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -201.41124 | null | 1.305644 | 0.687995 |
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MD_7964639482890510039065165
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PO_1228194999474980094943275
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1320407910436030152953011
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alpha_brass_nanoparticles
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[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu32
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Cu
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A
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -115.997186 | null | 1.389301 | 0.674221 |
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MD_7964639482890510039065165
| 2025-04-16T22:39:28 |
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PO_9552896248247350035831161
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1320846650282656933525965
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu38Zn18
|
Cu19Zn9
|
A19B9
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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 | -155.997229 | null | 1.069965 | 0.592083 |
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MD_7964639482890510039065165
| 2025-04-16T22:03:13 |
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PO_5472420840075188903702438
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:45 |
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CO_1321500845713271655781440
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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']}
|
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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Cu28Zn4
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Cu7Zn
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A7B
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[
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[
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[
true,
true,
true
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[
1,
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] | 3 |
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| 1 |
VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -104.777797 | null | 0.6771 | 0.266999 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:54:59 |
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|
PO_6014099991064890373028968
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
13226031575138613351441639155914694289961394047867245833653346402883673981172477566009982342447894217821430552585655413335374710986160393598782995714257979
|
CO_1322603157513861335144163
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 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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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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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -119.247705 | null | 0.297027 | 0.156768 |
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MD_7964639482890510039065165
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PO_5665246887042671924177666
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[
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[
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CO_1323159209509061520232569
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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"
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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 | -97.191489 | null | 1.344228 | 0.622316 |
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MD_7964639482890510039065165
| 2025-04-16T23:57:31 |
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PO_6911795603262112364979880
| null | null | null |
[
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[
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CO_1324749813299192285138176
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu48
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Cu
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A
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[
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[
1
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VASP
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DFT-PBE
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[[0.15777067374640216, 0.01579018000661888, 0.6672056820929446], [0.15264903396179527, 0.035974891499106286, 0.6601294888122241], [0.1147596981938043, 0.11055799953115139, 0.5973616335242465], [0.14760504152733653, -0.06620182220380134, 0.6777353826822413], [-0.056755070749683535, 0.001546776352620236, 0.16259509387282606], [-0.15966712028512006, 0.013040126837133167, 0.06193481749168608], [-0.1687570024610735, 0.08273710823932538, 0.04424613406290167], [-0.1488078041233401, -0.15769405483797785, -0.0327630679956269], [-0.02133502356057633, 0.11186617740384618, -0.1845307274001113], [0.08503773237550322, -0.10810979400760586, -0.21448666371058067], [-0.1301307881979679, -0.06169313368658916, -0.18357993302644282], [-0.03168320418561943, 0.09771584772585293, -0.26488699304880114], [-0.1217479597071384, -0.01408193830335943, 0.09696714215091441], [-0.04357096207121604, -0.059203790494090976, 0.01209190356777422], [-0.0019838640852423107, -0.16541868062556467, 0.005504220105866692], [-0.06275294288298222, 0.17828294392792518, 0.035301776390868296], [0.043941715312651945, -0.04053191677733785, 0.10757603275294503], [0.0848999211845118, -0.05307222093669613, 0.11259277148172263], [0.07894215827844195, 0.014635754171634695, 0.0919627447228226], [-0.006130026894809121, 0.06554310527969678, -0.08617416048032062], [0.18075274672767086, -0.14328867161247805, -0.0683430378727876], [-0.04539181814323341, 0.11227086922216802, 0.14898366765811275], [-0.03697607951724179, 0.04722912928283185, 0.15198774593338116], [0.14435567990093784, -0.0772210610536348, -0.052547715657549635], [-0.1430619002123765, 0.07721180507812045, 0.06454808791190418], [-0.12105170466011454, -0.15947377324104256, -0.0524407577182727], [0.0323367789011049, 0.2012778724307416, -0.2225136513649696], [0.10324475043309123, -0.16580177516768638, -0.21716061219250393], [-0.10942311408891972, 0.1524351180832414, -0.10480386808639726], [0.0671320477429935, -0.05589580768943473, -0.04617291963247215], [0.08743914380061509, 0.0032771295529417438, 0.06747503305788635], [-0.03551003583994117, 0.10614701297770178, -0.05878007250387852], [-0.2023099137005916, -0.10321595406482435, 0.12109078544561958], [-3.059614128354523E-4, -0.05162880297731946, 0.09838279218374803], [0.02358319716883952, -0.10741405318144391, -0.012019912647107054], [-0.03817318568376437, 0.04594306290719913, -0.0933650250132466], [0.00649820903193548, 0.02344178643181473, 0.2044429018357873], [0.04554814128525354, 0.09864915859021654, 0.14823084831627897], [0.1345181205917697, -0.07416093270441837, 0.29570373508210507], [0.04959300258502441, 0.16107608544674887, 0.2024096725478018], [0.07855083620252973, 0.008481044675453974, -0.10315681866570489], [0.043596158893449546, 0.059897988657667205, -0.15044971133541338], [0.14676274775553072, -0.013319862986011295, -0.1771290323138029], [0.12835878310783183, 0.05722404017574393, -0.07696292218095682], [-0.15728113548586545, -0.12749180673465438, -0.6930956740483049], [-0.12092983431584227, 0.050475919804921006, -0.5486824014108332], [-0.1078280009752801, -0.039434055237163576, -0.5949885042465397], [-0.06631495079342117, -0.08837502576928823, -0.5974243684693994]]
| null |
[]
| null | null | null | -167.044659 | null | 0.722062 | 0.262002 |
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MD_7964639482890510039065165
| 2025-04-16T22:44:42 |
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PO_4154995707930533636653286
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
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CO_1325995766091798576752113
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alpha_brass_nanoparticles
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[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu32
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Cu
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A
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -116.185423 | null | 1.262334 | 0.656406 |
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MD_7964639482890510039065165
| 2025-04-16T22:49:16 |
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PO_1307040676551616134771502
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1327266878379746663370458
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu247Zn83
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Cu247Zn83
