property_id
string
property_hash
string
last_modified
timestamp[us]
dataset_id
string
multiplicity
int32
software
string
method
string
energy
float64
atomic_forces
list
cauchy_stress
list
cauchy_stress_volume_normalized
bool
electronic_band_gap
float64
electronic_band_gap_type
string
formation_energy
float64
adsorption_energy
float64
atomization_energy
float64
max_force_norm
float64
mean_force_norm
float64
energy_above_hull
float64
configuration_id
string
configuration_hash
string
structure_hash
string
cell
list
positions
list
pbc
list
chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
elements
list
elements_ratios
list
atomic_numbers
list
nsites
int32
nelements
int32
nperiodic_dimensions
int32
dimension_types
list
names
list
labels
list
property_metadata_path
string
configuration_metadata_path
string
hash
string
configuration_metadata
string
property_metadata
string
PO_4401646777506226161949490
4401646777506226161949490351168003925942332145981027738386033317663777635853724989275347572135914995891867434573542143926220089759830265456750767353542063
2025-04-16T21:37:17
DS_vmnudsz7kx0a_0
1
VASP
DFT
-9.835279
[]
[]
null
null
null
null
null
null
null
null
null
CO_9727756306545350840115614
9727756306545350840115614233726375592001193346782934647319517463347447748581912909140710424782786173592081796939632795644046171756162050042463260263423530
11918525912408096666997529435101576882757656107879805837912667104776983403187847986996121313505996591070961182441129862693617763361434036447708118163421605
[ [ 2.4944629074143494, 0, 0 ], [ -1.247231453707175, 2.160268246618817, 0 ], [ 0, 0, 4.15057426 ] ]
[ [ 1.24723147, 0.72008941, 2.07528713 ], [ 0, 0, 0 ] ]
[ true, true, true ]
CuNi
CuNi
AB
[ "Cu", "Ni" ]
[ 0.5, 0.5 ]
[ 29, 28 ]
2
2
3
[ 1, 1, 1 ]
[ "AlNiCuData_993" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4404607514183336355810884
4404607514183336355810884409925289719735508914248322008877318028686848110417903489886565180684698114306137708890203603034724272082320429986443581891286050
2025-04-16T16:31:33
DS_vmnudsz7kx0a_0
1
VASP
DFT
-4.072891
[]
[]
null
null
null
null
null
null
null
null
null
CO_4348483710407541355533887
4348483710407541355533887379582540648260363273257447764775676750226861995512125140946830156928672066860059644701951340125576410960761963832628385286261042
4348483710407541355533887379582540648260363273257447764775676750226861995512125140946830156928672066860059644701951340125576410960761963832628385286261042
[ [ 2.8735538999999997, 0, 0 ], [ 0, 2.8735538999999997, 0 ], [ 0, 0, 2.8735538999999997 ] ]
[ [ 0, 0, 0 ], [ 1.43677695, 1.43677695, 1.43677695 ] ]
[ true, true, true ]
Cu2
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29 ]
2
1
3
[ 1, 1, 1 ]
[ "AlNiCuData_651" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4380748954251494272143191
4380748954251494272143191937500172433234304085253026203645610945458060515333369733802629143151736036398902782088282585033462834618471687241659040250500345
2025-04-16T17:07:30
DS_vmnudsz7kx0a_0
1
VASP
DFT
-3.799016
[]
[]
null
null
null
null
null
null
null
null
null
CO_3664605555420839566486450
3664605555420839566486450330460062077885139819459525261067879885580510929985211502547733638884507362841492776244586140827111029001269130194972666031256738
3664605555420839566486450330460062077885139819459525261067879885580510929985211502547733638884507362841492776244586140827111029001269130194972666031256738
[ [ 3.9046091400000003, 0, 0 ], [ 0, 3.9046091400000003, 0 ], [ 0, 0, 3.9046091400000003 ] ]
[ [ 0, 0, 0 ], [ 0, 1.95230457, 1.95230457 ], [ 1.95230457, 0, 1.95230457 ], [ 1.95230457, 1.95230457, 0 ] ]
[ true, true, true ]
Al4
Al
A
[ "Al" ]
[ 1 ]
[ 13, 13, 13, 13 ]
4
1
3
[ 1, 1, 1 ]
[ "AlNiCuData_38" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4385209060167512196201509
