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_1000756030175837875337351
|
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| 2025-04-16T21:13:01
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.765391
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1187139856296482937747852
|
11871398562964829377478528524107834299482537981362026107952331139907111819911784314004634752354520018019940336981635096209413494515761481282484200657179468
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[
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[
true,
true,
true
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Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
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| 1
| 3
|
[
1,
1,
1
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[
"AlNiCuData_690"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1003259441621066171042998
|
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| 2025-04-16T17:07:04
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.108518
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1117512716759196359036586
|
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[
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[
1.80736283,
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0
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[
true,
true,
true
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Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 3
|
[
1,
1,
1
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[
"AlNiCuData_858"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4915513282565907426819273
|
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| 2025-04-16T18:07:53
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.665202
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1059180507996145031431319
|
10591805079961450314313190318984785410122252463512557072795125834933637156995616230477837064692625403660215628550271785548685797473359376500940239353083185
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[
0,
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] |
[
true,
true,
true
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Al8
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_151"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4912295425843429551432385
|
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| 2025-04-16T21:12:08
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.743392
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5609449196895714756166524
|
5609449196895714756166524084842797275126135069153413842267878346418360124028244653715180888170236315066090886365990629355811405647808730104549842441826525
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[
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[
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0,
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[
2.01949619,
2.01949619,
0
]
] |
[
true,
true,
true
] |
Al4
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_45"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4933837429164317800647548
|
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| 2025-04-16T21:37:17
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -50.233813
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7820274606704881492234367
|
7820274606704881492234367774041374599015407920390111826395216063570237602686689050381538328517392212887144947978522541132105663478085002112194317487599502
|
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|
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[
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[
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0
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[
3.73468847,
6.23795716,
1.76153105
],
[
2.50326869,
0,
0
]
] |
[
true,
true,
true
] |
Cu2Ni16
|
CuNi8
|
A8B
|
[
"Cu",
"Ni"
] |
[
0.1111111111111111,
0.8888888888888888
] |
[
29,
28,
28,
28,
28,
28,
28,
28,
28,
29,
28,
28,
28,
28,
28,
28,
28,
28
] | 18
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_971"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4937106501257971263994266
|
4937106501257971263994266577041227024689598644602607172303110031946915210992849236654638350340511512945710641541218489165190438287108151793206187408918439
| 2025-04-16T21:12:08
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.717598
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1217468523988736939854779
|
12174685239887369398547794402440319953499844810918386767145243085144321756607710372119008556576378454730159890347742987169185947574859262210228802089017150
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0
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[
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[
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[
1.75186965,
0,
1.75186965
],
[
1.75186965,
1.75186965,
0
]
] |
[
true,
true,
true
] |
Ni4
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_465"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4930075829910536079060595
|
4930075829910536079060595137936299164308282816846299766579781538117673058466431278473659620882157054824177742987779489318784670273974175456335175580096015
| 2025-04-16T21:52:07
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.715165
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7507125350560592028585804
|
7507125350560592028585804597310964545247688428920452848294535862260436385181169602995310944316118456921582144576120604188599434518275870726459132400840608
|
7507125350560592028585804597310964545247688428920452848294535862260436385181169602995310944316118456921582144576120604188599434518275870726459132400840608
|
[
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0,
0
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[
0,
3.6049400000000005,
0
],
[
0,
0,
3.6049400000000005
]
] |
[
[
0,
0,
0
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[
0,
1.80247,
1.80247
],
[
1.80247,
0,
1.80247
],
[
1.80247,
1.80247,
0
]
] |
[
true,
true,
true
] |
Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_860"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1003980868106285935314424
|
1003980868106285935314424362226032942827126338760146260266081005291938604154924506479784347406433019880743643598978447503107309003368217860567017643684211
| 2025-04-16T18:11:21
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.743392
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6971700342011472131016492
|
6971700342011472131016492033912039750142735431732438772481756629166340777702188187332678140056537762107999857808447924268677429562141271686113594485081632
|
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|
[
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0,
0
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[
0,
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0
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[
0,
0,
4.039004065467956
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[
[
0,
0,
0
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[
0,
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2.01950203
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[
2.01950203,
0,
2.01950203
],
[
2.01950203,
2.01950203,
0
]
] |
[
true,
true,
true
] |
Al4
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_23"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4966016598054849727513432
|
4966016598054849727513432313322094816267491646895401232948896304877043900150114130839678039061484808996974922709548778803746515869491304982306797021730246
| 2025-04-16T18:30:27
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.763556
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1167937384762120319945329
|
11679373847621203199453293167587963490708681632426139741476780989162304156193330089326485886898245731352114416208540922500170830396341962740003996054201794
|
1162070766463196629639227371740118208044637975349502947791453983916041182070699922663777934940916700344391702660720688177005604439379620212744656831767584
|
[
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2.476590560231464,
0,
0
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[
-1.2382952801157323,
2.144790339933183,
0
],
[
0,
0,
4.0691592
]
] |
[
[
1.23829528,
0.71493011,
3.0518694
],
[
0,
1.42986023,
1.0172898
]
] |
[
true,
true,
true
] |
Ni2
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_351"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1004956843186701253578543
|
10049568431867012535785431742006643472495351140562225755546769857625742897705405595798623405708870219999781699594693931081779852644572531492159231591794344
| 2025-04-16T18:29:13
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.78859
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3172482371883701718857904
|
317248237188370171885790429376866645938912665709672956979624374975854617430260808103466786690589336249035651889178149211689446441919723232148761853507402
|
317248237188370171885790429376866645938912665709672956979624374975854617430260808103466786690589336249035651889178149211689446441919723232148761853507402
|
[
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0,
0
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[
0,
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0
],
[
0,
0,
3.5126527278164867
]
] |
[
[
0,
0,
0
],
[
0,
1.75632636,
1.75632636
],
[
1.75632636,
0,
1.75632636
],
[
1.75632636,
1.75632636,
0
]
] |
[
true,
true,
true
] |
Ni4
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_505"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4967568419579150701170393
|
4967568419579150701170393016295278886235962733585229997098472512007803578213062687383708198788166176190536123495347757458336033153137598209026281329420749
| 2025-04-16T18:34:37
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.711895
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1456216320382254497569571
|
1456216320382254497569571571228651934976615401870612821174267080150081505824515882038073489161108018865971815512361161282488665613738148918161674760342088
|
718045412285371150451634870532650091645056122654427698508708003977833929808607212397266038148342535277433660819264764230837398497537708824746304415605818
|
[
[
2.850660544151842,
0,
0
],
[
-1.4253302720759211,
2.4687444488014663,
0
],
[
0,
0,
4.723311200000001
]
] |
[
[
1.42533027,
0.82291482,
3.5424834
],
[
0,
1.64582963,
1.1808278
]
] |
[
true,
true,
true
] |
Al2
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_200"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4972878295594566377916695
|
4972878295594566377916695309873093050717566779059855840379921257124025901908401297497744664906283097280664990291350748198543439565366434798676099542488680
| 2025-04-16T16:51:20
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.743713
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2608464154885734853255677
|
2608464154885734853255677892968579120952959159710470259922842878245869878375326839207565930421483698136762570183186388341647473427909715554550096281385425
|
2608464154885734853255677892968579120952959159710470259922842878245869878375326839207565930421483698136762570183186388341647473427909715554550096281385425
|
[
[
4.039541837911597,
0,
0
],
[
0,
4.039541837911597,
0
],
[
0,
0,
4.039541837911597
]
] |
[
[
0,
0,
0
],
[
0,
2.01977092,
2.01977092
],
[
2.01977092,
0,
2.01977092
],
[
2.01977092,
2.01977092,
0
]
] |
[
true,
true,
true
] |
Al4
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_138"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4974964819222011493957472
|
4974964819222011493957472574295101860708379213365793361077746148541672745373965496174611649315489407217984232924430920630437333539516351124371467238953331
| 2025-04-16T18:58:19
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.061787
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1600180329586384121980386
|
1600180329586384121980386403115995448942618764485034265264473399675997363389545901137157551589630994139138135199543397911232522798930808785338535181658168
|
1600180329586384121980386403115995448942618764485034265264473399675997363389545901137157551589630994139138135199543397911232522798930808785338535181658168
|
[
[
2.8734705999999997,
0,
0
],
[
0,
2.8734705999999997,
0
],
[
0,
0,
2.8734705999999997
]
] |
[
[
0,
0,
0
],
[
1.4367353,
1.4367353,
1.4367353
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_633"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4981317432958591942257885
|
4981317432958591942257885994898617977885569087338977945961616101835141180500888949849238033276859850345078249185894241466150417532723588827069020734042844
| 2025-04-16T19:49:42
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.408965
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7860185185542588511315134
|
7860185185542588511315134459813012381575165781038398043048747747826818284386123000539629544002103246725343152370423726139326971490452987458864109347691143
|