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A247B83
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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 | -897.959669 | null | 1.866678 | 0.815141 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:49:39 |
1219286674251422306086019689293159495713668673749313374630449921040073284394527420104596061635203865939886244670575835838469067545802096550525707098258297
|
PO_1219286674251422306086019
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
1328690141426675811880629654963820503623958891870781618760903039003613000257616614161247625078197265059612742678329205611136275616038258949391701495085970
|
CO_1328690141426675811880629
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
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[
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2023
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu49Zn19
|
Cu49Zn19
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A49B19
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[
true,
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true
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -193.67345 | null | 1.864948 | 0.64204 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:56:37 |
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PO_5582754113078937058462483
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
13298191136955987683239247075563364831943086741754687948719123192920728432354409207527480725694240925588589188182710154904433095765525124713051603249574553
|
CO_1329819113695598768323924
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu15Zn13
|
Cu15Zn13
|
A15B13
|
[
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] |
[
"Cu",
"Zn"
] |
[
0.5357142857142857,
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] | 2 | 28 |
[
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[
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[
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[
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.11130773354781373, -0.35987592754395425, -0.4439165856682172], [0.2472265917674217, -0.45428790623204623, -0.0748181069659372], [-0.07821607842142742, 0.957169169693567, 0.38353368673777044], [0.11195616605468012, -1.1841524287902438, -0.649214636797358], [-0.41138954504820624, 1.7114607258549959, 0.4916707344510575], [-0.14859388824478623, -0.5725026543970125, -0.6036778083710665], [0.3171637143121251, -0.14160511251059021, 0.20997488986819707], [0.4353285830534864, -0.25656792794484834, 0.31865392636993545], [0.8326176778473044, -0.5413275004229585, 0.7332804917438546], [0.37920189019705475, -0.6151588175548937, -0.4412405803028463], [-0.1602867564237196, 1.772232889977907, 0.8855196916787089], [0.11947510349750362, 0.5758908556561265, 0.7040424077566092], [-0.36921057885017605, 0.1699859903210344, -0.20518903630641627], [-1.0555941279879915, 0.15145295623699653, -0.41149187499972606], [1.6907458526538808, 1.0953891662702147, -0.05353090594551835], [0.664920484582624, -0.1990410116814404, -0.1573639250446327], [-0.5700055978915857, -0.2145010618947141, -1.8919147102618976], [0.2712946992090408, -0.10299998130282285, -0.1856481293330381], [-0.8972963778581333, -0.422199496007243, -0.07213901627539485], [-0.7774705757328082, -1.0740824248570435, -0.029080218182639492], [0.5238614746273804, 0.8200326364729602, -0.2097316634005144], [0.8843323557085626, -0.4689725113855621, -0.07882388748020304], [-0.902419560305326, 0.5121346678715611, 0.3504086072553601], [-1.7157318443340062, -0.05964807731877976, 1.1061533515725417], [0.49106446805486753, 0.7008753214681159, -0.25935706189983904], [-0.09165369798481571, 0.5520855150749425, 1.4414572352302066], [-0.41151090117161665, -1.9336067093037008, 0.06788589552655111], [0.508881706699129, -0.4181839452966009, -0.9254412282929615]]
| null |
[]
| null | null | null | -63.69246 | null | 2.042271 | 1.136626 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:04:33 |
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|
PO_1070336770759408627895449
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
13299019726997046243845731890235655038437253445950533917114295783134768341131885089901637991332129515551331905474010535801927967940475776968666770785860130
|
CO_1329901972699704624384573
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.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 |
10811048813611895503114944234613534671782526630236366005405595691254817068670006704105503254741735999328627457438814658387618534799729186489128336142123421
| 1 |
VASP
|
DFT-PBE
| null |
[[1.0084292763128984, 0.03493976490408484, 0.05088781071530957], [-0.22275173562403316, -0.2891175942827833, -0.252991007629414], [-0.09073015731682836, -0.1484308802315613, -0.056386888612557175], [0.047398822167261594, 0.06528702329046644, -0.11004789243613833], [-0.005705794683734754, -0.5625247127925435, -0.04671593686264734], [0.35429765963397275, 0.021577221586535147, 0.24285005801171997], [-0.05973909441133754, 0.22545293781163758, 0.16355771532631844], [0.16954890258841232, 0.10030289288211369, 0.14348870352776041], [-0.2900226229997419, -0.055907120548396715, 0.2660290775830995], [0.15844995950498306, 0.33810895845937494, 0.577576471641462], [-0.2756249530871708, 0.06843971139482637, -0.26586401268642695], [0.28237975832919854, -0.15158973898626413, 0.32336367524415377], [-0.3073775770891478, -0.2433159421126089, 0.39041396187010385], [-0.6949036745987744, 1.0546973268048234, 0.23694680251701242], [-0.13077099317104376, -0.1565627689417795, -0.033732888541186], 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| null |
[]
| null | null | null | -339.404474 | null | 1.389627 | 0.571342 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:49:16 |
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PO_8418688776354713736243316
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1330213977627160603362618
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu32Zn4
|
Cu8Zn
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A8B
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[
"Cu",
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[
true,
true,
true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.08569079287012679, 0.07448797717259206, 0.018032182964539168], [0.8805636310116365, 0.0953221496136697, -0.10908989897040312], [-0.08552109998569704, -0.49888576736449314, 0.614747440865367], [-0.8950446047038367, 0.5588506047342084, 0.14744306195583542], [-0.37708895667547343, 0.5670406004018222, 0.7208085789591301], [0.0606019570176197, -0.15028001845098363, -0.46120880481247034], [-0.05181803625450173, -0.3140279954962082, -0.08453996658117596], [0.2010068780365159, 0.26807361973004706, 0.47630890042240825], [0.37801661111035606, -0.9740932067006938, -0.6497447985059857], [0.02251104667176066, -1.045321537829649, -0.10498178850461753], [0.10416109200901186, 0.9084853095923966, 0.10036408516468079], [-0.10567598666819376, 1.357242256233757, -0.611550529766883], [0.20905392030451925, -0.10388289852271945, 0.6308106721496592], [-0.3012336662310672, -0.0358087981607099, -0.6668714385327041], [-0.41650964217022746, 0.28726382807560374, -0.3268675761971971], [-0.041826210686761095, 0.14923100789269064, 0.9491072150205683], [0.20603801494942692, -0.3406600081553021, -0.35052687805359906], [0.8358253875838887, -0.6037554557212147, 0.40583595973959635], [0.4420185964669136, -0.5850357594643041, -0.5397467854934523], [0.05009076837935167, -0.1563570805970162, 0.02875985858567061], [-0.5016928990496508, 0.08768802669777871, 0.5667248687926105], [-0.09580911676989687, 0.7420104193164722, -0.12325514105339169], [0.4401704866892151, -0.8634303061137131, -0.28966369683812987], [0.16532509242869736, 0.11732617451558874, -0.0037959784026072416], [0.03581291192760517, 0.0651049891053509, 0.49509544539136696], [-0.5454268691340917, 0.16185101628564472, -0.37874680473426586], [-0.3815199978425375, -0.2577290386510373, -0.0824167486423565], [0.19529182737726677, 0.37301992699519293, 0.29134982704432727], [-0.4493128193930832, 0.24431970123505398, 0.4596414596253737], [0.51561851421099, -0.04099111600702198, -0.03745687602312608], [0.4482746074728902, -0.8917355934574568, -0.3278466527182705], [0.7357646927277336, -0.19609863990960094, -0.4698986231578591], [-0.2568656618238932, -0.3921288884445681, -0.5864925471660903], [-0.044875026177015546, 0.49235259131394793, 0.039013936792984476], [-0.6135148534593727, 0.09427313905537671, 0.4986358560256057], [-0.6767208249216963, 0.8062813421838078, -0.23797678690341478]]
| null |
[]
| null | null | null | -118.048228 | null | 1.492403 | 0.744772 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:03:12 |
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PO_1141864870095911491778212
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1330451992282471753405581