4385209060167512196201509046440658142927345211246347116523700523481228267286764800396092167430163676706065240868917054789039080773055360975789268373310572
2025-04-16T16:08:59
DS_vmnudsz7kx0a_0
1
VASP
DFT
-5.753641
[]
[]
null
null
null
null
null
null
null
null
null
CO_7004561576489749360064379
7004561576489749360064379374609918044810188204356010384680718718583206858747076612944851889664957549583307824805668186069669153178938199899328883826230095
50076057926870634096702566328929496712994333404703443521573315677657986759021805374351384060705744808982299589565854581911428279933800555332821974986791
[ [ 2.4769602692452475, 0, 0 ], [ -1.2384801346226235, 2.1451105173311262, 0 ], [ 0, 0, 4.07041234 ] ]
[ [ 1.23848013, 0.71503684, 3.05280925 ], [ 0, 1.43007368, 1.01760308 ] ]
[ true, true, true ]
Ni2
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28 ]
2
1
3
[ 1, 1, 1 ]
[ "AlNiCuData_332" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4801445048667685312634122
4801445048667685312634122569235548519167986983620380284068368122965557655899110708039918260217226407144717361560420569037551395060850349095910467683282903
2025-04-16T21:12:08
DS_vmnudsz7kx0a_0
1
VASP
DFT
-3.890686
[]
[]
null
null
null
null
null
null
null
null
null
CO_2664867990312866131033718
2664867990312866131033718672909572178267639349749609821090186388214266188019559831205842877628189061185725378155059953841034352856844154934945499871843837
496617975487540672144252623656926965902913772255077832869805383709328331721386207800835385969249066454354999536768399121069161704082087199406296861854413
[ [ 5.2992703400000005, 0, 0 ], [ 0, 5.2992703400000005, 0 ], [ 0, 0, 2.73156544 ] ]
[ [ 2.64963517, 0, 2.04867408 ], [ 0, 0, 0 ], [ 0, 2.64963517, 0.68289136 ], [ 2.64963517, 2.64963517, 1.36578272 ] ]
[ true, true, true ]
Al4
Al
A
[ "Al" ]
[ 1 ]
[ 13, 13, 13, 13 ]
4
1
3
[ 1, 1, 1 ]
[ "AlNiCuData_263" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4430521728736538127520316
4430521728736538127520316251328509941749738039009345161792890473453996583220909830033269606653152902030653239577489059341400414151039730980453125420389909
2025-04-16T16:49:30
DS_vmnudsz7kx0a_0
1
VASP
DFT
-4.127622
[]
[]
null
null
null
null
null
null
null
null
null
CO_3989927272214796677396188
3989927272214796677396188858508749232796421837468753861294244887470859434308456154829867165113000034361123313705916370591606417588148137149735546903429207
3989927272214796677396188858508749232796421837468753861294244887470859434308456154829867165113000034361123313705916370591606417588148137149735546903429207
[ [ 3.14095204, 0, 0 ], [ 0, 3.14095204, 0 ], [ 0, 0, 3.14095204 ] ]
[ [ 0, 0, 0 ], [ 1.57047602, 1.57047602, 1.57047602 ] ]
[ true, true, true ]
Al2
Al
A
[ "Al" ]
[ 1 ]
[ 13, 13 ]
2
1
3
[ 1, 1, 1 ]
[ "AlNiCuData_182" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4412964056315616160582230
4412964056315616160582230323698102683274828113094252743433145546071972170199881112927013344788642911841406170915867795731472559794508397298041247459331014
2025-04-16T16:09:45
DS_vmnudsz7kx0a_0
1
VASP
DFT
-3.560133
[]
[]
null
null
null
null
null
null
null
null
null
CO_1352540895296758439430334
1352540895296758439430334755810487440386867038048741142785742873322895292878803056615581601609844759263173341318276468860252566837836533502169897891407410
8283748808477749972707623848289354089094912439433963149480095390911486574061491504754528625449761640480677647483601664513562834744372225032420472961974608
[ [ 4.44285728, 0, 0 ], [ 0, 8.05708154, 0 ], [ 0, 0, 4.58070603 ] ]
[ [ 2.22142864, 5.28326476, 1.97432823 ], [ 0, 6.80235755, 2.6063778 ], [ 0, 5.28326476, 0.31602479 ], [ 2.22142864, 6.80235755, 4.26468124 ], [ 0, 1.25472399, 1.97432823 ], [ 2.22142864, 2.77381678, 2.6063778 ], [ 2.2...
