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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cu24Zn12
|
Cu2Zn
|
A2B
|
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[
"Cu",
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[
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[
true,
true,
true
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.24981209426109674, -0.3730368962836359, 0.1958420436995087], [-0.1451686630836149, 0.6156658393247353, 0.5991768331667829], [-0.4764204863494423, 0.17745710522370042, 0.19018767110196477], [0.33331796268897507, 0.563469850736731, 0.7391852899011478], [0.5443464911032223, 0.27637674398728074, 0.8124473645389505], [0.3551677213323216, -0.023212958148265524, -0.4573166671086862], [-0.27916279261710003, 0.18324003303672143, -0.5393667762765021], [-0.24229469948085897, -0.30061094476729616, -0.1094657944204581], [-0.23347066949051215, 0.4604169046851315, -0.44187564306730304], [0.16884801955363127, 0.5975153855619572, -1.0546911561544805], [0.5338718121461498, -0.3640097490528353, -0.362053652894136], [-0.39141772099254885, -0.8223954813334289, 0.5083248055056823], [-0.16942806068586388, -0.0036427405857585617, -0.2850609059031885], [0.22808266329943674, 0.3672858501640532, 0.03303097706468114], [-0.2830626436338127, 0.49719243806622904, 0.6552793576427048], [-0.6558414010447706, -0.6848203177176142, 0.08292891262081718], [0.6929727752623088, 0.921434419336972, -0.05713199464146234], [-0.923397200366876, 0.3477470000741226, -0.15406005600687173], [-0.0031727427179743537, -0.14565871556501353, -0.09965600303783304], [0.8585642340974745, -0.5006634288841102, -0.3478827543816664], [0.5479084990136612, -0.03618212250645535, -0.11432003935687268], [0.3720866161308293, -0.4376477191406929, -0.41859892153216094], [-0.14246180446652948, 0.08177808633186637, -0.4271817819382727], [-0.4990256354389322, 0.5556608927277912, 0.06501602889624075], [-0.1527127973486719, 0.0037568976171022087, -0.22190275698102252], [-0.17507266308703154, -0.3625519329093252, 0.22855368960894473], [0.735869593783563, 0.8385502439311409, 0.362541648492087], [0.16836002395568028, -0.9709482319092625, 0.19668793701734788], [-0.6974927766384829, -0.9219573819535327, -0.3380210266919886], [0.22181482521363619, -0.5321774544061618, -0.0814587551766213], [0.4492089467789777, -0.27959679502455065, 0.6873533696833746], [-0.5101975978847525, 0.20499466082061496, -0.00814782955693738], [-0.03544010180272163, 0.3583615471056342, 0.039121923173985225], [0.6056606440145851, -0.2348827199773124, -0.036056138395287804], [-0.7186817614742773, 0.4154678307040011, 0.20835869369921917], [0.1676570840374516, -0.47237459660794767, -0.04978789229168767]]
| null |
[]
| null | null | null | -97.041919 | null | 1.22389 | 0.726256 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:42:12 |
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|
PO_1180762850788979509818853
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
10000225061245206801443697711488050304058505246093946711621978710436250428457876543493743590349807014744173882935736960046801526407662534469895798148299001
|
CO_1000022506124520680144369
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu32
|
Cu
|
A
|
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[
"Cu"
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[
1
] | 1 | 32 |
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0
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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 |
[[-0.308144794615115, 0.20688596515071372, 0.5215968459515362], [-0.41193461916182905, -0.32470887701890594, -1.0141021608614709], [0.014398184133433047, -0.42102193023347295, -0.46869071835323645], [0.46113475700835554, -0.2625436885810849, 0.24101583219729297], [-0.2727900534754702, -0.17052489378431432, -0.27416096629331776], [0.40155249995990006, 0.8428974670977136, 0.526976624608821], [-0.21179677438193822, 0.07191892974649808, 0.4019535922321886], [0.444231803056567, 0.06205771627768217, -0.41540458153798643], [-0.14309378190581482, 0.3038227682707756, 0.21717089660974212], [-0.43054375793342936, -0.22847192849190137, 0.3980275159515185], [-0.41697398360853066, -0.3692260054760333, 0.11430409851015354], [-1.0502215484227733, 0.12783067828265196, -0.7823546454792135], [0.3697407405588035, -0.3042619128868453, 0.24377565556315495], [0.3864076671349761, -0.16253184470681134, 1.3858992706470457], [-0.9336523070159137, 0.16773987359621884, 0.5872885610603245], [0.189664708485404, -0.013624795957122932, -0.5664765001163089], [-0.6483574306205568, 0.4185007053475364, 0.1296489632503598], [-0.12972609637964605, -0.18873294028362614, 0.7308256013491042], [0.08596795791469537, -0.2266706128126365, 0.07764272216039962], [0.7224273462324174, -0.6990714346845415, 0.9274554314090565], [-0.4019237674221979, -0.31486360439680916, -0.07503099440276725], [0.2725010613510777, 0.4768627162906835, 0.5990066260614914], [0.04675296076470474, -0.29268782972701274, -0.5225584389633047], [-0.33839589370031975, -0.24472902104113298, -0.11145171538914805], [0.26731000175011316, 0.8322844627287879, -0.42826370263172786], [0.19502803207510783, -0.40125065231395984, 0.21232076544022283], [0.10451898972890004, 0.3704508795690989, -0.5278497716323414], [0.958813133789088, 0.13816188961925208, -0.7299642814054078], [0.054814915437703435, 0.0605587624652194, -0.39705769540595937], [0.3804699588425207, 0.001951982391803995, -0.11250998192295539], [0.05139071871825591, 0.9087563039866222, -0.32609470224174886], [0.29042782903892567, -0.3657616995293569, -0.5629376321446558]]
| null |
[]
| null | null | null | -115.86001 | null | 1.44791 | 0.735616 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:04:44 |
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|
PO_5192104630661019122532593
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
1002471890808069234860156840931706709056480894538314250522916351791476540017252348174359937765367706860395473913423012303646530949828271537927159968588093
|
CO_1002471890808069234860156
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu11Zn17
|
Cu11Zn17
|
A17B11
|
[
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30,
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30
] |
[
"Cu",
"Zn"
] |
[
0.39285714285714285,
0.6071428571428571
] | 2 | 28 |
[
[
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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 | -54.179012 | null | 2.234085 | 0.967004 |
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MD_7964639482890510039065165
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[
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[
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alpha_brass_nanoparticles
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[
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53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"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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Cu28
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Cu
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DFT-PBE
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| null |
[]
| null | null | null | -93.261061 | null | 0.516625 | 0.295228 |
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MD_7964639482890510039065165
| 2025-04-16T22:05:23 |
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PO_8853280418399884018611598
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[
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[
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CO_1005847317017981894262826
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alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu96
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Cu
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A
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[
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[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10630896986641456497483418152609242508235879299735191874180709372508612606076542916695487225719758476408119975338800491249040580976607986460151992206518667
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -338.929986 | null | 1.697348 | 0.680076 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:54:01 |
10384977386879837060694279743131641596583374408707554769331757054881106561386219872733251636039380068150067108143593566786627285584271717912464140364473943
|
PO_1038497738687983706069427
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
10061550421952128018228653119210373567696804310268110394332711715090140868420899332351205874694649083565562407727772414309893640925454082372264196128144383
|
CO_1006155042195212801822865
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu32
|
Cu
|
A
|
[
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29,
29,
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29,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
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0,
0
],
[
0,
7.52600291993,
0
],
[
0,
0,
7.52600291993
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[
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[
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[
3.74078925539,
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1246525816395489287079570028853052799660036931297987765476504307147201180966104790940967236549836457944981523288341416463652861663420298551547326132474002
| 1 |
VASP
|
DFT-PBE
| null |
[[0.6045303865601105, 0.42150581206452864, -0.1425939592280399], [0.31900256811430927, -0.21215981431044553, -0.19882503891943887], [0.21012967034763144, 0.7119557526005164, -0.23807294620459166], [0.33630661433838627, 0.5854944444731263, -0.13995497776472643], [0.22083472025083895, -0.5608987464271894, 0.154826759311977], [0.2943590475282148, -0.19634598014417887, -0.8808104570253524], [-0.7249866234621353, 0.4369648338360786, -0.12897276281695036], [-1.0407783965146888, -0.15599404066850892, 0.4595658691586732], [0.3570358857236346, -0.3538538870301459, -0.3890435632731182], [0.7989007301528376, 0.5357487182921151, 0.43908496644972667], [0.03864215510982476, 0.026409869246749568, 0.30924471303873696], [-0.11557268137648137, -0.0890471124358024, -0.8139262637377987], [1.1122782362587318, -0.6359456816766758, -0.031014202844276695], [0.32996267156502324, -0.14714995606454767, 0.3686295092762196], [-0.25154861811176116, -0.5686948489145814, -0.3776278601387534], [-0.8443902502598336, 0.25338284392618815, 0.10899888187784536], [-0.16602391858003077, 0.6888497523915278, -0.37535089016222334], [-0.09658096228362126, 0.3490937445114605, -0.9869754677332211], [-0.3869655967701466, -0.49011161679775145, 0.7519765338411174], [-0.6554835033248825, -0.42317291609883545, -0.30970288382669725], [0.07785612381809158, 0.4127897684551826, 0.25177693217444846], [-0.0590202136463897, -0.5287846251592907, 0.7812043334111246], [-0.6456063490093473, -0.12717504668371885, -0.16109511161863949], [0.5280508319893475, -0.1504317136052466, 0.31222359449177184], [-0.7009375421924068, -0.4726605034071687, -0.002906890532367751], [0.06175278330657053, 0.7036377159382874, -0.8758574816834515], [-0.016081229014458992, -0.05664297060178753, 0.9112934697192779], [-0.16371198158489092, -0.3361729169142901, 0.5554454341866515], [0.11031117351743538, 0.05799588568946832, 0.44715257755220633], [-0.6178944725402459, 0.41216293322451636, 0.659008487333264], [0.5534677407517521, -0.20699497997343833, -0.282387985862989], [0.5321604851177189, 0.11624476804299555, -0.17531691799643798]]
| null |
[]
| null | null | null | -115.452018 | null | 1.281621 | 0.785177 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:54:28 |
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|
PO_9693988151556010770093581
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1008134016565405620981922
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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[
3
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2023
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[
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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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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Cu25Zn3
|
Cu25Zn3
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A25B3
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[
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[
true,
true,
true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.12803379552310576, 0.029147066894687573, 0.4734328631417549], [0.03913477869553293, 0.12145382537412686, -0.28898698218385854], [-0.11895985419387149, -0.029568213780590494, -0.3547326904831472], [0.1558947960421606, -0.09141869905092359, 0.306809877257601], [-0.014780764454692842, 0.08851592228545112, -0.2044490724861302], [-0.06445809926107021, -0.01575675565059484, -0.04423790652911113], [0.07839811260654296, -0.1562228689520581, -0.032205138360456374], [0.11592389422516473, 0.09177916787512133, 0.10228110053787502], [0.12379095919150018, 0.020873767447444562, -0.1373967289767325], [-0.14577184415463337, -0.07428485993213828, 0.11221687603166765], [-0.08863316464196622, -0.0602929102796128, 0.18807987978900256], [-0.05198001582600285, 0.15122104262827588, 0.08532569605817188], [-0.02880099625462327, -0.10715591430876592, -0.23373086524663778], [0.04244481838363681, -0.01056106806187314, -0.28559569559957315], [0.04152693414513045, -0.06850707432773635, 0.10683606893265894], [0.054722869903421845, -0.13800505225637003, 0.16728890190032525], [0.0033789452835995917, 0.004521029817897977, 0.25971701650317486], [0.11653067484221658, 0.25516359077097667, 0.03961608942227913], [-0.20749788797638466, -0.16309388810887715, -0.05410374798568422], [0.15679211144619065, -0.19371574043551776, -0.108024947565391], [-0.19445467581408005, 0.18511385385751536, -0.029291048736021903], [0.20554693402630447, 0.23345061487689775, -0.11528368925208889], [-0.07138208316666579, -0.026397013725201864, -0.18316598523260663], [0.07440775871813436, 0.01970288654487931, -0.1119417678705467], [0.087192832007761, 0.16533589106679744, 0.18931400985758254], [0.036877863332617306, 0.06264187117681003, 0.08859716918163263], [-0.1313037259839808, -0.14357612107428483, -0.04331385164026188], [-0.08650583293625148, -0.1503658933349223, 0.10694199843021206]]
| null |
[]
| null | null | null | -94.761707 | null | 0.491305 | 0.238932 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:53:17 |
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PO_1177631531274831561748091
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1008955638575209671690075
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
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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
|
Cu30Zn2
|
Cu15Zn
|
A15B
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30,
30
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[
"Cu",
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[
0.9375,
0.0625
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.06293497706809777, 0.05935805675266347, 0.26775583123738766], [-0.11768407223547693, 0.009525941466851687, -0.08214215470209746], [0.01380888702568611, 0.01380888702568611, -0.19380110109859455], [-0.05484576868941793, 0.05484576868941793, 0.2744900676449391], [0.013783175982590695, 0.012907972075622729, 0.21649469617633268], [-0.017007855007617787, -0.0035121284868338478, -0.29066797018143686], [-0.002720742580356938, -0.002720742580356938, -0.29173857801593], [-0.011349882864040508, 0.011349882864040508, 0.21271465862044459], [0.05484576868941793, -0.05484576868941793, 0.2744900676449391], [-0.01380888702568611, -0.01380888702568611, -0.19380110109859455], [0.11768407223547693, -0.009525941466851687, -0.08214215470209746], [-0.06293497706809777, -0.05935805675266347, 0.26775583123738766], [0.011349882864040508, -0.011349882864040508, 0.21271465862044459], [0.002720742580356938, 0.002720742580356938, -0.29173857801593], [0.017007855007617787, 0.0035121284868338478, -0.29066797018143686], [-0.013783175982590695, -0.012907972075622729, 0.21649469617633268], [0.12604478922924436, 0.12604478922924436, 0.038931147234217235], [-0.009525941466851687, 0.11768407223547693, -0.08214215470209746], [0.05935805675266347, 0.06293497706809777, 0.26775583123738766], [-0.012574756957106135, 0.012574756957106135, 0.1761900650199583], [0.0181638235051877, 0.0181638235051877, -0.29457861983624967], [0.0035121284868338478, 0.017007855007617787, -0.29066797018143686], [0.012907972075622729, 0.013783175982590695, 0.21649469617633268], [-0.05935805675266347, -0.06293497706809777, 0.26775583123738766], [0.009525941466851687, -0.11768407223547693, -0.08214215470209746], [-0.12604478922924436, -0.12604478922924436, 0.038931147234217235], [-0.012907972075622729, -0.013783175982590695, 0.21649469617633268], [-0.0035121284868338478, -0.017007855007617787, -0.29066797018143686], [-0.0181638235051877, -0.0181638235051877, -0.29457861983624967], [0.012574756957106135, -0.012574756957106135, 0.1761900650199583], [-0.21117405291816724, 0.21117405291816724, -0.14509101573346672], [0.21117405291816724, -0.21117405291816724, -0.14509101573346672]]
| null |
[]
| null | null | null | -105.064086 | null | 0.332025 | 0.239988 |
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|
MD_7964639482890510039065165
| 2025-04-17T00:11:48 |
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|
PO_1647437900530576314996774
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
10104109504742349751277911223324594466375869233094477080657983850948489412764552854579670469594587736909866266624087493442513291652056248541598918929952268
|
CO_1010410950474234975127791
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures 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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Cu24Zn8
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Cu3Zn
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A3B
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VASP
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DFT-PBE
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[]
| null | null | null | -97.504827 | null | 1.843491 | 0.848388 |
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MD_7964639482890510039065165
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PO_6638814584335858534752356
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[
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[
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CO_1010740086589960619025181
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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",
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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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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -113.132661 | null | 0.950917 | 0.321239 |
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MD_7964639482890510039065165
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PO_4041886008622945750335878
| null | null | null |
[
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[
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CO_1010798155747488927414177
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu32
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Cu
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A
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VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -115.584964 | null | 1.23159 | 0.701082 |
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MD_7964639482890510039065165
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PO_1853842206546882558238317
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1011720337587091944918768
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alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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2023
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu20Zn12
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Cu5Zn3
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A5B3
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[
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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -80.324259 | null | 1.914126 | 0.73506 |
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MD_7964639482890510039065165
| 2025-04-16T22:43:09 |
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PO_8774490964953916178427925
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
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] | 2023-12-01T23:19:41 |
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CO_1014573429679165236678160