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 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
|
Cu29Zn3
|
Cu29Zn3
|
A29B3
|
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[
"Cu",
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[
0.90625,
0.09375
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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 | -102.653456 | null | 0.417959 | 0.262659 |
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MD_7964639482890510039065165
| 2025-04-16T22:57:59 |
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PO_6123680237077257246683561
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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CO_1331390468054849119912738
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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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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu12Zn16
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Cu3Zn4
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A4B3
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -54.615087 | null | 2.381718 | 1.001097 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:47:30 |
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PO_2870858364130928224336284
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1333352530281888900643213
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu38Zn2
|
Cu19Zn
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A19B
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[
"Cu",
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[
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[
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| 1 |
VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -141.953013 | null | 0.441859 | 0.070387 |
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MD_7964639482890510039065165
| 2025-04-17T00:11:56 |
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PO_1073964533298431518239155
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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{'source-publication': 'https://doi.org/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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Cu21Zn3
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Cu7Zn
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A7B
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -77.34071 | null | 1.579245 | 0.896555 |
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MD_7964639482890510039065165
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PO_4139565524577320732217586
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[
"alpha-brass-nanoparticles"
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[
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CO_1333914302364560761821820
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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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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu96
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Cu
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A
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -345.23675 | null | 1.141423 | 0.555474 |
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MD_7964639482890510039065165
| 2025-04-16T22:44:42 |
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PO_2303536418684869868051083
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1334203751855589598685475
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
] |
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
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Cu24Zn4
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Cu6Zn
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A6B
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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 | -91.402281 | null | 0.403585 | 0.247858 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:43:09 |
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PO_1320745535730833267703575
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1338384797300612652988885
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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[
3
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2023
|
[
0.8089789253415741,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu133Zn83
|
Cu133Zn83
|
A133B83
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[
"Cu",
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[
0.6157407407407407,
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
10066751737884813882464030267238539508791785850202424585513176642526394419034246760929102501262610044574559954749634950885281766015814300299581454032134006
| 1 |
VASP
|
DFT-PBE
| null |
[[0.08958910122425379, 0.5067795718156478, -0.05297503319379545], [-0.07607691963588878, 0.8134346685938145, 0.3200238107460592], [0.532927702643686, 0.3431550077772813, 0.5410858166178616], [0.3909096707809835, 0.0644442152977987, -0.263861636650156], [0.5094658615982569, 0.6576288327607639, 0.1667438277867024], [-0.30575469604896516, 1.4399032597855197, -0.37894786509127204], [0.14554712963797942, 0.11247295802089799, 0.674719477327149], [0.43042857246036187, 0.564529659933124, 0.1197769511434438], [0.08263169296263417, -0.19693064926416862, 0.040348854150498485], [0.6747225626523204, -0.02782603350044509, 0.09990077216810139], [0.5126535167212266, -0.0014912404995341372, -0.1781106799391859], [-0.47954180698122584, -0.3992996983638797, 0.5825124776949199], [0.10450099199873325, 0.1250220039349087, -0.5318668650055692], [-0.3726769416803001, -0.197242781327347, 0.81569158395673], [0.42665573399654055, 0.5591683932268677, -0.07549790694538001], [1.0913674449092297, 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[-0.4973564745211778, -0.320249553704437, -0.6356736588407262], [0.2996987169582708, -0.1990790640252216, -0.07133786017254166]]
| null |
[]
| null | null | null | -492.2181 | null | 2.079683 | 0.674039 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:04:33 |
8217709065286647018435427693909740037043974356685835593799201371133429031535263591014056496624676085479992871109908403491503958357895199253716391598512762
|
PO_8217709065286647018435427
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
1341091519737125221950966717118758823468526271713932001961056561362738538682906557462189080697369512946234873358764958024589996796297685371521887139065494
|
CO_1341091519737125221950966
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu13Zn15
|
Cu13Zn15
|
A15B13
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.4642857142857143,
0.5357142857142857
] | 2 | 28 |
[
[
7.63984476794,
0,
0
],
[
0,
7.63984476794,
0
],
[
0,
0,
7.63984476794
]
] |
[
[
2.18670224179,
4.80629243666,
7.07166742304
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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 |
[[-0.504972599706902, -0.75214159873779, 0.01519779757370049], [1.3737991395454812, 0.4762888458087938, -0.0054908503634570754], [-0.505948590902804, 0.1075868313910451, 0.40653787121610124], [-0.06261101792509552, -0.6504014585466424, -0.5287589141161954], [-0.04518972934450344, 0.059060837094480456, -0.6394794074397097], [-0.5558367562625638, 0.1537767203119602, 0.05767192654646608], [-1.3340179852265293, 1.2374750752866892, 0.466303705112258], [-0.8500225113603155, 0.3537309882441498, 0.08477496551506807], [0.669671371125795, -1.0713051179818767, -2.4606836069805937], [-0.8257296894020425, 0.4577265011356272, 1.0077062817810551], [0.8656142021142377, 1.5576341261194304, -1.0603660975865008], [0.7846326438974673, 1.1596863144015077, -0.7084955604207354], [-0.5114569247755659, -0.6507953517268642, -0.3188698991319369], [1.8930449677163723, 1.2694472715967011, -0.6938994012554676], [-0.1644879408655106, 0.3399606677831068, -0.31787899553103954], [0.011789027480110218, -0.19996712345373727, 0.38022056172449514], [0.17749670023006736, -0.21007310605282156, 0.5545357774819357], [0.5908788511181683, -0.024404922106169017, -0.35038598153743616], [-0.5236547578408933, -0.4833974350038145, 0.6960164485439441], [-0.9576422528865227, -1.677105115850039, 0.6084065834171755], [0.47496884085627517, -0.24780406179534475, 0.24336582153621403], [0.06340806026105343, -0.03299498160434756, -0.49281847541483687], [0.7818825907279816, -0.830904293935426, -0.9494553425440804], [-0.777634612187757, -0.21913573452309382, 0.8074223982763824], [-0.3265307615326471, -0.8252026130185864, 0.7598106886722906], [-0.15778198660536416, 0.6230608495398389, 0.21881177538009158], [0.6990467520831699, -0.17673668179616686, 2.360555549191529], [-0.2827176014354723, 0.25693508164025086, -0.14075510542585576]]
| null |
[]