5565930608290552184650565694036230664199427694511934253006477027877977078478615898186172312144778929166488182981000302032818373713542437361577170233453435
|
[
[
2.440981471434437,
0,
0
],
[
0,
2.440981471434437,
0
],
[
0,
0,
7.8926588
]
] |
[
[
1.22049074,
1.22049074,
2.82943278
],
[
0,
0,
1.11689662
],
[
0,
0,
6.77576218
],
[
1.22049074,
1.22049074,
5.06322602
]
] |
[
true,
true,
true
] |
Ni4
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_617"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1008662375122021947652822
|
10086623751220219476528220723186636718181282457094506985417246780228115660188222109630775195485856235835150587134103795198599284791277125987605999687558380
| 2025-04-16T21:22:14
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.55855
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9702911261386320218749521
|
9702911261386320218749521721508769657318116835933849898219948805822612915260606568373959275927910605390527522007764112115887562020957873295780141197030888
|
9702911261386320218749521721508769657318116835933849898219948805822612915260606568373959275927910605390527522007764112115887562020957873295780141197030888
|
[
[
3.4765079600000006,
0,
0
],
[
0,
3.4765079600000006,
0
],
[
0,
0,
3.4765079600000006
]
] |
[
[
0,
0,
0
],
[
0,
1.73825398,
1.73825398
],
[
1.73825398,
0,
1.73825398
],
[
1.73825398,
1.73825398,
0
]
] |
[
true,
true,
true
] |
Ni4
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_446"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4440158210340942072661831
|
4440158210340942072661831849681745960766705719286785678743019575805620377833921124509410796807910144719579297891322557875832536054938326983701933460521140
| 2025-04-16T18:16:20
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.708415
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7198304603897008681970629
|
7198304603897008681970629510425065443966706070074600099196635392319663660297616633106538126900217164309145852675897279834400298935327802287483997137573652
|
427333096451070520161988278935957380593116698583233320226389709940689689141044609849225857825836814032384518805857384364721357049126020128850526502133752
|
[
[
2.5447211113411803,
0,
0
],
[
-1.2723605556705901,
2.2037931279680305,
0
],
[
0,
0,
4.184594
]
] |
[
[
1.27236056,
0.73459771,
3.1384455
],
[
0,
1.46919542,
1.0461485
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_751"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4992544752720396028338917
|
4992544752720396028338917741692960115275168451603194998089332809282105578738545950304795333122971324116113519600567647392178747966510152994435959471927177
| 2025-04-16T19:56:37
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.398269
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7342756810698029300277680
|
7342756810698029300277680849197030172298767452234262584271438893432530456954748218701968225350246877947111473534427267106714778832105490948504430919880674
|
13109951329576268369290349675101190599386269708613972596008728327370565444575821016480559412003891246714006435956436574932435956035347382595789056933761
|
[
[
2.500017555317272,
0,
0
],
[
0,
2.500017555317272,
0
],
[
0,
0,
8.06994318
]
] |
[
[
1.25000878,
1.25000878,
5.18869626
],
[
0,
0,
6.91621851
],
[
0,
0,
1.15372467
],
[
1.25000878,
1.25000878,
2.88124692
]
] |
[
true,
true,
true
] |
Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_713"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4996262352526031659978379
|
4996262352526031659978379273001134059600584715154935614660039375602097047689591520705873620274646976184141988194102848417894541444845030154839407725816676
| 2025-04-16T16:32:15
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -37.613317
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7954366091760727631715628
|
7954366091760727631715628064173876359657924735381169397069087280209624289888479973689312305098519356110843785512190879650022865543131178505373870689593506
|
13086013810218045888394752344755921252520244918034070461586522131679585330574783334379178671412474662393128687330048458488279596035281727114706485946126767
|
[
[
7.12951496,
0,
0
],
[
0,
7.14777776,
0
],
[
0,
0,
3.58150016
]
] |
[
[
3.56475748,
0,
0
],
[
5.34713622,
5.36083332,
0
],
[
5.34713622,
1.78694444,
0
],
[
0,
1.77854909,
1.79075008
],
[
0,
5.36922867,
1.79075008
],
[
0,
0,
0
],
[
5.36989584,
0,
1.79075008
],
[
1.75961912,
0,
1.79075008
],
[
0,
3.57388888,
0
],
[
1.78237874,
1.78694444,
0
],
[
1.78237874,
5.36083332,
0
],
[
3.56475748,
5.35243797,
1.79075008
],
[
3.56475748,
1.79533979,
1.79075008
],
[
3.56475748,
3.57388888,
0
],
[
1.80513836,
3.57388888,
1.79075008
],
[
5.3243766,
3.57388888,
1.79075008
]
] |
[
true,
true,
true
] |
Cu10Ni6
|
Cu5Ni3
|
A5B3
|
[
"Cu",
"Ni"
] |
[
0.625,
0.375
] |
[
29,
29,
29,
29,
29,
28,
28,
28,
29,
29,
29,
29,
29,
28,
28,
28
] | 16
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_1005"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1011714414028523293901062
|
10117144140285232939010620250511479305115836763306506302148274705330372466679931565518027837221016983067572133101372924637682719398804617447851168408740668
| 2025-04-16T17:52:48
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.072891
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9010536130287603567306551
|
9010536130287603567306551446034641899436803817402333159343758189166530003488719615373349635113173768805003699120738105664622893374303954383233662581615028
|
9010536130287603567306551446034641899436803817402333159343758189166530003488719615373349635113173768805003699120738105664622893374303954383233662581615028
|
[
[
2.87355292,
0,
0
],
[
0,
2.87355292,
0
],
[
0,
0,
2.87355292
]
] |
[
[
0,
0,
0
],
[
1.43677646,
1.43677646,
1.43677646
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_627"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1010895817188442921242260
|
10108958171884429212422604506707115109776961054943041753248028471250962359596773329016498098994384701255532733434534917741342028968954581799013155156464938
| 2025-04-16T21:43:25
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.541441
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5289704372229922378718779
|
5289704372229922378718779082407138578653861387237571898367945720465236110412901761251582327289443662271256875153913394017934050816462193439414369788831928
|
7928347871021198810187921620804432510067440072873338639021267829480003291942842792686696451682393261329321652136769287982755673850246889527800982829134788
|
[
[
5.081070100000001,
0,
0
],
[
0,
5.081070100000001,
0
],
[
0,
0,
5.081070100000001
]
] |
[
[
0,
0,
0
],
[
1.27026753,
1.27026753,
1.27026753
],
[
0,
2.54053505,
2.54053505
],
[
1.27026753,
3.81080258,
3.81080258
],
[
2.54053505,
0,
2.54053505
],
[
3.81080258,
1.27026753,
3.81080258
],
[
2.54053505,
2.54053505,
0
],
[
3.81080258,
3.81080258,
1.27026753
]
] |
[
true,
true,
true
] |
Ni8
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_359"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1009700406080713885677237
|
10097004060807138856772373965934067298626221379897709746071275217460208237162911335311584296312378229918604981358080999898049547745816238505559289467949615
| 2025-04-16T18:21:55
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.707179
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2266947646825216991857596
|
2266947646825216991857596163426873965360372092648074216270642687477680138095485957455498579699286195488663638279047077224704249115877856079348637948561009
|
2266947646825216991857596163426873965360372092648074216270642687477680138095485957455498579699286195488663638279047077224704249115877856079348637948561009
|
[
[
3.5208575800000004,
0,
0
],
[
0,
3.5208575800000004,
0
],
[
0,
0,
3.5208575800000004
]
] |
[
[
0,
0,
0
],
[
0,
1.76042879,
1.76042879
],
[
1.76042879,
0,
1.76042879
],
[
1.76042879,
1.76042879,
0
]
] |
[
true,
true,
true
] |
Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_794"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1010237150864127323819535
|
10102371508641273238195355249405756390751952771331572555953554211269096285667725004525804315616401492012950084690771664347815788924960532944362901679886733
| 2025-04-16T21:43:16
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.463967
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4901158704989701947515887
|
4901158704989701947515887892152094636414798495943547987086270633661331508665380281606353273878863125299460710634719146098086559785290048973988468883312037
|
6307375405243999373088896346844852960720953826228867022244242857393643170079650470857562141217153200914231641363432579235746109841581149073151106875672786
|
[
[
5.300458860000001,
0,
0
],
[
0,
5.300458860000001,
0
],
[
0,
0,
2.73194594
]
] |
[
[
2.65022943,
0,
2.04895946
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[
0,
0,
0
],
[
0,
2.65022943,
0.68298649
],
[
2.65022943,
2.65022943,
1.36597297
]
] |
[
true,
true,
true
] |
Al4
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_264"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1010244532325175387333281
|
10102445323251753873332816871642540967169007393321985924918233049081552287729724893742713338501671913055531138764999914321700999175233786655126914862358471
| 2025-04-16T21:51:46
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.711456
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1239180861773247224636658
|
1239180861773247224636658874631624518777262585509271129400310391840339287173231940159746176187127144668252214434890437002687735208282031497936510111304570
|
1209647705642084881538437176153551788758886052903743087162545195962114882125791489098104295035805063903311117697583514891608379772838839163092587578278942
|
[
[
2.8524876670468142,
0,
0
],
[
-1.4262438335234073,
2.4703267836443485,
0
],
[
0,
0,
4.717426354573892
]
] |
[
[
1.42624383,
0.82344226,
3.53806977
],
[
0,
1.64688452,
1.17935659
]
] |
[
true,
true,
true
] |
Al2
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_190"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4463850288485524186450849
|
4463850288485524186450849888646099693824411936066441969652040236267895954595901496124918014651744510903526883211344266952254197115566227851879357009729811
| 2025-04-16T16:00:34
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.778243
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2392306024015926582416122
|
2392306024015926582416122048685537001686403443440761281138282171633278909002129876273470812966816669866975974033246418816917864547061164917214664613028162
|
2392306024015926582416122048685537001686403443440761281138282171633278909002129876273470812966816669866975974033246418816917864547061164917214664613028162
|
[
[
3.508184506884105,
0,
0
],
[
0,
3.508184506884105,
0
],
[
0,
0,
3.508184506884105
]
] |
[
[
0,
0,
0
],
[
0,
1.75409225,
1.75409225
],
[
1.75409225,
0,
1.75409225
],
[
1.75409225,
1.75409225,
0
]
] |
[
true,
true,
true
] |
Ni4
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_468"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4476213621052223913509859
|
4476213621052223913509859439038492181044869908880186226735361013922565163905748081818568546020011977941672672342619109244398995119779908012364783537408391
| 2025-04-16T17:48:35
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.088693
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5742350113319737900961577
|
5742350113319737900961577616081681330903092784157611791215089000313943135503207707590448956004872875884827923494996760581549116382661024720976354007371633
|
5986356821151710437606600560536283164460201364804391762928620274224185236766880959954671504478874871695773654223373199839188121053964572722676821039082231
|
[
[
2.5523029140476328,
0,
0
],
[
-1.2761514570238166,
2.2103591617183005,
0
],
[
0,
0,
4.19340083
]
] |
[
[
1.27615146,
0.73678639,
3.14505062
],
[
0,
1.47357277,
1.04835021
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_731"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4456474788536749752992618
|
4456474788536749752992618487897457583719375283311117144843506197947307971846449264094421514466174769255985688787278620195534204035899485593987277853831945
| 2025-04-17T17:45:49
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -33.299064
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4211411668750475186758399
|
4211411668750475186758399915541997043004658188402833407830642457938906288377571160053467778889375230254541779291939327431587627778614378151992858795264189
|
1589991293706365836961423879161050684714304144701328052517399123547719191572915459656325240350435105768536955497957320079070619805290569033268724617729004
|
[
[
2.8866406500000004,
0,
0
],
[
0,
2.8866406500000004,
0
],
[
0,
0,
19.2010502
]
] |
[
[
1.44332033,
1.44332033,
6.83733835
],
[
1.44332033,
1.44332033,
1.36543017
],
[
0,
0,
8.23509493
],
[
0,
0,
2.76318675
],
[
0,
0,
0
],
[
1.44332033,
1.44332033,
4.16234155
],
[
0,
0,
5.43818355
],
[
0,
0,
16.43786345
],
[
0,
0,
10.96595527
],
[
1.44332033,
1.44332033,
17.83562003
],
[
1.44332033,
1.44332033,
12.36371185
],
[
1.44332033,
1.44332033,
9.6005251
],
[
0,
0,
13.76286665
],
[
