Datasets:
Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | 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
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | 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
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | 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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| [
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| [
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| 3 | 10289931095147874771708760539542244725388673213806004790636815754969322315653586193117338055974771432203331101452543152857473875772101759007885541120077574 | 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 | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} | MD_7964639482890510039065165 | 2025-04-16T22:42:12 | 11807628507889795098188535533331995357618473632859780219517932496094731109588411855421786507142672451282300642619032669661593018770854304404104341299817603 | PO_1180762850788979509818853 | null | null | null | [
"alpha-brass-nanoparticles"
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| [
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| 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 | [
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| [
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| 2023 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']} | 10.60732/f127f7e7 | 13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580 | DS_agiti2oe5bqb_0 | alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0 |
Cu32 | Cu | A | [
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| [
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| [
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| 1 | 32 | [
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| 3 | 6863014190317659855171183992775423945930104924990413734600626302809098246456028599236882620615146778671340350562361802828819216505315802732569969737852924 | 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 | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} | MD_7964639482890510039065165 | 2025-04-16T23:04:44 | 5192104630661019122532593955282819456628949957064943043543218513666490247624826848507444838439454984946763943816174824156103455491276248345668251653494925 | 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 | [
[
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| [
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| 2023 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jpcc.1c02314', 'source-data': 'https://doi.org/10.24435/materialscloud:94-aq', 'other': ['http://doi.org/10.1021/acs.jpcc.0c00559']} | 10.60732/f127f7e7 | 13374522920618824339924257618767678865189300838507969856822188232443155996630248071116403410932102970704962899765530746072517193071400591264966412290181580 | DS_agiti2oe5bqb_0 | alpha_brass_nanoparticles__Weinreich-Römer-Paleico-Behler__DS_agiti2oe5bqb_0 |
Cu11Zn17 | Cu11Zn17 | A17B11 | [
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| [
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| [
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| 2 | 28 | [
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| 53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory. | [
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| 53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory. | [
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10384977386879837060694279743131641596583374408707554769331757054881106561386219872733251636039380068150067108143593566786627285584271717912464140364473943 | PO_1038497738687983706069427 | null | null | null | [
"alpha-brass-nanoparticles"
]
| [
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]
| 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. | [
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"Zn"
]
| 2 | 53,692 | 53,696 | 2,956,679 | 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 | {'source-publication': 'https://doi.org/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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| [
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| 2023-12-01T23:19:40 | 10081340165654056209819225386702559518315230765648920849648124181787309501617686432158284193504250281183249897690173275092703483146194053088272281852300169 | 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. | [
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| 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 | [
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| 2023-12-01T23:19:42 | 10089556385752096716900758226164948534553935410821976949756147503111000414935835002210030792157499287606926852094138446776124801513134080246431945855143682 | CO_1008955638575209671690075 | alpha_brass_nanoparticles | [
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| 53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory. | [
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| 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 | [
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Cu30Zn2 | Cu15Zn | A15B | [
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| 2023-12-01T23:19:40 | 10104109504742349751277911223324594466375869233094477080657983850948489412764552854579670469594587736909866266624087493442513291652056248541598918929952268 | CO_1010410950474234975127791 | alpha_brass_nanoparticles | [
"Jan Weinreich",
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"Jörg Behler"
]
| 53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory. | [
"Cu",
"Zn"
]
| 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 | [
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Cu24Zn8 | Cu3Zn | A3B | [
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| 2023-12-01T23:19:40 | 10107400865899606190251817161052412624903948618598624649543898305504390547419075599868841371812129624937611095765387223695369449036732020382383231244555633 | CO_1010740086589960619025181 | alpha_brass_nanoparticles | [
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"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. | [
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| 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 | [
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Cu30Zn6 | Cu5Zn | A5B | [
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| 2023-12-01T23:19:42 | 10107981557474889274141773522265207443668751105362359434901482281019608971349927285152238077191151448314673138094510528274885270418386912033476519632329162 | 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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Cu32 | Cu | A | [
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| 2023-12-01T23:19:42 | 10117203375870919449187685155538208315426487378073699339895207242251455027900506167798144260856589973698379146137638136366339671256847531017012483426733193 | CO_1011720337587091944918768 | alpha_brass_nanoparticles | [
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| 53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory. | [
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| 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 | [
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Cu20Zn12 | Cu5Zn3 | A5B3 | [
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| 2023-12-01T23:19:41 | 10145734296791652366781607542439403960553436225703544667427295225257076856647189445726120173592656424013513122047823467931668098038404152149601604475886625 | CO_1014573429679165236678160 | alpha_brass_nanoparticles | [
