Datasets:
Dataset Viewer
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_1001790148827802791544707
|
10017901488278027915447079231664087509964693944170261038138152412104520362783631010715495999208023754842308914474779082155281601693256377262453919713838610
| 2025-04-16T18:56:50 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 20.102321 | null | null | null | null | null |
CO_4907268472329192150293288
|
490726847232919215029328867278362378549651814864645134653207254001327389999864374439635958631920106170557588042345794450968222621027940887893173604225959
|
5883389340548960713104883666624902859879347117143669564480570737402550635668360686596590910452935493096506873251782330920976236204918277222738229386860013
|
[
[
0,
3.74388,
3.74388
],
[
3.74388,
0,
3.74388
],
[
3.74388,
3.74388,
0
]
] |
[
[
0,
0,
0
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[
1.87194,
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1.87194
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[
5.615819999999999,
5.615819999999999,
5.615819999999999
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3.74388
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[
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[
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1.6208754072
],
[
1.6208754072,
3.7438799999999994,
3.7438799999999994
]
] |
[
true,
true,
true
] |
CAs2N6Sn
|
As2CN6Sn
|
A6B2CD
|
[
"As",
"C",
"N",
"Sn"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
6,
33,
33,
50,
7,
7,
7,
7,
7,
7
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_5302"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1001784272729738026112012
|
10017842727297380261120122169519590769511587527835682652695503538625731263752811839311960273525528613072352371029794845078716138557372131281039600678039889
| 2025-04-16T18:41:35 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 3.782206 | null | null | null | null | null |
CO_6219465803019436284132463
|
6219465803019436284132463847766188121421343677056452530563306345897875350891043740615522775603932336489696498785026310621659285317448210392811376334807237
|
5856917150904269666946671086811132416946162768154529455509050429409439612638403025176098860743110944656366537947643599624214410140783755863466440354129111
|
[
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0,
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4.84781
],
[
4.84781,
0,
4.84781
],
[
4.84781,
4.84781,
0
]
] |
[
[
4.84781,
4.84781,
4.84781
],
[
2.423905,
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2.423905
],
[
7.271715,
7.271715,
7.271715
],
[
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4.84781,
4.84781
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[
4.84781,
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4.84781
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[
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4.84781
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[
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[
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2.4645296478
],
[
2.4645296478,
4.84781,
4.84781
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
CGe2OSn6
|
CGe2OSn6
|
A6B2CD
|
[
"C",
"Ge",
"O",
"Sn"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
6,
32,
32,
50,
50,
50,
50,
50,
50,
8
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_9726"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1001716554197119452676258
|
1001716554197119452676258232566245342466687196735761751140416728486248361746254690519959451551086595462946139259895996966679168557081394119394168085298300
| 2025-04-16T18:14:17 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 13.515368 | null | null | null | null | null |
CO_9544360843803892519122015
|
9544360843803892519122015281830560432613549582503195597426796033909028346008673795966135076838337484650470924077973697674580702261961230525011998505764531
|
6494476589137198225084577409614546895249237750396097471492433603019829801745231153899101149385161143012286304229486155707165323423686424901606879428475857
|
[
[
0,
4.56285,
4.56285
],
[
4.56285,
0,
4.56285
],
[
4.56285,
4.56285,
0
]
] |
[
[
0,
0,
0
],
[
2.281425,
2.281425,
2.281425
],
[
6.844275,
6.844275,
6.844275
],
[
4.56285,
4.56285,
4.56285
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[
6.5066241,
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4.56285
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[
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4.56285
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[
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4.56285
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6.5066241
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[
4.56285,
4.56285,
2.6190759
],
[
2.6190759,
4.56285,
4.56285
]
] |
[
true,
true,
true
] |
NP6S2Sb
|
NP6S2Sb
|
A6B2CD
|
[
"N",
"P",
"S",
"Sb"
] |
[
0.1,
0.6,
0.2,
0.1
] |
[
51,
16,
16,
7,
15,
15,
15,
15,
15,
15
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_1265"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1001977507657868685779326
|
10019775076578686857793267579915475566938290706996486559424977218948592286717688916414508736318290076962234749362937856018833236399141325543617504142773949
| 2025-04-16T18:48:00 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 29.92558 | null | null | null | null | null |
CO_1193537320521168382374317
|
11935373205211683823743179007792542445834747618025830152338079353622004033691317738099043588832332789917498682872408300894714231696962593896106833676751864
|
7271374702134748886128440469938900356928428356161180654077859652684009239786640115669945690365971126386197308891237446606018165431058688497212885027177527
|
[
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0,
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3.81365
],
[
3.81365,
0,
3.81365
],
[
3.81365,
3.81365,
0
]
] |
[
[
5.5831073270000005,
3.8136500000000004,
3.8136500000000004
],
[
3.8136500000000004,
2.0441926730000004,
3.8136500000000004
],
[
3.8136500000000004,
5.5831073270000005,
3.8136500000000004
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[
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3.8136500000000004,
5.5831073270000005
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[
3.8136500000000004,
3.8136500000000004,
2.0441926730000004
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[
2.0441926730000004,
3.8136500000000004,
3.8136500000000004
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[
1.906825,
1.906825,
1.906825
],
[
5.720475,
5.720475,
5.720475
],
[
3.81365,
3.81365,
3.81365
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
C6As2GaO
|
As2C6GaO
|
A6B2CD
|
[
"As",
"C",
"Ga",
"O"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
6,
6,
6,
6,
6,
6,
33,
33,
8,
31
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_6343"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1001970727290936872474522
|
10019707272909368724745226295229953270122424897978935684713919577092691654179963567635741944488135372581108015371526928755200158906096413404066509583256611
| 2025-04-16T18:47:35 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.739472 | null | null | null | null | null |
CO_8447705498019929122416225
|
8447705498019929122416225669815549996138907830123107754190941364184521532503616140456071113439240211945571679549708747955302243039877616263829754704241013
|
982899737181216860773178935014726783858966677279554563485577523701937556478892452033147034072031353437126026203125837843899861969338585266834258544604164
|
[
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0,
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3.84436
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[
3.84436,
0,
3.84436
],
[
3.84436,
3.84436,
0
]
] |
[
[
3.84436,
3.84436,
3.84436
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[
1.92218,
1.92218,
1.92218
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[
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5.76654
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[
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3.84436,
3.84436
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[
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3.84436
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[
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5.55125584,
3.84436
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[
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5.55125584
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[
3.84436,
3.84436,
2.1374641600000004
],
[
2.1374641600000004,
3.84436,
3.84436
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ar2GaO6P
|
Ar2GaO6P
|
A6B2CD
|
[
"Ar",
"Ga",
"O",
"P"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
15,
18,
18,
8,
8,
8,
8,
8,
8,
31
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_5397"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1001931359203044119450091
|
10019313592030441194500918346285312902115148933594056833172104770983613757611828342154227193604281898388562631867893711052917369017474441447163128553434890
| 2025-04-16T16:57:01 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.788635 | null | null | null | null | null |
CO_2151067838151955148635432
|
2151067838151955148635432530707560436419408829892237041675150563808935879495064367445076899099409111667088355756037207299210896570175894306895895944338307
|
11163109761704228029575880710163785217350985409696648474666823155973818781471016740062629308661561386423689080868933585289711272164193620636400108999315238
|
[
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0,
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4.46796
],
[
4.46796,
0,
4.46796
],
[
4.46796,
4.46796,
0
]
] |
[
[
4.46796,
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4.46796
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[
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2.23398
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[
6.70194,
6.70194,
6.70194
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[
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4.46796,
4.46796
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[
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4.46796
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[
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4.46796
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[
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6.824272744799999
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[
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4.46796,
2.1116472552
],
[
2.1116472552,
4.46796,
4.46796
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
GeNS6Si2
|
GeNS6Si2
|
A6B2CD
|
[
"Ge",
"N",
"S",
"Si"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
32,
14,
14,
16,
16,
16,
16,
16,
16,
7
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_10136"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1002084920161204880824777
|
10020849201612048808247770049610783390231363410805392720037489058406741268368295253567275449142413318037711292040586601296477019554818677994934492915285776
| 2025-04-16T20:41:36 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 12.260491 | null | null | null | null | null |
CO_1133631844103889331003157
|
11336318441038893310031575242763111965449231167554068168157103134967051873946225107826495643441833674466162139188630067019882960248418428180475002119737990
|
11892233673369779718141131133374944989815579465441694539318412386264153611839028341903509071788578799325222356063669501849165395064085330050339055863411604
|
[
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0,
5.657595,
5.657595
],
[
5.657595,
0,
5.657595
],
[
5.657595,
5.657595,
0
]
] |
[
[
8.645936679,
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5.657595
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[
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2.669253321,
5.657595
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[
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8.645936679,
5.657595
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8.645936679
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[
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2.669253321
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[
2.669253321,
5.657595,
5.657595
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[
2.8287975,
2.8287975,
2.8287975
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[
8.4863925,
8.4863925,
8.4863925
],
[
5.657595,
5.657595,
5.657595
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ca6ClKN2
|
Ca6ClKN2
|
A6B2CD
|
[
"Ca",
"Cl",
"K",
"N"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
20,
20,
20,
20,
20,
20,
7,
7,
19,
17
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_10244"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1002112686734957932610231
|
10021126867349579326102313384867237282100058815591656471644774029126885880975796064460095613286731625648251258058942272078139319418317364136483599784262039
| 2025-04-16T16:28:43 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 25.704945 | null | null | null | null | null |
CO_9681403595653592688533788
|
9681403595653592688533788504854882140383305314331508806252369045823326117216538570848277940542228071274838493015532293130401753187476731492891598593944799
|
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|
[
[
0,
4.35216,
4.35216
],
[
4.35216,
0,
4.35216
],
[
4.35216,
4.35216,
0
]
] |
[
[
2.17608,
2.17608,
2.17608
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[
6.528239999999999,
6.528239999999999,
6.528239999999999
],
[
6.6376533023999995,
4.35216,
4.35216
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[
4.35216,
2.0666666975999997,
4.35216
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[
4.35216,
6.6376533023999995,
4.35216
],
[
4.35216,
4.35216,
6.6376533023999995
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[
4.35216,
4.35216,
2.0666666975999997
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[
2.0666666975999997,
4.35216,
4.35216
],
[
4.35216,
4.35216,
4.35216
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
ArB6GaSb2
|
ArB6GaSb2
|
A6B2CD
|
[
"Ar",
"B",
"Ga",
"Sb"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
51,
51,
5,
5,
5,
5,
5,
5,
18,
31
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_6964"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1002382489487564175824954
|
10023824894875641758249540732627317577103807859043023976025165181079186581268591949635639636658532673939999806251582389275956538148420949094489393453944936
| 2025-04-16T18:02:06 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 13.086362 | null | null | null | null | null |