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu25Zn3
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Cu25Zn3
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A25B3
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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
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.024282023320172926, -0.07656800055901122, 0.19107573053048044], [0.07433473935574338, -0.032657138498073786, 0.05973395220271845], [0.01035589393797172, 0.008186910342442413, 0.21000111513215436], [-0.056036189984735696, 0.09232269932615843, 0.16822169854382693], [0.15770279659263028, -0.13344802697813848, -0.04944902074369008], [-0.17480989622659637, -0.04128319345658591, -0.18381493196033494], [-0.1560727164603809, 0.12632812492415585, 0.0857159896923603], [0.12455303450884832, 0.051723933836772505, -0.192536631999162], [-0.10028180982677545, 0.07699017588663797, 0.10334708038461098], [-0.07923577839059161, -0.20799102578295475, -0.03008397730508454], [0.07260901414317905, 0.2345299644660433, -0.11115192462665549], [0.0783580033793141, -0.09222294047894822, -0.06431720274490733], [-0.1530778941606268, -0.10397494405700104, 0.005065075489796983], [-0.07668010070690724, -0.10862607175296182, -0.0596629897237751], [0.12206883352496921, 0.1836097578364335, 0.002371072394259278], [0.1800199819994515, 0.011217213881668162, -0.2660686725894665], [-0.08443198020017521, -0.025776863365740425, 0.00598604505347479], [0.01000622375187406, 0.12618105775765007, -0.03446513904854345], [0.007464944252323127, 0.009648840252847776, -0.048229803080105445], [0.12227092232369917, -0.12446715962490962, -0.12338986691921168], [-0.11681915274574714, 0.1991289434488267, 0.05348873983484187], [-9.57993465735206E-4, -0.17144792023143973, -0.2412657435361804], [0.03626388362349877, 0.018009043025753294, -0.1207837955910603], [-0.07062772116224628, 0.0502717741227434, -0.08607697273741993], [0.06393976463226662, 0.030765834167974973, -0.1069440553136597], [-0.048213862233386286, -0.06587889150252292, 0.1371617300428404], [0.019100733915584665, 0.004299914847277399, 0.35723077543029785], [0.013912759639791591, -0.038874068718545415, 0.3388417231875943]]
| null |
[]
| null | null | null | -93.805725 | null | 0.357767 | 0.198613 |
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MD_7964639482890510039065165
| 2025-04-16T21:55:11 |
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PO_4390196914022503016699567
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1015528308786952026172051
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu68
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Cu
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A
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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 | -186.463803 | null | 1.248628 | 0.477238 |
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MD_7964639482890510039065165
| 2025-04-16T21:57:37 |
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PO_6466252699280328531999683
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1015759277334980906449875
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu19Zn5
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Cu19Zn5
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A19B5
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[
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[
true,
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[
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.17928310350433688, 0.05148173581081369, 0.516549768191906], [-0.13078384869259146, -0.461558474998568, 0.28152358059412114], [0.2009138040605105, -0.22160965108973477, 0.08943174964050984], [0.09311511367435917, 0.3309417480860967, -0.12736376574003921], [-0.4693129255961455, 0.4076136212592134, -0.3542709201491535], [0.33649687605729234, -0.25792804212459586, 0.19481103087138252], [-0.008682105032460127, 0.1703881110350467, 0.3428248779839362], [-0.5301786779159241, -0.15442206749365517, -0.468418695517287], [0.70113243189907, -0.23157010918489898, 0.28418775887966813], [0.038494059501595165, -0.5231935017277615, -0.7789217070051135], [-1.2375619786123517, 0.2624876385071369, 0.49067571708326485], [0.9789263685817702, 1.1739981094301402, 0.04425281893410648], [-0.45273958721684027, -0.8894915336160888, 0.9535721947645184], [0.7853726077177534, 0.20000466157665656, -0.34066155081788785], [-0.2551995862313102, -0.23486163692197415, 0.308044007326181], [0.6916445427759995, -0.09079494914542881, -0.12602473461562994], [-0.642523594942207, -0.5505917034710989, -0.3177329568062576], [0.2935368083700234, 0.24854299717390702, -0.24881090624296126], [-0.4173987300404669, 0.43067848379924933, 0.04855581910655533], [-0.20307507434311117, 0.43240060946578035, 0.22761163698992873], [0.20764084137599517, -0.3213499863489208, -0.3026878828285439], [-0.29431893830098593, 0.9596754821745082, -0.5691987853592515], [0.016714749116330044, -0.2887447841578997, -0.29567391027211437], [0.11850168340591118, -0.4420998433630951, 0.14772382654643737]]
| null |
[]
| null | null | null | -72.902603 | null | 1.529224 | 0.714636 |
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MD_7964639482890510039065165
| 2025-04-16T23:57:50 |
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PO_8587651868046679432064463
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1017472957083536061479614
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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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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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Cu28Zn8
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Cu7Zn2
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A7B2
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[
"Cu",
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[
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[
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| 1 |
VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -107.24727 | null | 1.106123 | 0.589678 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:03:17 |
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PO_1056079313804276637049186
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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|
CO_1019418093309878810927194
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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[
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2023
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[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu26Zn10
|
Cu13Zn5
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A13B5
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[
"Cu",
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[
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.15561403145155867, 0.020363146131569598, 0.07302913258735814], [0.2380559769161487, -0.023254095817218188, 0.6926354463768969], [-0.1626840540819362, 0.07884702741898893, 0.2891700448106979], [-0.25459589093942986, 0.4251259269323633, -0.12475306642413064], [0.25986459789054256, 0.035552201950617646, 0.19734871082490008], [0.4796677910923934, -0.6138794360504658, -0.30462392437362873], [0.16523201845269195, -0.1472389162736578, -0.36640858937363757], [0.28822902063340566, -0.07823510459331802, 0.4400126208846092], [-0.48243172822515057, 0.510093725270647, -0.08463406899890519], [-0.6840654414923327, 0.38189280796742103, 0.1114301181129479], [-0.46517293343692157, -0.28760578494877276, -0.0887000133540143], [-0.529455683384081, -0.15079166820858242, 0.26011759455460143], [0.38765465272510374, 0.13975803117461552, 0.2597190733866225], [0.7448766864007491, 0.6394845496483288, -0.20072302812074252], [-1.3754168783770446, -0.13860874754825042, -0.3395816870078804], [0.19398364950457203, -0.4040418431523983, 0.6093357805146438], [-0.18015367942354768, 0.4353337252621054, 0.1824959554495401], [-0.7927717316997523, 0.5684845325820609, -0.324624544797553], [0.29890373150576055, -0.4016358037395292, 0.28676503383955265], [0.5915288262876205, -0.08775796073499825, -0.19055276791391967], [-0.1810340255391347, 0.3568857332319573, -0.37785000355109777], [-0.09584974021798763, -0.02276095801064811, -0.3958616176811606], [-0.25612107001584994, 0.18085713356263824, -0.4554078792692825], [0.3233009402990009, 0.14836505996123703, -0.31337390655986075], [0.2419619985832043, 0.05332676026334074, -0.29965757928931813], [0.1949848375227075, 0.25743696120147336, -6.952266053000529E-4], [-0.1430320754023858, -0.006934782543695646, 0.4904175782105869], [-0.30125886305330063, 0.08241469175890886, 0.058840750565583695], [0.423635714874553, 0.07108692039193042, -0.07838371442240952], [0.15355766222478728, -0.5284308412062978, -0.045112081994355284], [-0.01202402641400232, 0.39082276745532096, -0.5086107123049033], [0.5384206098905908, -0.824509443296734, 0.13159683187526852], [0.9051922391927356, -0.22539585929596576, 0.3440749488992353], [-0.46037988078307407, -1.0139103564799792, 0.1064190358136513], [-0.34620588015098336, -0.31766765075679526, -0.10366589731899414], [0.44922180230052533, 0.4965275504917816, 0.06981576642129304]]
| null |
[]
| null | null | null | -103.513034 | null | 1.423482 | 0.621326 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:47:35 |
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|
PO_5751065543875987978025134
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_1019716828722790231102620
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu26Zn10
|
Cu13Zn5
|
A13B5
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[
"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 |
[[0.42206168481625156, 0.18861106993935386, 0.1379407746486315], [-1.1686044468095838, -0.05646607862529106, 0.004156961447666885], [0.5528316495455715, 0.1962817025364403, -0.22252804954910302], [0.11638874988432987, 0.2273699531848318, -0.2003589597505114], [0.6953376770062252, -0.3904936661036996, 0.6868386346006043], [-0.26704672066881613, -0.7068227999569475, -0.8358305297925077], [0.06426115267095933, 0.19142591493744002, -0.2611758610884088], [-0.11328182743667979, -0.004998740998610809, 0.1276481298766745], [0.6253105658106878, -0.40786970324844374, -0.2088780567697466], [-0.10846306373973688, -0.09808608674642692, -0.2828569552890494], [-0.35006562194046725, -0.22852283635723025, -0.5857217300940898], [1.1414684977058196, -0.07346879142428976, -0.14239804107965284], [-0.5047514847362814, 0.2739938445131976, 0.37301787011174525], [-0.05292515377019034, -0.4864328807516593, 0.3998519715695692], [-0.2700060617290985, -0.5894436606925822, -0.10202296166519703], [0.36765763184721295, 0.3799655081769886, -0.16995976505707708], [-0.3977956023427978, -0.002282112185149138, 0.24478198578990953], [-0.7410606533845275, 0.8326845265593525, 0.7830272463665896], [-0.17931498519777517, 0.23627780117566968, -0.17913912166300255], [0.2546869080319876, -0.8228284552991556, 0.6411398266028117], [-0.6414658426292615, -0.09298398735457254, -0.5937867700922599], [0.2753349325210545, 0.3656177176880226, 0.37375166328168846], [-0.1844330254363487, 0.757974405974416, 0.28474980228173397], [-0.06481599698095841, -0.22873778067750794, 0.22477108094874715], [1.0330074908495304, 0.5373674855654025, -0.07381897583124934], [-0.060328905739946384, 0.13950606295228044, 0.14725999932899606], [-0.7699922617380754, 0.032928132892299476, -0.3916717460983316], [0.25486482845020797, -0.015980955946386866, 0.46366472364894445], [0.342982743788542, 0.21025205491276566, -0.23771607692642724], [-0.9426182619641472, 0.33609475534328004, 0.2531946390907297], [0.6967677252231922, 0.7562743918049472, 0.37479861695653377], [0.13636571614860632, 0.1857957107204058, 0.5856857346337562], [0.1785616516350795, -1.0735424929520396, -0.8090195682734697], [-0.40891974224846056, -0.2175087397160159, 0.052680898860783885], [0.21643504655635132, -0.02380894012721727, -0.8280627094525205], [-0.14843499399845655, -0.3281407870512821, -0.03401776689868321]]
| null |
[]
| null | null | null | -103.438222 | null | 1.362228 | 0.713664 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:49:27 |
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|
PO_1528357719416207786255438
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
10221622086461861060047526070656684648326706686301211814615609800849623668209211461525892123328027064259601749889218131321699636291347769125201839055127874
|
CO_1022162208646186106004752
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu20Zn8
|
Cu5Zn2
|
A5B2
|
[
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30
] |
[
"Cu",
"Zn"
] |
[
0.7142857142857143,
0.2857142857142857
] | 2 | 28 |
[
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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 |
[[0.06475891846528659, -0.1479228300199959, -0.05510287912037209], [-0.0035568657018198715, -0.20217210250960016, 0.4889829020058627], [0.10410709881851148, 0.048571759953274486, 0.4516818349038948], [0.11766710294703395, -0.056764840946059804, 0.10405876205749208], [-0.13550902419266705, 0.054178824231522836, 0.3021155550092399], [-0.0887807460293339, 0.10260403123915345, 0.2620346099277957], [0.1567890261210192, -0.09523987427576436, 0.052237126256957006], [-0.012821068749960224, 0.022082186472929123, 0.09226973457738188], [0.08997785219585648, 0.03279083592216995, -0.04609475806146209], [-0.025948098912755894, -0.10514273963439484, -0.12494075703872719], [-0.12035390695050495, 0.07600801404039306, -0.03978783919015651], [0.17271804576035332, -0.18369100473261502, -0.10230372625579899], [-0.15401069080412852, 0.06409197400739149, -0.26357572985093497], [-0.18258800098382166, -0.047340715209865956, -0.1798960547717316], [0.20916499201069144, 0.07911185116287171, -0.04470121952569053], [0.16410690320683652, 0.03479783994619814, -0.19816066556585332], [-0.16260692095264995, -0.04024806686156446, -0.06266603955731971], [0.028892013347181045, -0.06776813894917409, -0.10786399643561369], [0.10029517956918507, 0.13541286489149018, -0.016339882107998877], [-0.02734112322766554, 0.09223219645446257, -0.034130895488303045], [0.06718912625866533, -0.17781500294358862, -0.5585004203272489], [-0.16281106663482756, 0.14014781058794204, -0.7147304883713738], [0.11395494254491778, 0.11788770369679263, -0.6385774640479225], [-0.08172306469964218, 0.2605449120908473, 0.49840445663774696], [-0.12016570211504651, -0.036478827943776444, 0.553804555416302], [0.06560275489967815, 0.10878290911584385, -0.21547191088199705], [-0.14460199169379193, -0.005443027823299601, -0.09144389587315711], [-0.03240722715918634, -0.20322111306789312, 0.6887006283415744]]
| null |
[]
| null | null | null | -81.536219 | null | 0.746317 | 0.316229 |
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MD_7964639482890510039065165
| 2025-04-16T22:44:42 |
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PO_1250880886330056343285560
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1022252024499448987776895
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alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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[
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu24Zn4
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Cu6Zn
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A6B
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[
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[
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[
true,
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.15954679260343352, -0.04101785549184121, 0.10680572990180635], [0.003957957974108363, -0.09600812024345538, 0.11286685120111976], [0.12019192737900383, 0.09183573216993125, 0.14800767646221075], [0.03710772005789033, 0.08117079149395262, -0.15776296043347354], [0.03074012312487956, 0.041696112808698296, -0.009433895932570097], [-0.14325576147731595, 0.09671877347461269, -0.05902175630897543], [-0.22596870133613162, -0.10278606542426899, 0.24041470800972214], [-0.01165018784739497, -0.008032129863008008, 0.13122196486693735], [-0.0019308993364657535, 0.13279805180868637, 0.13334209748058537], [-0.016433984525728102, 0.05493781422369952, -0.032867969051456204], [-0.07906300018099041, -0.12690405228949317, -0.04307988114809359], [-0.0524587554484395, 0.1822450156689288, -0.08315671246264257], [0.10752769599192565, -0.11505794629371112, -0.18613406804754146], [-0.015579863674098375, 0.035979005266001556, 0.03092987062292373], [0.06808592744183344, -0.12508268199661388, 0.03708612278169018], [0.06551790845746326, 0.05640900010961924, -0.04910603542879723], [-0.0562768453481088, -0.08935204540691405, 0.18535605188347418], [0.011911926266106305, 0.17682769888872463, 0.34071194446235487], [0.09920194601676799, -0.2668549162873243, 0.23340999142880697], [-0.10200496393503024, 0.1367781212798568, 0.29440172785975316], [-0.05217182020749465, -0.043761223790122115, -0.30052764098766704], [0.05417213936031803, 0.10995173313496148, -0.2266407880026458], [0.018631764489524274, -0.09809482850107935, -0.23900471440636953], [-0.005756188328201769, 0.049706131174644244, -0.30781157949659843], [-0.017739077073251425, -0.0340419352791929, -0.5519754718104941], [0.02973019335209161, -0.20044380619272628, -0.13501074417747788], [0.3434326870427118, 0.04953592406935259, 0.4949859163477804], [-0.05036999030736789, 0.05084718726721882, -0.1080069498352242]]
| null |
[]
| null | null | null | -91.11981 | null | 0.604492 | 0.235035 |
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|
MD_7964639482890510039065165
| 2025-04-17T00:03:53 |
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PO_2848464330941475229487301
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1025207302309457118201508
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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[
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2023
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[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu25Zn3
|
Cu25Zn3
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A25B3
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[
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[
"Cu",
"Zn"
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[
0.8928571428571429,
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[
true,
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true
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[
1,
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1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -93.427108 | null | 0.632209 | 0.276464 |
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MD_7964639482890510039065165
| 2025-04-16T22:49:16 |
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PO_4783091917319655436953872
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1025540221856532297046224
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu26Zn10
|
Cu13Zn5
|
A13B5
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[
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[
true,
true,
true
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[
1,
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1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.07085500678320976, -0.46819346677977114, -0.5469865010082596], [-0.5843986398163996, 0.739908284432991, -0.08704782172470286], [0.233942724241744, 0.33731397300686466, -0.25810287721764463], [0.4662075458110811, -0.030386853392748544, 0.43402760427285825], [0.6191106048786591, 0.43470586158971536, -1.0739692962674237], [-0.7746187068326646, -0.15484167171697236, 0.21722077603334722], [0.272117966808956, -0.49403357931152625, 0.4544318880733805], [-0.8629186563561142, -0.11016667745523916, -0.16180267952462535], [-0.7638144123031089, -0.9284915864458018, 0.12401001727867311], [0.9017335896755403, 0.4844896401145077, -0.06573388121946477], [0.020845999520901513, 0.2541156086544075, 0.2900910143743757], [0.06027902631634127, -0.3960719340136811, -0.32531462919423393], [-0.002375186161154545, 0.33124668105720834, -0.8864046657820532], [-0.08027913251940359, 0.2432516645048704, -0.2351979373656622], [0.3520988512284528, 0.041697141250422114, 0.9690255601065872], [-0.07113885669898315, -0.27990995552945286, 0.4408929670001963], [0.09317373485261671, -0.39243793518257497, 0.9857351670142982], [-0.4041837681102849, 0.4809075775904544, 0.47803051186807727], [0.7498003511535214, -0.7226037239880521, -0.01638204821867536], [0.6686413867393927, 0.3201086571882741, -1.4138548878046917], [0.003539896413376897, 0.22392004542228885, 1.1714604294766224], [0.3537345877901832, 0.5205138968163573, -0.768907255719449], [-0.7009334284255114, 0.508242530167777, -0.44164270101685865], [-0.1868328941988749, -0.5002088576421833, -0.33463488231632227], [-0.15518671391531286, -1.6178288202144184, 1.1594631425474393], [0.06700503519010215, 0.45644969073550884, -0.09973519305056691], [-0.0033938576885949334, -0.36982353011757074, -0.3628758920523274], [-0.22190378542274633, -0.22759003971372857, 0.2786809676694919], [0.3666276474608105, -0.1299646948595715, 0.2959577601878877], [0.6370178321737545, 0.5286848663120804, 0.463678607612216], [-0.03846783423763784, -0.3084337867395075, -0.9155645881982885], [-0.808512546503628, 0.2523420609016857, -1.013804426982426], [0.11927404314049746, 0.7377413577209093, 0.7190597138077799], [0.047729980402330556, 0.536775617353346, 0.5692178115311421], [-0.4950537935015524, -0.12221384380802734, -0.30442903466696547], [0.05027588788963866, -0.17921368368797924, 0.26140880313885323]]