| null | null | null | -57.549689 | null | 2.766065 | 1.165377 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:55:11 |
6667234604216500489836278071283961881971061397755330688950687352921834324082501020511443811777319604528793965225612559615075053462096608160271253645186167
|
PO_6667234604216500489836278
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
1342174365880699422456867421965919716843774854043780257050356592110271777581901853072639424343121881403034763862139165411729464844053799076646885914569693
|
CO_1342174365880699422456867
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.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
|
Cu179Zn52
|
Cu179Zn52
|
A179B52
|
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true
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[
1,
1,
1
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2036566396423452319952378414778255523650472384922012921810910276043439032258025695174089484082622482178246961423614155206395714623130968789772552541351010
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -631.576659 | null | 1.606094 | 0.554272 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:00:21 |
892320986540899741773800716353890255813664730644327167908741761697221449076337291470096880360349759188368594005536507112334499576532926898592384043658525
|
PO_8923209865408997417738007
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
1343674354405533998289136446518384039129552907476538111706794575305666459767269082515790604336276065298413003615938196940480110368276308131695278086778740
|
CO_1343674354405533998289136
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu24Zn12
|
Cu2Zn
|
A2B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.6666666666666666,
0.3333333333333333
] | 2 | 36 |
[
[
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0,
0
],
[
0,
3.6565178181399998,
0
],
[
0,
0,
21.8701974799
]
] |
[
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[
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[
3.36668757524,
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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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[
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[
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[
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[
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[
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[
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[
1.18874850457,
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[
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],
[
5.05075104358,
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]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1740119896600372074770734905572823047927026662191886503126987010936432185520811166350855329713884002832229683350439078820011505652635309481877092301643363
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.12338678159404025, 0.20369111093567735, 0.206289983171762], [0.6791057812792269, 0.11105010889599765, -0.23132688271721635], [-0.24522164462684115, 0.2495606402596236, -0.08388587764482858], [0.24094692660179728, -0.5556068995372907, -0.4061537482322557], [-0.7048224808041241, -0.12236399629970458, -0.5497185564475785], [0.15283209658863464, 0.36288566224870367, 0.2158987141973809], [0.02391692650821802, -1.0148734921543332, 0.2206357167772804], [0.46601471298786545, -0.06983170726801219, -0.2814577603237969], [0.24839284468222977, 0.626734443377312, 0.5837764325734907], [-0.3723766366969456, -0.3271056604562606, -1.1786512940095486], [0.15952365266464766, -0.1546097581082517, -0.42875786888002176], [-0.6484587321303529, -0.211416765164988, -0.44968460107624286], [0.22051898864162722, -0.161125964870354, 0.02323918341222285], [0.07267586285522713, 0.6143345215132546, 0.5280318058174569], [-0.29029258895224375, -0.7357847473413481, 1.0598112532765016], [-0.24057308803518992, -0.32003100983812593, 0.6303447880487703], [0.015932104964505575, 0.3790985318038112, -0.15356486131685398], [-0.3017699985900375, 1.0866762079860401, -0.24590761525662685], [-0.11480392118792841, -0.014415153421876025, 0.0754048329693746], [0.6276235312475514, 0.7136094868924135, -0.6145823759686945], [-0.05412071727412719, -0.2335976820434035, -0.6125954265582806], [-0.07498677140864314, 0.27304562124383863, -0.06777996602899798], [0.14564894536863726, -0.37182796303728943, -0.20779407919284384], [-0.3335797011076864, 0.24277960975363855, 0.2872977666524897], [0.127735033202337, 0.293785691267187, -0.3362670193320193], [-0.2796878121171084, -0.06356489762393545, 0.5783364900753624], [-0.7124272931308864, 0.38988791392837163, -0.2775285987179554], [0.7333977341003697, 0.14580166896462404, 0.05218004774128519], [0.050312911791696065, 0.041544931875297245, -0.17147311705367327], [0.4679404701157122, -0.04618783203746749, 0.831307443091162], [-0.6960904963480589, -0.37627185972590116, 0.03555323039234146], [0.7940475136581469, -0.9147264081933778, -0.33129090405133244], [0.33382189913364524, 0.5063275716780303, -0.07713570039055802], [-0.7062895529231485, -0.3852707248092968, 0.3003738889499565], [0.6909364606491518, 0.2239889510177846, 0.7894457511649292], [-0.3524366943347265, -0.3861906659312508, 0.2876309817710063]]
| null |
[]
| null | null | null | -98.886481 | null | 1.32244 | 0.707642 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:57:19 |
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PO_1322079724673982684974846
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_1360324312961418466433468
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
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] |
[
3
] |
2023
|
[
0.8089789253415741,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu24Zn12
|
Cu2Zn
|
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 | -97.737741 | null | 1.36116 | 0.655535 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:54:28 |
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|
PO_1088983455274617125946835
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1364744488193831747159185
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.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
|
Cu49Zn7
|
Cu7Zn
|
A7B
|
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[
"Cu",
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[
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.09552012464550438, 0.7460372828860762, -0.3250086677813985], [-0.8363354946789017, -0.25190085940216833, -0.6595293930663771], [0.4062056845393085, 0.203435028946447, -0.17933966779914678], [0.4374168339736961, 0.7737604722141397, 0.29816171080202686], [3.419568731690349E-4, -0.18393063165426432, -0.14461484721533965], [-0.37622352296488176, -0.05663679995144462, -0.026420153663987735], [-0.07977211074956199, -0.0661930804491489, -0.8573517013050947], [-0.8144713378514216, -0.07124272931308864, 0.2093886780856216], [0.4056189585358711, -0.44960592528437093, -0.0955329801670521], [0.7682053442429441, -0.2362829433842888, 0.017898999761304914], [-0.2125547359323911, 0.1417876609165677, 0.6070665238510423], [0.04228695257903096, 1.527493070298674, 0.15148586637215863], [0.9513651588252078, -1.6640629321294578, 0.5443958563059655], [-0.1725879478822905, 0.15143495850682973, -0.3619497802800305], [-0.2283330888591861, 0.2652896279836754, 0.002879122605824701], [0.20170673262957314, -0.2861140302283767, 0.23660278876039573], [-0.746420377428198, 0.3498095399512369, 0.1823720282218202], [-0.1668970656035511, 0.8141262956530811, 0.06505973766950295], [-0.06462882058722379, -0.33898981879582385, -0.8669624892141613], [-0.6469824040358141, 0.24527872314251295, 0.10897317083474993], [-0.27863365935019635, -0.7459246685173183, -0.31313582230079723], [0.7818023722735239, 0.17094295534504578, 0.35506487715994], [-0.23855477115219975, -0.07499808426760513, -0.19811901367603876], [-0.6285825531550104, -0.4507809199538314, 0.07167673172053926], [0.5362665387000568, 0.11821217706065677, 0.6669197752937236], [-0.1622449094658665, -0.6896905035007479, -0.4131137275981849], [-1.0465973197880436, 0.222006629595128, -0.22248485499670273], [0.20586575096068765, 0.5035204399928729, 0.29729062066195416], [-0.36029656020899525, -0.4848994741414487, 0.6965265556389572], [-0.40170368089330105, -0.10803111821573388, -0.6571696335310798], [-0.5539907033683129, 0.06663890993642342, 0.08213187028485928], [1.1499140611418017, 0.5152657586997208, 0.5408395048250075], [0.4081088159492311, -0.47004466188264105, 0.2953046996932642], [0.03339607387663605, -0.06007488063416366, 0.12261082231342058], [-0.22581186397324957, 0.23130579966187811, -0.8352386615804512], [0.2888656260604482, 0.30303858145636536, 0.07744011914080774], [0.8090967014027558, 0.029992960212526766, 0.0492032231716979], [0.32360690171183637, -0.2938365991325159, -0.25176459087376263], [0.27326982153963064, 0.8361174650334524, -0.00548313705052845], [0.568062871475296, 0.2557606011916522, 0.10170774427684723], [0.2204320853159647, -0.04070983719555813, 0.1746067789861426], [-0.4718428922367345, -0.36038089243034827, 0.15566699620033522], [-0.10596909255948152, -0.3278908757123946, 1.0227544410839404], [-0.11042378788619331, 0.12713699433993764, -0.5441546867217305], [-0.056570979681120355, -0.05839492107830918, -0.6468625905749894], [1.1403793779202978, -0.003174799601421987, 0.05015504598709021], [-0.3648648983461888, -0.767420643207672, 0.18024006852834826], [-1.2595274369496277, -0.15876466267247097, 0.038177813671521545], [0.03632610434778967, -0.5277798375951219, -0.3312009154004985], [0.2719837551639979, -0.4144357894341512, 0.19961693904677769], [0.21842096752504125, -0.5396655385972708, 0.11890071879475203], [0.10076209211179782, 0.41495875205071187, -0.0824727987163045], [0.3669068693888268, 0.1835418806826616, 0.017312787978729424], [0.04844114785434977, 0.7919453787746656, 0.4957654751744334], [-9.718774290067307E-5, -0.38564199227159457, 0.006628821130860194], [-0.28861674316328456, 0.5786594207766409, -0.22291577207898192]]