CO_9574419574238389399696622
|
9574419574238389399696622628456520687031428885345064303191211899989623770428646639703387039262836235317674187112305199461968451906300664026197020571085353
|
3066702611996053982428194424743197743432522022917292563191582209479582244811439620623380197006707972529460324506923377873081445596006753677795164419453535
|
[
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6.45601
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[
6.45601,
0,
6.45601
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[
6.45601,
6.45601,
0
]
] |
[
[
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6.45601
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[
0,
0,
0
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[
10.0787354514,
6.45601,
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[
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2.8332845486,
6.45601
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[
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[
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[
6.45601,
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2.8332845486
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[
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6.45601
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[
3.228005,
3.228005,
3.228005
],
[
9.684015,
9.684015,
9.684015
]
] |
[
true,
true,
true
] |
Ar6CaSbSi2
|
Ar6CaSbSi2
|
A6B2CD
|
[
"Ar",
"Ca",
"Sb",
"Si"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
51,
20,
18,
18,
18,
18,
18,
18,
14,
14
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_7511"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1002363091248160055544632
|
10023630912481600555446328087962205522071988538280915493241486091225862229249627188615336196754276238371123051329701837469223393969226555388721627450438536
| 2025-04-16T21:43:16 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 16.939224 | null | null | null | null | null |
CO_6959665064451807514379927
|
6959665064451807514379927985046905123176691269602904918348054468049804222472975525744866041513742038290238884836093159897257912329005629183142659269583937
|
3770448436853263308428972814350744496834875725871562722023339579004454887330743067016119085136255737783222202294180303756497129992282242114747552144591828
|
[
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0,
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4.514935
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[
4.514935,
0,
4.514935
],
[
4.514935,
4.514935,
0
]
] |
[
[
0,
0,
0
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[
6.684000072700001,
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4.514935
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[
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[
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[
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[
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[
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[
6.7724025,
6.7724025,
6.7724025
],
[
4.514935,
4.514935,
4.514935
]
] |
[
true,
true,
true
] |
C2As6OP
|
As6C2OP
|
A6B2CD
|
[
"As",
"C",
"O",
"P"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
15,
33,
33,
33,
33,
33,
33,
6,
6,
8
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_4854"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1002338636787858338115959
|
1002338636787858338115959978928697114355505612812034880165823895736712607290649063838722293591453745674260635019129383735486759475836847487788570110752081
| 2025-04-16T18:49:01 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 7.787177 | null | null | null | null | null |
CO_4677743104166629435340576
|
4677743104166629435340576523162425761750572431875417533489373472080414563929935007727871231752248157088079183642602748205515112988203817421722911315088227
|
1111328231908560559243064534359543913322074178036240790158532132113319608174015321876361614163469356930043946998747685442659889665663791231035544900757339
|
[
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0,
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5.694195
],
[
5.694195,
0,
5.694195
],
[
5.694195,
5.694195,
0
]
] |
[
[
8.471823321,
5.694195,
5.694195
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[
5.694195,
2.9165666789999998,
5.694195
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[
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[
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[
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[
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5.694195,
5.694195
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[
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[
0,
0,
0
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[
2.8470975,
2.8470975,
2.8470975
],
[
8.541292499999999,
8.541292499999999,
8.541292499999999
]
] |
[
true,
true,
true
] |
BiInSb6Sn2
|
BiInSb6Sn2
|
A6B2CD
|
[
"Bi",
"In",
"Sb",
"Sn"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
51,
51,
51,
51,
51,
51,
49,
83,
50,
50
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_4994"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1000968524533457144386509
|
1000968524533457144386509604834319566584408819348087186002295161269895445022575049259436066714995496790121032172105784958991813244860014621404498130783468
| 2025-04-16T21:14:40 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 8.944401 | null | null | null | null | null |
CO_9730692070319462175123567
|
9730692070319462175123567358274870855569623207156175338950068348298772883331989216578705635801198226145590371012800882439724522680408339230628375766562718
|
2920659894712091426741880184344135468797342464089524489247327067579432992618498468742003015818529337033319761982695205870144081443503162318430552018163678
|
[
[
0,
5.160525,
5.160525
],
[
5.160525,
0,
5.160525
],
[
5.160525,
5.160525,
0
]
] |
[
[
0,
0,
0
],
[
7.849674577499999,
5.160525,
5.160525
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[
5.160525,
2.4713754225,
5.160525
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[
5.160525,
7.849674577499999,
5.160525
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[
5.160525,
5.160525,
7.849674577499999
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[
5.160525,
5.160525,
2.4713754225
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[
2.4713754225,
5.160525,
5.160525
],
[
5.160525,
5.160525,
5.160525
],
[
2.5802625,
2.5802625,
2.5802625
],
[
7.7407875,
7.7407875,
7.7407875
]
] |
[
true,
true,
true
] |
Al2AsGe6Sn
|
Al2AsGe6Sn
|
A6B2CD
|
[
"Al",
"As",
"Ge",
"Sn"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
33,
32,
32,
32,
32,
32,
32,
50,
13,
13
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2651"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1000983530672058328080062
|
10009835306720583280800624215908418165103252306797823759980810719572722431800456376333733901616830650008800001613630021694650624426748243176443277759028921
| 2025-04-16T16:31:02 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.990873 | null | null | null | null | null |
CO_6582392784159935671405633
|
6582392784159935671405633601417344257763778938220991637736216238856202587506226759282491140406244064485856515625091133729799191726879303232831753770970642
|
9261737094787465218039662120743566458183422245838823582594899286683376406939098009447988275196708928516210396033183875644971489545581019882224359219002023
|
[
[
0,
4.74649,
4.74649
],
[
4.74649,
0,
4.74649
],
[
4.74649,
4.74649,
0
]
] |
[
[
2.373245,
2.373245,
2.373245
],
[
7.1197349999999995,
7.1197349999999995,
7.1197349999999995
],
[
0,
0,
0
],
[
7.050341316199999,
4.74649,
4.74649
],
[
4.74649,
2.4426386838,
4.74649
],
[
4.74649,
7.050341316199999,
4.74649
],
[
4.74649,
4.74649,
7.050341316199999
],
[
4.74649,
4.74649,
2.4426386838
],
[
2.4426386838,
4.74649,
4.74649
],
[
4.74649,
4.74649,
4.74649
]
] |
[
true,
true,
true
] |
HCs2FHe6
|
Cs2FHHe6
|
A6B2CD
|
[
"Cs",
"F",
"H",
"He"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
55,
55,
1,
2,
2,
2,
2,
2,
2,
9
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_9819"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1001040670913876034721774
|
10010406709138760347217748026198267067747462520381737596606477013881026607694964594287078644365342305972906636696710909697961632283142443636654130024859311
| 2025-04-16T21:43:16 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.8275 | null | null | null | null | null |
CO_9367989102101305748794743
|
9367989102101305748794743925011719842550733951290488768616074148666464512881072825308632372343240454324413003256858042813953247586568254375869800812926905
|
13263398884140215615346380944697212346073520936635626287828839360181509856721992628500062536753577828498195869339188771874193060522727560528233947474739620
|
[
[
0,
5.023165,
5.023165
],
[
5.023165,
0,
5.023165
],
[
5.023165,
5.023165,
0
]
] |
[
[
0,
0,
0
],
[
5.023165,
5.023165,
5.023165
],
[
7.4001266779999995,
5.023165,
5.023165
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[
5.023165,
2.646203322,
5.023165
],
[
5.023165,
7.4001266779999995,
5.023165
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[
5.023165,
5.023165,
7.4001266779999995
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[
5.023165,
5.023165,
2.646203322
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[
2.646203322,
5.023165,
5.023165
],
[
2.5115825,
2.5115825,
2.5115825
],
[
7.5347475,
7.5347475,
7.5347475
]
] |
[
true,
true,
true
] |
Al6O2SbSi
|
Al6O2SbSi
|
A6B2CD
|
[
"Al",
"O",
"Sb",
"Si"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
51,
14,
13,
13,
13,
13,
13,
13,
8,
8
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_5542"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1001136716155877808780568
|
10011367161558778087805684189139025739404024364837322139316191625189074792480120539090996435682030280444608831737490089132021501124619469295463341550233600
| 2025-04-16T19:49:42 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 8.110679 | null | null | null | null | null |
CO_1383550112351632090125174
|
1383550112351632090125174538274902650126729559597525247117474832119710843981740272863165559598773972982272605654393013111121364487943831849582529667430711
|
1462660876856369126144903686936355262453332177714498979067673255106546105393594070400322529447071778413366432012522667606849516511940096052615171442552643
|
[
[
0,
6.19342,
6.19342
],
[
6.19342,
0,
6.19342
],
[
6.19342,
6.19342,
0
]
] |
[
[
0,
0,
0
],
[
3.09671,
3.09671,
3.09671
],
[
9.29013,
9.29013,
9.29013
],
[
9.6915874844,
6.19342,
6.19342
],
[
6.19342,
2.6952525156,
6.19342
],
[
6.19342,
9.6915874844,
6.19342
],
[
6.19342,
6.19342,
9.6915874844
],
[
6.19342,
6.19342,
2.6952525156
],
[
2.6952525156,
6.19342,
6.19342
],
[
6.19342,
6.19342,
6.19342
]
] |
[
true,
true,
true
] |
Br6ISi2Xe
|
Br6ISi2Xe
|
A6B2CD
|
[
"Br",
"I",
"Si",
"Xe"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
53,
14,
14,
35,
35,
35,
35,
35,
35,
54
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_5279"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1001182072638312137624404
|
10011820726383121376244044075771015340621972273980116881205742534149894782508549954736422792993180645798050232822910600230235566639315405399036501149938997
| 2025-04-16T21:27:46 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.988186 | null | null | null | null | null |
CO_5417366800328560727411573
|
5417366800328560727411573827822918876500159319234751818721348906506484389739732730783446422174867512009502201182418193310193314539542078599533537048116140
|
5023773753797952310621987801041869437156187454869294058304735795764004802770427071890978125491785080825197500793788794187921322425743481515679399478359426
|
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[
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0,
4.828165
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[
4.828165,
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0
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[
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[
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7.2422475
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[
4.828165,
4.828165,
4.828165
]
] |
[
true,
true,
true
] |
Al2FNSb6
|
Al2FNSb6
|
A6B2CD
|
[
"Al",
"F",
"N",
"Sb"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
51,
51,
51,
51,
51,
51,
7,
13,
13,
9
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_2723"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1001243611585639911239482
|
10012436115856399112394820292249917356688327841605020614775275119430020684859046630442633083604900307520731022657418416106370575057870057378820437305335470
| 2025-04-16T17:44:41 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 10.48393 | null | null | null | null | null |
CO_6323855239003466117422931
|
6323855239003466117422931581562191689190545161891984754141622600320815533879544710029005101233234802241182320981335702072314879666938423619530415959636274
|
5781768674095056005265828549258784070044932261296130105495952266851243482699635696087303201090668433173042591309387952823049943750784263879715064733280488
|
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[
4.587435,
0,
4.587435
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[
4.587435,
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0
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[
[
0,
0,
0
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[
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[
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[
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2.2937175
],
[
6.881152500000001,
6.881152500000001,
6.881152500000001
]
] |
[
true,
true,
true
] |
Ga6GeN2O
|
Ga6GeN2O
|
A6B2CD
|
[
"Ga",
"Ge",
"N",
"O"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
32,
8,
31,
31,
31,
31,
31,
31,
7,
7
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_10566"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1001320350971079859714479
|
1001320350971079859714479350410656748641488701624108536662950778488505880866558862822990515784250363567056427086846310066563349646264071074127559782890834
| 2025-04-16T21:09:01 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 4.076513 | null | null | null | null | null |
CO_1026979505771064578098366
|
10269795057710645780983664969130015898740487392090978241655775909985533473646414558881268162209393184094099279814308101920960214695447573765220208018219334
|
724584125842684128750471413149433869725278079523336516409990873728891137082608851932072209028993441269042641272853914828878537250014682333573493552046775
|
[
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5.80378
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[
5.80378,