| null |
[]
| null | null | null | -103.102449 | null | 1.996449 | 0.85211 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:52:13 |
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|
PO_6399742873574872710476750
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
1027078262743163941286299465551184166218932359995161536384380379258751070257741640828217894744048991715488765234844036873007393397672057106335363465494194
|
CO_1027078262743163941286299
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu192Zn44
|
Cu48Zn11
|
A48B11
|
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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 |
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| null |
[]
| null | null | null | -664.806409 | null | 2.714787 | 0.717665 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:00 |
11086577320382143232214551924945406470228032540258677719229948290959239549764446136176921358102965688744591176489107587362870539438350641002792851735615267
|
PO_1108657732038214323221455
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
10298009401121574326179548957020512610178169341063838184469122500401458777419835475997255157786931533251036761491453618676061759825162867016552879979026577
|
CO_1029800940112157432617954
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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"
] |
[
1
] | 1 | 96 |
[
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[
0,
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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 |
[[-0.050917121304438345, -0.06829881487866349, 0.3015067175087405], [-0.33972978261611, 0.14720497769677185, -0.594689741925771], [-0.1456741421908708, -0.023066919423483562, -0.007169781477587751], [0.0012721824123611916, -0.24685275320081435, -0.30503478684229346], [0.0411217281059467, 0.01840910685631797, 0.09128500162682744], [0.07898895237687562, 0.11794478221246445, -0.4892934914064553], [-0.2518499515368394, -0.3143889785412678, -0.40769486815539496], [-0.09111685140498342, -0.11018878895230122, 0.17225781808894536], [0.19849799445126518, -0.012178806893436726, 0.2756357517252709], [-0.36354592183539397, -0.4768406047936214, 0.2814166226548442], [-0.003077097637659406, -0.05021778093224302, -0.46564653085073915], [0.04144517302808703, 0.3057166437051839, 0.08606977364535323], [-0.2284019944546818, -0.3048306411601159, 0.4018085819491304], [0.5153747735224454, 0.19623387999628283, -0.08351512440339268], [0.09724893518324017, 0.49890890730327897, -0.24701576121403931], 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| null |
[]
| null | null | null | -345.181699 | null | 1.250094 | 0.584469 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T00:03:53 |
9269501898904632835553467981461985841111832024951891482568929084660454840226870744464787484806895975699456271518656810292027774281055334507060157700947001
|
PO_9269501898904632835553467
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
10303662149980967112729518412215945937501249170953343236647352732380866488059750930090189772732067394934374182432587278674452641960529042924032583898969181
|
CO_1030366214998096711272951
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
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29,
29,
29,
29,
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29,
29,
29,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
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0,
0
],
[
0,
7.576645158830001,
0
],
[
0,
0,
7.576645158830001
]
] |
[
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[
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[
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[
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[
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],
[
4.02233258647,
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]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8750118201099725512298771833303719875961050822257443262880853221246093418006288125140786826014619309205965710709431714825719473333310402183751230056089277
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.2781040118624308, -0.24336170776931873, -0.3068947236998159], [0.4367689156876915, 0.30227187815126005, 0.11745678661451345], [-0.39378262273646525, 0.48106390073247446, 0.5609825644276804], [0.6099317624935956, -0.2582237191201931, 0.42525088260180705], [0.10907807189057923, 0.6710947344715572, -1.5509821650497844], [-0.07536112419611239, -0.008739183548131952, 0.5934874935506292], [-0.17466694282698586, 0.09877977068914125, -0.024278937995001477], [-0.12855984346483795, 0.5237606873384464, -0.3714155579060389], [-0.45562282358956024, 0.10973267504778852, -0.2714376526086513], [-0.047566972389105615, -0.23246793880979094, -0.13708511113441604], [-0.37982564010254954, 0.6725283822345576, -0.20863380186034014], [-0.23485803737594083, -0.13012307488503927, -0.2913858225046609], [0.029603180799200258, 0.1535890296973637, -0.059168823475481205], [0.38420474496256085, 0.023071033190378825, 7.790446057911097E-4], [0.42079978682112856, -0.08198274623490587, -0.2707290562609416], [0.323771966608509, -1.5326532766479242, 1.1927712846566891], [0.46678295895555655, -0.42192798739215537, -0.17720513700136534], [-0.07872875662075, -0.12562878455196053, -0.3518216861838842], [0.08140887575301618, 0.08627391932753083, -0.10941900032202447], [0.4613265613898473, 0.6669316023735474, -0.3168829497215232], [-0.690037602582536, 0.039758014380165824, 0.2612627644140713], [-0.05569783265760002, -0.2080018244210548, -0.1206840367438501], [0.3232598026300483, 0.45759846014101196, -0.34739990099233453], [-0.42420752847299503, -0.053592098228085444, 0.3083139732786829], [-0.6792713603967615, 0.029847949929468622, -0.4508539393162224], [0.4531777033911861, -0.6944845845963192, 0.11997492617527851], [0.2661807727373625, 0.11306174090778302, 0.43360491472436963], [0.40673893157310737, -0.37444997521215995, 0.2518226978311583], [0.16879711168830233, 0.658161565573701, -0.14720909146366712], [-0.32039199288318554, -0.4287717528432933, 0.23051801330143457], [-0.052221185410237854, 0.410829558529588, 0.2323167578763899], [-0.47292686981363724, -0.7039477911180181, 0.7849442617397838]]
| null |
[]
| null | null | null | -114.799825 | null | 1.968898 | 0.649001 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:43:26 |
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PO_1072629712461726973822190
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1030827252235731379428671
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu17Zn11
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Cu17Zn11
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A17B11
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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 |
[[-0.21387679776835739, -0.8154334450840521, 0.07807106813836925], [3.407774047780758, 0.20982062360962456, -0.8455184508308604], [0.4061259803057126, 0.6332136262373568, -0.23775772881624185], [0.1556099176846634, -0.11288587737301037, -0.038632899134310415], [-2.3603652874726233, -1.756117722386562, 0.10878188067412004], [0.35563000588717725, 0.05231220250279563, -0.3272049050826089], [0.1881076477155456, -0.5420396963167016, 0.23030564008546645], [-0.014703117104544684, -0.8059532692739102, -0.8157656317608449], [-1.5231998403226015, 0.031160755789920568, -1.4609940284366896], [0.28356092364900193, 0.10701398935087922, -0.026857755617471717], [0.9048513107612903, -0.06922904041785564, -0.10864304104140479], [-0.2963120583617426, -0.1566789828565708, 0.5062926046594206], [-0.05021212450276203, 0.4434537868924997, 0.4823216849607022], [0.8260454210112541, 0.36536883479085897, 1.3623371565335445], [0.21191195985500572, -1.3016179571594098, 1.8123976530598425], [1.203928334697514, -0.9511162759280442, -0.09241371641871621], [-0.19646167983810822, 1.4793429714521644, -0.06346976676448242], [-0.10426187929794588, 0.24161284261796853, 0.26452189623684624], [-0.0838190289327805, 0.7553287396398978, -0.8815103116184098], [-0.6244106793023482, 0.3176208566583616, -0.04752017829067196], [-0.3518016315702697, -0.7178872902426289, 0.3544807222608121], [-0.12887300396974014, -0.28375684179738897, 0.5856553956029036], [0.10720270840719959, -0.04712011446010728, -0.10165272264462306], [-2.531093298497391, -0.783737385376885, 0.5944567998753265], [0.0913009424735466, 0.2742509549441517, -0.2754280064970599], [0.6083325356130607, 0.18074091964784697, 0.585664651578418], [0.7944167242369969, 0.6164325426298406, -0.7737244767538062], [-1.065406490474926, 2.6359012803506836, -0.8681935339575698]]
| null |
[]
| null | null | null | -67.122425 | null | 3.517364 | 1.221294 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:45:26 |
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PO_6978937649769958786853842
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1031834271189791627727734
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu32Zn4
|
Cu8Zn
|
A8B
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[
"Cu",
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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 | -118.717696 | null | 0.677854 | 0.238905 |
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MD_7964639482890510039065165
| 2025-04-17T22:48:22 |
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PO_7932348804802083172058583
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[
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[
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CO_1032310920530911026889408
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alpha_brass_nanoparticles
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[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
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53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu22Zn6
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Cu11Zn3
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -83.38618 | null | 0.86885 | 0.15553 |
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MD_7964639482890510039065165
| 2025-04-16T22:46:38 |
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PO_9204107431045493064418449
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[
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[
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CO_1032872043352147111293732
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alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu245Zn66
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Cu245Zn66
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A245B66
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
5482065384526642412028090937716461308297441355036741570459033379718019016995014590712385418045668985066674347036883748491864320616681019553253127676057274
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -871.052562 | null | 1.724888 | 0.691846 |
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|
MD_7964639482890510039065165
| 2025-04-17T22:26:41 |
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PO_8892769619628765835542492
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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|
CO_1032910252275870713878678
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu30Zn2
|
Cu15Zn
|
A15B
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] |
[
"Cu",
"Zn"
] |
[
0.9375,
0.0625
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[
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.427847697954444, -0.9762035691179655, 1.0253774817005346], [-0.11735085711696033, -0.37002356203285314, 0.167811864516886], [-0.24326400580555615, -0.500535902110357, -0.1601700282880664], [0.7062083060269672, -0.30817667630855333, -0.3297369286066455], [-0.23617187167811657, 0.07605789346399817, 1.7835668319952285], [0.13187296847811328, 0.670770775328555, -0.32234397527498954], [1.3973309146281296, 1.2510031977217735, -2.8317860043817307], [-0.10060216942374435, -0.21679397271796333, -0.04377922152028891], [-0.06780104908433622, 0.18776877616754803, -0.7580037165635448], [-0.7975776398751475, -0.4087505635848927, -0.11913108974088694], [0.38016091210451375, -0.7103786372170435, 0.14024705521429032], [0.4675779444080668, 1.0240132537538917, 0.330014607872076], [0.3008706263025599, 1.077647518092654, -0.3415598946636417], [0.240151941149287, -0.29266468978822685, -0.895071344188656], [-0.15911690396287817, 2.1214505617170873, -0.6035266274376655], [-0.2467679067585995, -1.3996140552550027, 0.7872582556183713], [-0.3744417476783694, 0.5981915859953666, 0.9026283339752608], [0.7467335379331002, -1.2619782135774829, -1.1992252706945004], [-0.559924812114735, 0.2239508986740034, -0.4298269340519292], [0.21923703603288977, 0.36289800354938945, 0.5223146982747602], [1.1798802818695093, 1.9008750087806503, 1.3985660731384335], [0.1957746807665987, 0.6845117852004692, -0.2536147575349088], [0.7418587241622092, -1.0877884677103478, 1.315936951280109], [0.5332969132225363, -1.5549812606928453, 0.31776689538314357], [0.15059780694364297, -0.5840736522316736, -0.4747708658244404], [-1.5292671322722575, 0.19227386513872682, -0.34995197912998555], [-0.16799184181855392, 0.20356769792881937, 0.5953037216348894], [-0.6818635477616414, -0.48303490929616916, -0.8783802492319738], [-1.520811798639899, -1.305609339489542, 1.0119763718183419], [-1.0241531218283308, 0.20074205429263312, -0.47824751307180263], [1.2576551587914193, -0.049666021947415394, 0.3014270132751447], [-0.3942557059294209, 0.7345537025979396, -0.13107078393353633]]
| null |
[]
| null | null | null | -102.054688 | null | 3.39655 | 1.259325 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:43:13 |
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|
PO_9154305094510661260899188
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
10362837971880894927383228912300769341411930757111116047280876646892938365936856807834577590231043616484650597092071492617049030462072198457691514065944842
|
CO_1036283797188089492738322
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu26Zn10
|
Cu13Zn5
|
A13B5
|
[
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29,
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30
] |
[
"Cu",
"Zn"
] |
[
0.7222222222222222,
0.2777777777777778
] | 2 | 36 |
[
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[
0,
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[
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[
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VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -103.501364 | null | 1.983774 | 0.727541 |
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MD_7964639482890510039065165
| 2025-04-17T00:04:32 |
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PO_7801978937322591548851290
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1036351524408865337147572
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alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu13Zn17
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Cu13Zn17
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A17B13
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -57.993807 | null | 3.810542 | 1.249776 |
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MD_7964639482890510039065165
| 2025-04-16T23:49:42 |
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PO_7658410562928096391101361
| null | null | null |
[
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[
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CO_1036730342921020460346904
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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[
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[
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[
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.016043176670677773, 0.08467314978441022, -0.27169476303960544], [-0.26207266227157694, -0.292596812634455, 0.2520448412435027], [0.2566589450374061, -0.41267663986556274, 0.5892467141024713], [0.2500018417591409, 0.7608206184450786, -0.7381234238213071], [0.41780393607965066, -0.6533494867479629, 0.7259764986213088], [0.6817946421661456, -0.31914295040961027, -0.182373056663544], [0.021372047462633728, 0.3672976772438771, 0.023320944529266273], [0.2795818826195553, 0.5629355752612082, -0.07272574227883223], [0.4909765362874812, -0.2830647005172604, 0.4201498116516764], [-0.46752549388015213, 0.14522111361152953, 0.09270990763517539], [-1.008829340143463, -0.08411316326579205, 0.03708200901479491], [0.04233374667746462, -0.31456278519259284, 0.07102778499281096], [-0.789923462345642, 0.23936364056798154, -0.08551081556845888], [0.4186405734219756, 0.3535299278871436, -0.15903977083359191], [0.3552757077133224, 0.39923387809355537, -0.14443178458850028], [-0.4525827498539582, -0.12978471755790358, -0.0286297607076078], [0.2681589803931238, 0.5059357353812562, -0.07843976449635753], [0.7239016174435087, 0.10456115583957652, -0.4655997367523055], [-0.4464074715233011, -0.5643018600912986, -0.41131549724409144], [-0.22218095046731492, -0.22263706437182762, 0.5664626161530374], [-0.44824375422117574, 0.30471082769929125, 0.11425679019085795], [0.2167440932943582, 0.6156745810793877, 0.18807782290555491], [0.3011267082917902, -1.15897823227466, 0.44088165414123426], [-0.544992866726641, 0.5804957034745155, -0.41869148128730443], [-0.039331211064781914, -0.2250400184595252, -0.2909399930173863], [-0.010502961104477501, 0.004896925267952961, -0.12358681350932257], [0.04105385095217479, -0.30532994961702886, -0.6462444970989757], [-0.04190488647863307, -0.21125272871003925, -0.1565869373222892], [-0.2363791026854656, 0.012083161813121778, 0.5689776703886309], [0.3838689587397347, 0.5209658969539747, 0.8312015135936089], [-0.5646397031975724, 0.32247458737391427, -0.3726229484897997], [0.40226572429536683, -0.7080415033996703, -0.2748556786777559]]
| null |
[]
| null | null | null | -116.105784 | null | 1.276043 | 0.671748 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:03:17 |
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|
PO_4475370360622912288327751
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1039153870784586223690807
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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']}
|
10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu12Zn16
|
Cu3Zn4
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A4B3
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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 |
[[0.8200645181663985, -0.6494306095593596, 1.0768761867997914], [0.15380397401764137, -0.40656152537574897, 1.080922076541286], [0.7030823574074264, 0.1205981618599114, -0.1388540308993807], [-1.3938408976383578, 0.8314802213007633, -0.2648777370732868], [0.10814578946793946, -0.35960801847490004, 1.9136585394076913], [0.6398918125709602, -0.11414006205520477, 0.40452263965828256], [0.5171956295944629, -0.0919560598516178, 1.8561619621751357], [0.665604398328962, 0.43459993209216224, 0.7815545178180842], [-1.7484887416792902, 0.7893994712873574, -0.9855613603629731], [0.16833894090034202, -0.2583738716118703, -1.513654872683859], [-0.6561175376476154, 1.1053753354084743, -2.6211045750492716], [-0.4800714544689914, 0.6970433476051751, -0.07163405138900086], [-0.20660880010614516, -0.09548772873120416, -0.002811759672914711], [-0.18110601645980187, -0.6495288257439841, -0.19526405945072375], [0.9348401572069219, -0.4381439422724344, -0.47719078920058106], [-0.2291990367906397, -0.3615908541184185, -0.39758168646424397], [-0.17970373616937788, 1.0739194168438184, -0.7112553837865973], [-0.5739476150189748, -0.3944639653784938, 0.05547208969922227], [0.29400886312125524, -0.21248891566206682, 0.009336193968807515], [0.04044809877684679, -0.4247304910895558, -0.4354458254100014], [0.5311757521671644, 0.46655567333459314, -0.5013005485320147], [-1.152712451072307, -0.7312153807624308, 0.8979453245858615], [-0.5802756169456188, -0.4262186462639185, 1.0925861483519526], [0.7546664231697598, 0.26260693774709964, -1.498915245898119], [-0.25322703500502997, -0.6216477706113148, 0.25914880245076616], [0.6196916744526155, 0.34239601778510464, 0.9426234041727662], [0.4103667597538706, 0.13184417210984645, -0.4433725399963182], [0.2739727614578593, -0.020232019811782975, -0.11198393398122318]]