[ true, true, true ]
Al8
Al
A
[ "Al" ]
[ 1 ]
[ 13, 13, 13, 13, 13, 13, 13, 13 ]
8
1
3
[ 1, 1, 1 ]
[ "AlNiCuData_238" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4418061278166777626093746
4418061278166777626093746977299777889815107062235458136619465075993927448318296231378474159758958982928094976738648079620340394383304556668613310714831334
2025-04-16T18:47:54
DS_vmnudsz7kx0a_0
1
VASP
DFT
-5.048012
[]
[]
null
null
null
null
null
null
null
null
null
CO_1377702103520766412394591
1377702103520766412394591045152984477402996932430835664518372314099786729790603931891789755244379820559286194861624942116443298846773864639491238747953706
1377702103520766412394591045152984477402996932430835664518372314099786729790603931891789755244379820559286194861624942116443298846773864639491238747953706
[ [ 2.3258698591962346, 0, 0 ], [ 0, 2.3258698591962346, 0 ], [ 0, 0, 2.3258698591962346 ] ]
[ [ 0, 0, 0 ] ]
[ true, true, true ]
Ni
Ni
A
[ "Ni" ]
[ 1 ]
[ 28 ]
1
1
3
[ 1, 1, 1 ]
[ "AlNiCuData_540" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4420739362014971077833615
4420739362014971077833615280895876003783158427189827665442348418896431533773798851642006932155345729146490121346254473744144902327567038179517209421212135
2025-04-16T16:26:20
DS_vmnudsz7kx0a_0
1
VASP
DFT
-5.763556
[]
[]
null
null
null
null
null
null
null
null
null
CO_9201540449666546888338305
9201540449666546888338305891756716472658480392025349341415496958499669984807762686131254101718231501296892132504895809253796395116290484239640789666380949
2631953457310855194184014731404595154529239684020688483171611237347486911920312308461328932258792632486778869676155355457426393202744241333690208553856224
[ [ 2.4766164018800003, 0, 0 ], [ -1.2383082009400004, 2.1448127194572906, 0 ], [ 0, 0, 4.06925314 ] ]
[ [ 1.2383082, 0.71493757, 3.05193985 ], [ 0, 1.42987515, 1.01731328 ] ]
[ true, true, true ]
Ni2
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28 ]
2
1
3
[ 1, 1, 1 ]
[ "AlNiCuData_356" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4411743180122070411949687
441174318012207041194968730678812768406207032932395913492861536761782325110813316471555565379703886018954352677025502432024179502890205149821022708184617
2025-04-16T20:16:40
DS_vmnudsz7kx0a_0
1
exciting
DFT
-45,035.740548
[]
[]
null
null
null
null
null
null
null
null
null
CO_7312916068466107730275202
7312916068466107730275202339341803388287371416473334610876968756658162792891963632335895033280251260839243562775093788764506484850364494159766326721640189
7312916068466107730275202339341803388287371416473334610876968756658162792891963632335895033280251260839243562775093788764506484850364494159766326721640189
[ [ 3.6320000142545354, 0, 0 ], [ 0, 3.6320000142545354, 0 ], [ 0, 0, 3.6320000142545354 ] ]
[ [ 0, 0, 0 ], [ 0, 1.81600001, 1.81600001 ], [ 1.81600001, 0, 1.81600001 ], [ 1.81600001, 1.81600001, 0 ] ]
[ true, true, true ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
3
[ 1, 1, 1 ]