0,
5.80378
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[
5.80378,
5.80378,
0
]
] |
[
[
5.80378,
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5.80378
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[
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5.80378
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[
5.80378,
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[
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[
0,
0,
0
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[
2.90189,
2.90189,
2.90189
],
[
8.70567,
8.70567,
8.70567
]
] |
[
true,
true,
true
] |
Br2CaTe6Tl
|
Br2CaTe6Tl
|
A6B2CD
|
[
"Br",
"Ca",
"Te",
"Tl"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
81,
52,
52,
52,
52,
52,
52,
20,
35,
35
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_196"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1001353164622054274543738
|
10013531646220542745437384609263024062971638740258305133627804779573675064973015089139969451739339592026138089544299153850301340760394463090154395119814514
| 2025-04-16T16:29:57 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 3.544724 | null | null | null | null | null |
CO_6640783947835909130724184
|
6640783947835909130724184591306192626704846376815288524085338943056934494664969938614599066844084150536408735280038681801989038788594521602038484807967719
|
10796416160706960169511033058375668810931468556159678876420057554674189941392018331525788578782845953174827979785923819605520055260325127209928483467006391
|
[
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0,
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5.098815
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[
5.098815,
0,
5.098815
],
[
5.098815,
5.098815,
0
]
] |
[
[
0,
0,
0
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[
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5.098815
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[
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2.7621300617999998,
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[
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2.5494075
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[
7.6482225,
7.6482225,
7.6482225
],
[
5.098815,
5.098815,
5.098815
]
] |
[
true,
true,
true
] |
Ga2NSSn6
|
Ga2NSSn6
|
A6B2CD
|
[
"Ga",
"N",
"S",
"Sn"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
16,
50,
50,
50,
50,
50,
50,
31,
31,
7
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_4063"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1001453657830974521150068
|
1001453657830974521150068126086106118132848902371461487949446187028231539447882451241580767342548590202046704380886204657167695002234063885690961669025123
| 2025-04-16T21:56:50 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 16.929574 | null | null | null | null | null |
CO_1539207600628351965583266
|
1539207600628351965583266671814993476624555495712319716991108741732823262855906555623215235288077490570567337557578533428369157389726246115305264212532483
|
11496399387026489211770151874508077012385234166313537735638219162071300696520295157893669094814062940037862613002503235552651304717288173030994562951463186
|
[
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0,
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5.29353
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[
5.29353,
0,
5.29353
],
[
5.29353,
5.29353,
0
]
] |
[
[
2.646765,
2.646765,
2.646765
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[
7.940294999999999,
7.940294999999999,
7.940294999999999
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[
0,
0,
0
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[
5.29353,
5.29353,
5.29353
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[
7.998735571199999,
5.29353,
5.29353
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[
5.29353,
2.5883244288,
5.29353
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[
5.29353,
7.998735571199999,
5.29353
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[
5.29353,
5.29353,
7.998735571199999
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[
5.29353,
5.29353,
2.5883244288
],
[
2.5883244288,
5.29353,
5.29353
]
] |
[
true,
true,
true
] |
C2AsPSn6
|
AsC2PSn6
|
A6B2CD
|
[
"As",
"C",
"P",
"Sn"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
6,
6,
15,
33,
50,
50,
50,
50,
50,
50
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_9934"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1001490639972051690737084
|
10014906399720516907370840423980309751903048123050303969728242065486461997927977058757928770733785047643265593906047228481858585420903425085086532782021879
| 2025-04-16T18:49:01 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 13.685279 | null | null | null | null | null |
CO_1230956655108264089930685
|
1230956655108264089930685539209578039454217985631639263665853197937861337382894062638650679320574847404357117479123530601528141975157601222969951414425573
|
12518878530148609538863972174898883781255671236967969791652853883378823810775564657978998720469905657053252384598839078112743052658693871994297180662662655
|
[
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0,
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4.667915
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[
4.667915,
0,
4.667915
],
[
4.667915,
4.667915,
0
]
] |
[
[
4.667915,
4.667915,
4.667915
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[
2.3339575,
2.3339575,
2.3339575
],
[
7.001872499999999,
7.001872499999999,
7.001872499999999
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[
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4.667915,
4.667915
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[
4.667915,
2.2953071638,
4.667915
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[
4.667915,
7.0405228362,
4.667915
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[
4.667915,
4.667915,
7.0405228362
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[
4.667915,
4.667915,
2.2953071638
],
[
2.2953071638,
4.667915,
4.667915
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Be6He2InSb
|
Be6He2InSb
|
A6B2CD
|
[
"Be",
"He",
"In",
"Sb"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
51,
2,
2,
4,
4,
4,
4,
4,
4,
49
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_9947"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1001460328217216495024416
|
10014603282172164950244160099573762054882170627358136905260068565263089531020846653938127226004392777586575849995831626117190986358250733141516637851528094
| 2025-04-16T20:10:30 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.30366 | null | null | null | null | null |
CO_1024899029404362334326025
|
10248990294043623343260256907292783869713726367249410686963520592821970488178323232210752509732619608475777654144911675341385391096588441398695320761789496
|
11215111360442974923470193325776889608981632899601410453055550850792565682916457290435574551198838853253569731629076290953148270980290451531267165109134662
|
[
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0,
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4.353795
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[
4.353795,
0,
4.353795
],
[
4.353795,
4.353795,
0
]
] |
[
[
0,
0,
0
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[
2.1768975,
2.1768975,
2.1768975
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[
6.5306925,
6.5306925,
6.5306925
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[
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4.353795
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4.353795
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[
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4.353795
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4.353795,
4.353795,
6.4938593943
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[
4.353795,
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2.2137306057
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[
2.2137306057,
4.353795,
4.353795
],
[
4.353795,
4.353795,
4.353795
]
] |
[
true,
true,
true
] |
As2NPS6
|
As2NPS6
|
A6B2CD
|
[
"As",
"N",
"P",
"S"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
15,
33,
33,
16,
16,
16,
16,
16,
16,
7
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_7509"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1001583994537770546294436
|
10015839945377705462944363464769709858277190334775377242513728219732717397852147756892607632741907805558167594093383339982738397933004619684420828336626772
| 2025-04-16T16:55:51 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 5.045153 | null | null | null | null | null |
CO_4237363347530261817186634
|
423736334753026181718663419913531863092206974907345861885109770233795776488703921347812640159554424572041604642987797836735527391786194136658728016078799
|
121615101981251736084315853508613133616520600278185690971123958680163032100727813402016226000582062356619827282185156878059201792208497889416979313357918
|
[
[
0,
4.49237,
4.49237
],
[
4.49237,
0,
4.49237
],
[
4.49237,
4.49237,
0
]
] |
[
[
0,
0,
0
],
[
2.246185,
2.246185,
2.246185
],
[
6.738555,
6.738555,
6.738555
],
[
6.587880910200001,
4.49237,
4.49237
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[
4.49237,
2.3968590898,
4.49237
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[
4.49237,
6.587880910200001,
4.49237
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[
4.49237,
4.49237,
6.587880910200001
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[
4.49237,
4.49237,
2.3968590898
],
[
2.3968590898,
4.49237,
4.49237
],
[
4.49237,
4.49237,
4.49237
]
] |
[
true,
true,
true
] |
Ga6NPSi2
|
Ga6NPSi2
|
A6B2CD
|
[
"Ga",
"N",
"P",
"Si"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
15,
14,
14,
31,
31,
31,
31,
31,
31,
7
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_8196"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_1001555590569073448411861
|
10015555905690734484118617657621890976463463955595192942808848893009695150614041324933722552611647643749412669649176371176853906612159056282542278091812883
| 2025-04-16T17:03:28 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 8.427794 | null | null | null | null | null |
CO_4833903541393546805296281
|
4833903541393546805296281366135579509075877006361152759365496378953844424124033210588750869933507581612771674361337533584721903192214170416222395722163774
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[
6.559094999999999,
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6.559094999999999
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[
true,
true,
true
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CAlGa2P6
|
AlCGa2P6
|
A6B2CD
|
[
"Al",
"C",
"Ga",
"P"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
15,
15,
15,
15,
15,
15,
6,
13,
31,
31
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_1999"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1001611834427723017192803
|
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| 2025-04-16T21:57:13 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.653249 | null | null | null | null | null |
CO_5625812628100719179102953
|
5625812628100719179102953308337401767553069554110010601573513466423397432808749787516455645793265559146262691518442771072421700970516945020852428290869633
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[
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[
0,
0,
0
]
] |
[
true,
true,
true
] |
H6Cs2KrSb
|
Cs2H6KrSb
|
A6B2CD
|
[
"Cs",
"H",
"Kr",
"Sb"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
55,
55,
51,
1,
1,
1,
1,
1,
1,
36
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_6459"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_1000095768887606249031980
|
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| 2025-04-16T15:44:08 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 3.352976 | null | null | null | null | null |
CO_1107787802028318295230569
|
11077878020283182952305699968337134184828052294140500375582385995010716311119566584169561685002044533908788727463851914811588576843551478806816759924612687
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0
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[
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[
2.33181,
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2.33181
],
[
6.99543,
6.99543,
6.99543
]
] |
[
true,
true,
true
] |
AsGe2S6Si
|
AsGe2S6Si
|
A6B2CD
|
[
"As",
"Ge",
"S",
"Si"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
16,
16,
16,
16,
16,
16,
33,
14,
32,
32
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_1340"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_1000000434181995336724191
|
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| 2025-04-16T16:08:27 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 3.534981 | null | null | null | null | null |
CO_1233071214215422766003590
|
12330712142154227660035901122785846092071521457576095391712397443558855152627583807706810759317918953039346032900640674294336073319995155023333189961958764
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0
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[
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[
2.2009725,
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2.2009725
],
[
6.6029175,
6.6029175,
6.6029175
]
] |
[
true,
true,
true
] |
CAl6Ga2P
|
Al6CGa2P
|
A6B2CD
|
[
"Al",
"C",
"Ga",
"P"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
15,
6,
13,
13,
13,
13,
13,
13,
31,
31
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_10736"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1000258193190418299719730
|
10002581931904182997197301572892370219504515579937393190313811523645698197812485266000022299998377002854055306339367447765969394165434719090104488370900578
| 2025-04-16T20:34:49 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 8.631806 | null | null | null | null | null |
CO_2183519805452678387499101
|
2183519805452678387499101808413695279375641059510427908570748370174348649098822424384515608286230014344779189936531593584569512284793780326548582654034744
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|
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[
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0,
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[
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0
]
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[
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0,
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0
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[
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[
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[
2.058160069,
5.03587,
5.03587
],
[
5.03587,
5.03587,
5.03587
]
] |
[
true,
true,
true
] |
CAs2Ge6Rb
|