1.44332033,
1.44332033,
15.03870865
]
] |
[
true,
true,
true
] |
Cu8Ni6
|
Cu4Ni3
|
A4B3
|
[
"Cu",
"Ni"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
29,
29,
29,
29,
28,
28,
28,
29,
29,
29,
29,
28,
28,
28
] | 14
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_984"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4447693282633816265336460
|
4447693282633816265336460597876471132579800340885153347473485964705861859220749363793797491680473019700805311856325621384365122673133516900074556505024855
| 2025-04-16T20:33:59
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -6.469462
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7159200255343148099021408
|
7159200255343148099021408097796208201228062179385206882047244308790008661714483171397374261273275827636031687566720635409394935290673539937076347229463483
|
7159200255343148099021408097796208201228062179385206882047244308790008661714483171397374261273275827636031687566720635409394935290673539937076347229463483
|
[
[
2.71757038,
0,
0
],
[
0,
2.71757038,
0
],
[
0,
0,
2.71757038
]
] |
[
[
0,
0,
0
],
[
1.35878519,
1.35878519,
1.35878519
]
] |
[
true,
true,
true
] |
Ni2
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_550"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1050764278485025045521361
|
10507642784850250455213615642477490506437975314245685500916833748386348308725290743929866032740313610573376992042270829379049062977430039281197690071556902
| 2025-04-16T18:16:00
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.777731
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1163108034917522892191526
|
11631080349175228921915268801152590517722804560006453609420924070970481707067375593082539982869875701987731984115997253286168104055479386203787553538896442
|
11631080349175228921915268801152590517722804560006453609420924070970481707067375593082539982869875701987731984115997253286168104055479386203787553538896442
|
[
[
3.5064471494459437,
0,
0
],
[
0,
3.5064471494459437,
0
],
[
0,
0,
3.5064471494459437
]
] |
[
[
0,
0,
0
],
[
0,
1.75322357,
1.75322357
],
[
1.75322357,
0,
1.75322357
],
[
1.75322357,
1.75322357,
0
]
] |
[
true,
true,
true
] |
Ni4
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_489"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1013403330337561054938053
|
10134033303375610549380539490111224796685674461715850086743612967784828635255094331536342934024415399127825895479923806674121808786257465412555820780226651
| 2025-04-16T19:00:55
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.004668
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1200708039122096767548239
|
12007080391220967675482396713120423041424415654439504594777577569392442619951702172762186467863641732538208540970566938966780282507453015315633447170894151
|
8691629381567753242409913919484690770000153888011484307394616020194103060544716201126686064756768298321453588810950505454951624138398106700484974472058327
|
[
[
6.04428846,
0,
0
],
[
0,
6.04428846,
0
],
[
0,
0,
6.04428846
]
] |
[
[
0,
0,
0
],
[
1.51107211,
1.51107211,
1.51107211
],
[
0,
3.02214423,
3.02214423
],
[
1.51107211,
4.53321634,
4.53321634
],
[
3.02214423,
0,
3.02214423
],
[
4.53321634,
1.51107211,
4.53321634
],
[
3.02214423,
3.02214423,
0
],
[
4.53321634,
4.53321634,
1.51107211
]
] |
[
true,
true,
true
] |
Al8
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_165"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1013772390665202049884638
|
10137723906652020498846388553689028571634962114685592825400205509218895420449388916632839889254946306862662090908457580355505068492985915949161829373191277
| 2025-04-16T20:05:02
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.579829
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6717848768924578572008065
|
671784876892457857200806501044655657269195909055510103400884035253729567732939691630539258459825885621775134864994494133916998292787929680946182114471994
|
9405737116708379469971450932584868722379528380760393623992203499618433484980764837724264924945867844884414438682869935473316067654585585198985537495463379
|
[
[
5.08536172,
0,
0
],
[
0,
5.08536172,
0
],
[
0,
0,
5.08536172
]
] |
[
[
0,
0,
0
],
[
1.27134043,
1.27134043,
1.27134043
],
[
0,
2.54268086,
2.54268086
],
[
1.27134043,
3.81402129,
3.81402129
],
[
2.54268086,
0,
2.54268086
],
[
3.81402129,
1.27134043,
3.81402129
],
[
2.54268086,
2.54268086,
0
],
[
3.81402129,
3.81402129,
1.27134043
]
] |
[
true,
true,
true
] |
Ni8
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_358"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4487850431184940837780984
|
4487850431184940837780984737822300948257828089877773932176332625849955273138963700954035464281176320786352104759692505360885153191121632153454183865213069
| 2025-04-16T16:09:32
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.428972
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3475202670811899421125823
|
3475202670811899421125823491390727967691288906278042947646520957145952771032414107313104690472666213256259485914029477600841999973075247306456625371549061
|
3475202670811899421125823491390727967691288906278042947646520957145952771032414107313104690472666213256259485914029477600841999973075247306456625371549061
|
[
[
4.10645472,
0,
0
],
[
0,
4.10645472,
0
],
[
0,
0,
4.10645472
]
] |
[
[
0,
0,
0
],
[
0,
2.05322736,
2.05322736
],
[
2.05322736,
0,
2.05322736
],
[
2.05322736,
2.05322736,
0
]
] |
[
true,
true,
true
] |
Al4
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_9"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4526357099635052083773272
|
4526357099635052083773272139544522019180164292290578217027619307532164090186160099788931817255591309416823215549006002876329874988034079209087296248055497
| 2025-04-16T17:32:26
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -2.671024
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6271628098609011423396150
|
6271628098609011423396150635914800421836330518519882931930745848909717382690341843182722307316397718307068112210591408396234518684063393780514558107250783
|
6271628098609011423396150635914800421836330518519882931930745848909717382690341843182722307316397718307068112210591408396234518684063393780514558107250783
|
[
[
3.6965217500000005,
0,
0
],
[
0,
3.6965217500000005,
0
],
[
0,
0,
3.6965217500000005
]
] |
[
[
0,
0,
0
],
[
0,
1.84826088,
1.84826088
],
[
1.84826088,
0,
1.84826088
],
[
1.84826088,
1.84826088,
0
]
] |
[
true,
true,
true
] |
Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_772"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4493036494016774090374674
|
4493036494016774090374674804796265711230348892452475470231180459242779164672359066356546964423638094104379544624554926504850891658336554365820451408705354
| 2025-04-16T18:38:16
|
DS_vmnudsz7kx0a_0
| 1
|
FHI-aims
|
DFT
| -45,246.145031
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1079736819179492443725748
|
10797368191794924437257480771753986383540469132872188963159356945523829294473043723299136440243865362941187159580176234211799784689813732001068338640741375
|
10797368191794924437257480771753986383540469132872188963159356945523829294473043723299136440243865362941187159580176234211799784689813732001068338640741375
|
[
[
3.673259,
0,
0
],
[
0,
3.673259,
0
],
[
0,
0,
3.673259
]
] |
[
[
0,
0,
0
],
[
0,
1.8366295,
1.8366295
],
[
1.8366295,
0,
1.8366295
],
[
1.8366295,
1.8366295,
0
]
] |
[
true,
true,
true
] |
Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_828"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4496943627947696425108365
|
4496943627947696425108365834183552596265891988190756556931334456614390210789591631654366613935016465131761969270393736137425788666435636991446611904513266
| 2025-04-16T20:51:28
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.56946
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1150931551825560887635110
|
11509315518255608876351104724709543550940672350352648296302280411071002790914362660020452072982259876005141005904881782750761599063097166593793795253553296
|
1042267456131274685055545823850892876212393431877313165544856684779445151418073608295917875008583080965573066567606872487246661661446595477398765653094510
|
[
[
5.07621984,
0,
0
],
[
0,
5.07621984,
0
],
[
0,
0,
5.07621984
]
] |
[
[
0,
0,
0
],
[
1.26905496,
1.26905496,
1.26905496
],
[
0,
2.53810992,
2.53810992
],
[
1.26905496,
3.80716488,
3.80716488
],
[
2.53810992,
0,
2.53810992
],
[
3.80716488,
1.26905496,
3.80716488
],
[
2.53810992,
2.53810992,
0
],
[
3.80716488,
3.80716488,
1.26905496
]
] |
[
true,
true,
true
] |
Ni8
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_387"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1015445802642254845178879
|
1015445802642254845178879613326211240753096846360196451911746735697495908685791173843865022525489693437608706942995190974324413964753590474446981584166391
| 2025-04-16T21:52:07
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.164589
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5808285951210988094220854
|
5808285951210988094220854130847228452568572826834935649748147891999717580842871962030747900586330278231550686647112714622256511592213237395557541273588768
|
4727680442726550590642629978696025793044431997536252988785132047183320484036019104621242693473666276413143644792930346532777300964017004362115003224033079
|
[
[
2.689806291308524,
0,
0
],
[
-1.3449031456542622,
2.329440579532388,
0
],
[
0,
0,
5.011579500000099
]
] |
[
[
0,
0,
0
],
[
1.34490315,
0.77648019,
1.6705265
],
[
0,
1.55296039,
3.341053
]
] |
[
true,
true,
true
] |
Ni3
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28
] | 3
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_585"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1052289958059044088800552
|
10522899580590440888005528958322260661805940059511065828418170911249134263854741729726385625262641720432990607302403837805402596177803851693594066614442634
| 2025-04-16T17:11:48
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.099944
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4025169627518329511539360
|
4025169627518329511539360318445732830424396156902553848829177889614989970469874261098755189679608549696650966886123901086700112978158702561673323384725668
|
4025169627518329511539360318445732830424396156902553848829177889614989970469874261098755189679608549696650966886123901086700112978158702561673323384725668
|
[
[
3.6259345711676985,
0,
0
],
[
0,
3.6259345711676985,
0
],
[
0,
0,
3.6259345711676985
]
] |
[
[
0,
0,
0
],
[
0,
1.81296729,
1.81296729
],
[
1.81296729,
0,
1.81296729
],
[
1.81296729,
1.81296729,
0
]
] |
[
true,
true,
true
] |
Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_792"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1015588984413814244077888
|
10155889844138142440778881862855064444706941116599141409226032671757155655759656203620927782855036269326229637685083747399639783544052448521534280956601775
| 2025-04-16T21:57:13
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.242916
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9334415400615374450606899
|
9334415400615374450606899893839484204350125598168988136317156837293624425971053947482619550289772048415545044443208607057436023553744621489989306547188533
|
11059194304526310663097905584599472702916901946384418633999234881418101028427709494767550321764619517564762486450679141360494644600859396861295522275745569
|
[
[
4.33645998,
0,
0
],
[
0,
4.33645998,
0
],
[
0,
0,
2.45146948
]
] |
[
[
0,
0,
0
],
[
2.16822999,
0,
1.83860211
],
[
2.16822999,
2.16822999,
1.22573474
],
[
0,
2.16822999,
0.61286737
]
] |
[
true,
true,
true
] |
Ni4
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_286"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4536190050054102273835185
|
4536190050054102273835185870622685479695724166535997194592044789236676387283961299628925195868654126839034132463794862424594176405051732098427094141581841
| 2025-04-16T17:21:42
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.061844
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7650087134303726066026656
|
7650087134303726066026656419679860469089251378886145719250097913526955314531963626125501756692343186397615247957235908591910050177228027464381119691868691
|
7650087134303726066026656419679860469089251378886145719250097913526955314531963626125501756692343186397615247957235908591910050177228027464381119691868691
|
[
[
2.873328540000001,
0,
0
],
[
0,
2.873328540000001,
0
],
[
0,
0,
2.873328540000001
]
] |
[
[
0,
0,
0
],
[
1.43666427,
1.43666427,
1.43666427
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_654"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4552905764250711126443889
|
4552905764250711126443889168996016241706030176386377938538549972700948929801469414795469243263826350367795890579786067671875990229902196819423307741185549
| 2025-04-16T18:14:37
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.715102
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1236763418572474168787241
|
12367634185724741687872415582675732980519547006388645200517468120996464738549383366584032560250531021316034900622026517716172276876453069902248736188819261
|