| null |
[]
| null | null | null | -55.457216 | null | 2.919338 | 1.150411 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:47:54 |
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PO_9581702708124565503620844
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_1039891073831954514250669
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu26Zn10
|
Cu13Zn5
|
A13B5
|
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[
"Cu",
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[
0.7222222222222222,
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[
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[
true,
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true
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.09856791169403502, -0.03805902865242072, 0.3498727891172516], [0.1828677371326998, -0.09329509097602708, 0.4979647978008154], [-0.23862007720166212, 0.036107046260616726, -0.05773980370023798], [0.1713327347583723, 0.05410374798568422, -0.6752995184593816], [-0.1532187906767897, -0.17440469018741261, -0.1337699292376931], [-0.0835418638882119, 0.03171405743733392, -0.13565814824262046], [0.11722692988924042, 0.027088126563606648, 0.1166078079715028], [0.08580392145974662, 0.07504282148259114, -0.00603798136052753], [-0.09567490512493879, 0.066484129456989, -0.110650045065433], [0.18887589368323665, -0.14721474789314812, -0.18992181891635818], [0.06399787158966228, 0.020796120097296405, 0.07421081212802347], [-0.2726887519656742, -0.10693171401297388, 0.06871790488111877], [0.06903620759464002, 0.09964417595800913, 0.08261369523246738], [-0.12419513678896013, -0.032512128215015645, 0.05246698298223002], [-0.09785982956718725, -0.01992400151549989, -0.13939396280438443], [-0.008802946935008583, -0.14871678703078234, 0.19191391053539103], [-0.013170224715195971, 0.06526182646823292, 0.2307807801618697], [0.2864950678870508, 0.0742308667416379, -0.0649270686871306], [7.980707776817176E-4, -0.17359376388818318, -0.027506188124338114], [-0.3058457131415229, 0.0023762146028783616, 0.053080962691348564], [-0.11535979393965132, 0.10224201975237, 0.212863782670398], [0.0848140463005731, 0.022351123983707175, 0.7240867369537957], [0.2334357024719024, 0.09242091551078292, -0.12287307495299384], [-0.12034207987068106, -0.14328095829954943, 0.44278170022598556], [-0.036107046260616726, -0.028183931220333285, -0.4962416436925606], [-0.012447744404214778, -0.05084975837152835, -0.47310993244047655], [0.2600399472044533, 0.013412936962016701, -0.6426984300352557], [-0.19231397436595568, 0.12294198054848954, -0.4146337644659859], [-0.09323184181001234, 0.027526756958814447, -0.580346579424562], [0.3229466421251461, -0.09458270001424551, -0.2914989510942807], [-0.5875816669516122, 0.10272384469997808, 0.05174398845038693], [0.638316754070935, 0.05140408846066552, 0.5853597186073063], [-0.31487954524352835, 0.1062339163033643, -0.27396196281975926], [0.2299030051505922, -0.0036972479971208437, -0.038227178874264744], [0.0752130285878828, 0.02925813860085977, 0.4726435341187257], [-0.046653716138356435, 0.03188323610090176, 0.6667835067653178]]
| null |
[]
| null | null | null | -103.778121 | null | 0.867604 | 0.371266 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:49:27 |
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PO_1774854236717955811817392
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1042296444986982283598878
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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[
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[
3
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2023
|
[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu18Zn10
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Cu9Zn5
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A9B5
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true,
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -71.625129 | null | 2.086575 | 0.966412 |
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MD_7964639482890510039065165
| 2025-04-16T22:43:44 |
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PO_1337148581930797993437868
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1043116839399636041858664
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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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[
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10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu28Zn8
|
Cu7Zn2
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A7B2
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[
"Cu",
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[
true,
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[
1,
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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 | -107.897363 | null | 1.62516 | 0.761339 |
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MD_7964639482890510039065165
| 2025-04-16T22:45:21 |
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PO_2535266910109382135861840
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1043494665474279564406352
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu24Zn12
|
Cu2Zn
|
A2B
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[
"Cu",
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[
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[
true,
true,
true
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -96.693013 | null | 1.948638 | 0.743488 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:29 |
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|
PO_2960620454565762006458809
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
1043878640247429035778953113117725644761207789188859897561923794991798913395813162489497685919056815279890775563956638350120934997919666922836033119667518
|
CO_1043878640247429035778953
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -344.892057 | null | 1.641233 | 0.577761 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:49:16 |
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|
PO_6649137407384900097239771
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1044647805611262413360565
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu31Zn
|
Cu31Zn
|
A31B
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[
"Cu",
"Zn"
] |
[
0.96875,
0.03125
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[
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.9216503920989734, 1.5433860944776745, -0.48499563344262553], [0.1382611342456004, -0.1965897208327234, 1.0639795275831305], [-0.24239600099065495, 0.40599176866075454, 0.2512267158522065], [0.44034275067795436, 8.021845445769841E-4, -0.06683379964308667], [0.1441926718877129, 0.31979086869561474, -0.4309407364388226], [0.3019510043334293, -0.05980902844855707, -0.45002861483285955], [-1.0211701266084008, -0.7852882754964005, -0.14667995819676347], [0.3798935172563215, -0.21670295562540556, 0.24019462148082538], [0.3366439432237981, -0.2074747480375988, 0.09499304826204835], [-0.24760968630954341, 0.5040017507196191, -0.45469156960864426], [-0.09030386822230636, 0.42282581701704736, 0.9912733256970508], [0.39240965303517, 0.03746098979002134, 0.5461565485371396], [0.35899866675353864, -0.48706794351611604, -0.6805116611156844], [0.5838376248560577, 0.9090566089699766, -0.17650579662917001], [-0.6082996254778985, 0.7369535713604658, 1.0472601504790433], [1.0431484404672242, -0.3675630152086218, -0.6039467458818445], [-0.23070210436999777, 0.020216078965063815, -0.17644768967177438], [-0.2041456821776043, -0.36242800568160527, 0.26045800876518477], [0.8569763200759017, -1.0115243716807243, -0.5282765749477253], [-0.23255175681028198, 0.1719071194611239, 0.1425497362339158], [-0.5541655384613617, 0.0036149726592155118, -0.6151156230024933], [0.19543272389342967, -0.2826168141465382, 0.22064805807796622], [-0.42107695186569716, -0.09389312983842645, 0.6094483948834017], [-0.04916671349050241, -0.15103489467626505, -0.3691637847517424], [-0.359445524682537, -0.19426287143258825, 0.24068107441619066], [0.6473464724060451, -0.7071164200690971, 0.5920697866343481], [-1.226998339446169, 0.09736669176061717, 0.5544298479843827], [0.4731896366740723, 0.7381506775269883, -0.19775288842236002], [-0.24928964586539792, 0.41336775270396753, -0.45793270370125233], [-8.278955876724003E-5, 0.36820784816945484, -0.5497668932085978], [0.04343675042625797, -0.8231817250312867, 0.12557376291973635], [-1.5203058053117815, -0.7465453330976417, -0.5913503916485383]]
| null |
[]
| null | null | null | -104.232185 | null | 1.861908 | 0.847448 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:47:53 |
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|
PO_8364620455748094574390573
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
10469387547996259285802661392793375626962323178567346082042463519582691680556728925945073664081401508590832351538446305386547265507203644163420894608791302
|
CO_1046938754799625928580266
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu11Zn19
|
Cu11Zn19
|
A19B11
|
[
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30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.36666666666666664,
0.6333333333333333
] | 2 | 30 |
[
[
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0
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[
0,
7.934691608800001,
0
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[
0,
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[
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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -54.875277 | null | 2.726042 | 1.022108 |
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MD_7964639482890510039065165
| 2025-04-16T23:49:43 |
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PO_9199502175423407483403815
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1047361730283750610129432
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alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu10Zn18
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Cu5Zn9
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A9B5
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VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -50.092035 | null | 4.354724 | 1.192635 |
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MD_7964639482890510039065165
| 2025-04-17T00:04:52 |
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PO_3843677640027240061584624
| null | null | null |
[
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[
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CO_1047593346895013605464886
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu9Zn19
|
Cu9Zn19
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A19B9
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[
"Cu",
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[
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true
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[
1,
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| 1 |
VASP
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DFT-PBE
| null |
[[0.04009997125333486, -0.6788754103330921, -0.5340615596441939], [0.2031887171535929, -0.4310368957399995, -0.6580463801006335], [-1.2874213476038445, -1.4922242040429679, 0.6987716439220489], [0.08897872106116861, -0.1373170247431367, -0.08286000702532147], [-1.2583293023413813, -0.45284088872663614, -1.1966140571577302], [0.08464178231183381, 0.5197034847379898, 0.08687092974820639], [0.8810943069411258, 0.8649174328463518, -1.5431279556049966], [0.6888394679742896, -0.22500710832436305, -0.8365643229624509], [0.25969593344783665, -0.6139966784069809, -0.3422216969129177], [-0.2197327449437694, 0.6528167539350259, 0.45619875095489754], [-0.8246472544877254, 0.41042486671126627, 0.3677126534794371], [0.21892593241143526, 0.2970098560713522, 0.560816471089284], [0.9862205915079396, -0.42347887751167096, 0.29247905605707797], [-0.9413681910488481, 1.4888961666246971, 0.4445578190830169], [-0.5505284543050841, 0.40110872735607317, -0.007702000069662864], [-0.2671027707427641, -0.43983058669949365, 0.42642690571299136], [0.7865563441418664, 0.6387137325763282, 0.658845479320039], [0.9914692438454379, -0.6660214314479697, -0.6796374856504402], [-0.45631393642796503, 0.598935663582548, -0.12089281041378486], [-0.4261775085949658, 0.5616237978424801, 0.28641587787431694], [0.05523194855671108, -0.7010727822790886, 0.05153418633872833], [-0.3928986770748448, -0.05237802277311989, 0.08158319662520311], [-0.47645956713494736, 0.24411504133201448, 0.6978475890331997], [0.4365015208394992, 0.11762699371980512, 0.07068377123619429], [0.4248179086360802, 0.16874311849780196, 0.2579758646647533], [-0.04112687031456578, 0.1595509063703288, 0.191801810387495], [0.857950254388356, -0.5404425263196143, -0.07362871411234324], [0.13789603743364548, -0.26966359063506756, 0.44483652679017127]]
| null |
[]
| null | null | null | -49.325443 | null | 2.091045 | 0.920218 |
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MD_7964639482890510039065165
| 2025-04-16T22:32:26 |
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PO_1260061598320177746254572
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1049971048213508687782369
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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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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 | -54.257405 | null | 2.418715 | 0.993112 |
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MD_7964639482890510039065165
| 2025-04-16T22:05:23 |
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PO_3158124998779340905495855
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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"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu28
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Cu
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A
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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -98.30167 | null | 0.47836 | 0.263001 |
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MD_7964639482890510039065165
| 2025-04-16T23:04:44 |
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[
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[
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CO_1052279238009276988712871
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu25Zn3
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Cu25Zn3
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A25B3
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[
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[]
| null | null | null | -94.752842 | null | 0.531121 | 0.25198 |
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MD_7964639482890510039065165
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PO_2375424577842028619618321
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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",
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu20Zn4
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[]
| null | null | null | -76.315866 | null | 2.336736 | 0.97909 |
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MD_7964639482890510039065165
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PO_9992141948607287395938776
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[
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alpha_brass_nanoparticles
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[
"Jan Weinreich",
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53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu28
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Cu
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A
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[
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DFT-PBE
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[]
| null | null | null | -95.692894 | null | 0.573501 | 0.312895 |
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MD_7964639482890510039065165
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PO_1722093175035442463002810
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[
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[
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CO_1057603892698758775429727
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alpha_brass_nanoparticles
|
[
"Jan Weinreich",
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"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
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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
|
Cu14Zn14
|
CuZn
|
AB
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] |
[
"Cu",
"Zn"
] |
[
0.5,
0.5
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[
[
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0
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[
0,
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[
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.059718011355999294, 0.6137236271293075, 0.031028086807548223], [0.9298064491897013, -0.5732194782785127, 0.9806526080151964], [0.37476982058826697, -0.5182364126189652, 0.04200875909273855], [0.04548592056096263, -0.0420180150682529, 0.031288796784535736], [-1.1033343928075603, 1.1896664190924868, -0.361318831282469], [0.704722721956914, -0.3620469680229312, -0.11917377007242536], [0.77029256672143, -0.7105832971200831, -0.1931979200275761], [-0.7750686500868345, -0.8896452856537994, -2.320864383523411], [1.1642320268207773, 0.7367993051018932, 1.9862387571826037], [0.503542551489935, 0.14797579476877243, 0.08133997015752047], [-0.8120195327818428, 0.16406370865443623, 0.04880521622458086], [-0.10176070902562379, 0.17152196803555456, 0.08084220436319321], [-0.48008173888622957, 0.8477733093103285, -0.3046038697600143], [1.8287930710209275, -0.5124329159714679, 0.4050327467532956], [-1.4402909823153986, 1.1726801613610691, 0.5824625982713149], [0.09733892383407414, -1.3366991328005193, -0.26499806475497334], [-0.008530924099059081, -0.5069055559268154, 0.11886318067183273], [0.35688676167368116, -0.7399442798933246, 0.8755042119513206], [-0.7257183597486309, -1.3314489378004353, -0.3002170515870744], [-0.10139972598056415, 0.07737069932445012, 0.11061970603458039], [-1.0717391203893272, -0.49285189977086086, -0.6777014441053554], [0.16639107227543332, 1.399118860564985, 0.8331884630040227], [-0.4192704939778132, 0.6578226940257034, -0.5930807448488598], [-0.4513794730370927, -0.08772505059983611, -0.45143449466931695], [1.0419060828648539, 1.4806449786745162, -0.5262078644202681], [-0.21909408263327926, -0.696342464570394, 0.1115350191687772], [-0.3974629014451431, -0.06824687857161074, -0.25206078209022187], [0.06326613530316673, 0.20918710350775352, 0.045450953542352866]]
| null |
[]
| null | null | null | -62.286956 | null | 2.603577 | 1.092054 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:41:56 |
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|
PO_8493049791775378106830490
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
1060174973529443480159663314950595228547591157163407112585672210026372647504527862999088878768390401815424988391636049850535098772886714010941155446419034
|
CO_1060174973529443480159663
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
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] |
[
3
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2023
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[
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu38Zn18
|
Cu19Zn9
|
A19B9
|
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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 |