As2CGe6Rb
|
A6B2CD
|
[
"As",
"C",
"Ge",
"Rb"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
6,
33,
33,
32,
32,
32,
32,
32,
32,
37
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_2079"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1000201818825589243316136
|
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| 2025-04-16T21:12:08 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 4.532295 | null | null | null | null | null |
CO_1504083743160052861948544
|
150408374316005286194854479319480795236022810076743949250149640458809608543610541292069699079971036263413762153438310154086566739277614903715226557379494
|
8830425410618103962022801634010058328918320703851258709925751172304047523887388328066560621619541219417740969866381881992083452842543279024181283283678528
|
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0,
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[
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0
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] |
[
[
0,
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0
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[
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[
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[
1.9359897384,
4.706315,
4.706315
],
[
4.706315,
4.706315,
4.706315
]
] |
[
true,
true,
true
] |
CCa2InSi6
|
CCa2InSi6
|
A6B2CD
|
[
"C",
"Ca",
"In",
"Si"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
6,
20,
20,
14,
14,
14,
14,
14,
14,
49
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_8843"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1000256764376570332110004
|
1000256764376570332110004564405215102227518236284181918115838037335550056688243334519647210001671311302724977709065465828412962201500585244664879470866905
| 2025-04-16T15:45:10 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 12.095633 | null | null | null | null | null |
CO_7385549357246102348171537
|
7385549357246102348171537333409537905865109482246182735774842910342347796356257848192259612418106864362487934768508885509645793134108398302410022107377017
|
247878956025238329392009365532224482085973007619275951527608774147612706371388429067953920990521967877657469364275395847472105736856999841758945124927486
|
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[
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0,
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[
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0
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] |
[
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0,
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0
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[
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[
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[
6.8018025,
6.8018025,
6.8018025
],
[
4.534535,
4.534535,
4.534535
]
] |
[
true,
true,
true
] |
CP6Si2Sn
|
CP6Si2Sn
|
A6B2CD
|
[
"C",
"P",
"Si",
"Sn"
] |
[
0.1,
0.6,
0.2,
0.1
] |
[
6,
15,
15,
15,
15,
15,
15,
14,
14,
50
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_4218"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1000152951798035651548275
|
1000152951798035651548275790005225656210253676628225929579653211060004977414974536398919165082861090505001859767049227947373831856545439024299692562261065
| 2025-04-16T16:28:43 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 27.658399 | null | null | null | null | null |
CO_6773771511062096440487917
|
6773771511062096440487917524866174180977664931685901507988479646502172361707083557381789208666564747577764137008222158500515039852045425188902118559130905
|
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|
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[
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[
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0
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[
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[
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[
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[
6.1892175,
6.1892175,
6.1892175
]
] |
[
true,
true,
true
] |
C6Al2GaSn
|
Al2C6GaSn
|
A6B2CD
|
[
"Al",
"C",
"Ga",
"Sn"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
6,
6,
6,
6,
6,
6,
50,
31,
13,
13
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_10994"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1000357436650330375945564
|
10003574366503303759455640568631164102728689129372642627937584847364859635132148157622467093210561078995686679501998227281806554270947081185454349217002490
| 2025-04-16T21:38:17 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -8.347856 | null | null | null | null | null |
CO_2550297130652311354621621
|
2550297130652311354621621484209783093352108951231607067493238247179425873779208064023502603317801494055458912584838101590202229366519201461485631253270588
|
10806734773521933022577770343464025403763558942062197933165605799445389887532539807209918540729015237935547133235344396035606192954278822723573114779957311
|
[
[
0,
3.91625,
3.91625
],
[
3.91625,
0,
3.91625
],
[
3.91625,
3.91625,
0
]
] |
[
[
1.958125,
1.958125,
1.958125
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[
5.874375,
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5.874375
],
[
0,
0,
0
],
[
5.90774145,
3.91625,
3.91625
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[
3.91625,
1.9247585499999997,
3.91625
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[
3.91625,
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[
3.91625,
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[
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[
1.9247585499999997,
3.91625,
3.91625
],
[
3.91625,
3.91625,
3.91625
]
] |
[
true,
true,
true
] |
AsGaO6Sb2
|
AsGaO6Sb2
|
A6B2CD
|
[
"As",
"Ga",
"O",
"Sb"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
51,
51,
33,
8,
8,
8,
8,
8,
8,
31
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_1835"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1000393864330002805547881
|
1000393864330002805547881322863420523800903724530877810309358729144678323029793581480560274631046053045375417038514854720398439697280363161581001063699731
| 2025-04-16T16:10:44 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 6.919457 | null | null | null | null | null |
CO_1146760577156851918230780
|
11467605771568519182307800110042325572464987843814264806143360987902119803361530976075190296410267781398741260441109752814558554604262119192598258906661105
|
5989972947056298371629572815433635971831105431107792206300492338905654194595724586698166904601307874870422042563010927537751935627348315985420168039907808
|
[
[
0,
4.51101,
4.51101
],
[
4.51101,
0,
4.51101
],
[
4.51101,
4.51101,
0
]
] |
[
[
2.255505,
2.255505,
2.255505
],
[
6.766515,
6.766515,
6.766515
],
[
0,
0,
0
],
[
4.51101,
4.51101,
4.51101
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[
6.9038301444,
4.51101,
4.51101
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[
4.51101,
2.1181898556,
4.51101
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[
4.51101,
6.9038301444,
4.51101
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[
4.51101,
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6.9038301444
],
[
4.51101,
4.51101,
2.1181898556
],
[
2.1181898556,
4.51101,
4.51101
]
] |
[
true,
true,
true
] |
GaOP6Sb2
|
GaOP6Sb2
|
A6B2CD
|
[
"Ga",
"O",
"P",
"Sb"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
51,
51,
8,
31,
15,
15,
15,
15,
15,
15
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_3817"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1000379422392756755842716
|
10003794223927567558427163883156381128645271764387975406859194252997432174961248938564533648229904115705272022281915214610104081631780506649898101468291152
| 2025-04-16T20:58:52 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 3.862208 | null | null | null | null | null |
CO_6272834788078410204977382
|
6272834788078410204977382137997257020734599813416424665398662712712013622062716555786585917475027810614890398779043283829617402721803592786157854920650159
|
13325080110673224723680811687909381065262365558833725662050479693051581940451930446550582810665407157968792354650239215445606565088512876628794377904097805
|
[
[
0,
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4.709965
],
[
4.709965,
0,
4.709965
],
[
4.709965,
4.709965,
0
]
] |
[
[
4.709965,
4.709965,
4.709965
],
[
0,
0,
0
],
[
2.3549825,
2.3549825,
2.3549825
],
[
7.064947500000001,
7.064947500000001,
7.064947500000001
],
[
6.815978750100001,
4.709965,
4.709965
],
[
4.709965,
2.6039512499,
4.709965
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[
4.709965,
6.815978750100001,
4.709965
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[
4.709965,
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6.815978750100001
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[
4.709965,
4.709965,
2.6039512499
],
[
2.6039512499,
4.709965,
4.709965
]
] |
[
true,
true,
true
] |
CGa6GeSn2
|
CGa6GeSn2
|
A6B2CD
|
[
"C",
"Ga",
"Ge",
"Sn"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
6,
32,
50,
50,
31,
31,
31,
31,
31,
31
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_10056"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1000386569725804900060318
|
10003865697258049000603187754436011780686070421545624687693409493014333614451928888700942609515116007810020438195381037932391703156075000778007078046715689
| 2025-04-16T17:49:42 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 6.842379 | null | null | null | null | null |
CO_5763231116878774249528647
|
5763231116878774249528647048421682852205617651043434343287167815826231742326890852821053827708582745213418680894293563253444392639593919282111785228817706
|
8637126595540541532525098835907055666580576300633650159171542874731435904081319487226193870986188422479939987370910707807405916703763135013131733273142780
|
[
[
0,
5.34155,
5.34155
],
[
5.34155,
0,
5.34155
],
[
5.34155,
5.34155,
0
]
] |
[
[
8.036896129999999,
5.34155,
5.34155
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[
5.34155,
2.64620387,
5.34155
],
[
5.34155,
8.036896129999999,
5.34155
],
[
5.34155,
5.34155,
8.036896129999999
],
[
5.34155,
5.34155,
2.64620387
],
[
2.64620387,
5.34155,
5.34155
],
[
5.34155,
5.34155,
5.34155
],
[
2.670775,
2.670775,
2.670775
],
[
8.012325,
8.012325,
8.012325
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Al2AsGaSb6
|
Al2AsGaSb6
|
A6B2CD
|
[
"Al",
"As",
"Ga",
"Sb"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
51,
51,
51,
51,
51,
51,
33,
13,
13,
31
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_4563"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1000448756659769799653632
|
1000448756659769799653632982546497237225572487657946099330908450789030740671208420838157157378477557452079247516209672649121678402369371941142253437353839
| 2025-04-16T21:43:25 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.529841 | null | null | null | null | null |
CO_3022299940456965953903019
|
3022299940456965953903019408636941363756376424553806255964624509886718948379209216440166636518138002271948528229714478439565103724622129164760176720931232
|
1027848512603427589788954180335835218215028704335229198529065911042087130867253857335570646594563697401720605882204855158420390114222113651656284578507942
|
[
[
0,
5.62659,
5.62659
],
[
5.62659,
0,
5.62659
],
[
5.62659,
5.62659,
0
]
] |
[
[
2.813295,
2.813295,
2.813295
],
[
8.439885,
8.439885,
8.439885
],
[
8.497838877,
5.62659,
5.62659
],
[
5.62659,
2.7553411230000004,
5.62659
],
[
5.62659,
8.497838877,
5.62659
],
[
5.62659,
5.62659,
8.497838877
],
[
5.62659,
5.62659,
2.7553411230000004
],
[
2.7553411230000004,
5.62659,
5.62659
],
[
0,
0,
0
],
[
5.62659,
5.62659,
5.62659
]
] |
[
true,
true,
true
] |
Ge6KRbSr2
|
Ge6KRbSr2
|
A6B2CD
|
[
"Ge",
"K",
"Rb",
"Sr"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
38,
38,
32,
32,
32,
32,
32,
32,
19,
37
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_1279"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1000438775376923469322815
|
10004387753769234693228154950835883264184121653880074833990178009110430218302126725891491575353839817511107537440897534866337903042326976544993809585513337
| 2025-04-16T18:32:29 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.496517 | null | null | null | null | null |
CO_1164039354087472776084105
|
11640393540874727760841056999696318933475105416207325454132981711487416496043189024175087756760395167567587781140710996743848569617155132330110489343682680
|
11620784111011237992409087453535666092718596980525170004436704297922969266005812297513312394506713825010911432619315150617228460400487035490724097147409656
|
[
[
0,
4.82075,
4.82075
],
[
4.82075,
0,
4.82075
],
[
4.82075,
4.82075,
0
]
] |
[
[
2.410375,
2.410375,
2.410375
],
[
7.2311250000000005,
7.2311250000000005,
7.2311250000000005
],
[
7.259953085000001,
4.82075,
4.82075
],
[
4.82075,
2.3815469150000004,
4.82075
],
[
4.82075,
7.259953085000001,
4.82075
],
[
4.82075,
4.82075,
7.259953085000001
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[
4.82075,
4.82075,
2.3815469150000004
],
[
2.3815469150000004,
4.82075,
4.82075
],
[
0,
0,
0
],
[
4.82075,
4.82075,
4.82075
]
] |
[
true,
true,
true
] |
AlAs6GaP2
|
AlAs6GaP2
|
A6B2CD
|
[
"Al",
"As",
"Ga",
"P"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
15,
15,
33,
33,
33,
33,
33,
33,
13,
31
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_8354"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1000487642557746801094369
|
10004876425577468010943699083152158002511980952754440566348447412168725537321264843299557476585703295612112169206807024333551660570045897820034485551561013
| 2025-04-16T21:13:01 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.581122 | null | null | null | null | null |
CO_6293389535293734862373297
|
6293389535293734862373297774006166680011471928836416756619765495056173568074898700344269770948813912954520270915863013379793063602660883105611750080878673
|
10197606257877070739434023465255998538114523054961719728282030706823229722767997111785295628827724255442838498949563985478632105420220341011176809544403328
|
[
[
0,
5.685135,
5.685135
],
[
5.685135,
0,
5.685135
],
[
5.685135,
5.685135,
0
]
] |
[
[
0,
0,
0
],
[
5.685135,
5.685135,
5.685135
],
[
8.3237198562,
5.685135,
5.685135
],
[
5.685135,
3.0465501438,
5.685135
],
[
5.685135,
8.3237198562,
5.685135
],
[
5.685135,
5.685135,
8.3237198562
],
[
5.685135,
5.685135,
3.0465501438
],
[
3.0465501438,
5.685135,
5.685135
],
[
2.8425675,
2.8425675,
2.8425675
],
[
8.5277025,
8.5277025,
8.5277025
]
] |
[
true,
true,
true
] |
Ba2Bi6LiTl
|
Ba2Bi6LiTl
|
A6B2CD
|
[
"Ba",
"Bi",
"Li",
"Tl"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
81,
3,
83,
83,
83,
83,
83,
83,
56,
56