12367634185724741687872415582675732980519547006388645200517468120996464738549383366584032560250531021316034900622026517716172276876453069902248736188819261
|
[
[
3.6046780000000003,
0,
0
],
[
0,
3.6046780000000003,
0
],
[
0,
0,
3.6046780000000003
]
] |
[
[
0,
0,
0
],
[
0,
1.802339,
1.802339
],
[
1.802339,
0,
1.802339
],
[
1.802339,
1.802339,
0
]
] |
[
true,
true,
true
] |
Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_861"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4546013836696811717573650
|
4546013836696811717573650329396432363569404234167254796723910433237742698818187052562219544885584976524606512226230309530806859062569744520868010979901015
| 2025-04-16T20:56:38
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -21.38574
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1405966258786637634415134
|
1405966258786637634415134911015607964132420503383072323048905937476298132978732399738067388462089482384366776426058195141060336941233256814229935093150800
|
6018808211397345162397443606439157232775884449543083455169420506009486167085126186988568795718542727146768365472806237885415357488841179804834087207039041
|
[
[
2.500075472382745,
0,
0
],
[
-1.2500377361913728,
2.165128870461838,
0
],
[
0,
0,
24.604151531683833
]
] |
[
[
0,
0,
12.30207577
],
[
0,
0,
18.41934502
],
[
0,
1.44341925,
16.40276769
],
[
1.25003774,
0.72170962,
14.38619035
],
[
1.25003774,
0.72170962,
20.50345961
],
[
1.25003774,
0.72170962,
2.01657734
],
[
0,
0,
0
],
[
0,
1.44341925,
22.58757419
],
[
0,
1.44341925,
4.10069192
],
[
0,
1.44341925,
10.21796118
],
[
1.25003774,
0.72170962,
8.20138384
],
[
0,
0,
6.18480651
]
] |
[
true,
true,
true
] |
Cu3Ni9
|
CuNi3
|
A3B
|
[
"Cu",
"Ni"
] |
[
0.25,
0.75
] |
[
29,
28,
28,
28,
29,
28,
28,
28,
29,
28,
28,
28
] | 12
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_968"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4540184767842141605801786
|
4540184767842141605801786189662863112167650934816525136699893082877192022108162978014761251817276056766641775258460897011440451056623772359554696566411467
| 2025-04-16T21:22:14
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.282975
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8272062155365892531200121
|
827206215536589253120012194605513726872679842563219797541090797420590650145674513439064219503544085887564571785254747252628767746892207828312548331328808
|
827206215536589253120012194605513726872679842563219797541090797420590650145674513439064219503544085887564571785254747252628767746892207828312548331328808
|
[
[
3.9096885400000003,
0,
0
],
[
0,
3.9096885400000003,
0
],
[
0,
0,
3.9096885400000003
]
] |
[
[
0,
0,
0
],
[
0,
1.95484427,
1.95484427
],
[
1.95484427,
0,
1.95484427
],
[
1.95484427,
1.95484427,
0
]
] |
[
true,
true,
true
] |
Al4
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_128"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4539537591099684260025968
|
4539537591099684260025968171951430422015925139719659983746541998488698741012547938061674741824363115913483107443081086547596315948965449363387907169082743
| 2025-04-16T20:11:48
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.678529
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1258842888608410384996579
|
12588428886084103849965794778443020195384771663572307370234534044178347806674264478482041867457235522183844452706699040552951413148885972578087060876691097
|
12588428886084103849965794778443020195384771663572307370234534044178347806674264478482041867457235522183844452706699040552951413148885972578087060876691097
|
[
[
2.8008054352816933,
0,
0
],
[
0,
2.8008054352816933,
0
],
[
0,
0,
2.8008054352816933
]
] |
[
[
0,
0,
0
],
[
1.40040272,
1.40040272,
1.40040272
]
] |
[
true,
true,
true
] |
Ni2
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_576"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4533917134179184282595158
|
4533917134179184282595158447209615772781791997244711173988555831382802609272749244981240894172404919576613912592697018611968903501700191173170873669536376
| 2025-04-16T16:55:24
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.676378
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8418841785759502796103543
|
8418841785759502796103543721959984881006515495220172264092424841447810227466579763224939588479179635436194046729358139466192779711599057099550304277493465
|
7772619796539842621953390341947841992925599207729696521963550441187683454441731543855395853830936972666021125582132690218573870607104292613490852825899138
|
[
[
2.5506842546366073,
0,
0
],
[
-1.2753421273183039,
2.208957361548278,
0
],
[
0,
0,
4.19231908
]
] |
[
[
1.27534213,
0.73631912,
3.14423931
],
[
0,
1.47263824,
1.04807977
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_745"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1054810002085582014752821
|
10548100020855820147528215003331127901358946255120367944911156351038129382229946370563874703917625816438927209978353832644900032641982606079109440543181736
| 2025-04-16T16:46:17
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -0.846187
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3708512865791360170300741
|
3708512865791360170300741937247624189975651699045622950546186582729225253900512739588036748718762492685430050687631724416515070837624438520477221722408943
|
8642094798537292448126785943609552233518017900163427989939215176410596586397886809750211356800108767723308570241156519773383177795234815075613888639703592
|
[
[
5.023444040000001,
0,
0
],
[
0,
5.023444040000001,
0
],
[
0,
0,
5.023444040000001
]
] |
[
[
0,
0,
0
],
[
1.25586101,
1.25586101,
1.25586101
],
[
0,
2.51172202,
2.51172202
],
[
1.25586101,
3.76758303,
3.76758303
],
[
2.51172202,
0,
2.51172202
],
[
3.76758303,
1.25586101,
3.76758303
],
[
2.51172202,
2.51172202,
0
],
[
3.76758303,
3.76758303,
1.25586101
]
] |
[
true,
true,
true
] |
Ni8
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_392"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1017090445956328297423745
|
10170904459563282974237457683773033307256592863889950532076025410978375285555106380860710756440657962258227516300534792608844633625416948827160069757651906
| 2025-04-16T21:21:56
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.073006
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2458455362215835086280670
|
2458455362215835086280670026490922466180461951770648915340349424121718184373233366643538844980639525668884441169333905491698424510481518959870063838993005
|
2458455362215835086280670026490922466180461951770648915340349424121718184373233366643538844980639525668884441169333905491698424510481518959870063838993005
|
[
[
2.87370496,
0,
0
],
[
0,
2.87370496,
0
],
[
0,
0,
2.87370496
]
] |
[
[
0,
0,
0
],
[
1.43685248,
1.43685248,
1.43685248
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_664"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1054316795880968690286635
|
10543167958809686902866354565176285294472211862070055208291536039247873455190703210025722782316190999841854777847216622049374534209652697360369937616839567
| 2025-04-16T18:36:30
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.710355
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8576428906094072421273007
|
8576428906094072421273007275763267910428375829845399380504772738559804334100386021099998325878865065891768190278944992271863866478331276936708179898461499
|
9192993975696897982948186935912156438189758322290075484689415611625852642533730321317353026527302437431481074114453356518085152394509219600369405744656909
|
[
[
2.5492642663231146,
0,
0
],
[
-1.2746321331615575,
2.207727615595716,
0
],
[
0,
0,
8.304421
]
] |
[
[
0,
0,
0
],
[
0,
1.47181841,
2.07610525
],
[
0,
0,
4.1522105
],
[
1.27463213,
0.73590921,
6.22831575
]
] |
[
true,
true,
true
] |
Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_719"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4567562775416003822459948
|
4567562775416003822459948705963949857270422404993582604203962007666665817210871316546118503016493485552307796439273336620108776240566126568128732606948947
| 2025-04-17T18:16:17
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.435776
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3045825489634957417700860
|
3045825489634957417700860727976704360093560503346172582383143861018225381640167097052607142612465275624150604636146172058143012042253065693162204121718869
|
3872334570946784707152504641089130879366212370623704961099509790046535670602155402141460203735506094606998983275565863480981556867060190587395332153791835
|
[
[
2.4114946052970776,
0,
0
],
[
0,
2.4114946052970776,
0
],
[
0,
0,
8.13474754
]
] |
[
[
1.2057473,
1.2057473,
2.91621898
],
[
0,
0,
1.15115479
],
[
0,
0,
6.98359275
],
[
1.2057473,
1.2057473,
5.21852856
]
] |
[
true,
true,
true
] |
Ni4
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_604"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4581428504838242537439233
|
4581428504838242537439233776468745569321426430977163737711440506205270387738427327797912913509357622515616508416466253374839802869677772540135703372112551
| 2025-04-17T18:48:22
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.465093
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1500240560526525873282699
|
15002405605265258732826993843002699310479951527225754977291688517564956353796255770433508769665429499121605695490362799328502082240389879289576551254697
|
2905102447849100903569574147559759313916631463564141794553770772191719487214760206373317959276772455101436937220009031462966771019926458733263264370453728
|
[
[
5.298429060000001,
0,
0
],
[
0,
5.298429060000001,
0
],
[
0,
0,
2.73115804
]
] |
[
[
2.64921453,
0,
2.04836853
],
[
0,
0,
0
],
[
0,
2.64921453,
0.68278951
],
[
2.64921453,
2.64921453,
1.36557902
]
] |
[
true,
true,
true
] |
Al4
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_265"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1058061859940686499983378
|
10580618599406864999833786066436417640847856812108937698509211935541303442415657262727167706834746290379430317408781043366231509529088035233815835012999740
| 2025-04-16T16:07:22
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.694185
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6959144941247602896819710
|
6959144941247602896819710431366110217309790604015850648362404707272100154088201104718637106681690577709646776698917869764772380113329695049334685621547028
|
1386207329604826306640912648178272528521229601507381253878345751774062071635798223436652767922255226857446773131510698963039417016592460489104336409786036
|
[
[
4.49880284,
0,
0
],
[
0,
4.49880284,
0
],
[
0,
0,
2.4748176800000006
]
] |
[
[
2.24940142,
0,
1.85611326
],
[
0,
0,
0
],
[
0,
2.24940142,
0.61870442
],
[
2.24940142,
2.24940142,
1.23740884
]
] |
[
true,
true,
true
] |
Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_698"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1057069786829633173589843
|
1057069786829633173589843731116904138107872562459457926593668084746285667278888824406996119628774645633820760726351475756298648305278007875319852626058123
| 2025-04-16T21:12:08
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.096404
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2771503980607797350169581
|
2771503980607797350169581608399748859567591381474588636131889128768997382692906204412613678902844911345024752605799836334114208029367527377621299443244067
|
2771503980607797350169581608399748859567591381474588636131889128768997382692906204412613678902844911345024752605799836334114208029367527377621299443244067
|
[
[
3.619767563183003,
0,
0
],
[
0,
3.619767563183003,
0
],
[
0,
0,
3.619767563183003
]
] |
[
[
0,
0,
0
],
[
0,
1.80988378,
1.80988378
],
[
1.80988378,
0,
1.80988378
],
[
1.80988378,
1.80988378,
0
]
] |
[
true,
true,
true
] |
Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_809"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4625176078762741250855110
|
4625176078762741250855110157347022622312295098996668361332156476128764254243176783534036671187886683426360064385288667210591374842893835425702388516787922
| 2025-04-16T20:03:00
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.441808
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1635114069775869708627472
|
1635114069775869708627472244304023710821638556296755707086882333307156725047086950566110931861213333555395312788545968416715942472358342502260395239991769
|
11618376434071095418181478143229060067856882906155375371030059290072950930562233670243684087528746171677836666832083602684656105155313827422654192369880020
|
[
[
5.315361740000001,
0,
0
],
[
0,
5.315361740000001,
0
],
[
0,
0,
2.73070436
]
] |
[
[
2.65768087,
0,
2.04802827
],
[
0,
0,
0
],
[
0,
2.65768087,
0.68267609
],
[
2.65768087,
2.65768087,
1.36535218
]
] |
[
true,
true,
true
] |
Al4
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_268"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1059054971775459660145573
|
10590549717754596601455734265691597033824026750242706869479471648367348925751375048692035671860796906110719333742979858579730175096025566658931527868591974
| 2025-04-16T19:03:57
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -25.112922