| null |
[]
| null | null | null | -180.058799 | null | 1.992628 | 0.744602 |
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MD_7964639482890510039065165
| 2025-04-16T22:43:29 |
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PO_1214928471876826026359986
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:45 |
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CO_1378149537418786284296607
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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[
1
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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 | -108.436635 | null | 1.613873 | 0.685524 |
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MD_7964639482890510039065165
| 2025-04-16T22:45:21 |
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PO_3476680496569665680235699
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1383002522042296257002318
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 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']}
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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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30,
30,
30,
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30
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[
"Cu",
"Zn"
] |
[
0.78125,
0.21875
] | 2 | 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 |
[[-0.03030509227570512, -0.0866858102379194, 0.12544880725029262], [0.11975381120465793, 0.0862656917937403, -0.3248256051545591], [-0.09798169991145952, 0.15646712386146458, 0.10472210696935383], [0.16865467250955377, -0.09684681446922787, 0.13413811137481946], [0.11355076494745783, 0.01578092403110453, -0.31341093046191815], [-0.10107011040808091, -0.0196900310233316, -0.03313382123706281], [-0.0010767784848360288, -0.19386897825236646, 0.24842009838791093], [0.07581775232148698, -0.06320699990404727, 0.25049292268226336], [-0.27628572689472297, 0.24682807059944276, -0.14422866734804649], [0.1704570166305424, -0.02182199071680351, -0.3184837192646438], [-0.07308878220733951, -0.04594871933668012, 0.26138874852523886], [0.04759988252426775, 0.07762215332592329, -0.253137046354196], [-0.035696183791951976, -0.01960775568542627, -0.15250505212046095], [0.18348377372526598, 0.14128372447189752, 0.12470575810483508], [0.04350205647572032, 0.016708064245125238, -0.026252003442143713], [0.09377074527329227, 0.047607081616334465, 0.10124494550112975], [-0.25930563981364824, 0.03533777185120188, 0.39166454700626485], [-0.07232310734395803, -0.05026971723929576, -0.12584784263913348], [0.04798709083328472, 0.016478207519852215, -0.2642046219650488], [-0.09178482430460232, -0.10061399650356824, 0.37293662321556376], [-0.28840077040128304, -0.0418508932881327, -0.15778095816364035], [-0.003064756336973606, 0.00859880125283098, 0.14653700479715295], [-0.20382995056839256, 0.024880062182572306, 0.49309769734285314], [-0.13672001432246114, -0.1336089781079158, 0.006559915535364479], [-0.023494236959729378, 0.01322678901000589, -0.18544089832568905], [0.1026379698160394, -0.10226413124943204, -0.270171640846633], [0.5993634953396556, -0.004213011521614892, 0.5733367206350278], [0.01728296316873874, 0.04890806039696253, -0.23748262065512088], [-0.1593909836822753, -0.4518618122055627, -0.06919304495752206], [-0.2269138392803191, 0.2129429726831319, -0.6170485792224067], [0.304027942394677, -0.14419010078340336, -0.5300094992523563], [-0.0071579543977638585, 0.42761475590399955, 0.6884646009659584]]
| null |
[]
| null | null | null | -92.717971 | null | 0.829439 | 0.330794 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:47:56 |
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|
PO_7166683510938165178876092
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1394298097907236476897176
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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1,
1
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] |
[
3
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2023
|
[
0.8089789253415741,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu32
|
Cu
|
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 |
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| null |
[]
| null | null | null | -115.127301 | null | 1.514746 | 0.807723 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:36:30 |
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|
PO_1206264264161297522897694
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1404153008719400579944504
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.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
|
Cu56
|
Cu
|
A
|
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[
"Cu"
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[
1
] | 1 | 56 |
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.2448539767105767, 0.13154592400993959, 0.5104824762422496], [-0.010620203460992598, 0.05201292596116498, 0.3652670190602011], [-0.062396073604817845, -0.08317882395970463, 0.07264912337040791], [0.022714163912214452, 0.16191375123079751, 0.018070749529182292], [-0.03130422341039299, -0.1403730393254579, 0.018450758746132542], [0.22128209240069915, -0.042231930946806766, 0.1149381328328865], [-0.14748882761254525, -0.06312986677476103, 0.14041006322751529], [0.11677287286817538, 0.017401748187839565, 0.13446978383075034], [-0.028214784472047786, -0.004391960381558988, 0.09694605909557616], [0.04930401046063194, 0.07406117385720816, 0.12357601487122251], [0.051120752765754035, 0.0028631817591055434, -0.15503193343587846], [0.03261600082912112, -0.0680339911347807, -0.2871676687744269], [-0.07444786794536322, -0.04063218984540997, 0.15333294770813333], [0.0717780332303352, -0.11261179765361323, -0.09203884941038504], [0.10477198639295893, -0.01795504983525292, -0.10986482980929899], [-0.06476303223218186, 0.03276872442510789, -0.09745873729489876], [0.059759149024951955, 0.14775365135642804, 0.07099487485764883], [-0.10862710019468563, 0.06818620050990556, 0.07899512302721852], [-0.16846183968633813, 0.00903691742717687, -0.056170915850555676], [0.004584793204774609, 0.04051700437234251, -0.13505188184643055], [-0.09058977502152739, -0.15949897006327604, -0.07375675510695844], [0.14479379607528373, 0.15975402361078256, -0.019671004851440996], [-0.014123075972312094, -0.07597510390523093, 0.02661298648720336], [0.0042181537302339745, 0.17189169283526665, -0.07028113630132006], [-0.031868837916768325, 0.11174996348905489, -0.1050419523454608], [0.11259071459827498, -0.1440008675062211, 0.0722907114296578], [0.08866916010229979, -0.07773682457812885, -0.15741688979340926], [-0.022587151359323095, -0.06602801555247632, 0.012427175569738446], [0.10641183672158458, 0.16174868633412495, -0.10743976422453932], [-0.11886318067183273, -0.096144902992723, -0.09792616405837343], [-0.06313809430855155, 0.06375310245939392, 0.014179126046260104], [-0.08586511374231372, 0.04135518437725307, -0.11485688593670497], [0.02125789043129008, -0.1363271495839632, -0.13779370748212572], [0.1232921649554491, -0.04226021309421172, 0.18194471068557436], [0.043383785677481405, 0.1462809228079226, -0.11511913857627822], [0.03291682003333749, -0.2436188182002729, -0.029147066894687573], [-0.1945400364771568, -0.10791079053404734, 0.15255081777717078], [0.10516999334007597, 0.2291291027534202, 0.17732906422908526], [-0.06583415428753689, -0.11419096992053371, 0.13790066542140267], [0.2388499339269351, -0.1502167692849689, 0.1474178651336019], [0.035246754758644104, -0.027031048047934825, 0.11831604967476225], [-0.08304512653560847, 0.12094886048773287, 0.09462280924147436], [0.08557406473447361, 0.22417509896979537, -0.10331108492427739], [-0.20799411110812618, -0.18903273104611867, 0.12800499915483887], [0.07194978299821257, 0.20062789726128946, 0.13956879789743326], [-0.2483198253198388, 0.02308286027020272, 0.30630491237120705], [-0.08687298663165402, 0.029388750699784482, -0.03469602421554029], [0.035583055202332146, 0.04724507012955101, -0.06990575507212698], [-0.009658096228362126, -0.04331385164026188, -0.1544668047086412], [-0.03575583341193334, -0.01335791532979251, -0.2214137329413477], [0.0047231186166279485, 0.04460403178278986, -0.0031542307669456546], [-0.025679161401977842, 0.07180785804032588, -0.13656574806388866], [0.07619673309671342, 0.06466275916410973, -0.09078003674043346], [-0.07187470675237397, -0.11164197710805414, -0.005419887884513726], [0.1255357105759551, -0.16963169214717957, -0.5293415263527375], [0.20671781492886973, -0.10981083661879859, -0.2977616469714622]]