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_2162"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1000582922842858661430079
|
10005829228428586614300798009228640147593689747564079551494200396956470885019826854375154538649303386915393091203907254134035293296610316643521852952132524
| 2025-04-16T21:22:14 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 13.296226 | null | null | null | null | null |
CO_5568928753565683824216460
|
5568928753565683824216460658262684786018577609875641233837431014652701739482646886969233026095303550433421087398781615375579897157663727425475770841127472
|
1836886210781171290102762684579995556580753471420323277280113231325019275259884933297635532441659945369017230072122617233510992330935401067707152364543446
|
[
[
0,
10.144875,
10.144875
],
[
10.144875,
0,
10.144875
],
[
10.144875,
10.144875,
0
]
] |
[
[
0,
0,
0
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[
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[
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[
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[
10.144875,
10.144875,
4.739888497500001
],
[
4.739888497500001,
10.144875,
10.144875
]
] |
[
true,
true,
true
] |
AsNTe2Xe6
|
AsNTe2Xe6
|
A6B2CD
|
[
"As",
"N",
"Te",
"Xe"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
7,
33,
52,
52,
54,
54,
54,
54,
54,
54
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_6809"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1000558181337657151717896
|
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| 2025-04-16T20:18:09 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.222737 | null | null | null | null | null |
CO_9999819449727262421993563
|
9999819449727262421993563874960761420144817372671006157036867472121136684763296495222553569953854498210942584386977053653122034919182700336460686234351417
|
3055088971259160839860180448998707511113326737317510126843736833249663948818315121119222359119084530890151180945596093696350121690036631199959486071767300
|
[
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[
4.912015,
0,
4.912015
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[
4.912015,
4.912015,
0
]
] |
[
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[
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0
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[
2.4560075,
2.4560075,
2.4560075
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[
7.3680225,
7.3680225,
7.3680225
]
] |
[
true,
true,
true
] |
Li2NaS6Se
|
Li2NaS6Se
|
A6B2CD
|
[
"Li",
"Na",
"S",
"Se"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
11,
16,
16,
16,
16,
16,
16,
34,
3,
3
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_360"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1000743341371964029078365
|
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| 2025-04-16T18:58:19 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 22.018265 | null | null | null | null | null |
CO_5866655185161224686478077
|
5866655185161224686478077163394013976005282022586720944169078810589762655977785108416247623348103355270543206912223005549079662544755705301320039019988198
|
8801561789706472494448396768393284582054465988726220066246573408562932001237056245602069786135559747418894494578022702269098610699903027454555485016697365
|
[
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3.733575
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[
3.733575,
0,
3.733575
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[
3.733575,
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0
]
] |
[
[
0,
0,
0
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[
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[
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3.7335749999999996,
1.9084541969999997
],
[
1.9084541969999997,
3.733575,
3.733575
]
] |
[
true,
true,
true
] |
AsGa2N6O
|
AsGa2N6O
|
A6B2CD
|
[
"As",
"Ga",
"N",
"O"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
33,
8,
31,
31,
7,
7,
7,
7,
7,
7
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_6937"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1002576171285966086282328
|
10025761712859660862823289377962312009356289795598517799658897728086030660955531238790809645033121514028066079993970447191302389123614953162850911941259230
| 2025-04-16T18:44:52 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 5.309784 | null | null | null | null | null |
CO_2290541356528456791582013
|
2290541356528456791582013202503627761143972844437995914998086656978178363920578348851265733178369056650076331648380663866333557157027799825505337448327444
|
4919509042592203532810083127456833541061423647583903130795321393186326259518585097176306909445700959552971354229157174106741668665394315317551378839980885
|
[
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0,
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4.758035
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[
4.758035,
0,
4.758035
],
[
4.758035,
4.758035,
0
]
] |
[
[
2.3790175,
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2.3790175
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[
7.137052499999999,
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7.137052499999999
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[
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4.758035
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[
0,
0,
0
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[
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[
4.758035,
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[
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[
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7.085665722
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[
4.758035,
4.758035,
2.430404278
],
[
2.430404278,
4.758035,
4.758035
]
] |
[
true,
true,
true
] |
Al6GaGe2S
|
Al6GaGe2S
|
A6B2CD
|
[
"Al",
"Ga",
"Ge",
"S"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
32,
32,
16,
31,
13,
13,
13,
13,
13,
13
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_5845"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1002556471448980506726714
|
10025564714489805067267147665116019497223188540587125296084791758158006619341115764665239751535890739592768980523233039892122268584287679337470829074632306
| 2025-04-16T17:38:31 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.95356 | null | null | null | null | null |
CO_3107275094047599745028387
|
3107275094047599745028387198593448577307870780711584392833094678469685946233418179479685254459301891507045872276243448013223374449320783191735536708166921
|
4771098664778247512897796690091687332449786315239795043382173279093993603887733574025198383262924445186596483677323328571309109542864585098585687843183219
|
[
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0,
6.265705,
6.265705
],
[
6.265705,
0,
6.265705
],
[
6.265705,
6.265705,
0
]
] |
[
[
3.1328525,
3.1328525,
3.1328525
],
[
9.398557499999999,
9.398557499999999,
9.398557499999999
],
[
0,
0,
0
],
[
8.928880253200001,
6.2657050000000005,
6.2657050000000005
],
[
6.2657050000000005,
3.6025297468,
6.2657050000000005
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[
6.2657050000000005,
8.928880253200001,
6.2657050000000005
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[
6.2657050000000005,
6.2657050000000005,
8.928880253200001
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[
6.2657050000000005,
6.2657050000000005,
3.6025297468
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[
3.6025297468,
6.2657050000000005,
6.2657050000000005
],
[
6.265705,
6.265705,
6.265705
]
] |
[
true,
true,
true
] |
ArBr6InN2
|
ArBr6InN2
|
A6B2CD
|
[
"Ar",
"Br",
"In",
"N"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
7,
7,
18,
35,
35,
35,
35,
35,
35,
49
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_5020"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1002734321711048043512081
|
10027343217110480435120816056564464097135304920189405323953968358455993020991450706672625069437478323468688751124345918651649736099791538541815611960659044
| 2025-04-16T18:57:08 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 8.201775 | null | null | null | null | null |
CO_8738470478702608839612466
|
8738470478702608839612466089449395551569693730982136663337753816833426910070488299163141013405123782954008351082526167261209420759626342953283131734531892
|
13163177647641802735091448322506365433049289067357810033566110102709618301675787238479368565989266204298069343787758256530670673989870033643504190980150262
|
[
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0,
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4.482475
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[
4.482475,
0,
4.482475
],
[
4.482475,
4.482475,
0
]
] |
[
[
2.2412375,
2.2412375,
2.2412375
],
[
6.7237124999999995,
6.7237124999999995,
6.7237124999999995
],
[
7.149637274500001,
4.482475,
4.482475
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[
4.482475,
1.8153127255000001,
4.482475
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[
4.482475,
7.149637274500001,
4.482475
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[
4.482475,
4.482475,
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[
4.482475,
4.482475,
1.8153127255000001
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[
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4.482475
],
[
4.482475,
4.482475,
4.482475
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
B2Li6NRb
|
B2Li6NRb
|
A6B2CD
|
[
"B",
"Li",
"N",
"Rb"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
5,
5,
3,
3,
3,
3,
3,
3,
37,
7
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_9500"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1002765338865509937315759
|
10027653388655099373157593442236047597138862553266202687123457953857027728042042010429405499712756235016122866631099955042747204786839678758341696693004712
| 2025-04-16T21:29:37 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 7.491551 | null | null | null | null | null |
CO_1192071964820456157072267
|
11920719648204561570722674903933160993930254942302834823732791649171682502636744765342725377715639251496744988860331999984906389862689424670647181326410224
|
10423857888861418226739123198989029505736347982872557223290835053147933213855304537286086316525396676964876339828892440941835389915616964446474434708799499
|
[
[
0,
6.003075,
6.003075
],
[
6.003075,
0,
6.003075
],
[
6.003075,
6.003075,
0
]
] |
[
[
9.72978396,
6.003075,
6.003075
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[
6.003075,
2.2763660399999996,
6.003075
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[
6.003075,
9.72978396,
6.003075
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[
6.003075,
6.003075,
9.72978396
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[
6.003075,
6.003075,
2.2763660399999996
],
[
2.2763660399999996,
6.003075,
6.003075
],
[
0,
0,
0
],
[
6.003075,
6.003075,
6.003075
],
[
3.0015375,
3.0015375,
3.0015375
],
[
9.0046125,
9.0046125,
9.0046125
]
] |
[
true,
true,
true
] |
HeRbSb6Xe2
|
HeRbSb6Xe2
|
A6B2CD
|
[
"He",
"Rb",
"Sb",
"Xe"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
51,
51,
51,
51,
51,
51,
2,
37,
54,
54
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_1505"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1002744005167537192427364
|
10027440051675371924273646678863769568728968848724144266494884375097445333185468938148486081756275540402966656225596439092886765503743730872466520765832014
| 2025-04-16T17:26:47 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 8.73644 | null | null | null | null | null |
CO_7898007437360576125360717
|
7898007437360576125360717252388572008997455527958345337994449065439932664833207798248497399814102186380418572761620349555080475227738816259033612133774670
|
653374770567880216768202231464660128316518658195860298587981322947600718504411542542866331406810253799122642098594926598454742601256252616356060478924600
|
[
[
0,
5.53953,
5.53953
],
[
5.53953,
0,
5.53953
],
[
5.53953,
5.53953,
0
]
] |
[
[
5.53953,
5.53953,
5.53953
],
[
0,
0,
0
],
[
2.769765,
2.769765,
2.769765
],
[
8.309295,
8.309295,
8.309295
],
[
8.5761895554,
5.53953,
5.53953
],
[
5.539529999999999,
2.5028704446,
5.53953
],
[
5.53953,
8.5761895554,
5.539529999999999
],
[
5.539529999999999,
5.539529999999999,
8.5761895554
],
[
5.53953,
5.53953,
2.5028704446
],
[
2.5028704446,
5.539529999999999,
5.539529999999999
]
] |
[
true,
true,
true
] |
Al2In6KrLi
|
Al2In6KrLi
|
A6B2CD
|
[
"Al",
"In",
"Kr",
"Li"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
36,
3,
13,
13,
49,
49,
49,
49,
49,
49
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_3585"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1002810224860180866883111
|
10028102248601808668831111780565765143526948781230079577479328701490398381817642602346564551812440502368295300262251085492743292610877851308330856739508379
| 2025-04-16T16:07:44 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 15.640986 | null | null | null | null | null |
CO_9914587633642278893040644
|
9914587633642278893040644494814751487300524311763039220197025616690909605064345798362898742362053874060573018539997207609605756363196109699579622138392993
|
10533299699284315605194514396312793215316489337571070918263275367955402917975622654938071128148302129644850806815353191979748718117021219118625660247834746
|
[
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[
6.235775,
0,
6.235775
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[
6.235775,
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0
]
] |
[
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[
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3.1178875
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[
9.3536625,
9.3536625,
9.3536625
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
C2CsGaSr6
|
C2CsGaSr6
|
A6B2CD
|
[
"C",
"Cs",
"Ga",
"Sr"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
55,
38,
38,
38,
38,
38,
38,
6,
6,
31
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_9494"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1002975992762739060246840
|
1002975992762739060246840705631065413713719212589617990799542810315982478301656400670734566313376971676891643873073804344101135285137135493435738883723837
| 2025-04-16T21:14:40 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 33.107097 | null | null | null | null | null |
CO_1312369118864537637872633
|
13123691188645376378726334821052564634907074774289169825405932249790374551031916265079135017301070954048003531188934473416727033233956099538205451355864844
|
8899662097343255968405555715369975724924229961776690076010464451426499561877346528637844801271457297886786672468677400730967994357718146796135421990230904
|
[
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0,
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4.65262