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3539144857635223667419865
|
353914485763522366741986506883281754074431246616746034364133605518000119375027379196722405002641190792176869282539770284977279081251516347261540507773962
|
13013933501891287087605818178955419277432261083333849131438781285596468764139813228594491920737912735146406126081923748580869693976810349274327329563038336
|
[
[
3.3906303,
0,
0
],
[
0,
3.3906303,
0
],
[
0,
0,
10.5798316
]
] |
[
[
0,
0,
0
],
[
0,
1.69531515,
2.6449579
],
[
1.69531515,
0,
2.6449579
],
[
1.69531515,
1.69531515,
1.05671781
],
[
0,
0,
4.23319799
],
[
1.69531515,
1.69531515,
5.2899158
],
[
1.69531515,
0,
7.9348737
],
[
0,
1.69531515,
7.9348737
],
[
0,
0,
6.34663361
],
[
1.69531515,
1.69531515,
9.52311379
]
] |
[
true,
true,
true
] |
Cu2Ni8
|
CuNi4
|
A4B
|
[
"Cu",
"Ni"
] |
[
0.2,
0.8
] |
[
29,
28,
28,
28,
28,
29,
28,
28,
28,
28
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_1003"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4628397344533854175431491
|
4628397344533854175431491919007125629509618865348565682546225305464583981354246038479385265072008071033048929104060803416182468588129123130738351181101140
| 2025-04-16T18:27:12
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -20.044229
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4641361634590721460343896
|
4641361634590721460343896359930253682724694697199772124049353914675177051091470820991785600485103915560540105925879031688832729999412386724308601765185843
|
7813144133746276769340256512230541692507540162009190594940857773298978068325985303797291093408105321317142812318334668617057979358671001186851551540451895
|
[
[
5.612606,
0,
0
],
[
0,
5.612606,
0
],
[
0,
0,
5.612606
]
] |
[
[
2.806303,
2.806303,
2.806303
],
[
4.2094545,
4.2094545,
4.2094545
],
[
2.806303,
0,
2.806303
],
[
4.2094545,
4.2094545,
1.4031515
],
[
2.806303,
0,
0
],
[
4.2094545,
1.4031515,
1.4031515
],
[
2.806303,
2.806303,
0
],
[
4.2094545,
1.4031515,
4.2094545
],
[
0,
2.806303,
0
],
[
1.4031515,
4.2094545,
1.4031515
],
[
0,
0,
0
],
[
1.4031515,
4.2094545,
4.2094545
],
[
0,
0,
2.806303
],
[
1.4031515,
1.4031515,
4.2094545
],
[
0,
2.806303,
2.806303
],
[
1.4031515,
1.4031515,
1.4031515
]
] |
[
true,
true,
true
] |
Cu4Ni12
|
CuNi3
|
A3B
|
[
"Cu",
"Ni"
] |
[
0.25,
0.75
] |
[
29,
28,
28,
28,
29,
28,
28,
28,
29,
28,
28,
28,
29,
28,
28,
28
] | 16
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_1015"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4629658831461145140023664
|
4629658831461145140023664899088188595588152927278557820091133268006239563715564815378262350577450756589749722807462567027373194147767762000653329762566303
| 2025-04-16T21:43:16
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.787996
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1242323261065969258864536
|
12423232610659692588645366903991592257840527392768231185235575516154189618756005910134943238761636045455910770482362450778041466651070650150223108176545255
|
12423232610659692588645366903991592257840527392768231185235575516154189618756005910134943238761636045455910770482362450778041466651070650150223108176545255
|
[
[
3.5074574800000002,
0,
0
],
[
0,
3.5074574800000002,
0
],
[
0,
0,
3.5074574800000002
]
] |
[
[
0,
0,
0
],
[
0,
1.75372874,
1.75372874
],
[
1.75372874,
0,
1.75372874
],
[
1.75372874,
1.75372874,
0
]
] |
[
true,
true,
true
] |
Ni4
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_409"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1019331307066278647279309
|
10193313070662786472793092617690503909629519200540383410833938184030719715430321132473033159181910771131142611186343993278287197237545493462094513557219724
| 2025-04-16T18:14:37
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.316314
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4669329022622008667547427
|
4669329022622008667547427582580197346199903774103805139946015773035642365034678048655161354487573727493970243302834751443447489224091937072648719508849642
|
4669329022622008667547427582580197346199903774103805139946015773035642365034678048655161354487573727493970243302834751443447489224091937072648719508849642
|
[
[
2.87402756,
0,
0
],
[
0,
2.87402756,
0
],
[
0,
0,
2.87402756
]
] |
[
[
0,
0,
0
],
[
1.43701378,
1.43701378,
1.43701378
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_671"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1059122982216994963289546
|
10591229822169949632895461610536583821021879633801472963279014744780753356828278567881673686212489950312680146906377231882062742080630374796072222679401404
| 2025-04-16T21:14:40
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.088693
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1109213077876560833110237
|
11092130778765608331102372744839851675136735470386241752430969768327799829983403679507397918163810229765979728462077336929754747672885015623552449482154518
|
1972985167877331680123895705496470987422610182745606123795182587983313805430395837555527298544627333902426069033828772960401278032389103437296977012368885
|
[
[
2.5523029810091566,
0,
0
],
[
-1.2761514905045783,
2.210359219708681,
0
],
[
0,
0,
4.1934025
]
] |
[
[
1.27615149,
0.73678641,
3.14505188
],
[
0,
1.47357281,
1.04835063
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_734"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1059281883138979109139254
|
10592818831389791091392541500554739956645151927248950741256415504324459653929791535851617484366354499125576926003822726852815551664958904571358698937984518
| 2025-04-16T22:04:30
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.715065
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1233614614613757181177447
|
1233614614613757181177447417249958987350808221293969546451519803496409147721600395893299883669335947333945462281170242651038016652779647075923667578004701
|
1233614614613757181177447417249958987350808221293969546451519803496409147721600395893299883669335947333945462281170242651038016652779647075923667578004701
|
[
[
3.6068044200000005,
0,
0
],
[
0,
3.6068044200000005,
0
],
[
0,
0,
3.6068044200000005
]
] |
[
[
0,
0,
0
],
[
0,
1.80340221,
1.80340221
],
[
1.80340221,
0,
1.80340221
],
[
1.80340221,
1.80340221,
0
]
] |
[
true,
true,
true
] |
Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_864"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4645323460684274632178511
|
4645323460684274632178511676526613211606886633134566592387119852232661633155556617915753341444237030089871453933645656090525882443111626432844923514399473
| 2025-04-16T21:31:28
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.319651
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8790757065202114272255755
|
8790757065202114272255755681304653033951277941644991891854615108331137499165517260962245588768839483221303609822579367744460631732306365359389372443977840
|
922309297553834094691514149064374079802145862847610227134429091000923308879937300843174973055564578184995775808996631860690910347933274129563616608653098
|
[
[
4.46019077,
0,
0
],
[
0,
4.46019077,
0
],
[
0,
0,
2.41916582
]
] |
[
[
0,
0,
0
],
[
2.23009538,
0,
1.81437436
],
[
2.23009538,
2.23009538,
1.20958291
],
[
0,
2.23009538,
0.60479145
]
] |
[
true,
true,
true
] |
Ni4
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_289"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4651565643217095154982768
|
4651565643217095154982768568496900213491709219631863611181607982146931295276304325562605242737120409460825534246851110848419420614416978315033816906723432
| 2025-04-16T16:52:33
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.857418
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1168487264991173261659766
|
11684872649911732616597667904312671356441739790365480189818861900373731427837026213004245506242534261043916102122610177657184510506176700877050748673356675
|
11684872649911732616597667904312671356441739790365480189818861900373731427837026213004245506242534261043916102122610177657184510506176700877050748673356675
|
[
[
2.87267602,
0,
0
],
[
0,
2.87267602,
0
],
[
0,
0,
2.87267602
]
] |
[
[
0,
0,
0
],
[
1.43633801,
1.43633801,
1.43633801
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_646"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1060899230315402450731397
|
10608992303154024507313973228523752761655345988336076597654343797145424566886523095733489819807041413170928563455111886927252190761955493525480485459146878
| 2025-04-16T20:14:25
|
DS_vmnudsz7kx0a_0
| 1
|
exciting
|
DFT
| -41,383.896187
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2158482379927009384982137
|
2158482379927009384982137074547916528465339482836239008274735757356649375664325401288821116098454533108006616792161495145224727947458728900238835998685004
|
2158482379927009384982137074547916528465339482836239008274735757356649375664325401288821116098454533108006616792161495145224727947458728900238835998685004
|
[
[
3.5819227398679767,
0,
0
],
[
0,
3.5819227398679767,
0
],
[
0,
0,
3.5819227398679767
]
] |
[
[
0,
0,
0
],
[
0,
1.79096137,
1.79096137
],
[
1.79096137,
0,
1.79096137
],
[
1.79096137,
1.79096137,
0
]
] |
[
true,
true,
true
] |
Ni4
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_452"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1060946917815982435512587
|
10609469178159824355125872321569202022696169552977374780674088457423704362253916201040109783910498279906485991298496471145189514978920199570115245513418051
| 2025-04-16T18:54:22
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.828165
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6167864239576988482302330
|
616786423957698848230233002552264367649923103852250829951276558282089465885769154145204833808563007815979614394232274483430384655147738170955929980597430
|
616786423957698848230233002552264367649923103852250829951276558282089465885769154145204833808563007815979614394232274483430384655147738170955929980597430
|
[
[
2.801298900000001,
0,
0
],
[
0,
2.801298900000001,
0
],
[
0,
0,
2.801298900000001
]
] |
[
[
0,
0,
0
],
[
1.40064945,
1.40064945,
1.40064945
]
] |
[
true,
true,
true
] |
Ni2
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_558"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1061110019492066019424771
|
10611100194920660194247712935784332834955392556695682732854374022866198011733738242416929339727240859032487281259997388667123574425354162424528617989295399
| 2025-04-16T16:29:44
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -20.042599
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2452904111649369784754353
|
2452904111649369784754353538236884934528130828909532673677588174144092165080822914692507691291971309804572170040369524706267030796897764319983518730535337
|
11870958660113927369828004722662976602903570343737579081906577165055764317979684682571748395613215578226142534599114685998703776140916684473814819243280527
|
[
[
5.612607,
0,
0
],
[
0,
5.612607,
0
],
[
0,
0,
5.612607
]
] |
[
[
2.8063035,
2.8063035,
2.8063035
],
[
4.20945525,
4.20945525,
4.20945525
],
[
2.8063035,
0,
2.8063035
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[
4.20945525,
4.20945525,
1.40315175
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[
2.8063035,
0,
0
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[
4.20945525,
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1.40315175
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[
2.8063035,
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0
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[
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4.20945525
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[
0,
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0
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[
1.40315175,
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1.40315175
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[
0,
0,
0
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[
1.40315175,
4.20945525,
4.20945525
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[
0,
0,
2.8063035
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[
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4.20945525
],
[
0,
2.8063035,
2.8063035
],
[
1.40315175,
1.40315175,
1.40315175
]
] |
[
true,
true,
true
] |
Cu4Ni12
|
CuNi3
|
A3B
|
[
"Cu",
"Ni"
] |
[
0.25,
0.75
] |
[
29,
28,
28,
28,
29,
28,
28,
28,
29,
28,
28,
28,
29,
28,
28,
28
] | 16
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_1016"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1061447814697481003784403
|
1061447814697481003784403756927586892778092361383410177714893980401589146781069873322432924143518912050455953797891572603713313265613829637347249384721458
| 2025-04-16T20:49:43
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.849795
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2320473736225418923659151
|
2320473736225418923659151761897414490480709199297141854843187924246802936721145363554352860570736655732477053600540998916367573747992917461077630566666382
|
1304632393014514380959436126262836066491028172461082288047256629881779427549438963791378508050263880265775331148681373388794197710692574698492430523275107