[[0.36783452382370935, 0.21782909931298475, 0.13276668433610994], [-0.30007975461694486, -0.31345155391000895, -0.10392609307511974], [-0.2312487211462063, 0.5198089000146809, -0.24599863234918462], [-0.6489544410412325, 0.47308473561824305, 0.1657426397685669], [0.11076471631763853, -0.299938858100782, 0.2481599026317853], [0.2114100802937832, 0.10893717537441637, -0.017532874507626188], [-0.15145398467872034, 0.1325717946294467, 0.2822270347332117], [-0.5383357634483759, 0.5180384375871305, -0.22696680402909566], [-0.16870095238712549, 0.2549239638493274, -0.12920210532136145], [-0.04722810084110803, -1.0327282689215143, 0.05032576731324377], [0.5064155034454167, -0.3739516951969708, -0.12176904276247666], [0.43217589494912645, 0.22217580825869582, 0.5938155664605268], [-0.042149141388039525, -0.05414899942153215, -0.05712890931629088], [0.09639275744816282, 0.13639708362118272, 0.49970646386009887], [-1.2906943633898913E-4, -0.1939080590378715, -0.0970401615133054], [-0.013731753896399863, -0.10321081185620527, -0.1523050202051786], [-0.10173499798252839, 0.3920697530454486, 0.1395960516031144], [-0.056836831866726965, 0.3440327827885588, 0.04816809657667645], [-0.18819403682034622, -0.06669290312692379, 0.003920934072050964], [-0.5722275462358916, 0.3738545074540701, -0.23768368101212703], [-0.9580253474286444, 0.9890513773527451, -0.5027028288224387], [0.32038479379111884, -0.40461571363428794, -0.2970499652985811], [-0.35014481195320113, -0.12184309056659144, 0.14711396060421408], [-0.06773471459315006, 0.16287174469653276, -0.5066484454958612], [0.3626306087011971, -0.48876487236041355, 0.28071676806178697], [0.08539408743280569, 0.381719001316096, -0.06666616364210455], [0.24780303335362094, 0.13006599636936744, 0.29411273573536073], [0.6060884757716928, -0.9720934017687323, 0.19941485024804773], [-0.33618268711066635, -0.10445368367943769, -0.25413669170974573], [0.4597756712703318, 0.10469176793850124, -0.16394183831016398], [0.43616984838356837, -0.05851370609741, -0.05851370609741], [-0.25220990614017524, -0.3359847120788316, -0.4089989322611945], [-0.4046439957816929, -0.11823583122030457, -0.3043930392066319], [0.3795356195364333, -0.1128077158020003, 0.3995516665862147], [-0.3979786649696372, -0.1818310678750926, 0.38486191922407964], [0.37250262080811314, 0.728403621089516, 0.09451790818564507], [0.7781493472705272, -0.6035507958181752, -0.3318848291468366], [-0.7113284031489883, -0.14162465290334272, 0.14681776938775487], [0.17469008276577175, 0.3192555647783682, 0.355030938583054], [-0.5642504380051078, -0.19643185502811755, 0.09689617967197106], [0.4065306721240345, -0.026457177566045136, 0.32435097929901774], [-0.11648182386033529, -0.20969772482362847, 0.4390808526828313], [0.4661988040564287, -0.541481766681531, 0.21877886524492945], [0.5300778906269902, 0.028883785813390513, 0.24210906574971006], [-0.003701875984878018, 0.17447565266635598, -0.20113389058940723], [-0.29875357901408334, 0.05723895258073927, 0.38040568123478213], [-0.4708859272127231, -0.3911528972486661, 0.18266667677569365], [0.31204361719010393, 0.024098960693333563, -0.061348091488248685], [0.5036777915766169, -0.43327889869791975, -0.08702776711108844], [-0.1732487216898427, -0.25858264528180513, -0.33911168914009615], [-0.04164314805992173, 0.29099398620788675, -0.4291728451155818], [0.18157395744413846, 0.008594173265073805, -0.3658465459715718], [-0.20857209535691115, 0.08193389525302458, -0.494135909263046], [-0.22793662457465477, 0.76996655069498, -0.2799788611249485], [-0.5904093674712461, -0.2698939615812025, -0.08166290085879889], [0.8869163155396519, 0.46335670535266144, 0.27305384877762917]]
| null |
[]
| null | null | null | -154.546884 | null | 1.46586 | 0.567597 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:20 |
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|
PO_4367957027722986717915687
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:45 |
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|
CO_1062184477210864347931145
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -343.785518 | null | 1.412896 | 0.710776 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:26:41 |
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|
PO_1713508674347721577913329
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
10625704340204913478279656250996096229831637252002714187990411575172873023950132991811981934042788369078086682906846770445882707835171597325997971897434419
|
CO_1062570434020491347827965
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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DFT-PBE
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| null |
[]
| null | null | null | -98.85465 | null | 1.27108 | 0.649502 |
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MD_7964639482890510039065165
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PO_1160267497361276739793969
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[
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[
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alpha_brass_nanoparticles
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[
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53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu30Zn6
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Cu5Zn
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A5B
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VASP
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DFT-PBE
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[]
| null | null | null | -112.588333 | null | 0.67199 | 0.26229 |
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MD_7964639482890510039065165
| 2025-04-16T22:55:31 |
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PO_1309233260717956789916179
| null | null | null |
[
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[
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CO_1063216718583148546321794
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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 | -115.045257 | null | 1.901576 | 0.888687 |
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MD_7964639482890510039065165
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PO_6921466529906014462147420
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alpha_brass_nanoparticles
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[
"Jan Weinreich",
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"Martín Leandro Paleico",
"Jörg Behler"
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53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu18Zn6
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Cu3Zn
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DFT-PBE
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| null |
[]
| null | null | null | -70.991982 | null | 1.127867 | 0.709104 |
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MD_7964639482890510039065165
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PO_1066699362655073190181529
| null | null | null |
[
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[
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CO_1063933886117839289613326
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alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu96
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Cu
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A
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.5324448492543541, 0.18998763918668243, 0.4200017160434468], [-0.18812873077088385, -0.12994515446681898, -0.5790857098711628], [-0.4309278809172749, 0.5695926785394733, 0.1947488101470916], [0.4833125885615996, -0.4935738658609802, 0.19498072375581224], [0.11698113231724826, 0.28210567860980135, 0.13116591479298934], [0.13116077258437028, 0.3101656826024147, 0.475704690909666], [-0.6379346879705371, 0.0701479530980858, 0.43342648008528745], [-0.31876962606386483, -0.04477680999239106, 0.4213314911923418], [0.07724677209673021, -0.6487497811381929, -0.28244506437866085], [-0.27305179189418155, -0.3067399432203815, -0.3934375805381248], [0.43805086829642903, -0.5638694003464336, -0.01525898985626758], [0.04092992372445489, 0.6549096328429928, 0.4214055389964566], [-0.05628815820707078, -0.1756269931761687, 0.6063604986076422], [0.11582002161105925, -0.12340477932420703, 0.24444979911311676], [-0.6284755952157336, -0.19033885203536582, -0.4940978569192647], [-0.087434001591996, 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| null |
[]
| null | null | null | -338.566788 | null | 1.578312 | 0.62111 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:56:50 |
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|
PO_9622100475039735326745686
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
10645291475788311764659039412867981065286468039114823245320241013084167791090687470187948107181811313879047044279276063968352198585779264339001562251731027
|
CO_1064529147578831176465903
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu32
|
Cu
|
A
|
[
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29,
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29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
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0
],
[
0,
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0
],
[
0,
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[
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5629620634985976593945228156930175104865120601975796269141885568901755296129025133142096399472339700964270309088537641252008790709123889402308182078727480
| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -115.157621 | null | 1.291157 | 0.660348 |
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MD_7964639482890510039065165
| 2025-04-16T22:03:13 |
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PO_1321993544052030762258738
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1066005936652775862010371
|
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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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 | -98.025409 | null | 1.066732 | 0.519409 |
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MD_7964639482890510039065165
| 2025-04-16T22:05:53 |
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PO_1184726229419557546527523
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1066127491928665043303192
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu40Zn16
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Cu5Zn2
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A5B2
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.3893058159126914, -0.7151104975883239, 0.11447173451113563], [0.36014795037990377, -1.175782455820962, -0.41493561211192603], [0.21836491745109327, -0.01735701097285354, -0.6760415391631153], [0.5196088680993987, -0.027072185716887492, -0.27800888100297777], [-0.3983525035362446, 0.3957376904534407, 0.7745976237773264], [-0.3781868182156477, -0.3207668598915167, 0.2639547106261614], [-0.04382498717699875, 0.8775796073499825, -0.4258468645807587], [0.6885247648068017, -0.2483686763017201, 0.8829146487922813], [-0.33432069336969633, -0.009468862951179864, 0.24468274116356123], [0.7538935492143116, 0.4667947860353804, -0.42018066490339095], [0.10319075724259084, -1.0519015079786278, 0.3743358181808163], [0.465641902862982, 0.7959563014975506, -0.4526994779896114], [0.5874525975152731, 0.5805306704931253, -0.6769136577449117], [0.012819011866512587, -0.49080272963615623, -0.5335864195677906], [0.4716778273400619, 0.14835066177710363, -0.23747182201702083], [0.03602219981840186, 0.06149978664251163, -0.0197579081771035], [0.3682736684397791, 0.5669758085732218, -0.11963605462728094], [-0.8156396476496773, -0.5407587721496879, 0.6365375498887321], [0.2542549625079847, 0.3321450249029622, -0.034827150535326916], [-0.6473495577312166, 0.11939591348476974, -0.09290788266701011], [-0.058701910932868445, 0.9810824966557518, 0.7675245158217775], [-0.9721221981369992, -0.4684428638977966, -0.7153454965222161], [-0.0036190864261107787, -0.7732724766161887, 0.1551167798780933], [-0.5128797739004664, -0.18309502275366327, -0.598110853320047], [-0.10917783073778946, -0.4634178976352285, -0.5526994947840611], [0.853368546508753, 0.06684716938549629, 1.307270272873506], [0.5917175453439408, 0.04837892713005886, 0.3738869033683703], [0.19215610856134985, 0.7572714660561873, -0.15630000208134437], [0.3215608169023032, 1.1192125045815655, 0.18414866129971344], [0.19931200607566607, -0.00643084609902549, -0.03390772363423483], [-0.6509496179854368, 0.5455795927300785, 0.061539895869740485], [0.437450772550582, -0.14398081289260667, -0.08630580102096914], [-0.8382946761627724, 0.1909980831803323, 0.6302686833612078], [-0.026676749874079992, -0.04502209334352132, 0.23600474989799639], [0.15044096958076092, 0.04444308065301256, 0.4936515132111283], [-0.12361098188983226, -0.48567286231775875, 0.5755998066482864], [0.3678885170142097, 0.32295486965893666, -0.04082399422690178], [-0.8659355901529303, -0.12577173795157104, -0.04758394167754859], [0.368756521829111, -0.05928503739027249, 0.005561812842400423], [-0.23036374704286205, 0.4285727493697348, -0.7821304451834215], [0.5991356954978303, 0.5652084314708429, -0.08755484349454447], [0.26412697461490064, 0.8864884837825442, -0.26330679234015686], [-0.1981771206334344, 0.09506195385754407, 0.16395983604033074], [-0.2895238287636908, -0.8216735152433096, 0.030145169587651628], [-0.3514015677397051, 0.8037313209296044, -0.24222579388536328], [-0.03309319778897205, 0.35173992506684076, -0.32494181906935043], [-0.9249162087929531, -0.15886287885709546, 0.009906979125525755], [-0.515562464137042, 0.06412282725910598, -0.2380256378852961], [-0.4063779485280477, -0.8258844698814769, -0.33077668318942416], [-0.09790096723613992, -1.3173299755950185, -0.3627139124808263], [1.1650064434388112, -0.5880444657273297, 0.5996355181756051], [-0.04572091949485474, -0.1725879478822905, -0.1751071158847794], [-0.10502806838218927, 0.6846938193855847, 0.02509089273595472], [-0.07951808564377928, -0.15414284556563895, 0.09981592572588652], [0.1692629957891913, -0.7873467016066196, 0.05186688723638302], [-0.07351969928961868, -0.1236999420989424, 0.3581815698039663]]
| null |
[]
| null | null | null | -160.305091 | null | 1.562582 | 0.782129 |
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MD_7964639482890510039065165
| 2025-04-16T22:44:03 |
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PO_6810105082165589094358077
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:45 |
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CO_1066182581295483710965139
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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2023
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CC-BY-4.0
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu46Zn10
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Cu23Zn5
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A23B5
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.4745806041055344, 0.019727054925389002, -0.22695292006582415], [0.18799863289282104, -0.853054357562127, -0.13414016825826708], [-1.0123543241518445, 0.637497600237915, 0.05096700072804346], [-1.119731353431231, 0.5726538353304136, -0.08124175397289597], [0.5184667835651002, -0.14174498058502927, 0.38482952330977943], [-0.190696749755254, -1.1440534859786327, 0.11163169269081596], [-0.16336591094482664, 0.2497529588619773, 0.18248875635747336], [-0.07765712034453305, 0.006235956392362235, -0.6796457131842307], [-0.6307474229836445, -0.04669022581955193, 0.028014752556765447], [0.6287147079165208, -0.07923012196111062, 0.43356069173024553], [-0.2734806520930131, -0.3881328781266785, -0.12762704682133627], [0.34885771713584457, 0.5193358168217252, -0.2266608426162602], [0.2651996393328414, -0.36754964546621216, -0.5372795537980162], [-0.7429385879722167, -0.11188417513401296, 0.6048564025865604], [-0.21030964764929935, 0.6143458343722166, 0.7438826974746804], [0.6684125584558434, 0.09870418022244072, -0.5843045373986705], [-0.22306695301238297, -0.02836082319682975, -0.27941270395598744], [0.2863767970888119, -0.14560986458313224, -0.3610339529249718], [0.3645255125773293, 1.3208523884990906, -0.17133479164181992], [0.3948727709637109, -0.07574113341306264, 0.5229317633090502], [0.09046276246863602, 0.7136516530030901, 0.11889711924871867], [1.1329992801101894, 0.10335273681409196, -0.8911745784971148], [-0.5083577156408445, -0.20113389058940723, 0.07277510748157544], [-0.03282991670767498, -0.20550579635735183, 1.120068168095781], [0.15165093126883122, 0.6762163742561641, 0.1649317134693375], [0.1400151416055697, 0.002402954087697594, -0.11158592703410614], [-0.2761715698633793, 0.1149139644523768, -0.38716357180198135], [-0.6664137819656057, -0.8632832389472073, 1.8288537490826324], [0.5963316491378443, -0.11077088696798144, -0.45048987094599136], [-0.4937178477023145, 0.3605459573270208, -0.20268683759237038], [0.2663437807505874, 0.0706791432484371, -0.20434571409288663], [-0.14736490038482536, -0.6793243251455381, 0.047129884656483545], [-1.2589530522468761, 0.2308476288739178, 0.11092206790138248], [0.14339768643520265, -0.11229298071923006, -0.37500173419698757], [0.17228867134065987, 0.0782957826550232, -0.1386879375609843], [-0.0188929886873737, 0.17448902240876557, 0.45239865878539504], [-0.6088724675180643, -0.0721667842019379, -0.9461005656409904], [-0.1859016402179589, -0.1090508181848981, -0.6035384545174893], [0.26281571141703447, -1.2992453421025647, 0.8231503575587102], [-0.3277818608896701, 0.2204197440152789, 0.13678686303450924], [-0.06168593459452245, -0.034727905908978604, -0.19044683841636656], [1.556043126772686, -0.1819030587957598, 0.6443547354314626], [0.14691907089755082, 0.6444184988183391, -0.44810954257621766], [-1.1530394955404808, -0.1037749121417187, -0.6853314532543511], [-0.3434018337909973, -0.26376907689501244, 0.7345907264999969], [-0.12241387572330968, 0.4445038258925165, 0.3028755734431405], [0.12656878028752894, 0.3353198245043842, -1.2532570277595176], [-0.4752017829067196, 0.3477218032518891, -0.07252673880527372], [-0.009711060977138683, 0.35215387286067695, -0.5864138713742184], [0.6553225521951052, 0.07642196183422927, 0.17081902811732588], [1.037603082692405, -0.5965975013234508, 0.46089667274929197], [0.6647363935140609, -0.14591068378734862, 0.3790959606995017], [-0.016407245040908867, -0.2724079873750723, -0.3504780270717177], [0.039530214538340436, -0.05129095987104569, 0.6110815603408225], [0.23619295473345484, -0.4738869201628201, -0.6047736130277932], [-0.2057598214631345, 0.1736307877902406, 0.6689524903608471]]
| null |
[]
| null | null | null | -172.420667 | null | 2.129336 | 0.804505 |
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|
MD_7964639482890510039065165
| 2025-04-16T21:55:48 |
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PO_8212681583236525971509237
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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|
CO_1066230828987648733458838
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu29Zn3
|
Cu29Zn3
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A29B3
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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 | -107.421528 | null | 0.450781 | 0.245177 |
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MD_7964639482890510039065165
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PO_1199788333071617933635165
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1066527684782450413557518
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alpha_brass_nanoparticles
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[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu16Zn12
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Cu4Zn3
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A4B3
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[
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[
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -64.533783 | null | 2.242948 | 1.025056 |
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MD_7964639482890510039065165
| 2025-04-16T21:58:24 |
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PO_7840724529538786690443126
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:44 |
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CO_1066989779387728914487514
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu32
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Cu
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A
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[
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[
true,
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[
1,
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| 1 |
VASP
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DFT-PBE
| null |