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[
4.65262,
0,
4.65262
],
[
4.65262,
4.65262,
0
]
] |
[
[
0,
0,
0
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[
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[
2.32631,
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[
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[
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[
4.65262,
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2.1298763836
],
[
2.1298763836,
4.65262,
4.65262
]
] |
[
true,
true,
true
] |
C6KSbTe2
|
C6KSbTe2
|
A6B2CD
|
[
"C",
"K",
"Sb",
"Te"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
51,
19,
52,
52,
6,
6,
6,
6,
6,
6
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_4524"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1003036216509049330330579
|
10030362165090493303305795512638489964763196264772895127400150809890820677604449776606250154039352143642586490746292602842586049048839770994542740891296783
| 2025-04-16T18:49:16 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.784111 | null | null | null | null | null |
CO_3363799637428437998208484
|
3363799637428437998208484189248305067524645799230112854966054138002534793538559038111693901513069778782557888674411640771583362588658204531261518741279920
|
6486082686560515722496696220562871173580821210999288721744971297111497095679681809784705265111014016049767574668213264923280448881872447725147509812300297
|
[
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0,
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5.669895
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[
5.669895,
0,
5.669895
],
[
5.669895,
5.669895,
0
]
] |
[
[
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[
0,
0,
0
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[
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[
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[
2.8349475,
2.8349475,
2.8349475
],
[
8.5048425,
8.5048425,
8.5048425
]
] |
[
true,
true,
true
] |
HeNaSe6Xe2
|
HeNaSe6Xe2
|
A6B2CD
|
[
"He",
"Na",
"Se",
"Xe"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
11,
2,
34,
34,
34,
34,
34,
34,
54,
54
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_7841"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1003186332634278535475507
|
10031863326342785354755079683716928618385765941115516592537928166362437406322753099599701615785568898350494661648626985409441954962872148508644220211904468
| 2025-04-16T17:12:24 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -8.253675 | null | null | null | null | null |
CO_5754275898586428647804534
|
5754275898586428647804534134759546703886720471177589749545308120816821873951376673343877540777462475559449100752537672403168034480033715534602651142524781
|
5023376197446239066172836732670143551883807452512730981913730708552237923525510713765286445289965383101309849505474469823435189115615315528980227418670276
|
[
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0,
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6.037095
],
[
6.037095,
0,
6.037095
],
[
6.037095,
6.037095,
0
]
] |
[
[
3.0185475,
3.0185475,
3.0185475
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[
9.0556425,
9.0556425,
9.0556425
],
[
9.2883121413,
6.037095,
6.037095
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[
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6.037095
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[
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9.2883121413,
6.037095
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[
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9.2883121413
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[
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[
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6.037095,
6.037095
],
[
0,
0,
0
],
[
6.037095,
6.037095,
6.037095
]
] |
[
true,
true,
true
] |
HCs2I6Sr
|
Cs2HI6Sr
|
A6B2CD
|
[
"Cs",
"H",
"I",
"Sr"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
55,
55,
53,
53,
53,
53,
53,
53,
1,
38
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_9462"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_1003261678195066026305441
|
10032616781950660263054412866592839358577978672799335911165099242977974401974002354892822251229321609790724913310361819300497913991198512983177518000843116
| 2025-04-17T17:35:57 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 23.374787 | null | null | null | null | null |
CO_7409635647749800079855876
|
7409635647749800079855876852655801652672912616429327581929643741527568515293744466775406481480329132643821299910973831493471002135477133198996716172758952
|
4702130830933004718719982090635629603719376388850359086174585036839999902043470789366532163386440848299654599479721344154821392126692368371144659335156875
|
[
[
0,
3.908925,
3.908925
],
[
3.908925,
0,
3.908925
],
[
3.908925,
3.908925,
0
]
] |
[
[
1.9544625,
1.9544625,
1.9544625
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[
5.8633875,
5.8633875,
5.8633875
],
[
3.908925,
3.908925,
3.908925
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[
5.690613015,
3.908925,
3.908925
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[
3.908925,
2.127236985,
3.908925
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[
3.908925,
5.690613015,
3.908925
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[
3.908925,
3.908925,
5.690613015
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[
3.908925,
3.908925,
2.127236985
],
[
2.127236985,
3.908925,
3.908925
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
C6GaSSb2
|
C6GaSSb2
|
A6B2CD
|
[
"C",
"Ga",
"S",
"Sb"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
51,
51,
16,
6,
6,
6,
6,
6,
6,
31
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_4752"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4910209263639763506752791
|
4910209263639763506752791644697055164494103394475481043838748335096974651037813268212147328262800866703002194084858852771220794056993525643244292615739816
| 2025-04-16T17:32:29 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 3.768196 | null | null | null | null | null |
CO_1187038221391828685851418
|
11870382213918286858514187407254431637193838379594881723781443499312490132278745732137354076119016722717601557618047566533558396289563270781332808877496240
|
9615217284432905426660025714953975765678901419232729727056907474146327222102267850706846337373855094008019601911038458689775346505067059749601239289303951
|
[
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0,
5.59453,
5.59453
],
[
5.59453,
0,
5.59453
],
[
5.59453,
5.59453,
0
]
] |
[
[
2.797265,
2.797265,
2.797265
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[
8.391795,
8.391795,
8.391795
],
[
0,
0,
0
],
[
5.59453,
5.59453,
5.59453
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[
8.428718898,
5.59453,
5.59453
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[
5.59453,
2.760341102,
5.59453
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[
5.59453,
8.428718898,
5.59453
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[
5.59453,
5.59453,
8.428718898
],
[
5.59453,
5.59453,
2.760341102
],
[
2.760341102,
5.59453,
5.59453
]
] |
[
true,
true,
true
] |
BrIn6NaPb2
|
BrIn6NaPb2
|
A6B2CD
|
[
"Br",
"In",
"Na",
"Pb"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
82,
82,
11,
35,
49,
49,
49,
49,
49,
49
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_8340"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4902389933857792179572085
|
4902389933857792179572085477835812341423493793206937268675346540894092530180417077353933700213743096042980636124710225493234389478875637869596589765142563
| 2025-04-16T18:54:02 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.830558 | null | null | null | null | null |
CO_1175766937902220531997164
|
11757669379022205319971649581586042281274362155902276784601437397753036916059666136082680676438391915302830058454518231514009235835319753708518999563641572
|
5322439013028148806957370781510706935017568753777978569203757206835844720758042139788700668991452438643179089632122093779225437786657737475438668773673597
|
[
[
0,
4.79061,
4.79061
],
[
4.79061,
0,
4.79061
],
[
4.79061,
4.79061,
0
]
] |
[
[
2.395305,
2.395305,
2.395305
],
[
7.185915,
7.185915,
7.185915
],
[
7.4221878852000005,
4.79061,
4.79061
],
[
4.79061,
2.1590321148,
4.79061
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[
4.79061,
7.4221878852000005,
4.79061
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[
4.79061,
4.79061,
7.4221878852000005
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[
4.79061,
4.79061,
2.1590321148
],
[
2.1590321148,
4.79061,
4.79061
],
[
4.79061,
4.79061,
4.79061
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
As6OP2Sn
|
As6OP2Sn
|
A6B2CD
|
[
"As",
"O",
"P",
"Sn"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
15,
15,
33,
33,
33,
33,
33,
33,
50,
8
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_5214"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4902264910594155876673838
|
4902264910594155876673838785290609086207071373323231024938101943684094159196802314980798035082494644470182505258015262198792202424929255194086984851675336
| 2025-04-16T18:09:08 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 4.610521 | null | null | null | null | null |
CO_2600137085365878526564216
|
2600137085365878526564216186440093711402169926138997989476129619334295679753265279477960434038389847908658430376843963205824728256423242102804481620688408
|
7460081264294655373563575059804666737725795508973063044473505548555933066678899503406361934111536868451251148142872044494867848106905029154167444451018004
|
[
[
0,
5.51241,
5.51241
],
[
5.51241,
0,
5.51241
],
[
5.51241,
5.51241,
0
]
] |
[
[
5.51241,
5.51241,
5.51241
],
[
2.756205,
2.756205,
2.756205
],
[
8.268615,
8.268615,
8.268615
],
[
8.1427115556,
5.51241,
5.51241
],
[
5.51241,
2.8821084444,
5.51241
],
[
5.51241,
8.1427115556,
5.51241
],
[
5.51241,
5.51241,
8.1427115556
],
[
5.51241,
5.51241,
2.8821084444
],
[
2.8821084444,
5.51241,
5.51241
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ca2KrRbSe6
|
Ca2KrRbSe6
|
A6B2CD
|
[
"Ca",
"Kr",
"Rb",
"Se"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
36,
20,
20,
34,
34,
34,
34,
34,
34,
37
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_1129"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4904309526595501156926433
|
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| 2025-04-16T21:14:40 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 20.799641 | null | null | null | null | null |
CO_6182895018399365046877457
|
6182895018399365046877457680570916393945891934558169897880125631719114227763728939254462614405919910568991881522725744877618059254458594066899140782255770
|
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[
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[
2.3833118743000004,
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] |
[
true,
true,
true
] |
C2AsPSi6
|
AsC2PSi6
|
A6B2CD
|
[
"As",
"C",
"P",
"Si"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
6,
6,
15,
33,
14,
14,
14,
14,
14,
14
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_9815"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4906585682778923474899490
|
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| 2025-04-16T17:44:01 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 11.174068 | null | null | null | null | null |
CO_1201334757528890691901727
|
12013347575288906919017273453053752791345407815167218441828103625172366651581766131211213493292677005674630603449880443383225488878757620845950076157832603
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|
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0,
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[
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0
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[
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[
2.1579875,
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2.1579875
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[
6.4739625,
6.4739625,
6.4739625
]
] |
[
true,
true,
true
] |
ArBiO6Se2
|
ArBiO6Se2
|
A6B2CD
|
[
"Ar",
"Bi",
"O",
"Se"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
8,
8,
8,
8,
8,
8,
18,
83,
34,
34
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_8748"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_4912585870010233729852303
|
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| 2025-04-16T20:07:31 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.453469 | null | null | null | null | null |
CO_9996640427985977276192503
|
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|
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|
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[
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[
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[
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[
8.8829475,
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8.8829475
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
MgNa6RbTe2
|
MgNa6RbTe2
|
A6B2CD
|
[
"Mg",
"Na",
"Rb",
"Te"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
11,
11,
11,
11,
11,
11,
12,
52,
52,
37
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_10491"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4915027659826897199374960
|
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| 2025-04-16T18:28:12 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 12.969097 | null | null | null | null | null |
CO_1052808029877752984352063
|
10528080298777529843520633585327863403099831463285826440401594871095734801431288149427024139188782188045555136977466226748697613898315073939155239655156657
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|
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0,
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[
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0
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[
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0
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[
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2.5186625
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[
7.5559875000000005,
7.5559875000000005,
7.5559875000000005
]
] |
[
true,
true,
true
] |
AsS2SbSi6
|
AsS2SbSi6
|
A6B2CD
|
[
"As",
"S",
"Sb",
"Si"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
51,
33,
14,
14,
14,
14,
14,
14,
16,
16
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2269"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4915117805065402295896934
|
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| 2025-04-16T20:28:34 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 10.187508 | null | null | null | null | null |
CO_9497708723025466941478967
|
