property_id
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timestamp[us] | dataset_id
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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
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list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
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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_4851728226902973425114873
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| 2025-04-16T18:12:42
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -8.713025
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CO_3220365299120206366461572
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Cl6HeRb2S
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Cl6HeRb2S
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A6B2CD
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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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| 2025-04-16T15:42:57
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DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
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DFT-PBE
| null |
[] |
[] | null | null | null | -11.030885
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CO_3995529760693309030596643
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true
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BaCl6PSr2
|
BaCl6PSr2
|
A6B2CD
|
[
"Ba",
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"Sr"
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[
0.1,
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0.2
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[
38,
38,
56,
15,
17,
17,
17,
17,
17,
17
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| 3
|
[
1,
1,
1
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[
"TrainingSet_6437"
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data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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PO_4851505481028355445444306
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| 2025-04-16T18:20:07
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 12.301795
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CO_4799684174513489727481861
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[
true,
true,
true
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BBeLi6N2
|
BBeLi6N2
|
A6B2CD
|
[
"B",
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"Li",
"N"
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[
0.1,
0.1,
0.6,
0.2
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[
4,
5,
3,
3,
3,
3,
3,
3,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_2414"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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PO_4851011585840177143475348
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| 2025-04-16T16:20:57
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 20.721751
| null | null | null | null | null |
CO_5540589561620532599304447
|
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[
true,
true,
true
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N2SSbSi6
|
N2SSbSi6
|
A6B2CD
|
[
"N",
"S",
"Sb",
"Si"
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[
0.2,
0.1,
0.1,
0.6
] |
[
51,
16,
14,
14,
14,
14,
14,
14,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_7503"
] | 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_4855073880090262479283527
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| 2025-04-16T20:10:06
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.948376
| null | null | null | null | null |
CO_1261063434512444287136092
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[
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7.294245
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[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ga2PS6Sb
|
Ga2PS6Sb
|
A6B2CD
|
[
"Ga",
"P",
"S",
"Sb"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
51,
16,
16,
16,
16,
16,
16,
31,
31,
15
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_459"
] | 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_4855036052719061501683315
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| 2025-04-16T18:06:19
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 21.736549
| null | null | null | null | null |
CO_1302980558643971358465285
|
13029805586439713584652857409960998594951592483893676128648702911158039463787908955309447557381388093603476829940730290934958696220940119587116496826564613
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0
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[
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[
0,
0,
0
],
[
4.47698,
4.47698,
4.47698
]
] |
[
true,
true,
true
] |
C2AlP6S
|
AlC2P6S
|
A6B2CD
|
[
"Al",
"C",
"P",
"S"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
6,
6,
15,
15,
15,
15,
15,
15,
16,
13