[[0.09188972536043162, 0.061441165464254086, -0.14857177674772418], [0.11503994856354434, -0.0829921617868319, 0.011578196926727805], [0.09594178575226922, -0.0935378032228478, -0.07625895382100432], [-0.06534975823561925, 0.09460172618613613, -0.05685585803861757], [-0.16168492294724832, -0.026529168486712298, 0.005969075765031816], [-0.07807209658009308, 0.026992995704153606, 0.13092474520875436], [-0.14448886310417208, -0.048104847410661726, 0.10520290347523811], [0.114239820902415, -0.009630842522680984, -0.13380181093113142], [-0.14662699344798688, -0.09486192194226173, -0.051668912204548306], [0.20941387490785507, 0.07747919992631278, 0.06855386842617], [0.1271220819349423, 0.17454198715754213, 0.013995034977696925], [-0.004245921656777025, -0.021701148814255056, 0.1843090982086288], [-0.0904308807751977, -0.06300593954704112, 0.10523375672695261], [0.09590116230417846, -0.0675459955368297, 0.0011847648658367767], [-0.013683931356242388, 0.07777282003846243, -0.14588394430252938], [0.08893706917135404, 0.08172769268739935, -0.01876391925103471], [-0.038206095818926505, 0.10481209562018778, -0.07286818145758084], [-0.0433030530021618, -0.004039204870289879, 0.05418910864876101], [0.1220559780034215, 0.11525592132554582, 0.14370570473148572], [-0.0652541131553043, 0.017697939404298757, -0.02070613144646245], [0.0036540534447205447, -0.005107755821335374, 0.056350893152223594], [0.09339999203185638, -0.07767100430780458, 0.03588490284827233], [0.05532399409099267, 0.0043780764182874635, -0.13582681268532637], [0.1304999987768181, -0.0375448077905124, 0.09481872738986143], [-0.044696077317071446, 0.08049304839795746, -0.020557007396509033], [-0.16641884020197634, -0.12655798164942886, -0.10416417733418329], [-0.053105131071858255, -0.015276987586434374, 0.005533016474133557], [-0.11284216859974815, -0.1445078892760627, 0.04209977618529633], [-0.013464873269069443, 0.09412195812197566, -0.08885685071689634], [-0.05731711415174934, -0.0629869133751505, 0.03313690656223425], [0.06886702893107217, 0.01782906572408538, -0.11265087843911825], [-0.11309567948466896, -0.04754280400859593, 0.0947667910828087]]
| null |
[]
| null | null | null | -119.31359 | null | 0.233586 | 0.148031 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:52:09 |
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PO_3809813022694260417089033
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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|
CO_1067600182324206444137535
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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']}
|
10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu46Zn22
|
Cu23Zn11
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A23B11
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[
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[
true,
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[
1,
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1
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -185.749101 | null | 1.474782 | 0.543367 |
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MD_7964639482890510039065165
| 2025-04-16T22:46:05 |
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PO_4683855810657874072914576
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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|
CO_1068344135132306283167217
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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[
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2023
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[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu13Zn15
|
Cu13Zn15
|
A15B13
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[
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VASP
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DFT-PBE
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[[0.5389975656976519, 1.8007757473598525, -0.42520974493285435], [-2.7555244794564167, -0.23751295968597347, 0.7774335518307509], [0.044731044335681217, -0.02729587179181761, -0.47262759327200654], [0.3864817149390909, 0.1948357134727541, -0.06100870571938919], [0.9683241628509444, -1.171155496505511, -0.6352895358568806], [-1.418390315806723, 0.3066278430724855, -0.09861110624643532], [-0.11506411694405402, -0.03688197709951257, -0.04798400550811326], [-0.35717472535634986, -0.9558532785079437, -1.0871431205286528], [0.31520967503687347, -0.5025747878278235, 0.13043109318132234], [-0.9719113675836167, 1.8631769631732895, -0.3449727785241272], [-0.053433203981755766, 0.11485380061153352, -0.1981966610261869], [1.0363293576174581, 0.045096141147636125, -1.0201051752033885], [1.1358172104334472, -1.1887084256267515, 1.3359673965140237], [-0.024517022254065032, -0.06924703814802244, -0.0872540242903281], [0.16828391926811784, 0.5395416113695509, -0.8254165288971402], [0.9467392279514805, -0.28285901217249704, 0.9468564703079956], [-0.5970875538048495, 0.10588990254674763, 0.291003756404263], [0.04126982371417629, 0.20874487356651233, 0.2434866634387625], [-0.25947893224411134, -0.4659149541406553, -0.1923016330652699], [0.29259475575100735, 0.22341302365244725, -0.11336513121630894], [-0.06300182578014585, 0.3386905422541932, 0.4070469498693905], [-0.5581075555887509, 0.013194907316567573, 0.36942089518269655], [-0.05734385363656857, -0.09557874582376194, 0.15053610044021395], [0.031492942466713345, -0.13508273509814506, 0.24253175529819873], [0.35936993421583646, 0.3798096992558304, -0.19960768307126334], [0.011001241119666666, -0.33209154593332374, -0.1640796495011554], [0.4859664824299085, -0.360662685462674, 1.1400955280045244], [0.46842795149280125, -0.27323074075412557, -0.06163605517091734]]
| null |
[]
| null | null | null | -56.701631 | null | 2.872931 | 0.923147 |
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MD_7964639482890510039065165
| 2025-04-17T00:16:40 |
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PO_1169093735185113200351096
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
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CO_1070146033266882981806028
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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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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu14Zn16
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Cu7Zn8
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A8B7
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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 | -62.614855 | null | 1.858823 | 0.993715 |
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MD_7964639482890510039065165
| 2025-04-16T23:04:44 |
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PO_3444208197049502989484067
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1070397465104859141647959
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu21Zn7
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Cu3Zn
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A3B
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[
"Cu",
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[
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[
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.00160694019346351, -9.281686557445234E-4, 0.038121763597573535], [-0.0012238456513418091, 7.070536851239444E-4, 0.017511791452287945], [0.0908561414279959, -0.05245618434412996, 0.0575989071840751], [-0.028640045124845966, 0.07622090147722312, -0.017640860888626934], [-0.0803290119430087, -0.013307007464463588, -0.017640860888626934], [0.034716078829154715, -0.02004278653460071, 0.0694799801984669], [-0.010631002099092672, 0.0061377402077377454, -0.026093109195814042], [-0.008872880972228115, 0.0051231824471926245, 0.2582226906784693], [-0.039465936930601894, -0.03449702074198177, 0.20746703472467018], [0.010141978059417859, 0.05142671417858949, 0.20746703472467018], [0.04084816260741147, -0.02358319716883952, 0.24646760177524504], [-0.06455374434138517, 0.03727021385025336, -0.12343871790109297], [0.06133215064152952, -0.041302219628476515, -0.08104275049933746], [0.06643476425424581, -0.032463791453996256, -0.08104275049933746], [-0.05991084417921492, 0.03459009471798717, -0.1144820189283738], [0.002254858479467997, -0.0013020072223518743, 0.006787201156327957], [0.004745230113690007, -0.0027392545313856377, 0.023104971767264778], [0.02901594057490095, -0.016751773018387445, 0.0890460839940786], [-0.0344558830730291, 0.017480938200573445, 0.04480612058151983], [-0.03236711793195749, 0.021098996184960406, 0.04480612058151983], [0.03166880600148599, -0.018284151186874247, 0.09017582722769119], [-0.00805886934782724, 0.006386108884039465, -0.4659226674535839], [-0.009559880043737635, 0.0037872366479548003, -0.4659226674535839], [0.013948240879263267, -0.0038057485989835002, 0.0015889424632967186], [0.01027001905403303, -0.010176945078027624, 0.0015889424632967186], [-0.014039772192682948, 0.008106177667122806, -0.01885185101842104], [-0.0038381445132837245, -3.5995460333582624E-5, 0.003919905630327147], [-0.0018882190049273628, 0.0033419213815421922, 0.003919905630327147]]
| null |
[]
| null | null | null | -83.809449 | null | 0.466036 | 0.115164 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:55:10 |
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|
PO_8886936143134982981647651
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1071791534327192649251549
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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1,
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] |
[
3
] |
2023
|
[
0.8089789253415741,
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] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu38Zn2
|
Cu19Zn
|
A19B
|
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[
"Cu",
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[
true,
true,
true
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.0, -0.0, -0.16341373348498411], [-0.0, -0.0, -0.16341373348498411], [0.0, 0.0, -0.07548093765693703], [0.0, 0.0, -0.01969105946505542], [0.0, 0.0, -0.01969105946505542], [-0.0, -0.0, -0.07548093765693703], [0.0, -0.0, 0.013736896105018947], [0.0, -0.0, 0.44025893267746335], [-0.0, -0.0, 0.44025893267746335], [-0.0, -0.0, 0.013736896105018947], [-0.0, 0.0, 0.014169870070745754], [0.0, -0.0, -0.0030719554290403227], [0.0, -0.0, -0.0030719554290403227], [-0.0, 0.0, 0.014169870070745754], [0.0, 0.0, 0.007775019432053846], [0.0, -0.0, -0.0026009291195322986], [0.0, -0.0, -0.0026009291195322986], [-0.0, 0.0, 0.007775019432053846], [-0.0, 0.0, -0.006997003267986553], [0.0, 0.0, 0.008988066445295581], [0.0, 0.0, 0.008988066445295581], [-0.0, 0.0, -0.006997003267986553], [0.0, -0.0, -8.829172198965908E-4], [0.0, 0.0, -0.002099049558309775], [-0.0, -0.0, -0.002099049558309775], [-0.0, 0.0, -8.829172198965908E-4], [-0.0, 0.0, 0.005019824053949051], [0.0, 0.0, -0.00743974743008962], [0.0, 0.0, -0.00743974743008962], [-0.0, 0.0, 0.005019824053949051], [-0.0, 0.0, -0.007970937580440917], [-0.0, -0.0, -0.001473242769367346], [-0.0, -0.0, -0.001473242769367346], [0.0, 0.0, -0.007970937580440917], [-0.0, -0.0, 0.21240766876588535], [0.0, 0.0, -0.1771100061419123], [0.0, 0.0, -0.1771100061419123], [0.0, -0.0, 0.21240766876588535], [-0.0, 0.0, -0.23412372998513573], [0.0, 0.0, -0.23412372998513573]]
| null |
[]
| null | null | null | -141.954074 | null | 0.440259 | 0.070236 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:59:47 |
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PO_1063432511530533197690285
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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|
CO_1073113362906121488542789
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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,
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
|
Cu35Zn
|
Cu35Zn
|
A35B
|
[
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[
"Cu",
"Zn"
] |
[
0.9722222222222222,
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] | 2 | 36 |
[
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[
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -124.009487 | null | 1.383192 | 0.78288 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:10:42 |
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PO_8440038270085634742874130
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1073621675191003700498263
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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1,
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] |
[
3
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2023
|
[
0.8089789253415741,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu22Zn10
|
Cu11Zn5
|
A11B5
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[
"Cu",
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[
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -90.489836 | null | 2.5712 | 1.06055 |
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MD_7964639482890510039065165
| 2025-04-16T22:44:52 |
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PO_5159365897811496200801750
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1073997465455419443472895
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
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1,
1
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] |
[
3
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2023
|
[
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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,
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.033422813361455285, -0.03328294528701622, 0.3962668237203444], [-0.0019411837537039202, -0.021819933833355877, 0.3478128203444469], [-0.08011972405221202, 0.05277808660368456, -0.5052178830580322], [0.005309844620065345, 0.0744900340560397, -0.3227815772284735], [0.17329808689258588, 0.026234005711976923, 0.08812305754695315], [-0.12563598364402723, -0.10010594629200281, 0.010603748393411532], [0.15709601597557846, 0.0642961196895691, -0.13999097322506], [-0.1226360191356541, -0.02885087567822838, 0.08527118864680959], [0.09895100623615671, -0.11012296868197695, 0.1422658863181424], [-0.13885094557420924, -0.009916235101040104, -0.012267767102546866], [-0.05537284507287396, 0.015147918150095386, -0.15516100287221743], [0.054337718477852515, 0.09230110204995828, -3.8823675074078397E-4], [0.16236112338065778, 0.0405720260045667, -0.07890410593466074], [-0.2250698432695159, -0.06243001218170379, -0.0317001734740624], [0.11738890946074156, -0.15370267250784544, -0.12142502900585998], [-0.01628383203405087, 0.10564204809130782, 0.1792111125836697], [0.011535002374327506, 0.15366564860578802, 0.10059188500650618], [-0.027656854836877257, -0.03601088695943987, 0.08428388459194561], [0.08566970981478855, 0.018707869177086705, -0.24179693368653174], [-0.14981876233785185, -0.20296708796211044, 0.024179179147791264], [0.1479058607315529, 0.12168779586629513, 0.16785300218583865], [-0.04314415875583213, 0.09397591939719369, -0.030808000278651455], [-0.2667248184092615, 0.04814907040478584, 0.04882372817560956], [0.14246591823342475, -0.06589071858234681, 0.12851202092468048], [-0.001777147298755165, -0.10794112956489993, 0.40793295241445854], [0.1526757734466145, -3.4401375661666825E-4, 0.2724316415347201], [-0.0667859771029292, -0.03973487444137994, -0.38770761747388033], [-0.020599173507185518, 0.06547214280075343, -0.45601054611943903]]
| null |
[]
| null | null | null | -100.68832 | null | 0.514247 | 0.25071 |
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MD_7964639482890510039065165
| 2025-04-16T22:54:05 |
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PO_1049383871780003365901114
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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CO_1074171799720334713089978
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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] |
[
3
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2023
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[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu26Zn10
|
Cu13Zn5
|
A13B5
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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 | -103.0507 | null | 2.346211 | 0.826687 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:35:01 |
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|
PO_7893908968738679632677905
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
10750896161450516521746429107728628525725175279627296514946913394364991222050699249716931090396536531310703493753255964561474291397858740415244169528660123
|
CO_1075089616145051652174642
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu46Zn22
|
Cu23Zn11
|
A23B11
|
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[
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[
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 | -185.08266 | null | 2.35559 | 0.747347 |
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MD_7964639482890510039065165
| 2025-04-16T22:59:53 |
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PO_6390261555782929897435375
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1077282052413059505272631
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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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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 | -116.079483 | null | 1.168965 | 0.679795 |
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MD_7964639482890510039065165
| 2025-04-16T23:49:49 |
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PO_2882022941775407234966587
| null | null | null |
[
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[
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CO_1077444920393744333439678
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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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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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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -142.130167 | null | 0.209893 | 0.037778 |
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MD_7964639482890510039065165
| 2025-04-16T21:54:28 |
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PO_6845236696642745476940156
| null | null | null |
[
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[
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CO_1077622485116077560894304
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu46Zn22
|
Cu23Zn11
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A23B11
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[
"Cu",
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[
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[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.843833349066387, 0.21497774463370314, -0.315705898168615], [-0.2775049445583076, 0.09479610167193747, 0.3779147953796982], [-0.20815403379617967, 0.06708679630714556, -0.6059156975620916], [-0.18345292047355147, 0.7841215083607305, 0.28323696450599967], [0.31521995945411163, 0.4314385022331499, 0.04670822354971872], [0.445353832977251, 0.7301185476639803, -0.6437978342380158], [-0.08834108719240229, -0.685539712703424, -0.5529874584667298], [0.051044133857329706, 0.5197528499407329, 0.051433913270656204], [-0.080562982435177, 0.8556624857737258, -0.7715534362748292], [0.07699017588663797, 0.07716912474658205, 0.5789957212203289], [-0.5080327280561184, -0.7146307295241635, 0.3411336055691197], [-0.0513711783255034, -0.096874068174909, -0.1877811174682338], [0.09736103533113619, -0.10583076714762817, -0.1350919910736594], [0.026132189981319078, 0.38191594790620687, -0.08703290931970752], [-0.35926657582259286, -0.06738710129050003, -0.16693511794733232], [-0.5477938277614557, -0.1437838663024958, 0.41754888253214417], [0.8240903532942786, -0.11274292397339986, -0.41378272893952756], [0.20689676378881383, 0.4669408247601624, 0.6694615690141363], [-0.24293079068703957, -0.09784697404563955, 0.3872515035693676], [-0.18460683208767376, -0.3833326263807643, 1.2819433527619353], [-1.0648423901894128, 1.437932251221825, -0.22811660187632268], [-0.6201477883571282, 0.4284148835651289, 0.11313578871189782], [0.7365946451988538, -0.8421693303572515, 0.3001918547648409], [0.5862858303796032, 1.2056232066583639, 0.8960123683659483], [-0.4390649118361122, -0.9863861706254741, -0.19863169187536137], [0.41718892792880835, -1.0646043059303492, -0.20366488567172], [-0.10895414466285933, 0.21197675168360613, -0.13854704104482143], [-0.637637468312354, 1.1605553476581327, -0.292394723835725], [-0.5007235927249535, -0.13793306133570288, -0.37145001070378675], [0.12565398137419403, 0.26167362688273604, 0.4580946832727535], [-0.3905358322143761, -1.3008383983327567, -0.2883179808425158], [-0.05513990302242949, -0.02547810104497169, -0.6061347556492644], [-0.30361605148428844, -0.05705074774528082, -0.33800971383302664], [1.168883154516738, 0.42044394598468804, 0.324848745093345], [0.2415670769612587, 0.4239658446678981, 0.5478524489397132], [-0.11541995778049459, -0.5231137974941658, -0.686594379691198], [0.4062396231161944, 0.6581183710213007, -0.20239784546797793], [-0.13964181725982425, -0.24203193262042383, -0.6693366133446926], [-0.46774866573422036, -0.11279177495528114, -0.8712814302333293], [-0.08478576415316814, -0.0635607838570402, 0.12494487080562244], [0.2198386744413225, 0.10026381209660866, 0.09020308093337233], [0.32512488169618975, -0.1261630600274833, -1.325331252206312], [0.42365679792989114, -0.26381484255172233, 0.26491681785879184], [0.5572986861729692, -0.7138465427097533, 0.5801984838163324], [0.04558722207075857, -0.24665477816897965, 0.3114136966342662], [-0.1683749363606756, -0.36741286271694457, 0.33367586040886327], [-0.275646036142509, 0.12849813696140897, -0.19805884983519548], [0.3397369817081767, 0.48595876911697977, 0.1039600316520057], [-0.5761757340136238, -0.48061344325744276, -0.1709990054189938], [0.013074065414019115, -0.02112213612374628, 0.011774115075114876], [0.3085587424089512, -0.7277623876747163, -0.4262458999695996], [0.17645797408901256, 0.35188802067507036, -0.42401058188288415], [-0.02270182261152865, -0.2127717371361164, -0.47238693790863345], [0.6548067886706112, -0.32504774856690355, 0.020909762907778146], [0.14618682039019337, -0.27760573184724163, -0.7135817189658705], [0.36162890646219975, -0.5397776387451668, 0.6284524552769476], [-0.13218098677439638, -0.24270607617038564, 0.5061589072353244], [0.1802986897066058, -0.8088452474012826, 0.41623761933427794], [-0.24422559881732472, -0.6132916816053046, 0.4350904987944228], [0.30348955315225895, 0.053897031199197074, 0.44568859075835326], [-0.40179058421896363, 0.421930558496465, 0.3622197462325324], [0.44163293082048233, 0.13801687933619394, 0.012462142588348213], [-0.43387950866462865, -0.10838695905217445, -0.1259609712287533], [-0.8504976514367186, -0.1498079636997518, 0.35547059741998566], [-0.495363868681283, 1.1975993043291464, 0.046434143830321586], [-0.32422396674612636, -0.36540585869291636, 0.07849581457030554], [0.5926606264046806, 0.31937280713488325, 0.6429637680000005], [-0.0740400908018699, 0.3248559441854117, -0.015405028581049545]]