9497708723025466941478967714846401742660314574473965404650571100655998194964801130441180106068009235308279634106689875608161754773591184893708255915756025
|
2561753908960529831929129074919747193427776555540417163831416927075961551841839758631150101481046829344192242425575350170208961187198408168912330636432163
|
[
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[
6.24413,
0,
6.24413
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[
6.24413,
6.24413,
0
]
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[
[
0,
0,
0
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[
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3.122065
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[
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[
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[
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[
3.8631183484,
6.244130000000001,
6.244130000000001
],
[
6.24413,
6.24413,
6.24413
]
] |
[
true,
true,
true
] |
CsFP2Te6
|
CsFP2Te6
|
A6B2CD
|
[
"Cs",
"F",
"P",
"Te"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
55,
15,
15,
52,
52,
52,
52,
52,
52,
9
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_6587"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4915134935177767381243986
|
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| 2025-04-16T17:08:59 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.962025 | null | null | null | null | null |
CO_1141140228456029982287119
|
11411402284560299822871192043815294402081117451825300432542640531838242582224645784947902036354540056763901969264107739098931178726223194583653028928283200
|
7744056339980454396820664111963086275764536359536008599918241994433258002543820061976960138139677496552728516339664459544772849926519878532246452396918140
|
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0,
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[
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0
]
] |
[
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[
0,
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0
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[
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[
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[
5.74211,
5.74211,
3.3750974158
],
[
3.3750974158,
5.74211,
5.74211
]
] |
[
true,
true,
true
] |
CaHe2Li6P
|
CaHe2Li6P
|
A6B2CD
|
[
"Ca",
"He",
"Li",
"P"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
15,
20,
2,
2,
3,
3,
3,
3,
3,
3
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_2995"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4915853395424394081931338
|
4915853395424394081931338926668380737513334428746415495821499214928880209460610499907655124078432393236207568276300534397004745179865526838219262658965715
| 2025-04-16T17:59:02 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 7.513967 | null | null | null | null | null |
CO_5773953080713093469848767
|
5773953080713093469848767601380002084068825515161363642241354181930398999878970668517667280181799610736363620774746740773662595302484465538155136666577820
|
2339549165614085271467750155992891384471481182829215885984184148020829660528460102837449904002584810707841834919186645859224130486508510572471872462325486
|
[
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[
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0,
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[
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0
]
] |
[
[
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[
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[
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[
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5.18472
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[
2.59236,
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2.59236
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[
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7.777080000000001
],
[
5.18472,
5.18472,
5.18472
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
AlAs2Sb6Si
|
AlAs2Sb6Si
|
A6B2CD
|
[
"Al",
"As",
"Sb",
"Si"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
51,
51,
51,
51,
51,
51,
33,
33,
14,
13
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_10277"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4914169256131785230950189
|
491416925613178523095018929289597397129999779128336903226365923851975658096075358163881153450869399833167025619734278369765632348762341141690970903852901
| 2025-04-17T18:37:27 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -7.938097 | null | null | null | null | null |
CO_8302584879727481960659948
|
8302584879727481960659948485768083799481208260585944508288415632039115963415708148883995396005685796363201363890600712187648950857469081473388646138103439
|
13000602328350493650424217189423339104610705008237179149867523750794941046941389950445852046459185673054317540683534892300403428330263625358377050488862516
|
[
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[
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[
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0
]
] |
[
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[
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[
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[
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[
7.4022263055,
4.981645,
4.981645
],
[
4.981645,
2.5610636945,
4.981645
],
[
4.981645,
7.4022263055,
4.981645
],
[
4.981645,
4.981645,
7.4022263055
],
[
4.981645,
4.981645,
2.5610636945
],
[
2.5610636945,
4.981645,
4.981645
]
] |
[
true,
true,
true
] |
BCl6SiSr2
|
BCl6SiSr2
|
A6B2CD
|
[
"B",
"Cl",
"Si",
"Sr"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
38,
38,
14,
5,
17,
17,
17,
17,
17,
17
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_4614"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4914821660767787367330537
|
4914821660767787367330537582247353199686247683868965257408864327290463152476517137266014331083350533021109489625996720751599314832035101081636708726973114
| 2025-04-16T21:57:13 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 7.743424 | null | null | null | null | null |
CO_6896620951099212374005167
|
6896620951099212374005167926917970854965002863666603309857708134612374796683533690828285067578396309236609372649446538436153494274558820677384156031661654
|
5377139329000169500292196340372369386944691689101485664563285543223373956635730645297677811441213037417142679650308897191155307203244047086044684917369941
|
[
[
0,
5.905275,
5.905275
],
[
5.905275,
0,
5.905275
],
[
5.905275,
5.905275,
0
]
] |
[
[
2.9526375,
2.9526375,
2.9526375
],
[
8.8579125,
8.8579125,
8.8579125
],
[
0,
0,
0
],
[
5.905275,
5.905275,
5.905275
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[
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5.905275
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[
5.905274999999999,
2.752566783,
5.905275
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[
5.905275,
9.057983216999999,
5.905274999999999
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[
5.905274999999999,
5.905274999999999,
9.057983216999999
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[
5.905275,
5.905275,
2.752566783
],
[
2.752566783,
5.905274999999999,
5.905274999999999
]
] |
[
true,
true,
true
] |
In6P2RbSe
|
In6P2RbSe
|
A6B2CD
|
[
"In",
"P",
"Rb",
"Se"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
15,
15,
34,
37,
49,
49,
49,
49,
49,
49
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_7691"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4914963168596279815466478
|
4914963168596279815466478597104070945187813232426965765530962968036906486069011506364662364980457398095127901082277342542179910649302781379733001971700886
| 2025-04-16T17:10:24 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -0.853716 | null | null | null | null | null |
CO_3092789538113882905276264
|
3092789538113882905276264283792365980422387356152681384186976631127332221839321769272969075534555417736321919464610190136956577425866476511745382400434365
|
12300322016462483465360951345828568664122985163394330736034812311411235805178716301777724276687964819436024405819498326792836267171260888378515239530400123
|
[
[
0,
3.7736,
3.7736
],
[
3.7736,
0,
3.7736
],
[
3.7736,
3.7736,
0
]
] |
[
[
5.6046261920000005,
3.7736,
3.7736
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[
3.7736,
1.9425738080000001,
3.7736
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[
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5.6046261920000005,
3.7736
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[
3.7736,
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[
3.7736,
3.7736,
1.9425738080000001
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[
1.9425738080000001,
3.7736,
3.7736
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[
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3.7736
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[
1.8868,
1.8868,
1.8868
],
[
5.6604,
5.6604,
5.6604
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
AsGaO6S2
|
AsGaO6S2
|
A6B2CD
|
[
"As",
"Ga",
"O",
"S"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
8,
8,
8,
8,
8,
8,
33,
16,
16,
31
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_10176"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4917215053575097703556211
|
4917215053575097703556211734826555724458587398143408825693808141388142083835850974742248489447224768668806596129285322059784321532153180059993102359090201
| 2025-04-16T18:08:08 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 18.534645 | null | null | null | null | null |
CO_1103911276271438085896757
|
11039112762714380858967573724511171960216055401971111360016805189439848301086016392628549133609990836943019570898818205667224520021212180310921060818415412
|
10550389856729856413225657240332252931357654711648988997407629171292387170711669069640069266978969207620726233199395741568958392490863171186593630311392550
|
[
[
0,
5.593355,
5.593355
],
[
5.593355,
0,
5.593355
],
[
5.593355,
5.593355,
0
]
] |
[
[
2.7966775,
2.7966775,
2.7966775
],
[
8.3900325,
8.3900325,
8.3900325
],
[
0,
0,
0
],
[
5.593355,
5.593355,
5.593355
],
[
8.2881215719,
5.593355,
5.593355
],
[
5.593355,
2.8985884281,
5.593355
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[
5.593355,
8.2881215719,
5.593355
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[
5.593355,
5.593355,
8.2881215719
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[
5.593355,
5.593355,
2.8985884281
],
[
2.8985884281,
5.593355,
5.593355
]
] |
[
true,
true,
true
] |
C2AsSbSn6
|
AsC2SbSn6
|
A6B2CD
|
[
"As",
"C",
"Sb",
"Sn"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
6,
6,
51,
33,
50,
50,
50,
50,
50,
50
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_528"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4917693187376959399935347
|
491769318737695939993534765420623558248403438215286839692936216262187279501056754106711775387250759141060665221221483661611569578886376983843844347720900
| 2025-04-16T18:41:17 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.77031 | null | null | null | null | null |
CO_1481145136332674106851277
|
14811451363326741068512770406573581739618657249212983728386452957006249480410715904513348867903948288782933399470879995670825217383486748816518727983567
|
11887342154215868951966148737034738776646707946066697179787480560374800332461890362815803237895887447672492789823991007145875175006714885581779851257120933
|
[
[
0,
4.392395,
4.392395
],
[
4.392395,
0,
4.392395
],
[
4.392395,
4.392395,
0
]
] |
[
[
2.1961975,
2.1961975,
2.1961975
],
[
6.588592499999999,
6.588592499999999,
6.588592499999999
],
[
6.8169970399999995,
4.392395,
4.392395
],
[
4.392395,
1.96779296,
4.392395
],
[
4.392395,
6.8169970399999995,
4.392395
],
[
4.392395,
4.392395,
6.8169970399999995
],
[
4.392395,
4.392395,
1.96779296
],
[
1.96779296,
4.392395,
4.392395
],
[
4.392395,
4.392395,
4.392395
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
GaNP2Si6
|
GaNP2Si6
|
A6B2CD
|
[
"Ga",
"N",
"P",
"Si"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
15,
15,
14,
14,
14,
14,
14,
14,
31,
7
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_3129"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4917319639534463405465225
|
4917319639534463405465225320443674448720045600095918269199182953863407708148273213919178583170852905760439435199094004837044232318383698247536338186593910
| 2025-04-16T16:08:23 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 19.891798 | null | null | null | null | null |
CO_1292166618835181466127400
|
12921666188351814661274008396585440010937531337880505267706724455049062690852915868651791237699278993503356474078067112644835713877891517924328342587505955
|
2261865981198001642931556171503675178883576646418007407956264735316712549160824537856615989648725207537534878618461651234791293938067801537762618582262485
|
[
[
0,
4.982175,
4.982175
],
[
4.982175,
0,
4.982175
],
[
4.982175,
4.982175,
0
]
] |
[
[
2.4910875,
2.4910875,
2.4910875
],
[
7.4732625,
7.4732625,
7.4732625
],
[
0,
0,
0
],
[
4.982175,
4.982175,
4.982175
],
[
7.378202601,
4.982175,
4.982175
],
[
4.982175,
2.5861473989999997,
4.982175
],
[
4.982175,
7.378202601,
4.982175
],
[
4.982175,
4.982175,
7.378202601
],
[
4.982175,
4.982175,
2.5861473989999997
],
[
2.5861473989999997,
4.982175,
4.982175
]
] |
[
true,
true,
true
] |
C2Al6AsSb
|
Al6AsC2Sb
|
A6B2CD
|
[
"Al",
"As",
"C",
"Sb"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
6,
6,
51,
33,
13,
13,
13,
13,
13,
13
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_4007"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4916905644033752640586023
|
4916905644033752640586023488792590351850135015806214805157682619189370161589859658447302192008035633653910776513612321302896617294654284766684785724826275
| 2025-04-16T16:09:54 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 16.499565 | null | null | null | null | null |
CO_7640703562658391791884619
|
7640703562658391791884619694008818101549435059760858026081780631080391560946582906330617406709045064562472193476834136746500914280915267207522300894168465
|
6150324778760923525427919792912045387500122049312843942137122915323988150957409679018521156655982792575730730753073772262420002516862333147513164529666290
|
[
[
0,
5.22836,
5.22836
],
[
5.22836,
0,
5.22836
],
[
5.22836,
5.22836,
0
]
] |
[
[
2.61418,
2.61418,
2.61418
],
[
7.8425400000000005,
7.8425400000000005,
7.8425400000000005
],
[
5.22836,
5.22836,
5.22836
],
[
0,
0,
0
],
[
7.820580888,
5.22836,
5.22836
],
[
5.22836,
2.636139112,
5.22836
],
[
5.22836,
7.820580888,
5.22836
],
[
5.22836,
5.22836,
7.820580888
],
[
5.22836,
5.22836,
2.636139112
],
[
2.636139112,
5.22836,
5.22836
]
] |
[
true,
true,
true
] |
C2PSSn6
|
C2PSSn6
|
A6B2CD
|
[
"C",
"P",
"S",
"Sn"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