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_10175"
] | 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_4855553874800511275963315
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| 2025-04-16T21:30:02
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 14.145993
| null | null | null | null | null |
CO_7332429733083245623229616
|
7332429733083245623229616061155013890203638337257467324273091936821873068312431188837729702469622041034422527637979148873353548716452587140129036774914114
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[
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3.82843,
3.82843,
1.885884618
],
[
1.885884618,
3.82843,
3.82843
]
] |
[
true,
true,
true
] |
Al2GaGeN6
|
Al2GaGeN6
|
A6B2CD
|
[
"Al",
"Ga",
"Ge",
"N"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
32,
13,
13,
31,
7,
7,
7,
7,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_11322"
] | 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_4855274373364279557495908
|
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| 2025-04-16T18:21:17
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.769159
| null | null | null | null | null |
CO_1128255127327541002729849
|
11282551273275410027298499491002437577532422908362527159405953989299510371534842402224603635513991405573337124658243827959795868508753250128378819844789347
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[
[
0,
5.193105,
5.193105
],
[
5.193105,
0,
5.193105
],
[
5.193105,
5.193105,
0
]
] |
[
[
2.5965525,
2.5965525,
2.5965525
],
[
7.789657500000001,
7.789657500000001,
7.789657500000001
],
[
5.193105,
5.193105,
5.193105
],
[
7.9582256883,
5.193105,
5.193105
],
[
5.193105,
2.4279843117,
5.193105
],
[
5.193105,
7.9582256883,
5.193105
],
[
5.193105,
5.193105,
7.9582256883
],
[
5.193105,
5.193105,
2.4279843117
],
[
2.4279843117,
5.193105,
5.193105
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
AsOSb2Sn6
|
AsOSb2Sn6
|
A6B2CD
|
[
"As",
"O",
"Sb",
"Sn"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
51,
51,
33,
50,
50,
50,
50,
50,
50,
8
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_7599"
] | 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_4855327132582196241950788
|
4855327132582196241950788734365002439949625869413959057558257424729822549977479742852290450856077416272838040385292935974976581029407941304342740347198596
| 2025-04-16T15:42:57
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 8.969787
| null | null | null | null | null |
CO_1276944755331600094532857
|
12769447553316000945328570473820426229643258491994920845344257004782218232560819974673515955771222519146271357743224979350670847313233580181096589424886267
|
1968751438052734029109682841180214656171872015106428786207446645381383691080394985607298958628332435114050406856559857140434495830276652085850989564792366
|
[
[
0,
4.76694,
4.76694
],
[
4.76694,
0,
4.76694
],
[
4.76694,
4.76694,
0
]
] |
[
[
7.1474544972,
4.76694,
4.76694
],
[
4.76694,
2.3864255028,
4.76694
],
[
4.76694,
7.1474544972,
4.76694
],
[
4.76694,
4.76694,
7.1474544972
],
[
4.76694,
4.76694,
2.3864255028
],
[
2.3864255028,
4.76694,
4.76694
],
[
0,
0,
0
],
[
4.76694,
4.76694,
4.76694
],
[
2.38347,
2.38347,
2.38347
],
[
7.15041,
7.15041,
7.15041
]
] |
[
true,
true,
true
] |
AsGa2GeP6
|
AsGa2GeP6
|
A6B2CD
|
[
"As",
"Ga",
"Ge",
"P"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
15,
15,
15,
15,
15,
15,
33,
32,
31,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_5731"
] | 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_4855708856488795481672442
|
4855708856488795481672442433004510800942118749697013895097503129794295117910714750367817026660956745992678519981233609725397485112002336600160327621096920
| 2025-04-17T18:06:06
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.667798
| null | null | null | null | null |
CO_2984617466143321078605547
|
2984617466143321078605547784326502644435885356862665077510954327253890249685361978932663732093868260312531424006828281480385173087488906352435902884502483
|
6259030817931658648227947739264069418275542689467021228736428132820286285658093599816034246775527791555320229311928769395524009259314332040129388567881630
|
[
[
0,
4.326755,
4.326755
],
[
4.326755,
0,
4.326755
],
[
4.326755,
4.326755,
0
]
] |
[
[
6.348820681700001,
4.326755,
4.326755
],
[
4.326755,
2.3046893183000003,
4.326755
],
[
4.326755,
6.348820681700001,
4.326755
],
[
4.326755,
4.326755,
6.348820681700001
],
[
4.326755,
4.326755,
2.3046893183000003
],
[
2.3046893183000003,
4.326755,
4.326755
],
[
2.1633775,
2.1633775,
2.1633775
],
[
6.4901325000000005,
6.4901325000000005,
6.4901325000000005
],
[
0,
0,
0
],
[
4.326755,
4.326755,
4.326755
]
] |
[
true,
true,
true
] |
As2NP6Si
|
As2NP6Si
|
A6B2CD
|
[
"As",
"N",
"P",
"Si"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
15,
15,
15,
15,
15,
15,
33,
33,
14,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_4918"
] | 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_4857144684499976627746369
|