| null |
[]
| null | null | null | -185.495301 | null | 1.803767 | 0.755115 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:44:42 |
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|
PO_7284064100120555518933176
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
10779695237250651309470195645760076810885613115840308584942067877209631904372378504687081629346437753910598993732811872391672279866255700581722626867464901
|
CO_1077969523725065130947019
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu21Zn7
|
Cu3Zn
|
A3B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30,
30,
30,
30,
30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.75,
0.25
] | 2 | 28 |
[
[
3.6487812504,
0,
0
],
[
0,
3.6487812504,
0
],
[
0,
0,
31.714387250810002
]
] |
[
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[
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[
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[
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[
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[
1.84132958097,
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[
0.02467023174,
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[
1.83358772146,
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[
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[
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[
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[
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[
1.8466901439799999,
1.80075228861,
25.90684959599
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11154316791477514738055310393573627767625405715345354236362420738430676908548978833218836561685110377742650855751347451448787714983770216774937615898770164
| 1 |
VASP
|
DFT-PBE
| null |
[[-0.10856385102867092, -0.09033369303229705, 0.15871581169058968], [0.26628670223491563, -0.0015431768065868779, 0.05660080449111104], [-0.1576308056719631, 0.10773595544099852, 0.1788089918696574], [-0.04829613757129162, -0.03878716539288291, -0.33048666262330784], [0.146503066220267, 0.08078975383527856, -0.12131190041624015], [-0.05217284864921847, -0.03832385239630351, -0.11211403185928599], [0.02407890607971914, -0.16498673510156167, 0.06988518623765066], [0.08864293483834247, -0.17523412843767075, 0.16396703513239747], [-0.047067149711330726, 0.15189004396961858, -0.13858766449291218], [0.08895506690152082, 0.08570570527512214, 0.22304175619014946], [0.11024072525935397, 0.14363165692737093, -0.07180117316912107], [-0.048534221830355176, -0.13927414934355978, -0.23235275333672345], [-0.09379491365380196, -0.0023001099153159297, 0.15199391658372408], [0.06930411666369425, 0.05992884190938171, -0.06414391031444423], [0.032247818691994765, 0.06856775238944154, 0.11750203805036138], [0.10211397875775481, -0.061847914166023574, -0.02198499873002845], [-0.1598059599178353, -0.05117114641022105, -0.16518368169167255], [-0.01123006940321587, -0.13021512041932087, 0.0590268985175945], [0.06948512240708599, 0.1544297808065838, -0.13765383940768666], [-0.02411592998177654, 0.013913788081515407, 0.11683097982557103], [-0.023083888711926535, -0.058584154355491434, -0.001999804931961469], [0.0645979673355093, 0.0331950135196299, -0.19534479212604333], [-0.09907801878904808, -0.030031012556307985, -0.04056277002905235], [-0.09754306951625173, 0.10466091468678675, -0.03846886267936166], [-0.19171696394528012, -0.08191898284802925, -0.10467017066230108], [0.09772407525964347, -0.01113493854376283, 0.0601689830518929], [0.172074755462106, -0.051291988312769515, 0.21686390675518286], [-0.16962397883425093, 0.12252494742948189, 0.2032627649577077]]
| null |
[]
| null | null | null | -85.359422 | null | 0.336242 | 0.196879 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:45:21 |
772710949060329908494776066562240111968712679401020290245763877251914026546256615875492858150432376779316784223971853160385114512180081877135507019293215
|
PO_7727109490603299084947760
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
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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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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu12Zn18
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DFT-PBE
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| null |
[]
| null | null | null | -55.934937 | null | 2.892041 | 1.145474 |
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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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"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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Cu12Zn16
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Cu3Zn4
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A4B3
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -55.879909 | null | 2.859742 | 1.043602 |
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MD_7964639482890510039065165
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[
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[
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alpha_brass_nanoparticles
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[
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"Jörg Behler"
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53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
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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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Cu46Zn22
|
Cu23Zn11
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -185.474875 | null | 2.351011 | 0.803487 |
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MD_7964639482890510039065165
| 2025-04-16T22:49:16 |
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PO_4541496346684675804427011
| null | null | null |
[
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1079499117486031675810237
|
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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Cu25Zn3
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Cu25Zn3
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A25B3
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[
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[
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[
true,
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[
1,
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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -93.484737 | null | 0.485326 | 0.211992 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:33:37 |
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PO_1008353370221357049358242
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
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CO_1079869284698558226909753
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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2023
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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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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| 1 |
VASP
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DFT-PBE
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| null |
[]
| null | null | null | -105.172567 | null | 0.436134 | 0.230351 |
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MD_7964639482890510039065165
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PO_3027334035197285648907152
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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CO_1080563517878072485648481
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu24Zn8
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Cu3Zn
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A3B
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[
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[
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[
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[
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -85.936327 | null | 8.257288 | 3.613283 |
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MD_7964639482890510039065165
| 2025-04-16T22:55:10 |
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PO_1722893829871631245611646
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_1080582354492202332849626
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
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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
|
Cu68
|
Cu
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A
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[
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[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -185.765271 | null | 1.125037 | 0.566044 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:03:13 |
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|
PO_4849851659308000870836256
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
1082047249118565394689412940141162050130874992396235979354343759803384629719432724733131360361085299989760167099182166581775664191758068574201969782512568
|
CO_1082047249118565394689412
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu26Zn10
|
Cu13Zn5
|
A13B5
|
[
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30,
30
] |
[
"Cu",
"Zn"
] |
[
0.7222222222222222,
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] | 2 | 36 |
[
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[
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[
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[
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[
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] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[0.4964725288595574, -0.818804677054723, -0.21126866955675838], [0.06525205627185666, 0.28739906816228566, 0.29014192223970464], [-0.8219362821037447, -0.951750310250777, -0.927845210822383], [2.931058912877442E-4, -0.1462130456541507, -0.46241670961709297], [1.278659024116927, 0.7374636784554788, 0.44972368186174794], [0.07752393714129881, 0.4074336439575455, -0.748837729700029], [-0.1306259828879856, 0.05242173154638209, 0.7761994217621708], [0.25647074020194766, -0.846423479547819, 0.1385578396829215], [-0.9433124601277234, 0.3678185829769902, -0.5967373693978899], [-0.26798980172955594, -0.027079899029816116, -0.3767567699986807], [1.1874532125028332, 1.2732082829806985, 0.8442406119890182], [0.3685585467972763, 0.38145674867652274, -0.2803897235936133], [-0.27984464947999044, 0.40483991393007995, -0.8193034712907742], [0.265252604081618, 0.19944210395372886, 0.6572616790653615], [-0.10756677677743068, -1.126983410246724, 0.06638385638891689], [-0.723316434102657, 1.1340421200181396, -0.594122556315086], [-0.18210463337362784, -0.7945303670474788, -0.3189115510217515], [-0.9881905716299104, 0.08608879981724384, -0.17635204459145942], [-0.22064805807796622, -0.8210163409817908, 0.10729886770837643], [1.3373419088779046, 0.7216153914914643, 1.2661459736632497], [-0.5281017398546765, -0.1801511083192381, -0.5378374834331867], [0.9741312590444748, 1.1081721826763937, 0.2076850643701193], [0.05318020731769687, 0.8507856151193874, 0.27040869666397277], [0.2646010862495801, -0.21791291731347584, 0.7668097488237249], [0.6027326704268791, -0.14150998165113718, -0.2703819571791535], [0.16323889839193528, -0.14260784319131145, -0.20932080093184968], [-0.14507970287450475, -0.01946377384409194, 0.4162005954322205], [0.45076652176969795, 0.47111475549627224, 0.10118581010201029], [-0.576981518104234, 0.5869815712057652, -0.02999193177080295], [-1.1151923258831662, -1.0578232754243642, 0.0838627377060427], [-0.3555945246477055, -0.47670279360263, 0.17482583707331553], [0.346230562752355, -1.2513132729015042, 0.9459241878853559], [-0.7204887335830231, -0.1965269858875706, -0.39476478458271014], [-0.0736317994375147, 0.1031629893160478, 0.008030072979560375], [-0.4431498823631119, 0.6761433548937732, -0.6435906032306667], [0.4355975205642643, -0.6327785953881824, 0.027945846961269727]]
| null |
[]
| null | null | null | -101.149367 | null | 1.977963 | 0.948688 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T21:50:49 |
9187153257120431772573502669932455097857560696177564124425732454774720920008130044590117083712191530310258997555366971823983025600939412979321741307609171
|
PO_9187153257120431772573502
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
10853720714779354296630332541145586946066871767933863745808116925726401549762703118636008983782649271163147812797826091613720139190546817978566344600299743
|
CO_1085372071477935429663033
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu226Zn52
|
Cu113Zn26
|
A113B26
|
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[
"Cu",
"Zn"
] |
[
0.8129496402877698,
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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 | -792.550011 | null | 1.273646 | 0.609584 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:32:29 |
11924260109406416666861969365845796858361531693002676352417885355854247294951993015732283038138798204323049653082843724064440044086544224826413630420029945
|
PO_1192426010940641666686196
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
10865075796541512964187990265166359750496326048412808351300954214290004002788233976405315157644591761537505517410549927101500882425719426490860204083754603
|
CO_1086507579654151296418799
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.8089789253415741,
0.19102107465842588
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
|
10.60732/f127f7e7
|
13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580
|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu27Zn
|
Cu27Zn
|
A27B
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
30
] |
[
"Cu",
"Zn"
] |
[
0.9642857142857143,
0.03571428571428571
] | 2 | 28 |
[
[
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0,
0
],
[
0,
3.68876586452,
0
],
[
0,
0,
24.951605734439998
]
] |
[
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[
0.01011257247,
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],
[
1.2888793765100002,
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[
3.9038710232500002,
1.85919988826,
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[
2.62123064357,
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17.03144003429
],
[
5.2039424933100005,
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[
3.92367811836,
1.86598922917,
18.36237839876
],
[
1.32412256471,
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[
0.00780006898,
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],
[
2.6280887774900004,
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],
[
1.29610264256,
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[
3.92592182884,
1.83274103826,
20.9666277524
],
[
2.6007991196,
0.01200173436,
14.4254179377
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1812069158107196925176246148072621541298937370157220673981978272628554388357282577458458879678148955452138901545077143594403720437843384233488294559895931
| 1 |
VASP
|
DFT-PBE
| null |
[[0.03494490711270392, -0.013518866459569815, 0.5500198898726568], [-0.09921377309659186, 0.01602980692826816, 0.5769326671223527], [0.0523471695214054, -0.06384514799367551, -0.1343628258914734], [0.08911498958957433, 0.008846141487408882, -0.2612560795428665], [-0.1446117618901682, 0.06880583664850509, 0.07785972336412494], [-0.02365878763554004, -0.020920047325016313, -0.035132083506438545], [0.04498404099974011, -0.10788302260750429, -0.17096712372555548], [0.12750466225620208, 0.08283892396998323, -0.17775483910274534], [-0.01320519173380574, -0.02197779963796173, 0.11181989752627441], [-0.11525077911692676, 0.06345485435948708, -0.02394109488872771], [0.11587092947638819, -0.029300818932398165, 0.07514309455066327], [0.0025078551435268924, -0.08423709049351195, 0.12424090244566996], [-0.05706103216251899, 0.052248953336780896, -0.23657707771730035], [-0.012158238058960394, 0.11193199767417043, 0.007028884961424869], [0.13873267477597032, 0.06463293435411904, -0.1177920586164777], [-0.18384269988687796, -0.13022077684880184, -0.21822402093493037], [-0.0876011233721162, 0.12574294158330418, 0.09920194601676799], [-0.08259878282747204, 0.026064827048409088, 0.10952081605268231], [0.13973386279410582, -0.05649487499355793, -0.017343127009582016], [-0.10002007140806413, -0.0252317892521176, 0.1830780534652203], [0.10750507027400168, 0.003976984145998972, 0.04036016700946047], [0.00649820903193548, -0.08322510383727638, -0.009155188225415785], [-0.043345219112838285, -0.03303920459847167, -0.021458950788296235], [0.023177991129655757, -0.08392084466343834, 0.1906468703316489], [-0.048648893082560735, 0.17085296669421182, 0.3190946136485909], [0.08123918286858643, -0.028094971011223144, -0.5411968883240338], [-0.054399939202143414, 0.03829197070286519, -0.6172234143154556], [0.10145577605451216, -0.05181186560415883, 0.11743467511745138]]
| null |
[]
| null | null | null | -97.999985 | null | 0.620798 | 0.231931 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:45:26 |
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|
PO_9967242536314782620883414
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
10868057770244129793636702657842316521834643554548007375456627912765633395652815509056198432581821508289347679131769475454920782193723642107474594560490409
|
CO_1086805777024412979363670
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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 |
1163107339461991196885156998444308255387649260481464355014192147638502575921606709852513538191958392204136087852042048241421054162090570397370815710395292
| 1 |
VASP
|
DFT-PBE
| null |
[[0.10953984222457291, -0.03014414114592781, 0.30831860126644], [-0.26027186081317394, 0.102730015350321, 0.061319809340843724], [-0.43372884195208955, 0.18405198777767467, 0.001654762733620984], [-0.21446660909696627, 0.07165102067744385, -0.08997990907930412], [-0.06414699563961568, -0.13387071652662713, 0.25551480361966006], [-0.1927418061230634, -0.2628609628528824, -0.33946290198877954], [-0.19841674755508365, 0.05127193369915509, -0.46529891754808916], [-0.2305756060379683, -0.5085099250159694, 0.6050878019744191], [0.3743928966964881, -0.4212055070811742, -0.3241159803651256], [-0.3679157707198909, 0.0726177558978315, -0.30921488822874627], [0.024423948278059625, 0.026416039897092472, -0.07110080435520194], [0.315346972007003, 0.46509065809901623, 0.27281473607684176], [0.03090621646327595, -0.17304406178680318, 0.25865977841109133], [0.06792806163722757, -0.07832612168587579, -0.1689976578244466], [-0.12361406721500372, -0.4192139296830033, -0.01966020621334092], 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| null |
[]
| null | null | null | -340.409792 | null | 1.220833 | 0.512335 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T22:46:05 |
1373645557604680848346619897556557762165781254950072532022899368402407132474472415375996711081550006849433273980471301152847838780002638967072673178234601
|
PO_1373645557604680848346619
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