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| 53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory. | [
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| 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 | [
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Cu25Zn3 | Cu25Zn3 | A25B3 | [
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| 2023-12-01T23:19:41 | 10155283087869520261720514511579401108224495936079303657389484778796199168858723615978550034807536406859883520503298319646144364007882597876297370896247627 | CO_1015528308786952026172051 | alpha_brass_nanoparticles | [
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| 53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory. | [
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| 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 | [
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| 2023-12-01T23:19:42 | 10157592773349809064498750856967943390316304986206441383681766158393641445039737484565019502911123517137705652622776803557856660764309754060044278932848736 | CO_1015759277334980906449875 | alpha_brass_nanoparticles | [
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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. | [
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| 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 | [
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Cu19Zn5 | Cu19Zn5 | A19B5 | [
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| 2023-12-01T23:19:40 | 10174729570835360614796147782090798911718515877734305902574632132636663426340360498634275513031073344184931043998517520329243009180762123236149027491146528 | CO_1017472957083536061479614 | alpha_brass_nanoparticles | [
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| 53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory. | [
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| 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 | [
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Cu28Zn8 | Cu7Zn2 | A7B2 | [
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| 2023-12-01T23:19:43 | 10194180933098788109271946597931577518168307256281439890069885080808973780875620273615922421640277252304493431637194454000830461033762981329232361852830564 | CO_1019418093309878810927194 | alpha_brass_nanoparticles | [
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| 53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory. | [
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| 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 | [
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Cu26Zn10 | Cu13Zn5 | A13B5 | [
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| 2023-12-01T23:19:42 | 10197168287227902311026204331302000228245311623871808704795534233964835217991473020573334402041778178520031825145808563709306610358553040503364799504693963 | CO_1019716828722790231102620 | alpha_brass_nanoparticles | [
"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. | [
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| 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 | [
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Cu26Zn10 | Cu13Zn5 | A13B5 | [
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| 3 | 8418927397055226306827232829408364672503389270516005748411653235620220131584010175717244071378851304261988918634265585285233352744942873420406551033717487 | 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 | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} | MD_7964639482890510039065165 | 2025-04-16T22:49:27 | 1528357719416207786255438948039802870230797060026211768832600048239802573711263471394682591689112862511281193475238736018114602311827755492147769264786592 | PO_1528357719416207786255438 | null | null | null | [
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| 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 | [
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Cu20Zn8 | Cu5Zn2 | A5B2 | [
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| 2023-12-01T23:19:42 | 10222520244994489877768957280267464729490238273552273370119731478724100554346050992218085984951153453536391318158896691777001138231969155648213222532318878 | CO_1022252024499448987776895 | alpha_brass_nanoparticles | [
"Jan Weinreich",
"Anton Römer",
"Martín Leandro Paleico",
"Jörg Behler"
]
| 53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory. | [
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"Zn"
]
| 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 | [
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Cu24Zn4 | Cu6Zn | A6B | [
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| 2023-12-01T23:19:41 | 10252073023094571182015082491025240458167947556377862338554021492674345269552820658343746842732295552636098193552269924090401738283223456625857731117502618 | CO_1025207302309457118201508 | alpha_brass_nanoparticles | [
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| 53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory. | [
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| 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 | [
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Cu25Zn3 | Cu25Zn3 | A25B3 | [
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| 2023-12-01T23:19:41 | 10255402218565322970462243360344098185103785118267228622314018762793239909135151942293563245441328591025923940113180537309322658851956917537315944162387411 | CO_1025540221856532297046224 | alpha_brass_nanoparticles | [
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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. | [
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]
| 2 | 53,692 | 53,696 | 2,956,679 | 0 | 53,692 | 0 | 53,692 | 0 | 53,692 | -163.224091 | 24,625.421391 | 0 | 2023-12-01T18:24:18 | [
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Cu26Zn10 | Cu13Zn5 | A13B5 | [
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| [
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| [
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| 3 | 1487545993993238156489013127642337536120572726653381521819687026730535606281977992972718326422612754482237768297725778462994050460286267110163635422771391 | 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 | 6399742873574872710476750455234674005002028003148247954919828143291972709375174779088747774119152638224344109972033213800673159421880431482946153676233003 | 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 |
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Cite this dataset
Weinreich, J., Römer, A., Paleico, M. L., and Behler, J. alpha brass nanoparticles. ColabFit, 2023. https://doi.org/10.60732/f127f7e7
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_agiti2oe5bqb_0
Dataset Name
alpha brass nanoparticles
Description
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Jan Weinreich, Anton Römer, Martín Leandro Paleico, Jörg Behler
Publication
https://doi.org/10.1021/acs.jpcc.1c02314
Original data link
https://doi.org/10.24435/materialscloud:94-aq
License
CC-BY-4.0
Number of unique molecular configurations
53696
Number of atoms
2956679
Elements included
Cu, Zn
Properties included
energy, atomic forces, cauchy stress
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