| null |
[]
| null | null | null | -197.448517 | null | 0.581249 | 0.203659 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:45:21 |
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|
PO_1692437869782515423636457
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1405334455018330239547944
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 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
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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
|
Cu24
|
Cu
|
A
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[
"Cu"
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[
1
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.40143782870769446, -0.10445882588805677, 0.30389990140006184], [0.3772087701362981, 0.4910598400671104, -0.7989053581405947], [-0.6618125336932501, -0.47396970972158725, -0.1277890263928374], [0.412882842431188, -0.03293790308867573, 0.5461406076904204], [0.8300964529613679, -0.31090204687666745, 0.600247441001276], [-0.09681184745061809, -0.007364156963389096, -0.768890286431006], [-0.8493735646325872, -0.21077707441277402, -0.21044591617770506], [0.018434817899413387, 0.4912156489882686, 0.6933625546756352], [-0.16946971257567844, 0.3181165655692412, 0.46152350797995817], [-0.0486468361991131, -0.6787957060994964, -0.20425366855860505], [0.11993481694804965, 0.5591935900491013, -0.13145593535910563], [0.604016679919064, -0.20314912214722597, 0.47756874153408363], [0.8596754653800585, -0.20975891710619557, -0.4935486690387467], [-0.2913549692529464, 0.2110850927090571, -0.07620701751395159], [-0.34510853283167103, -0.8453384735291924, -0.4546427186267629], [-0.2612838474694096, 0.9176754648364222, 0.4062905309815233], [-0.7385574262287578, 0.20369265359826305, -0.5206126272218435], [-0.016766171202520875, -0.2203960898556311, -0.357453947284366], [-0.14108472099833902, 1.2935991970388112, -1.1511954995296774], [0.6119958450332955, -0.7880933502981103, 0.9349882528151515], [0.36029656020899525, -0.7544725619048204, 0.9481466504505237], [0.1897068745960805, -0.33649687605729234, 0.31578354551876314], [-0.4183196996041447, 0.33043575475797893, -0.26813378357089035], [0.05578216487895299, 0.36083854899744666, -0.12441779442216643]]
| null |
[]
| null | null | null | -84.130456 | null | 1.737399 | 0.831009 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:04:36 |
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|
PO_1048548552798491550582787
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
1406720946430894848875857292273743215753519008588688215084993321678946216840563387988154263310211699952940351016668974626112418482336350597619064623280607
|
CO_1406720946430894848875857
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu46Zn22
|
Cu23Zn11
|
A23B11
|
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30
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[
"Cu",
"Zn"
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[
0.6764705882352942,
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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 | -184.574123 | null | 1.588748 | 0.642518 |
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MD_7964639482890510039065165
| 2025-04-16T22:42:23 |
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PO_7358452442524705262003621
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[
"alpha-brass-nanoparticles"
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[
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CO_1407044907156108689497037
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alpha_brass_nanoparticles
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[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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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 | -96.941967 | null | 1.702019 | 0.72807 |
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MD_7964639482890510039065165
| 2025-04-16T22:52:57 |
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PO_8511847488318570696166562
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1410050961500211576913573
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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2023
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu30Zn6
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Cu5Zn
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A5B
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -113.280548 | null | 0.784163 | 0.305911 |
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MD_7964639482890510039065165
| 2025-04-16T22:52:09 |
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PO_2103505211463039775698667
| null | null | null |
[
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[
"DS_agiti2oe5bqb_0"
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alpha_brass_nanoparticles
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[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu28Zn8
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Cu7Zn2
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A7B2
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -108.259424 | null | 1.76086 | 0.885721 |
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MD_7964639482890510039065165
| 2025-04-16T22:52:40 |
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PO_1097774461845747974622431
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
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CO_1420420915788101191513289
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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2023
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[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu115
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Cu
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A
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[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -355.549057 | null | 1.280149 | 0.384919 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:04:33 |
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|
PO_9302343160019983558692984
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
1425134574992259426582169231525272911796076340623355886903745805806847175909292482069666405490420405095877233172973969574738912194005106709447994905183366
|
CO_1425134574992259426582169
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu28Zn8
|
Cu7Zn2
|
A7B2
|
[
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30,
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30
] |
[
"Cu",
"Zn"
] |
[
0.7777777777777778,
0.2222222222222222
] | 2 | 36 |
[
[
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0,
0
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| 1 |
VASP
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DFT-PBE