6,
6,
15,
16,
50,
50,
50,
50,
50,
50
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_8112"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4916026522634204032371825
|
4916026522634204032371825056041773476134668841839384629869050614810716621491844008424761378691677272663980917087895426687833807354084350034872235225827395
| 2025-04-16T21:37:17 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 14.107419 | null | null | null | null | null |
CO_1295466962399642950661653
|
12954669623996429506616533385472124718969502866045504678679322439431265718406485382219243221124584306717824895047443368252014618241228616515734277662108771
|
2798869454942131200089868733333718487639526494590443992891364561459681313704660468115785336172145436751208051678569135526432123296402828778571374957301287
|
[
[
0,
3.98505,
3.98505
],
[
3.98505,
0,
3.98505
],
[
3.98505,
3.98505,
0
]
] |
[
[
1.992525,
1.992525,
1.992525
],
[
5.977575,
5.977575,
5.977575
],
[
0,
0,
0
],
[
5.937804201,
3.9850499999999998,
3.9850499999999998
],
[
3.9850499999999998,
2.032295799,
3.9850499999999998
],
[
3.9850499999999998,
5.937804201,
3.9850499999999998
],
[
3.9850499999999998,
3.9850499999999998,
5.937804201
],
[
3.9850499999999998,
3.9850499999999998,
2.032295799
],
[
2.032295799,
3.9850499999999998,
3.9850499999999998
],
[
3.98505,
3.98505,
3.98505
]
] |
[
true,
true,
true
] |
B2LiO6Xe
|
B2LiO6Xe
|
A6B2CD
|
[
"B",
"Li",
"O",
"Xe"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
5,
5,
3,
8,
8,
8,
8,
8,
8,
54
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_1884"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4916439098342116676053182
|
4916439098342116676053182298694463555386107440175451577792654554475652050240862592937928548137215875024875400136741808163469400874416565324001982347851276
| 2025-04-16T16:31:33 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 12.489294 | null | null | null | null | null |
CO_1139850401459934609978011
|
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[
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[
true,
true,
true
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CGeP6S2
|
CGeP6S2
|
A6B2CD
|
[
"C",
"Ge",
"P",
"S"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
6,
15,
15,
15,
15,
15,
15,
32,
16,
16
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_4736"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_4920148778202098179431599
|
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| 2025-04-17T18:16:17 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 3.995796 | null | null | null | null | null |
CO_1175896316960529968450650
|
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[
10.286535,
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10.286535
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[
true,
true,
true
] |
CsKr6NeO2
|
CsKr6NeO2
|
A6B2CD
|
[
"Cs",
"Kr",
"Ne",
"O"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
55,
36,
36,
36,
36,
36,
36,
10,
8,
8
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_9196"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_4926296978183112066668324
|
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| 2025-04-16T18:43:13 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.263515 | null | null | null | null | null |
CO_4401524654150866665141279
|
4401524654150866665141279220072575150687470798476206812487172146723912976619223552281555524476289213313552670031630847295554149761750289979779413965662522
|
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0,
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0
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[
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2.50912
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[
7.52736,
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7.52736
]
] |
[
true,
true,
true
] |
BIMg6Se2
|
BIMg6Se2
|
A6B2CD
|
[
"B",
"I",
"Mg",
"Se"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
53,
12,
12,
12,
12,
12,
12,
5,
34,
34
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_9041"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_4926188647194777293751862
|
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| 2025-04-16T16:05:15 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 3.021413 | null | null | null | null | null |
CO_2230441363146782856579193
|
2230441363146782856579193751340247805919819364356574321139520993026239030170423466033913282317320456505903499470802411537565876642615007274822727971650323
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0
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[
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0
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[
2.52064,
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2.52064
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[
7.561920000000001,
7.561920000000001,
7.561920000000001
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] |
[
true,
true,
true
] |
BCaCl2Se6
|
BCaCl2Se6
|
A6B2CD
|
[
"B",
"Ca",
"Cl",
"Se"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
20,
5,
34,
34,
34,
34,
34,
34,
17,
17
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_5819"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_4918699826417887971157632
|
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| 2025-04-16T21:27:46 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 4.149809 | null | null | null | null | null |
CO_1051858699610356439152416
|
10518586996103564391524163423318347147229991591695750638321803341575545497921937585342803196755851132177203320088821009806547135070672822864902706165639861
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0,
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0
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[
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[
8.0787525,
8.0787525,
8.0787525
],
[
5.385835,
5.385835,
5.385835
]
] |
[
true,
true,
true
] |
BGa6NeRb2
|
BGa6NeRb2
|
A6B2CD
|
[
"B",
"Ga",
"Ne",
"Rb"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
5,
31,
31,
31,
31,
31,
31,
37,
37,
10
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_4123"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_4918255006069824372456548
|
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| 2025-04-16T18:54:05 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.437384 | null | null | null | null | null |
CO_1678857177338791850568163
|
1678857177338791850568163977548470798415363581396885361573809024585832331235568676593935303018904606602617886065049439846737765857977507710578789060699411
|
2935637451761616375683177649197475855649288883999819847191013545588529546859811070888504950182295166882027373201891323634867143926967224152854338396687537
|
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0,
5.177625
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0
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] |
[
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[
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[
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2.5888125
],
[
7.7664375,
7.7664375,
7.7664375
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Bi2FPTe6
|
Bi2FPTe6
|
A6B2CD
|
[
"Bi",
"F",
"P",
"Te"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
15,
52,
52,
52,
52,
52,
52,
83,
83,
9
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"TrainingSet_1411"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4923588968311299084019148
|
4923588968311299084019148319290509422815855966788710243981867620307670620793697762270683877019324261867647268208883609297148542367320097982979343556672539
| 2025-04-16T17:11:09 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 17.028132 | null | null | null | null | null |
CO_3656301426186181167478982
|
3656301426186181167478982575954929379257105227423725657325326477522872908090056417970389616495575814190591839734435239846632826933305848845744697775426147
|
12408679432109200794876807464701646148990769106129562703109982353478460485358543710003185767028231521765524116515303563495123712565445045140830556372078244
|
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] |
[
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[
2.1870524911,
4.513295,
4.513295
],
[
4.513295,
4.513295,
4.513295
]
] |
[
true,
true,
true
] |
C2AlPS6
|
AlC2PS6
|
A6B2CD
|
[
"Al",
"C",
"P",
"S"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
6,
6,
15,
16,
16,
16,
16,
16,
16,
13
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_1608"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4923009667879379919706811
|
4923009667879379919706811621371685683844182799539415384916914655367414875354740281763043998939647379081992619561633754524861442273075262197642711159998312
| 2025-04-16T15:43:08 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 4.958997 | null | null | null | null | null |
CO_4440901587212884344931126
|
4440901587212884344931126710574935215129905644470869552716144360818229587034621651379176119083598827762246991678642400823945002623095477561026621274205556
|
223055935306101754289722255318610084611544668392247027064498109138406413143579604551709217868674680925968320917177923589609735390539236460697404676336332
|
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[
4.52493,
0,
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[
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0
]
] |
[
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[
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[
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0
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[
4.52493,
4.52493,
2.0871692118
],
[
2.0871692118,
4.52493,
4.52493
]
] |
[
true,
true,
true
] |
CAlGa6P2
|
AlCGa6P2
|
A6B2CD
|
[
"Al",
"C",
"Ga",
"P"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
15,
15,
6,
13,
31,
31,
31,
31,
31,
31
] | 10 | 4 | 3 |
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_11308"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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| 2025-04-16T18:44:03 |
DS_0ady7a8a8n6p_0
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VASP 5.2.2
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DFT-PBE
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[] | null | null | null | 4.558229 | null | null | null | null | null |
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ArCl2Mg6Sb
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ArCl2Mg6Sb
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A6B2CD
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[
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data/MD/7416/MD_3729522099721817188397416.json
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DS_0ady7a8a8n6p_0
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VASP 5.2.2
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DFT-PBE
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KrP2Sb6Se
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KrP2Sb6Se
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A6B2CD
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data/MD/7416/MD_3729522099721817188397416.json
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| 2025-04-16T21:37:22 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
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DFT-PBE
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[] |
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CO_6156158889910904630747544
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[
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AsCa6HeIn2
|
AsCa6HeIn2
|
A6B2CD
|
[
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[
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[
1,
1,
1
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[
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data/MD/7416/MD_3729522099721817188397416.json
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PO_4921681871590534459041176
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| 2025-04-16T21:22:14 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -2.633012 | null | null | null | null | null |
CO_1271950272914699894432770
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Ca6I2KrO
|
Ca6I2KrO
|
A6B2CD
|
[
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"Kr",
"O"
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[
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1,
1
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[
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data/MD/7416/MD_3729522099721817188397416.json
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PO_4921235265938898156189766
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| 2025-04-16T15:43:19 |
DS_0ady7a8a8n6p_0
| 1 |
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 11.536992 | null | null | null | null | null |
CO_1179141483744522980648077
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[
true,
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true
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CGeO2Si6
|
CGeO2Si6
|
A6B2CD
|
[
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"O",
"Si"
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[
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0.6
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[
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32,
14,
14,
14,
14,
14,
14,
8,
8
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[
1,
1,
1
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[
"ElpasoliteIIItoVI_2908"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
End of preview. Expand
in Data Studio
Cite this dataset
Faber, F., Lindmaa, A., Lilienfeld, O. A., and Armiento, R. ABC2D6-16 PRL 2018. ColabFit, 2023. https://doi.org/10.60732/f87a64e4
Cite this dataset
Faber, F., Lindmaa, A., Lilienfeld, O. A., and Armiento, R. ABC2D6-16 PRL 2018. ColabFit, 2023. https://doi.org/10.60732/f87a64e4This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_0ady7a8a8n6p_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
ABC2D6-16 PRL 2018
Description
Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
Dataset authors
Felix Faber, Alexander Lindmaa, O. Anatole von Lilienfeld, Rickard Armiento
Publication
https://doi.org/10.1103/PhysRevLett.117.135502
Original data link
https://qmml.org/datasets.html
License
CC-BY-3.0
Number of unique molecular configurations
21881
Number of atoms
218810
Elements included
Al, Ar, As, B, Ba, Be, Bi, Br, C, Ca, Cl, Cs, F, Ga, Ge, H, He, I, In, K, Kr, Li, Mg, N, Na, Ne, O, P, Pb, Rb, S, Sb, Se, Si, Sn, Sr, Te, Tl, Xe
Properties included
formation energy, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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