|
[
[
2.4562809010503397,
0,
0
],
[
0,
2.4562809010503397,
0
],
[
0,
0,
8.57678304
]
] |
[
[
1.22814045,
1.22814045,
5.51457688
],
[
0,
0,
7.35059768
],
[
0,
0,
1.22618536
],
[
1.22814045,
1.22814045,
3.06220616
]
] |
[
true,
true,
true
] |
Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_707"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1060339548439062616361936
|
10603395484390626163619368331667537209353418548248380512476835909186957275832772583055876680382355960210481699178312865961811042667120085504340722048190571
| 2025-04-17T17:35:57
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.612282
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9650423575562520963943078
|
9650423575562520963943078402834814302168071524393206882996013388651242226113315273984890138678536125471473947261082755631588041174118149159758043441450024
|
11355150296181806090691189623646735244319534509236714335485614919806711413415348427252714715938995100913661726407479792715593828858302827140903773199253993
|
[
[
4.56863,
0,
0
],
[
0,
4.56863,
0
],
[
0,
0,
4.56863
]
] |
[
[
0,
0,
0
],
[
2.284315,
1.1421575,
0
],
[
2.284315,
3.4264725,
0
],
[
0,
2.284315,
1.1421575
],
[
1.1421575,
0,
2.284315
],
[
3.4264725,
0,
2.284315
],
[
2.284315,
2.284315,
2.284315
],
[
0,
2.284315,
3.4264725
]
] |
[
true,
true,
true
] |
Cu8
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_959"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1020342673058056582412416
|
10203426730580565824124161960974529224164091475137588013891694999331263646769620579646334504903086096292854163064974902403628255821412718491703263036933450
| 2025-04-17T17:45:49
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.506587
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1067244353619989934306262
|
10672443536199899343062623827058089861928953661299265203575940313718430417344676023224544586768896967592045937633557348007243452508603726027874289353749368
|
10363718518714584036513136935758756424935331872182574172461472715728327734427492723879920376920772570509582311838721299686953185880964467148207668037866985
|
[
[
2.582299023685951,
0,
0
],
[
-1.2911495118429757,
2.236336554679787,
0
],
[
0,
0,
5.431429090000001
]
] |
[
[
0,
0,
0
],
[
1.29114951,
0.74544552,
1.81047636
],
[
0,
1.49089104,
3.62095273
]
] |
[
true,
true,
true
] |
Ni3
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28
] | 3
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_598"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4676014339176866494569229
|
467601433917686649456922947956972094165232966212862834164968286691769276432122926984366756036701636452268810633577608772287902880894516977525913597014987
| 2025-04-16T18:32:22
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.787986
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6412075277528478314300214
|
6412075277528478314300214833362338170146789895727473169430222898142871649777227405940357689135332318870902940296919327030323464095216932074618992177056996
|
6412075277528478314300214833362338170146789895727473169430222898142871649777227405940357689135332318870902940296919327030323464095216932074618992177056996
|
[
[
3.50708796,
0,
0
],
[
0,
3.50708796,
0
],
[
0,
0,
3.50708796
]
] |
[
[
0,
0,
0
],
[
0,
1.75354398,
1.75354398
],
[
1.75354398,
0,
1.75354398
],
[
1.75354398,
1.75354398,
0
]
] |
[
true,
true,
true
] |
Ni4
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_418"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4658202304099681147771836
|
4658202304099681147771836505701699027890840449184979413638979977799893998490067624643881397918977415994799999911966864649823099479439722857026313885563301
| 2025-04-16T21:23:51
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.717597
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2010997663176910229303375
|
2010997663176910229303375663233558922891448835819204502953028750844770972186468487661413036678581829277419323451068460207154247471874489899470089878001537
|
2010997663176910229303375663233558922891448835819204502953028750844770972186468487661413036678581829277419323451068460207154247471874489899470089878001537
|
[
[
3.5037335063963684,
0,
0
],
[
0,
3.5037335063963684,
0
],
[
0,
0,
3.5037335063963684
]
] |
[
[
0,
0,
0
],
[
0,
1.75186675,
1.75186675
],
[
1.75186675,
0,
1.75186675
],
[
1.75186675,
1.75186675,
0
]
] |
[
true,
true,
true
] |
Ni4
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_443"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4692406079243937222542681
|
4692406079243937222542681653505572171073897187921301616192990558373026423958222023339512675701043290927447774904072972289627289075342505036128595822051805
| 2025-04-16T16:30:42
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.777687
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7043456586249285982577417
|
704345658624928598257741709362021898409094438910671730580577016700627737577225029104603153268066199301468507524043066836724874635517222309414916893491058
|
704345658624928598257741709362021898409094438910671730580577016700627737577225029104603153268066199301468507524043066836724874635517222309414916893491058
|
[
[
3.50691076,
0,
0
],
[
0,
3.50691076,
0
],
[
0,
0,
3.50691076
]
] |
[
[
0,
0,
0
],
[
0,
1.75345538,
1.75345538
],
[
1.75345538,
0,
1.75345538
],
[
1.75345538,
1.75345538,
0
]
] |
[
true,
true,
true
] |
Ni4
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_444"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1021028651334244694706251
|
10210286513342446947062516901812260865564428800213363838402602414846733600005503219672774692056410359094058988299352475153353618146570339953953602773155671
| 2025-04-16T17:29:12
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.481836
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1208478010609107923588801
|
12084780106091079235888011196359107148008976920824623476763824449674364940663154392136241283357515578419944573929745023943150590200727019106153155392395835
|
12084780106091079235888011196359107148008976920824623476763824449674364940663154392136241283357515578419944573929745023943150590200727019106153155392395835
|
[
[
2.7362505343060928,
0,
0
],
[
0,
2.7362505343060928,
0
],
[
0,
0,
2.7362505343060928
]
] |
[
[
0,
0,
0
],
[
1.36812527,
1.36812527,
1.36812527
]
] |
[
true,
true,
true
] |
Ni2
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_583"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1062913294109832696568627
|
1062913294109832696568627930679896603991828416492699127665005537844317211350778389884710132963961278851061881049612571551892744171062461358011909979258675
| 2025-04-16T18:11:21
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.474698
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3184888510192209859543009
|
3184888510192209859543009509940321434672319903785700161289039997227281177919253438437593424917126004458277921710500226023590084396579064996291518696299246
|
8161082866007074421575071209521733294403387600137022569125880408951627025271304079343188980745497799322118575816812259785061463605535743414946411451258305
|
[
[
6.019107639999999,
0,
0
],
[
0,
6.019107639999999,
0
],
[
0,
0,
6.019107639999999
]
] |
[
[
5.26671918,
4.2129219,
0.30140883
],
[
0.35097179,
0.35097179,
0.35097179
],
[
1.20336808,
2.70814499,
0.75238845
],
[
4.86530252,
1.8557487,
1.15380512
],
[
2.70814499,
0.75238845,
1.20336808
],
[
3.31096265,
3.76194227,
1.80618574
],
[
1.15380512,
4.86530252,
1.8557487
],
[
4.81573956,
5.71769881,
2.25716536
],
[
5.66813585,
3.36052561,
2.65858203
],
[
0.75238845,
1.20336808,
2.70814499
],
[
3.76194227,
1.80618574,
3.31096265
],
[
2.65858203,
5.66813585,
3.36052561
],
[
1.80618574,
3.31096265,
3.76194227
],
[
4.16335894,
4.16335894,
4.16335894
],
[
0.30140883,
5.26671918,
4.2129219
],
[
5.71769881,
2.25716536,
4.81573956
],
[
1.8557487,
1.15380512,
4.86530252
],
[
4.2129219,
0.30140883,
5.26671918
],
[
3.36052561,
2.65858203,
5.66813585
],
[
2.25716536,
4.81573956,
5.71769881
]
] |
[
true,
true,
true
] |
Ni20
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 20
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_271"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1063335080302255919973166
|
10633350803022559199731663692140938413388032511107719719924268775075861287366889007681938633654340143084677129714261565173193339646052698156702766011869568
| 2025-04-16T16:10:41
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.576351
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4310183327172503878059038
|
4310183327172503878059038269111697516434615823844408120308919027090682755932846059552146712930017784149639484593478904718383220209103575968349333583414926
|
4310183327172503878059038269111697516434615823844408120308919027090682755932846059552146712930017784149639484593478904718383220209103575968349333583414926
|
[
[
2.7871701400000006,
0,
0
],
[
0,
2.7871701400000006,
0
],
[
0,
0,
2.7871701400000006
]
] |
[
[
0,
0,
0
],
[
1.39358507,
1.39358507,
1.39358507
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_649"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1022961127796130689905149
|
10229611277961306899051498965415594261713185863861388022645993858550425933780866119112836303317021207508934056840037168996031176015177717760583588583683381
| 2025-04-16T16:45:25
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.722744
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5900971655770626925558881
|
590097165577062692555888186021389359686259277387454823822334804595357636076704832850309710007971979911952229602251487020223940629166963823874673091694886
|
590097165577062692555888186021389359686259277387454823822334804595357636076704832850309710007971979911952229602251487020223940629166963823874673091694886
|
[
[
3.499148478664555,
0,
0
],
[
0,
3.499148478664555,
0
],
[
0,
0,
3.499148478664555
]
] |
[
[
0,
0,
0
],
[
0,
1.74957424,
1.74957424
],
[
1.74957424,
0,
1.74957424
],
[
1.74957424,
1.74957424,
0
]
] |
[
true,
true,
true
] |
Ni4
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_509"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1064426142561710387791239
|
10644261425617103877912396308664145054643667210115492785730758940059687669847761954406664837810609950691429777561509875490986299804551721968205253555855025
| 2025-04-16T17:42:29
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.736226
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5833638027548799520737512
|
5833638027548799520737512675890105940376542865136508505122935294013726570669320925739817756671303495016038459982658059662036965939939370114028506614010834
|
5833638027548799520737512675890105940376542865136508505122935294013726570669320925739817756671303495016038459982658059662036965939939370114028506614010834
|
[
[
4.0398169,
0,
0
],
[
0,
4.0398169,
0
],
[
0,
0,
4.0398169
]
] |
[
[
0,
0,
0
],
[
0,
2.01990845,
2.01990845
],
[
2.01990845,
0,
2.01990845
],
[
2.01990845,
2.01990845,
0
]
] |
[
true,
true,
true
] |
Al4
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_101"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4730336801925191430189280
|
4730336801925191430189280952175300893114064568465152497503317870382985306829373886458040712645902162398436413149601775157316959511887189852998515928807104
| 2025-04-17T18:26:41
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.377368
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3246260464923682434238365
|
324626046492368243423836518640262564607449968410745278584336978745273775947862129794000496501302181303920380063721647102176553586423860712108830360522280
|
12937563244550879800230864956461199205532962732123753327304334094010141346699185408733516465798020180764455576559883407641835054030759710701882232579587719
|
[
[
2.475541605434158,
0,
0
],
[
-1.2377708027170788,
2.1438819184312936,
0
],
[
0,
0,
4.06909588
]
] |
[
[
1.2377708,
0.71462731,
3.05182191
],
[
0,
1.42925461,
1.01727397
]
] |
[
true,
true,
true
] |
Ni2
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_318"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4727524437882215219344224
|
4727524437882215219344224056937396468559099179059411027924400201987851013214323935788981111058973942374622233416727944271991727416228451456533215741378696
| 2025-04-16T16:51:20
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -1.397466
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1983362230598085821821763
|
1983362230598085821821763872432079305457712067995432729564483422440194343780078485232971928867199512110100402013363986931361373169427451520263568848067413
|
2185558198724963232501153249014336451570694452519505506257498139814342714142034361193275579630258619036218806666030078932169807836668402283865797460796096
|
[
[
5.31996456,
0,
0
],
[
0,
5.31996456,
0
],
[
0,
0,
5.31996456
]
] |
[
[
0,
0,
0
],
[
1.32999114,
1.32999114,
1.32999114
],
[
0,
2.65998228,
2.65998228
],
[
1.32999114,
3.98997342,
3.98997342
],
[
2.65998228,
0,
2.65998228
],
[
3.98997342,
1.32999114,
3.98997342
],
[
2.65998228,
2.65998228,
0
],
[
3.98997342,
3.98997342,
1.32999114
]
] |
[
true,
true,
true
] |
Cu8