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[[0.09402785570424643, 0.261847947754923, -0.32264582292092975], [0.27698403882519446, 0.09854477175524914, -0.25957406310356435], [-0.6236748292489575, 0.6087804219837828, -0.053855893530244406], [0.01899994662665063, -0.41737199055564767, 0.5942135734076438], [0.7513743812118228, 0.08279572941758294, 0.3773296120388465], [0.11508005779077318, 0.6335627822025925, -0.5197878169593427], [0.7977725295818108, 0.9944825780962206, 0.2631967490757085], [-1.0846481209066736, -1.4198481319502332, -0.31123063400742684], [0.7558085077040582, 0.15271691111556718, 0.6036664955121046], [0.5307746598948759, -0.427937686605278, -0.9766622541267878], [-0.11942316719045089, -0.0014259344500717802, -0.26467667671628065], [0.2553127148209301, -0.908830351790737, -0.5967054877044515], [-0.028686839223279626, -0.5215366821106929, -1.0390084483080004], [0.4635114858320958, 0.2777538274554712, 0.31749898631408935], [0.13628909724018196, -1.3625053067553885, 0.5589236240965995], [-1.0127091365465613, 1.645245019687923, 0.4424716250462548], [0.7958776257056787, -0.48956448580068096, 1.1625135007002796], [-0.6195708325500671, 0.3553728954562231, -0.044100095338119705], [0.09801872381351694, 0.2467565938996375, -0.29011569697574735], [-0.20552687941269004, 0.6101035122614729, -0.2550406919849806], [-0.06795480112204681, -0.2510199990657194, 0.4911827388531065], [-0.019011773706474524, -0.23489094751110293, -0.04206892293358183], [0.06982502239680738, -0.5410066266051277, -0.08949602724824837], [0.046919054103101134, 0.7111756795530014, -0.827381366810492], [2.390080568419719, -0.38378668340182936, -0.940335635558136], [-0.2645188109116748, -0.23270602306885446, -0.13693084487584356], [-0.5449455584073455, 0.7129127176245278, 0.24142309511992438], [-1.055036198352821, 0.49457248277480614, -0.0013169196273472156], [-0.4420098547122611, -0.58973676658387, 0.01699499948607008], [-0.9524655914696917, 0.2249598000050675, -0.7221877193107683], [0.3462516458076932, -0.306680807821262, -0.1488206596448878], [0.06641779496580284, 0.04152179193651137, 0.5506287273731563], [-0.33984702497262503, 0.6587297796261097, 0.008647138013850362], [-0.279594738141103, -1.4602890316350134, 0.5001517791265114], [-0.6005698574816927, 0.825771341291857, 1.7477287232453897], [0.25086778969059453, -0.088471699291327, -0.03463020394521603]]
| null |
[]
| null | null | null | -107.436689 | null | 2.596923 | 0.956497 |
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MD_7964639482890510039065165
| 2025-04-16T22:54:19 |
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PO_1110294175784795796895487
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1433424408696396327357424
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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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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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Cu32
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Cu
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A
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[
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[
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| 1 |
VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -115.845942 | null | 1.620599 | 0.670768 |
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MD_7964639482890510039065165
| 2025-04-16T22:10:37 |
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PO_1289969268278468279662385
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1438648332972521871086601
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu23Zn9
|
Cu23Zn9
|
A23B9
|
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[
"Cu",
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[
0.71875,
0.28125
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[
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[
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.04720907466921743, -0.20405209398073698, 0.09250781883644543], [0.14708773534025676, -0.11483014645188575, 0.08016497548805995], [0.035579969877160694, 0.09104383204259243, -0.14296779779464727], [0.1709239291731552, 0.03851617099865722, -0.23777007011692766], [0.1155438850082145, 0.13443378837041672, 0.1628619745001565], [0.056145719028322175, 0.0981709331886418, 0.07280081852467085], [-0.2222457422959154, 0.15602592236194723, 0.1754408452241579], [0.29321799143564026, -0.08955104888047258, -0.02551718183047672], [-0.13713293367457352, -0.0016799595558544917, 0.24207872671885747], [0.00782901262255422, 0.015605060496331884, 0.0790938534327049], [-0.01459718760699157, -0.2361466748558831, -0.1381130386373708], [0.0018619937409700383, -0.012282165286680299, -0.2858507491470797], [-0.15614265049760043, 0.16025384628855746, -0.11539373251653727], [-0.19911968747331235, 0.09771584772585293, -0.028610734535717195], [-0.07568714022256227, -0.16031709545457218, 0.13124407636399943], [-0.005149921932011857, 0.06744880779392903, -0.10338307584494455], [-0.23676271144844926, 0.08731418813117137, 0.2593848298263821], [-0.020720015409733974, -0.11876393604548441, -0.03699973367688958], [-0.17702567392055935, -0.13092783053392582, -0.2114846423187599], [0.05396285146952134, 0.13267669568527599, 0.2566856845222253], [-0.32909775207529346, -0.06351090443343509, 0.25556982525188426], [-0.2347778189214831, -0.020549808304442318, -0.19905181031954045], [-0.001999804931961469, -0.08207170644401601, 0.12323302955632966], [0.22213878435663842, -0.24239960053668827, -0.5245047649256278], [0.3709455600382547, 0.4431406263875976, 0.19896182166870652], [0.24863092894129335, -0.12469187414156356, -0.3316169200777824], [-0.18112092886479722, -0.071061209348835, 0.1594346924555375], [-0.17735374683045685, 0.13195575803688053, 0.3786825271265274], [0.02494793933634421, -0.07761803955902802, -0.2776170447062036], [0.15346201714447233, -0.14864993831873424, -0.3914346902809918], [0.22863905027202155, 0.02017494129611115, 0.25581099483611924], [-0.009193754790058909, 0.22462864176999855, 0.12635794973414655]]
| null |
[]
| null | null | null | -88.791732 | null | 0.619038 | 0.290651 |
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MD_7964639482890510039065165
| 2025-04-16T22:56:42 |
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PO_1317075255777141704466413
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1441247659519520270444155
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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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1
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[
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[
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| 1 |
VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -116.284571 | null | 1.017393 | 0.638683 |
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MD_7964639482890510039065165
| 2025-04-16T22:56:45 |
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PO_3161875061037509247749290
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1441720592912274408139399
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu33Zn3
|
Cu11Zn
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A11B
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[
"Cu",
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[
0.9166666666666666,
0.08333333333333333
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[
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[
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[
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -119.932216 | null | 1.68103 | 0.733465 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:32:29 |
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PO_3800601476492560363229598
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1447841510714275896486827
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
] |
2023
|
[
0.8089789253415741,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu22Zn6
|
Cu11Zn3
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A11B3
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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 | -87.550834 | null | 0.668577 | 0.238195 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:54:05 |
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|
PO_4265842052866194210194705
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1448552654200204953261036
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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1,
1
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] |
[
3
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2023
|
[
0.8089789253415741,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu184Zn19
|
Cu184Zn19
|
A184B19
|
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[
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[
0.9064039408866995,
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true,
true,
true
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[
1,
1,
1
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8061615400326730677418105090422126092575521052193955361629001803985630305031331767577290036287713446034464378628462556486468942398974259495518560052982763
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -607.808039 | null | 2.081021 | 0.678465 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:57:59 |
4805708435721548651290694753061468673518449757986164258622291404134828412789562387106096585706779767980439026605888304245667563910271579489146954791980011
|
PO_4805708435721548651290694
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
1471587275207968036412643500671270799782127448161814549947428472591744376780005214552897172229686270097332310439397472940297438977160583096536045431597350
|
CO_1471587275207968036412643
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu28
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 28 |
[
[