10895441593587245203323243152383343750340694140518308475140989526535380929196861970959836008286975572942043684453629222227465923489019749712647201441566435
|
CO_1089544159358724520332324
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu154Zn48
|
Cu77Zn24
|
A77B24
|
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[
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[
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[
1,
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| 1 |
VASP
|
DFT-PBE
| null |
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| null |
[]
| null | null | null | -538.758495 | null | 1.715611 | 0.673648 |
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|
MD_7964639482890510039065165
| 2025-04-16T23:56:42 |
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PO_6951723346950554858483009
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:43 |
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CO_1090130990714134665470120
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu21Zn7
|
Cu3Zn
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A3B
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[
"Cu",
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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 |
[[0.12329267917631101, 0.02896914647646729, 0.46146951478945786], [-0.052032980574779404, -0.03132582068659314, 0.46938594495853647], [-0.10805580081710549, -0.04966705038913921, -0.48573251193774014], [-0.009174214397306393, 0.16226085031258566, -0.09730292837374054], [0.03676319208041175, 0.08983798412141743, -0.1264427961763614], [0.07723597345863015, -0.017771987208413557, -0.13909365782102995], [-0.04512390907417917, -0.05030005627014835, 0.38292073547037575], [-0.20922669851412043, 0.043276827738204474, 0.10154010827586514], [0.2828677539271495, 0.11369474678879216, 0.1123197202040493], [0.04169199904180303, 0.023890187023398787, 0.090535781831027], [-0.11918302604793969, -0.11629104792056728, -0.12075808454796488], [0.17605379649155262, 0.08288417540583116, -0.18363084089177176], [-0.17749207224231017, -0.030562202706659276, 0.03972407580327987], [0.1608601126847474, 0.031030143690995854, -0.03547815414650285], [-0.1295507470657353, -0.009322824226397899, -0.21754679205979713], [0.16122006728808322, -0.09651102824640173, -0.1390391504096677], [0.12560101662541748, -0.049296811368565216, -0.13012873131452027], [0.14493674947489424, 0.19017481558041704, 0.7237303818964932], [-0.13449086688608858, 0.18148808256019977, 0.6427236268574893], [0.040102028136782486, -0.09601069134776492, -0.4428367218582097], [-0.026208808889743414, -0.08692903670560204, -0.43060083644910124], [0.002356159989263937, -0.05580119105084359, -0.5625036297372051], [-0.2138829684187003, -0.07837188734258563, -0.3004088559685662], [0.175832681520932, -0.11588275655621208, 0.32413089277012097], [-0.15277501807296281, 0.0633139578433242, -0.12289981443781306], [-0.14003673888176982, 0.13500303086454926, -0.3739815200069615], [0.3336007841630247, -0.12987007822098037, 0.250500635995192], [-0.36518268683884814, -0.13190896393844687, 0.30940669261023807]]
| null |
[]
| null | null | null | -83.512328 | null | 0.762207 | 0.347919 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-16T23:00:55 |
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PO_1707782119853567577616955
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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|
CO_1090953846447561252935403
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu20Zn8
|
Cu5Zn2
|
A5B2
|
[
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30,
30,
30
] |
[
"Cu",
"Zn"
] |
[
0.7142857142857143,
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[
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[
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[
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[
true,
true,
true
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[
1,
1,
1
] | 3 |
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| 1 |
VASP
|
DFT-PBE
| null |
[[-0.051805180732954016, 0.09974599168866699, 0.13609472175438064], [0.09795804575181175, 0.002373129277706911, 0.267972832441113], [0.05653909798768204, -0.12900875827728395, -0.7954626494701186], [-0.1604039987802347, -0.1502599638373692, -0.8696714047146944], [0.00981287670779653, -0.2108927741067034, 0.30228267678936016], [-0.35977668291760595, 0.11861069822863574, 0.16586913810059636], [0.38729572656349176, 0.04787704756883634, 0.12464816536830134], [0.1713831284028393, 0.07791011700859196, -0.28334083712010516], [-0.1581429696504238, -0.04652876046891271, -0.2815318081279117], [0.2318606439718772, -0.11095909180343988, -0.05686511401413192], [-0.16925888202229603, 0.017842949687356904, 0.18771478297704763], [0.18282299991771378, -0.06620696441242042, 0.18243270628352537], [0.04732271747969916, -0.05201806816978406, 0.319458682018822], [0.014983881695146629, -0.10358413620195071, 0.08449780047049947], [-0.20849290534417725, 0.10770201686411257, -0.06258170733596675], [0.15026767715029782, 0.08637573505818869, 0.0296119225538527], [-0.009824189566758514, -0.012524877533501028, 0.5064525273474741], [0.05173473247487257, 0.004636215290965442, 0.4030488826680532], [-0.044352063560454784, -0.09147680600831924, -0.4280878390969552], [0.018042981602639244, 0.05115880510953526, -0.3408770093590274], [0.31609259225677006, -0.022248794032187418, -0.2774890037115884], [-0.17364004376575493, 0.20286270112714305, -0.1832570023251644], [-0.16099586699229118, 0.1390576623606964, 0.3826399708797738], [-0.23080803386755086, -0.10831908189840256, -0.3952296402418753], [0.3718516171969372, -0.02636718891521118, -0.3860919355257644], [-0.32237585696842785, 0.024192034669338974, -0.04217896619803021], [-0.41421056069663537, -0.06528085264012354, 0.6157085196562737], [0.3561149161599568, 0.21533307124928178, 0.6942315879322603]]
| null |
[]
| null | null | null | -80.122925 | null | 0.897015 | 0.409183 |
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MD_7964639482890510039065165
| 2025-04-16T22:47:53 |
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PO_1018805946118199063556888
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1091072406118892396049423
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu13Zn15
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Cu13Zn15
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A15B13
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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 | -57.379181 | null | 3.945788 | 1.184825 |
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MD_7964639482890510039065165
| 2025-04-16T22:49:27 |
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PO_7922359520561148074525529
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1092158465324011672924537
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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[
3
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2023
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[
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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|
DS_agiti2oe5bqb_0
|
alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
|
Cu20Zn12
|
Cu5Zn3
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A5B3
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[
"Cu",
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[
0.625,
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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 | -81.879453 | null | 1.155957 | 0.556377 |
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MD_7964639482890510039065165
| 2025-04-16T22:54:22 |
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PO_1117451356204855450830228
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:40 |
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|
CO_1093154507473321865060465
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures 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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Cu14Zn16
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Cu7Zn8
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A8B7
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -61.916129 | null | 3.267863 | 1.164995 |
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MD_7964639482890510039065165
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PO_1845477550047447264935002
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[
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CO_1093307788022950547990644
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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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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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[
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[
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[
1,
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -77.602394 | null | 1.397939 | 0.879906 |
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MD_7964639482890510039065165
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PO_6303563976500933989195665
| null | null | null |
[
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[
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CO_1094363780193127717672834
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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Cu28Zn8
|
Cu7Zn2
|
A7B2
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[
"Cu",
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[
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[
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| 1 |
VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -107.64643 | null | 1.746289 | 0.706007 |
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MD_7964639482890510039065165
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PO_9130766876739299784802854
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1094699198436993527921898
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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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Cu11Zn17
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Cu11Zn17
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A17B11
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -53.750856 | null | 1.811809 | 0.938054 |
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|
MD_7964639482890510039065165
| 2025-04-16T22:40:35 |
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PO_6456068759409894755525213
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1095399380039305126385849
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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
|
Cu20Zn8
|
Cu5Zn2
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A5B2
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[
"Cu",
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[
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[
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true
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[
1,
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| 1 |
VASP
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DFT-PBE
| null |
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| null |
[]
| null | null | null | -80.910024 | null | 0.857119 | 0.373124 |
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MD_7964639482890510039065165
| 2025-04-16T22:44:20 |
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PO_3120472657144904330448065
| null | null | null |
[
"alpha-brass-nanoparticles"
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[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:42 |
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CO_1096717436324042870795693
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alpha_brass_nanoparticles
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[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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{'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']}
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10.60732/f127f7e7
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DS_agiti2oe5bqb_0
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alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0
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Cu32
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Cu
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VASP
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DFT-PBE
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| null |
[]
| null | null | null | -116.012396 | null | 1.215627 | 0.64125 |
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MD_7964639482890510039065165
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PO_6117559737889700522579390
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[
"alpha-brass-nanoparticles"
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[
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CO_1097768976012196138078163
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alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 |
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[
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2023
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CC-BY-4.0
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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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DFT-PBE
| null |
[[-0.08700205606799301, -0.40988956279401967, -0.09267699750001328], [0.8190304200131008, -0.42967266779335667, -0.16717885863587686], [-0.40832581715295646, -0.5902494447831926, -0.44087856881606285], [-1.0445872304388437, 0.14977505356458967, 0.2928477524150662], [0.388410557392109, 0.36863567992656254, -0.09378000124880662], [-0.17847783363458844, 0.19299891655401757, 0.45061996882405414], [-0.447204513859259, 0.10698570720347428, 0.14308966813891955], [-0.5095116272549667, 0.35698394941658185, 0.6393153709847609], [-0.3009405603397794, -0.18293098629871452, -0.5031687129233275], [-0.27073574113214643, -0.17419591651747782, 0.11341706752336168], [0.03776900808630443, -0.0013822256768095727, -0.03240002806711963], [-0.07497597277054306, -0.46100774445546416, 0.1818917459367978], [-0.11347208915558585, 0.22046088168423159, 0.29184656439693074], [0.10917114586658465, -0.15529110075028024, 0.30934395766508527], [0.11203895561344737, 1.3476031861772853, -0.5752727621801126], [0.20817563107237982, -0.32170788406880896, 0.22885502303402305], [0.4414786645619099, 0.23336782531813047, 0.6768406383825208], [0.7399766758076247, 0.07631500389495233, 0.04051700437234251], [0.3284858292496226, 0.1292108470760139, 0.27768903562687075], [0.2816439082758077, 0.2035779823460575, 0.3067980501777771], [0.36511789501024766, -0.15519288456565575, 0.023096230012612334], [-0.08970377247645935, 0.36366264997104714, -0.025382970185518647], [0.214125680665521, 0.4716438887631759, -0.12759567934875984], [0.21957076537226825, -1.1304873111997673, 0.04499381119611637], [-0.53760659826619, -0.18056505611307433, -0.3100546108962426], [0.7217424040443556, 0.45989188518512314, 0.4649888423683584], [-0.06895907446535376, -0.47876481925888237, 0.07727813956930663], [-0.13112991933265578, -0.46906455691984383, -0.2518818332302778], [0.038422068580928, 0.3737609192572028, -0.5299637335956465], [0.07557298319121862, -0.20178386575885937, -0.002827186298771961], [3.861798672931507E-4, -0.27008782284614197, 0.2365570231036859], [-0.23584894097683815, 0.029259167042583585, 0.40064078637173656], [0.20319180247876434, 0.31922882529354896, -0.22855368960894473], [-0.25957406310356435, -0.477846935020376, -0.5272116235427131], [-0.13240107330329315, 0.1581496545216286, -0.2712278504969927], [-0.11849397009298256, -0.062283973456921826, -0.08049716216485273], [-0.49725671567396756, 0.42031950453610617, 0.2419810247550949], [0.14465598488429232, -0.37713575077390715, 0.022551155898989515], [-0.6376904330611306, 0.1800210104411753, 0.11709117558169664], [-0.3191156967039291, 0.06843405496534538, 0.20870887810617875], [0.46338961548782354, -0.7941056206155426, 0.1599468564339982], [0.49656148906866754, 0.44836151079855274, 0.6694857373946461], [-0.2637958163798317, -0.28334597932872424, 0.06002808653573002], [-0.4034905983884325, 0.012416891152500279, 0.3784269593581589], [-0.3290530148603074, -0.43715560977584655, -0.14607472024229737], [0.29894692605816087, -0.11679601280696125, -0.006676129450155759], [0.3467679235530492, 0.07947900485827425, -0.12524774689328647], [-0.26285890596943473, 0.4063008153987615, 0.6222416957068189], [-0.7533114511986314, -0.5771866922281355, -0.2461390146444856], [-0.13972769214376293, 0.4163286364268357, -0.13391493952075123], [0.1415490624366422, 0.05396079458607371, -0.34027279984628517], [-0.031106762599420197, 0.5783956254744819, 0.07375675510695844], [0.6041704319567747, 0.47822077358698334, 0.024699056439180578], [0.5027995023444773, -0.8514515311355587, -0.34705074502709876], [0.714487776124553, 0.059204818935814786, 0.05152184503804253], [-0.027774097193392355, 0.15286397828207293, 0.3543475390575779], [0.32375653998265175, -0.39946579170227603, 0.3122390211176291], [0.10644217575243717, 0.39078060134464443, -0.45211686575306925], [-0.25380861879984823, 0.19220393110150732, -0.06125398907051945], [-0.04753971868342448, 0.23822772668402606, -0.020686076832848024], [0.337143765901573, 0.29793082563503, -0.7350684376807098], [-0.24780303335362094, 0.03808782502068759, 0.016284860475774685], [-0.1738030517789799, -0.22900363286311454, -0.6003888517383009], [-0.49162085502745234, -0.5339186062445834, 0.1657230993758144], [0.2781446353105216, 0.06299771201325058, 0.3367236474573939], [-0.09823418235465652, -1.0021994905708789, -0.5943796667460403], [-0.5501258193702099, 0.30516797004552776, -0.1483388346972797], [0.449560673848523, 0.37954796083711906, 0.053989076733478664], [0.3090225696263925, -0.6092874437536244, -0.2880716690496617], [0.16978081619713295, 0.5989865714478768, 0.0779749088371924], [-0.38173494216281517, -0.45124577561299656, -0.16001781891294156], [0.06249480401030424, -0.018647191115381524, -0.15533892329043772], [-0.5941518669042148, 0.0066571032782651515, 0.009766082609362873], [0.02691277724969591, -0.24693862808475303, -0.8290423001944558], [-0.15388882045985625, 0.4636744938453208, -0.17186803867561884], [0.2258380892372069, 0.47173182053056223, 0.3997558122683923], [0.10215511642670748, -0.468821844673023, 0.014613128453710727], [0.2830770418179462, -0.0019612383673183443, -0.390491609220252], [0.5075848416853963, 0.621764498746968, -0.17251081475300425], [0.021365876812290827, -0.041748049115751036, -0.24692268723803387], [0.618123815044657, 0.20083204294346707, 0.442296789953206], [0.6264696196334292, -0.24459069562927965, -0.23709901189213728], [-0.0471211429018311, 0.5713765107094333, 0.17670068633583327], [-0.47895662364037417, -0.6315007565463402, -0.4090195010956708], [0.12191610992898244, -0.046580182555103544, 0.2281587679869992], [0.24977404191731553, 0.2089027393711182, -0.5688928239464162], [0.009718774290067308, -0.2845929649188519, 0.18085404823746679], [-0.6886193814453929, 0.006857135193547489, -0.6244034802102815], [0.6074496183931641, 0.47017270287725615, 0.4458947933239785], [-0.044794807722557846, 0.714061487030031, -0.2092750352751398], [-0.2893798469223565, -0.5001224685373826, 0.34085798318713684], [-0.38788759477554824, 0.3028550046086641, -0.2752526571831492], [-0.2332768082255727, -0.3888116496643975, 0.36260952564585885], [0.026596017198760386, 0.47317061050218173, -0.1051638226897331], [-0.3992189656885601, -0.5451018815493657, 0.5648027112107973], [-0.24486477534867676, 0.3023119873784889, 0.7468754628909868]]
| null |
[]
| null | null | null | -339.365704 | null | 1.469533 | 0.604948 |
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
MD_7964639482890510039065165
| 2025-04-17T22:48:22 |
9423280427746869421869801358653168554929724552922199910765907945622329139358492070970955875911009004420746737431453333626993653150466314906555212529169388
|
PO_9423280427746869421869801
| null | null | null |
[
"alpha-brass-nanoparticles"
] |
[
"DS_agiti2oe5bqb_0"
] | 2023-12-01T23:19:41 |
10977839271320050678189574008669274270809027378159270062119232166286595096953767764115518388333706354478069339635492491298040742233066410272057062363184028
|
CO_1097783927132005067818957
|
alpha_brass_nanoparticles
|
[
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
] |
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
|
[
"Cu",
"Zn"
] | 2 | 53,692 | 53,696 | 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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