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_930"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1064644774858900873437295
|
10646447748589008734372957487757746158463034786894509081535303133421654355524402129861332595504177736394679702221148152035542916043967568802636683515510861
| 2025-04-16T17:20:23
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.765303
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1434080802132766147328940
|
143408080213276614732894048742584671426001661988877207642860086769955376391061068977278208254175080534357871392804643545062807122813281502573308595042292
|
2611546020101662304959646197405150363069814818766354798330388191737471379721298122880081251219424870623250398102145665529478018107990102753437670257049494
|
[
[
4.62581138,
0,
0
],
[
0,
4.62581138,
0
],
[
0,
0,
2.43558328
]
] |
[
[
2.31290569,
0,
1.82668746
],
[
0,
0,
0
],
[
0,
2.31290569,
0.60889582
],
[
2.31290569,
2.31290569,
1.21779164
]
] |
[
true,
true,
true
] |
Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_686"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1065429415304289991798517
|
10654294153042899917985171706003722889867154237316235811328696971215872835314206543870368897067634411794462144858189501627329903501954793013982927486104389
| 2025-04-16T18:31:36
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.698555
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6213252452331049625335140
|
621325245233104962533514002240780107847055494241902304536364099885997967790304393845268424946906060689595853086354570950838624544912782947967421395809236
|
621325245233104962533514002240780107847055494241902304536364099885997967790304393845268424946906060689595853086354570950838624544912782947967421395809236
|
[
[
3.1079982200000003,
0,
0
],
[
0,
3.1079982200000003,
0
],
[
0,
0,
3.1079982200000003
]
] |
[
[
0,
0,
0
],
[
1.55399911,
1.55399911,
1.55399911
]
] |
[
true,
true,
true
] |
Al2
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_171"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4755064332409395205094473
|
4755064332409395205094473887304585063767905972523425833863935062035408968275728928784645900815095731475049729400400849353377562154509872223426907710995474
| 2025-04-16T21:57:13
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.061665
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8981181568076317037949448
|
898118156807631703794944824944252312985158112609841415688799117828407728780147897096516694301504221509239472491065938761128883750771770514423477057880088
|
898118156807631703794944824944252312985158112609841415688799117828407728780147897096516694301504221509239472491065938761128883750771770514423477057880088
|
[
[
2.8740163600000006,
0,
0
],
[
0,
2.8740163600000006,
0
],
[
0,
0,
2.8740163600000006
]
] |
[
[
0,
0,
0
],
[
1.43700818,
1.43700818,
1.43700818
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_652"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4754181322948387222224355
|
4754181322948387222224355321221850862296940978903463604452755321095304561766177861093959212208400708919108668956098544666704117340049362778482729596790018
| 2025-04-16T20:48:21
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.712914
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6667909273133334854125530
|
6667909273133334854125530446158886769556518288281327225129208195178062573257537966447033805498546240993788085038119816247615624491391471912593741455232515
|
6667909273133334854125530446158886769556518288281327225129208195178062573257537966447033805498546240993788085038119816247615624491391471912593741455232515
|
[
[
3.6046789800000005,
0,
0
],
[
0,
3.6046789800000005,
0
],
[
0,
0,
3.6046789800000005
]
] |
[
[
0,
0,
0
],
[
0,
1.80233949,
1.80233949
],
[
1.80233949,
0,
1.80233949
],
[
1.80233949,
1.80233949,
0
]
] |
[
true,
true,
true
] |
Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_863"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1066649388876121557403796
|
10666493888761215574037963548754813467843966151269367581869987480068908763834433218521029456374226463037871296682105963529352805717604989076027818193510071
| 2025-04-16T20:26:41
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.560133
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5860082822997270947595742
|
5860082822997270947595742818520498448680134072435103290526550811216228419258705943603207045709888870297587025661697615215605689663832602376617717331667810
|
10383968594298393629636480298530023387637177333009289915034331362033644018104855720196318252939192413025349072555769865175903132655185107692119624462625755
|
[
[
4.44286026,
0,
0
],
[
0,
8.0570771,
0
],
[
0,
0,
4.58070632
]
] |
[
[
2.22143013,
5.28326185,
1.97432835
],
[
0,
6.8023538,
2.60637797
],
[
0,
5.28326185,
0.31602481
],
[
2.22143013,
6.8023538,
4.26468151
],
[
0,
1.2547233,
1.97432835
],
[
2.22143013,
2.77381525,
2.60637797
],
[
2.22143013,
1.2547233,
0.31602481
],
[
0,
2.77381525,
4.26468151
]
] |
[
true,
true,
true
] |
Al8
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_234"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1066551624163731759593205
|
10665516241637317595932055937372319911460653899810814256511201202277697429557190037385904539695215950518507693172728794304424148627124558565690646287330150
| 2025-04-16T16:54:00
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.727113
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1025536215559899528117133
|
10255362155598995281171334549351157945272348267049279393481849024663434078706167451397279921573323946247476180436212696840063370779389421638673714603211054
|
10255362155598995281171334549351157945272348267049279393481849024663434078706167451397279921573323946247476180436212696840063370779389421638673714603211054
|
[
[
2.89351632,
0,
0
],
[
0,
2.89351632,
0
],
[
0,
0,
2.89351632
]
] |
[
[
0,
0,
0
],
[
1.44675816,
1.44675816,
1.44675816
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_668"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1066909252157509391126402
|
10669092521575093911264026641468141795728353268753344297647803434036849960015568008061836392239480066010593313122387388637224624329717836739527041362828267
| 2025-04-16T18:24:30
|
DS_vmnudsz7kx0a_0
| 1
|
FHI-aims
|
DFT
| -6,614.074271
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4549187622232845196761226
|
4549187622232845196761226095851417670968140613702691699536688279146476660588734727338990753756712692716358252972621238035741184784362075043491036404733433
|
4549187622232845196761226095851417670968140613702691699536688279146476660588734727338990753756712692716358252972621238035741184784362075043491036404733433
|
[
[
4.121014,
0,
0
],
[
0,
4.121014,
0
],
[
0,
0,
4.121014
]
] |
[
[
0,
0,
0
],
[
0,
2.060507,
2.060507
],
[
2.060507,
0,
2.060507
],
[
2.060507,
2.060507,
0
]
] |
[
true,
true,
true
] |
Al4
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_72"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1066584212227112223052495
|
10665842122271122230524956691211836702941002487679701142600485601406942293604692613740743996685450546866276539400910364294620932308975867686330133107711684
| 2025-04-16T19:49:42
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.743915
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6667512083933970094733949
|
6667512083933970094733949138867118813920017429884915774464463288682345011617722568274593752138559725547497627289345713356097351207582826867436761639283138
|
6667512083933970094733949138867118813920017429884915774464463288682345011617722568274593752138559725547497627289345713356097351207582826867436761639283138
|
[
[
4.039281483212523,
0,
0
],
[
0,
4.039281483212523,
0
],
[
0,
0,
4.039281483212523
]
] |
[
[
0,
0,
0
],
[
0,
2.01964074,
2.01964074
],
[
2.01964074,
0,
2.01964074
],
[
2.01964074,
2.01964074,
0
]
] |
[
true,
true,
true
] |
Al4
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_91"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1023770623963053057046604
|
10237706239630530570466041092483928727876500780335363688622047235324154700775729890886986094286393535341665846705525787605052947521225112042415148464159264
| 2025-04-16T17:39:46
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.065866
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3850955235525312506957248
|
3850955235525312506957248877350520363809715485349696002615805116404827754897892285699669773419138070243563156113717861947857460029769444768850116602011330
|
8269223885188448022608824512364823197988139580683886102107185463521593592585689097573857372168378796785913527120497387940151721773311879238159775076589458
|
[
[
5.31192816,
0,
0
],
[
0,
5.31192816,
0
],
[
0,
0,
5.31192816
]
] |
[
[
0,
0,
0
],
[
1.32798204,
1.32798204,
1.32798204
],
[
0,
2.65596408,
2.65596408
],
[
1.32798204,
3.98394612,
3.98394612
],
[
2.65596408,
0,
2.65596408
],
[
3.98394612,
1.32798204,
3.98394612
],
[
2.65596408,
2.65596408,
0
],
[
3.98394612,
3.98394612,
1.32798204
]
] |
[
true,
true,
true
] |
Cu8
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_922"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1066746284013893512361077
|
10667462840138935123610770905991854347772088680317606074072859029889469449897182150284554428203921007817247925948785261624998197211362359342629505316710204
| 2025-04-17T17:56:16
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.072892
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5302839087412288434065384
|
5302839087412288434065384798297338372508816039165828776354793073683676710662273273900458865060545422389792815760476040696910883909430623070656164672019539
|
5302839087412288434065384798297338372508816039165828776354793073683676710662273273900458865060545422389792815760476040696910883909430623070656164672019539
|
[
[
2.8735727400000006,
0,
0
],
[
0,
2.8735727400000006,
0
],
[
0,
0,
2.8735727400000006
]
] |
[
[
0,
0,
0
],
[
1.43678637,
1.43678637,
1.43678637
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_673"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1024318074671011481627781
|
10243180746710114816277814550218345787416792796307939082551605787876070592305116212194828902011221035200326277890623405013645825709860327230907978373456794
| 2025-04-16T21:28:46
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.562083
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8672545556999623822913914
|
8672545556999623822913914528249593523554999797089706551992124491563024677390783180252756059042129891929559362374345303633446317024581197923954401300999452
|
7963620731448310089899761369351015752645576045920319847208775028167510075619639676398430136766601224722255370102821862119338671685382440631316625877359895
|
[
[
4.44318876,
0,
0
],
[
0,
8.05867276,
0
],
[
0,
0,
4.58212876
]
] |
[
[
2.22159438,
5.28430817,
1.97494144
],
[
0,
6.80370097,
2.60718732
],
[
0,
5.28430817,
0.31612294
],
[
2.22159438,
6.80370097,
4.26600582
],
[
0,
1.25497179,
1.97494144
],
[
2.22159438,
2.77436459,
2.60718732
],
[
2.22159438,
1.25497179,
0.31612294
],
[
0,
2.77436459,
4.26600582
]
] |
[
true,
true,
true
] |
Al8
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13,
13,
13,
13,
13
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_233"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1024564974138738106301628
|
10245649741387381063016288739494388102431283487905595248212898445075152093504026986540973124396145960534893211042414992358956407798746140343646897380801146
| 2025-04-16T18:33:38
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -14.742989
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1178752477751177786747043
|
11787524777511777867470433157331351331075707998648683781562754985656738134922656716986697584221662305598328375009579562762136866004295452724308001920482818
|
11692050469796493254992782345459443316071401715141588441181643347612866519196785501844589301083931416293204455534088705205343344973545275748194551112130711
|
[
[
5.578078340000001,
0,
0
],
[
0,
5.578078340000001,
0
],
[
0,
0,
4.55087999
]
] |
[
[
0,
0,
3.41315999
],
[
0,
0,
1.13772
],
[
3.60436872,
0.81532955,
0
],
[
4.76274879,
1.97370962,
2.27544
],
[
1.97370962,
0.81532955,
2.27544
],
[
0.81532955,
1.97370962,
0
],
[
2.78903917,
2.78903917,
1.13772
],
[
2.78903917,
2.78903917,
3.41315999
],
[
0.81532955,
3.60436872,
2.27544
],
[
1.97370962,
4.76274879,
0
],
[
4.76274879,
3.60436872,
0
],
[
3.60436872,
4.76274879,
2.27544
]
] |
[
true,
true,
true
] |
Cu4Ni8
|
CuNi2
|
A2B
|
[
"Cu",
"Ni"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
29,
29,
28,
28,
28,
28,
29,
29,
28,
28,
28,
28
] | 12
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_998"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4772660965288999833727364
|
477266096528899983372736428612909430644411889336025180705857926291978846876992095760328074518494694907256046732456452755735094182223018238374743636415835
| 2025-04-16T17:09:42
|
DS_vmnudsz7kx0a_0
| 1
|
exciting
|
DFT
| -45,035.740279
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4756929522617199688243372
|