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0,
0
],
[
0,
7.305971123330001,
0
],
[
0,
0,
7.305971123330001
]
] |
[
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[
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[
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[
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[
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[
5.4718383495600005,
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[
3.7357779492,
1.91093752355,
1.92232012082
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[
3.68517804446,
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3.5648008605
],
[
5.544557852900001,
1.5123984495399998,
3.49905061825
],
[
5.4829087324,
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5.61597028905
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[
3.7001907959500002,
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[
3.65506258139,
3.6129083415700003,
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],
[
5.38536024422,
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],
[
5.18617802142,
3.6520409807200003,
2.18846969297
],
[
3.2787806919999998,
5.48665001379,
1.75936006367
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8126609781273256364240471831830432231448278732005887306378799592152661638835639064682859628103335872927362268430286109223348811367857382294785631073485125
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.9289636411970336, -0.8175072978201283, -0.3849529363166374], [0.4163466341570025, -0.3012110405131432, 0.8806803591472896], [0.18913866054367182, -0.8693093932279109, 0.232377950158957], [-0.7687473330313954, -0.5712114458127607, 0.9878964372968988], [-0.04875173725494239, 0.541683855480261, 0.03607002235855933], [-1.1788960631398169, 0.06429817657301673, 0.03490222678116553], [0.29597061570943545, -0.9402034807966257, -0.1396577581065434], [-1.0294825068411488, 0.05358798446119017, -1.1985213023345482], [-0.4260324983119077, 1.0524414398836317, -0.8171432294498973], [0.3823309241417669, 0.5194366041106593, 0.4012377967924121], [0.0542811541830426, -0.3688927903575167, 0.29921277824376746], [0.06732796589138057, -0.5044295824767268, -0.29709058874667177], [0.1908119352283215, 0.5496758761160401, 0.13370205208392122], [0.4056277002905235, -0.3418278037326959, 0.8686085101931298], [-0.47751269146013564, 0.7647364103085105, -0.12506571270817093], [1.0166131013301694, -1.0051871137785662, -0.374236573554468], [-0.6153423944025949, -0.25894774209376004, 0.42145079043230455], [1.35704633808537, -1.1047454148526366, -0.46949958776901823], [-0.10393174950460075, 0.035891073498615235, -0.7982204159525328], [-0.503923589148609, -0.7410714520226276, -0.49868470700748707], [-0.20849804755279636, 0.4851365299587885, 0.7361236188893456], [0.026895807961252936, 0.6844037988194684, 0.8616212771215196], [-0.22574295837775385, 0.9071802170448732, -0.37440883754320725], [1.0345342125885362, -0.6075545194489934, 0.33156292688728195], [-0.8914676843884024, 1.0128695734554767, 0.19498072375581224], [0.12312195785015745, 0.5956405362994394, -0.20871607719824548], [0.8019644580480874, 0.9146724150028775, -0.16014380302410908], [1.045283485485868, 0.25044304325865824, -0.5740843977682425]]
| null |
[]
| null | null | null | -97.46915 | null | 1.811758 | 1.045899 |
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|
MD_7964639482890510039065165
| 2025-04-17T22:26:41 |
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PO_3459651847735091371730916
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1475460924238280712104805
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 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
|
Cu30Zn6
|
Cu5Zn
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A5B
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[
"Cu",
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[
true,
true,
true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.643129347117535, 0.17881207719482886, 0.6308235276712069], [-0.3622408292878706, -0.24309482714198835, 0.5167564849783931], [0.18052597532756928, -0.1103908777510312, 0.16872614920935902], [-0.6123624845078363, 1.0917952766663375, -0.2828086185280301], [0.7025835631713753, -0.5768498775635854, 0.5419286246105294], [-0.021146818725117884, -0.07621010283912304, 0.18377173740793462], [-0.29481876097876086, 0.6296927559958705, -0.4392685432974279], [0.7366527521562494, -0.31586787774011615, -0.5792934550993738], [-0.26348882652527245, -0.4093069505574775, -0.931283291505102], [0.4913447184246076, -1.5332662279153186, 0.7068834780186527], [0.4069955277831996, -0.4687385408933939, -0.5182158437844889], [0.0241380414788386, -0.007912830623045278, -1.1036454964290148], [0.35580998318884516, 0.37855654301535985, -0.1596810042483916], [-0.4222138941913764, 0.18608213174048874, 0.22859482727789743], [-0.1179967185195172, -0.3903250016609937, -0.3124297970573971], [0.12362075208620853, 0.38469891121085475, -0.36624558136041263], [-0.25693559586111275, 0.4162345340091064, 1.404060008827062], [0.2196237301210448, 0.030897988929485413, -0.042555890089809006], [0.5075935834400487, 0.3356916061875439, -0.45177285199645256], [-0.20906677582606698, -0.2893047706765179, 0.759455362056712], [-0.015008050075656322, 0.8361843137455005, 0.08061491874222973], [-1.2176652308025329, -0.250466697418306, -0.9805641620269482], [0.9190751740225365, 0.03216194380805608, 0.9625186093199992], [0.06635197469547857, -0.20724386287060195, -0.029310074907912514], [-0.5780346424294223, -0.7445866658346328, 0.2587297124483109], [-0.23870903741077226, 0.07017417836204314, 0.1520880190014533], [-1.364656292620751, -0.06382972136781824, 1.018010239411974], [1.6236251177698493, -0.037601886306184225, -0.13030870861618818], [0.005140151735635598, 0.276571633693944, 0.17297875573734084], [0.19800177131952365, 0.6215948058625382, 0.14373501532061447], [0.26178881235580354, 0.3271915353401993, -0.17340093106496757], [0.15385796720814174, -0.14294311519327565, -0.1670456754326426], [-0.4465627662235974, 0.0760599503474458, -0.3169878507773525], [-0.05114697802971136, -0.3882166961271696, 0.1344250466157643], [0.16565367955945676, 0.3166150406524689, -0.4022179017552094], [-0.02720022671150266, 0.06713976105592212, -0.6770653528991747]]
| null |
[]
| null | null | null | -112.069896 | null | 1.758411 | 0.801275 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:41:17 |
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PO_2096635517167862467163001
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_1484512454836711261348737
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.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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[
"Cu",
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[
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[
true,
true,
true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -334.66136 | null | 0.433684 | 0.194754 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:43:13 |
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|
PO_3109245484485298509025748
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
1491646126538255520576698471504217465180354084649277010869009824769600461835419760247804981609725692854561045137632981611197861059878851150763122043853851
|
CO_1491646126538255520576698
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.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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[
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[
1
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[
true,
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -345.366604 | null | 1.140548 | 0.565698 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:59:53 |
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|
PO_1316076602520260133408157
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
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|
CO_1513873884026150158119274
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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']}
|
10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu25Zn3
|
Cu25Zn3
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A25B3
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[
"Cu",
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[
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[
true,
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 | -93.757689 | null | 0.257104 | 0.13606 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:55:53 |
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|
PO_4277460597938172616993373
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1515903111033420729619395
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.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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