[ "AlNiCuData_867" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4836360888301534937328997
4836360888301534937328997446806461881121407772367452021250120071663349119063226659360033217412377892342345535890581745785365015578578860015062873633443546
2025-04-16T21:14:40
DS_vmnudsz7kx0a_0
1
VASP
DFT
-3.725588
[]
[]
null
null
null
null
null
null
null
null
null
CO_1044730351170246778968037
10447303511702467789680378440544458354917987553733770620434810236768482161575847255666546240127596965274773887886219683129084783291326463239211395503066620
11792671692325706929399523092368009598537985652103733618846748483991681068927374975862474481685777965334128227996046983610631932550192694476492409455503765
[ [ 2.878499891925654, 0, 0 ], [ -1.4392499459628272, 2.492854031198377, 0 ], [ 0, 0, 20.879454000000027 ] ]
[ [ 0, 0, 0 ], [ 0, 0, 4.64210806 ], [ 1.43924995, 0.83095134, 2.31770994 ], [ 1.43924995, 0.83095134, 6.959818 ], [ 1.43924995, 0.83095134, 11.60192606 ], [ 0, 1.66190269, 9.27752794 ], [ 0, 1.66190269, 13.919...
[ true, true, true ]
Al9
Al
A
[ "Al" ]
[ 1 ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
9
1
3
[ 1, 1, 1 ]
[ "AlNiCuData_147" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4820990413741918856725235
482099041374191885672523584597792888309964439843290859758492681129642756043987584296418156472327848149167052385215425261561432037353289781750959836080959
2025-04-16T17:17:43
DS_vmnudsz7kx0a_0
1
VASP
DFT
-5.052105
[]
[]
null
null
null
null
null
null
null
null
null
CO_6012882507667098706796865
6012882507667098706796865001125992547888043938663330474234965143787819461093090859820749669989800251470258473164777275095360156666105762732997132785141986
6012882507667098706796865001125992547888043938663330474234965143787819461093090859820749669989800251470258473164777275095360156666105762732997132785141986
[ [ 2.3155613466030753, 0, 0 ], [ 0, 2.3155613466030753, 0 ], [ 0, 0, 2.3155613466030753 ] ]
[ [ 0, 0, 0 ] ]
[ true, true, true ]
Ni
Ni
A
[ "Ni" ]
[ 1 ]
[ 28 ]
1
1
3
[ 1, 1, 1 ]
[ "AlNiCuData_535" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4809339924141539738761224
4809339924141539738761224049420913590299666325365773208500083501114527749659724997615515757227243022005161460405292644484607758285872501886939881790627491
2025-04-16T16:28:49
DS_vmnudsz7kx0a_0
1
VASP
DFT
-3.684096
[]
[]
null
null
null
null
null
null
null
null
null
CO_8398477993098422474698080
839847799309842247469808077346680035038510437422485859014914882088816610490346890081507319720070534574392627035676896945808132817971844917988204558981981
4328749045606785418504328505294999133930966801323107417458713859998095057938323777455396997978702854585546781991239687095973202733755713296103209272800412
[ [ 6.981738000000001, 0, 0 ], [ 0, 6.981738000000001, 0 ], [ 0, 0, 6.981738000000001 ] ]
[ [ 6.10902075, 4.85575277, 0.38055073 ], [ 0.37208579, 0.37208579, 0.37208579 ], [ 1.36488377, 3.11031827, 0.87271725 ], [ 5.60838929, 2.11752029, 1.37334871 ], [ 3.11031827, 0.87271725, 1.36488377 ], [ 3.87141973, 4.36358625, ...