4756929522617199688243372218647149438267516311802437053781404453462338602059002241186227033943474139870632186911341559072110156835499056926777352491672195
|
4756929522617199688243372218647149438267516311802437053781404453462338602059002241186227033943474139870632186911341559072110156835499056926777352491672195
|
[
[
3.636890014279148,
0,
0
],
[
0,
3.636890014279148,
0
],
[
0,
0,
3.636890014279148
]
] |
[
[
0,
0,
0
],
[
0,
1.81844501,
1.81844501
],
[
1.81844501,
0,
1.81844501
],
[
1.81844501,
1.81844501,
0
]
] |
[
true,
true,
true
] |
Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_800"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4769499067960819459016505
|
4769499067960819459016505980066584126457107326640877385525612855628560934339210124357713559951719091007143374417261692831610097911514196302294239835674189
| 2025-04-17T17:45:49
|
DS_vmnudsz7kx0a_0
| 1
|
exciting
|
DFT
| -6,594.574655
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1099256279122345679178760
|
10992562791223456791787606582055218116035470266058009201767128872443145737965973056107777360170347693926917240927665596516877402225220284693146732968473595
|
10992562791223456791787606582055218116035470266058009201767128872443145737965973056107777360170347693926917240927665596516877402225220284693146732968473595
|
[
[
4.071611681367797,
0,
0
],
[
0,
4.071611681367797,
0
],
[
0,
0,
4.071611681367797
]
] |
[
[
0,
0,
0
],
[
0,
2.03580584,
2.03580584
],
[
2.03580584,
0,
2.03580584
],
[
2.03580584,
2.03580584,
0
]
] |
[
true,
true,
true
] |
Al4
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_83"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4758035581795628270367261
|
4758035581795628270367261380752072470602813282619316535901828932585947170757286468548538647140198990475798080013910982078935030129461179151976904012154219
| 2025-04-16T21:22:14
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.927541
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1044959388418816524777735
|
10449593884188165247777356531821697783082083437412436099786232257692638604414707280258236761369071706768629532035988420901034754090393151924191979174537461
|
10185059745620523314612228697059768704858624223441543001244122191987351415482888601867427037716437181334636007457315106075323949525096744815662733084035530
|
[
[
2.691312037336573,
0,
0
],
[
-1.3456560186682867,
2.3307445938443254,
0
],
[
0,
0,
5.55966591
]
] |
[
[
0,
1.55382973,
3.70644394
],
[
0,
0,
0
],
[
1.34565602,
0.77691486,
1.85322197
]
] |
[
true,
true,
true
] |
Cu3
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29
] | 3
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_953"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4762617391111037700773234
|
4762617391111037700773234783713860172116363509844292929754032307535647104058380487457211322682359744612367907396950318536995269702091502191448681252143760
| 2025-04-16T20:22:40
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -2.094196
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1107753513311919257484067
|
1107753513311919257484067731140654197233472937741523006420834891771943906009858313853178774589867036592320984419076829484782854306687463119636588000946893
|
1107753513311919257484067731140654197233472937741523006420834891771943906009858313853178774589867036592320984419076829484782854306687463119636588000946893
|
[
[
3.9834137,
0,
0
],
[
0,
3.9834137,
0
],
[
0,
0,
3.9834137
]
] |
[
[
0,
0,
0
],
[
0,
1.99170685,
1.99170685
],
[
1.99170685,
0,
1.99170685
],
[
1.99170685,
1.99170685,
0
]
] |
[
true,
true,
true
] |
Al4
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_36"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4501125988552463489234465
|
4501125988552463489234465740555101051639891543028846055918620053176146655616089924470342851576892973249732712632287468005129291372038277608207663635302735
| 2025-04-16T20:58:52
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.061665
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1186478849263842452630405
|
1186478849263842452630405848587018312254454014695055677386955395464253709909610212570007123263173752224738503193450159234898800996229050443413675018833586
|
1186478849263842452630405848587018312254454014695055677386955395464253709909610212570007123263173752224738503193450159234898800996229050443413675018833586
|
[
[
2.87401758,
0,
0
],
[
0,
2.87401758,
0
],
[
0,
0,
2.87401758
]
] |
[
[
0,
0,
0
],
[
1.43700879,
1.43700879,
1.43700879
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_626"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4521013831948853231876645
|
4521013831948853231876645337991229068921673262229913921384622847549181318879511034069408329646147992615041725021811834868085429895198889011164715697999050
| 2025-04-16T20:43:06
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.763556
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1059710756740408583288333
|
10597107567404085832883337531167204207328419301952654280192971021339774612621692919184378332884288623836243696598737363894329421797631324499160612429727694
|
11105329650277630184018679443897104204016583969597775205092200618153369982829586925691276803633560646701500606761210939351259098928788351537935266180959147
|
[
[
2.476616540803049,
0,
0
],
[
-1.2383082704015245,
2.14481283976818,
0
],
[
0,
0,
4.06925366
]
] |
[
[
1.23830827,
0.71493761,
3.05194024
],
[
0,
1.42987523,
1.01731342
]
] |
[
true,
true,
true
] |
Ni2
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_313"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1071354509831461680110145
|
10713545098314616801101453700303901477292961934612239358364117003124447535975850722628160095999389509169962030670016739336459684065476403336870381481129336
| 2025-04-16T17:17:12
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.097049
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2394076581065283864335260
|
2394076581065283864335260729908042268434718387522755643452983484951945007790007035123048126855200470117736224309795370641843070646141999011449775456670619
|
2394076581065283864335260729908042268434718387522755643452983484951945007790007035123048126855200470117736224309795370641843070646141999011449775456670619
|
[
[
3.619975277798527,
0,
0
],
[
0,
3.619975277798527,
0
],
[
0,
0,
3.619975277798527
]
] |
[
[
0,
0,
0
],
[
0,
1.80998764,
1.80998764
],
[
1.80998764,
0,
1.80998764
],
[
1.80998764,
1.80998764,
0
]
] |
[
true,
true,
true
] |
Cu4
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_854"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1071942115391653028201442
|
10719421153916530282014422940332937832538173956670045026665720508280279307364097345155149406743980228143546046581151441936646447851671498399135738057219082
| 2025-04-16T16:30:52
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -4.062485
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6311930501952752932879279
|
631193050195275293287927917895970690011076682671141746182952149879977987362052748367557915543238293349583048340695365674355605007251863203171640971066272
|
631193050195275293287927917895970690011076682671141746182952149879977987362052748367557915543238293349583048340695365674355605007251863203171640971066272
|
[
[
2.87298388,
0,
0
],
[
0,
2.87298388,
0
],
[
0,
0,
2.87298388
]
] |
[
[
0,
0,
0
],
[
1.43649194,
1.43649194,
1.43649194
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_674"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5012244077851580708705626
|
5012244077851580708705626213927849197474657370759295265255021691991203633511609046379863991956038363890282271175634140580863039359421486003670747739982533
| 2025-04-16T17:11:15
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.909592
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2718511032399640987587176
|
2718511032399640987587176896727621727588382469705022375979283364889706607290513842639547604391039256023148598274265931352377190371057023950644952224813577
|
1656682027264819745886168310856509985497679366735684163093279617671948760833852650811900524937405045271533127246191791502977658576351682996860954796581247
|
[
[
4.77871496,
0,
0
],
[
0,
4.77871496,
0
],
[
0,
0,
4.77871496
]
] |
[
[
0,
0,
0
],
[
1.19467874,
1.19467874,
1.19467874
],
[
0,
2.38935748,
2.38935748
],
[
1.19467874,
3.58403622,
3.58403622
],
[
2.38935748,
0,
2.38935748
],
[
3.58403622,
1.19467874,
3.58403622
],
[
2.38935748,
2.38935748,
0
],
[
3.58403622,
3.58403622,
1.19467874
]
] |
[
true,
true,
true
] |
Ni8
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28,
28,
28,
28,
28
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_377"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5014545300984606354501814
|
5014545300984606354501814466912572044677668111558307771949988492854681308109842472946053474331699029621615141576804942973122959033171593670231388094121056
| 2025-04-16T16:07:22
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -9.862345
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7584348621181061939109277
|
7584348621181061939109277898995665422825978311272889991635127043689309520195158903063435621578671896440610201579620191955451673365010187866156613677399599
|
8649436406459808017396946992775832110195281314627146110649387054597534078566055860324181231745696154193391063301312080671493763685433500791189823157567749
|
[
[
2.5042992191766706,
0,
0
],
[
-1.2521496095883355,
2.1687867424845306,
0
],
[
0,
0,
24.73358183420172
]
] |
[
[
0,
0,
9.30062962
],
[
0,
0,
15.43295221
],
[
0,
1.44585783,
13.37561799
],
[
1.25214961,
0.72292891,
11.35796385
],
[
1.25214961,
0.72292891,
17.5451569
],
[
1.25214961,
0.72292891,
23.67747949
],
[
0,
0,
21.62014527
],
[
0,
1.44585783,
19.60249113
],
[
0,
1.44585783,
1.05610234
],
[
0,
1.44585783,
7.18842493
],
[
1.25214961,
0.72292891,
5.13109071
],
[
0,
0,
3.11343657
]
] |
[
true,
true,
true
] |
Cu6Ni6
|
CuNi
|
AB
|
[
"Cu",
"Ni"
] |
[
0.5,
0.5
] |
[
29,
29,
28,
28,
29,
29,
28,
28,
29,
29,
28,
28
] | 12
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_979"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1073539083565942617579130
|
10735390835659426175791300371044810595587377308282923188726977883348765544468845887663299574555412076068834093410266153326098234712532603314178425561784384
| 2025-04-16T21:31:28
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -5.563293
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6177838816763935120349207
|
6177838816763935120349207517588555026184634356336512853953054468940920600237960156398563079131963992343150423284586382298937663455834135710257751085792167
|
6177838816763935120349207517588555026184634356336512853953054468940920600237960156398563079131963992343150423284586382298937663455834135710257751085792167
|
[
[
3.4978465200000004,
0,
0
],
[
0,
3.4978465200000004,
0
],
[
0,
0,
3.4978465200000004
]
] |
[
[
0,
0,
0
],
[
0,
1.74892326,
1.74892326
],
[
1.74892326,
0,
1.74892326
],
[
1.74892326,
1.74892326,
0
]
] |
[
true,
true,
true
] |
Ni4
|
Ni
|
A
|
[
"Ni"
] |
[
1
] |
[
28,
28,
28,
28
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_486"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1074012442290843915720639
|
10740124422908439157206392457323235482369684486286404852132985388599155584486959380553060240912538507758878929120676521425380946745951476372715286234789829
| 2025-04-17T17:35:57
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.731504
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1778789853398922005164561
|
1778789853398922005164561457531483560951570086019069788648010188045710100493635837946474829851428929638454278030388257142931408650640697696325905749897295
|
3142273106581092561512555664532466968791479807908969390647378796366823776219932587621324148461685400301107411722495598476267912717396656575392347547758545
|
[
[
2.876313069905464,
0,
0
],
[
-1.438156534952732,
2.4909601877753373,
0
],
[
0,
0,
9.272337
]
] |
[
[
0,
0,
0
],
[
0,
1.66064013,
2.31808425
],
[
0,
0,
4.6361685
],
[
1.43815653,
0.83032006,
6.95425275
]
] |
[
true,
true,
true
] |
Al4
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
13,
13,
13,
13
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_146"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5041515115573501024178262
|
5041515115573501024178262777940075459164380530787110537274684553764385973922544840311285729073956070213415628136815238268038023137685256580779673753986143
| 2025-04-16T18:47:34
|
DS_vmnudsz7kx0a_0
| 1
|
VASP
|
DFT
| -3.901127
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5854267592844666810580662
|
5854267592844666810580662223443669830244938539733469089277003723824158286338850610217152821521287351916522912633852252111843382450427168153307739230278163
|
5854267592844666810580662223443669830244938539733469089277003723824158286338850610217152821521287351916522912633852252111843382450427168153307739230278163
|
[
[
2.837629348282627,
0,
0
],
[
0,
2.837629348282627,
0
],
[
0,
0,
2.837629348282627
]
] |
[
[
0,
0,
0
],
[
1.41881467,
1.41881467,
1.41881467
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"AlNiCuData_637"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
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