[ true, true, true ]
Al20
Al
A
[ "Al" ]
[ 1 ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
20
1
3
[ 1, 1, 1 ]
[ "AlNiCuData_142" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4812237139907872994592921
4812237139907872994592921437021707125068792198497504164197804149168040373741178462922281344690075159740169900105387922768997001413655723555141965199751353
2025-04-16T21:26:02
DS_vmnudsz7kx0a_0
1
VASP
DFT
-20.292798
[]
[]
null
null
null
null
null
null
null
null
null
CO_7587267129471994791282578
7587267129471994791282578984298259035040465682978604773941224352678224686598327262897944999184923422168024066090338281644578172208168069413158374664206663
11331557905808840371172809529947937461780083073404586225685075559710786408022528536725228069972673962334793137266098236523274754037538537850335158179174011
[ [ 3.28635459, 0, 0 ], [ 0, 3.28635459, 0 ], [ 0, 0, 12.0856347 ] ]
[ [ 0, 1.6431773, 3.02140867 ], [ 1.6431773, 0, 3.02140867 ], [ 1.6431773, 1.6431773, 1.16396319 ], [ 0, 0, 4.87885416 ], [ 0, 0, 0 ], [ 1.6431773, 0, 9.06422603 ], [ 0, 1.6431773, 9.06422603 ], [ 0, ...
[ true, true, true ]
Cu8Ni2
Cu4Ni
A4B
[ "Cu", "Ni" ]
[ 0.8, 0.2 ]
[ 29, 29, 29, 29, 28, 29, 29, 29, 29, 28 ]
10
2
3
[ 1, 1, 1 ]
[ "AlNiCuData_976" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4844339000835941985185648
4844339000835941985185648902633292051485748376227012210120130554207599681819883431326824973167283155125371275810712535388419701697482863706608667131820110
2025-04-16T21:57:13
DS_vmnudsz7kx0a_0
1
exciting
DFT
-6,607.50755
[]
[]
null
null
null
null
null
null
null
null
null
CO_9815565054998429305957835
9815565054998429305957835725066324564268441863302474995754966475998177064716791595611906116363159469559740948204882196290246508245926245737292759002250443
9815565054998429305957835725066324564268441863302474995754966475998177064716791595611906116363159469559740948204882196290246508245926245737292759002250443
[ [ 4.106454361327067, 0, 0 ], [ 0, 4.106454361327067, 0 ], [ 0, 0, 4.106454361327067 ] ]
[ [ 0, 0, 0 ], [ 0, 2.05322718, 2.05322718 ], [ 2.05322718, 0, 2.05322718 ], [ 2.05322718, 2.05322718, 0 ] ]
[ true, true, true ]
Al4
Al
A
[ "Al" ]
[ 1 ]
[ 13, 13, 13, 13 ]
4
1
3
[ 1, 1, 1 ]
[ "AlNiCuData_48" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4881263125411105560904363
4881263125411105560904363294409162286297494487431413674583663922414521952107722582482418541692224177730185464457596282743249321844883001605082146898362187
2025-04-16T16:09:56
DS_vmnudsz7kx0a_0
1
VASP
DFT
-3.815273
[]
[]
null
null
null
null
null
null
null
null
null
CO_2139269624805027607277759
2139269624805027607277759915048803660331305993425439561070430663826586485310566950565143745732302760558339706345952085515026986310029172283460987482356989
2658962204397270003732015775147231984370216789633988389744815082867008011708979619764026466340433130111753771804593666103544059443170980622482284048782011
[ [ 2.493703501692415, 0, 0 ], [ 0, 2.493703501692415, 0 ], [ 0, 0, 8.23934368 ] ]
[ [ 1.24685175, 1.24685175, 5.29761496 ], [ 0, 0, 7.06140056 ], [ 0, 0, 1.17794312 ], [ 1.24685175, 1.24685175, 2.94172872 ] ]
[ true, true, true ]
Cu4
Cu
A
[ "Cu" ]
[ 1 ]
[ 29, 29, 29, 29 ]
4
1
3
[ 1, 1, 1 ]
[ "AlNiCuData_711" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}