4857144684499976627746369966978092262715726454875140684449427088468160371399287677478003163659305980721874805161880569578637022878930636303395855349265870
| 2025-04-16T16:05:31
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 5.326024
| null | null | null | null | null |
CO_1029626094319314367577958
|
10296260943193143675779587801988522756751549638101063842725545657898637641533824406559344161123151655035312019006240089082129453364190139645828445569477139
|
8040058095242101956881208524649793339226427340767977042918234483101945173816910707719041107181740642972309857196901707673343707258395242436967405946724453
|
[
[
0,
4.494405,
4.494405
],
[
4.494405,
0,
4.494405
],
[
4.494405,
4.494405,
0
]
] |
[
[
4.494405,
4.494405,
4.494405
],
[
6.7638098607,
4.494405,
4.494405
],
[
4.494405,
2.2250001393,
4.494405
],
[
4.494405,
6.7638098607,
4.494405
],
[
4.494405,
4.494405,
6.7638098607
],
[
4.494405,
4.494405,
2.2250001393
],
[
2.2250001393,
4.494405,
4.494405
],
[
2.2472025,
2.2472025,
2.2472025
],
[
6.741607500000001,
6.741607500000001,
6.741607500000001
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
NPS6Sn2
|
NPS6Sn2
|
A6B2CD
|
[
"N",
"P",
"S",
"Sn"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
15,
16,
16,
16,
16,
16,
16,
50,
50,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_8695"
] | 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_4863386700928504861632778
|
486338670092850486163277896685413080634214319833859088752517162863417088000179377597023525926736344433813596235903584668987585842601496222052941428146292
| 2025-04-16T21:13:01
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.508427
| null | null | null | null | null |
CO_8237365059283463354586167
|
8237365059283463354586167832760487375666994185988874665222797645543686993904962873107582407403245038497557574320685999325001429075621019978438426610866159
|
10254261827226391583282220163140053318111906494820998479051504299001675411828083150193162339181624943109976447011038983899924313077583703062197749457750050
|
[
[
0,
5.006845,
5.006845
],
[
5.006845,
0,
5.006845
],
[
5.006845,
5.006845,
0
]
] |
[
[
7.6129078225,
5.006845,
5.006845
],
[
5.006845,
2.4007821775,
5.006845
],
[
5.006845,
7.6129078225,
5.006845
],
[
5.006845,
5.006845,
7.6129078225
],
[
5.006845,
5.006845,
2.4007821775
],
[
2.4007821775,
5.006845,
5.006845
],
[
2.5034225,
2.5034225,
2.5034225
],
[
7.5102675,
7.5102675,
7.5102675
],
[
5.006845,
5.006845,
5.006845
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
AlAs6Si2Sn
|
AlAs6Si2Sn
|
A6B2CD
|
[
"Al",
"As",
"Si",
"Sn"
] |
[
0.1,
0.6,
0.2,
0.1
] |
[
33,
33,
33,
33,
33,
33,
14,
14,
50,
13
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_9042"
] | 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_4863645317622421763435551
|
4863645317622421763435551250071195692269690262066074402028922741267866981910494127478029474939715076491894330397377683457356886806224210051477353912369161
| 2025-04-16T21:12:08
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.490685
| null | null | null | null | null |
CO_8122855136685840617300165
|
8122855136685840617300165814321103243384015293629158806852402614709457912323379395030829425278216169256665559386117684054744988473216245933252137396319056
|
10194050877290900210640889153759221608239354786734338286626226220139131224147696931668947543038162115314185966398423267785475364464317507101686754456051939
|
[
[
0,
3.588385,
3.588385
],
[
3.588385,
0,
3.588385
],
[
3.588385,
3.588385,
0
]
] |
[
[
1.7941925,
1.7941925,
1.7941925
],
[
5.3825775,
5.3825775,
5.3825775
],
[
3.588385,
3.588385,
3.588385
],
[
5.3565258249,
3.588385,
3.588385
],
[
3.588385,
1.8202441751000003,
3.588385
],
[
3.588385,
5.3565258249,
3.588385
],
[
3.588385,
3.588385,
5.3565258249
],
[
3.588385,
3.588385,
1.8202441751000003
],
[
1.8202441751000003,
3.588385,
3.588385
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
NO6P2Si
|
NO6P2Si
|
A6B2CD
|
[
"N",
"O",
"P",
"Si"
] |
[
0.1,
0.6,
0.2,
0.1
] |
[
15,
15,
14,
8,
8,
8,
8,
8,
8,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_3618"
] | 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_4866496696836740808990054
|
486649669683674080899005452040589326605699283442852448313600414654604497560598074995058431285677530000953829457629571418793533349445282962998211651489821
| 2025-04-16T17:32:32
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 6.099279
| null | null | null | null | null |
CO_4384873765389043489787666
|
4384873765389043489787666281386558664422387661468243399744322877874818416382030013167093122911008424092364839333152428954286724640557962070723677642048347
|
2373766091745294799899475707406787243910888423777515597964755080715218400190593965285751963664264357799409563564478130475927228512947460236807981462597910
|
[
[
0,
4.695015,
4.695015
],
[
4.695015,
0,
4.695015
],
[
4.695015,
4.695015,
0
]
] |
[
[
4.695015,
4.695015,
4.695015
],
[
2.3475075,
2.3475075,
2.3475075
],
[
7.0425225,
7.0425225,
7.0425225
],
[
7.042804200899999,
4.695015,
4.695015
],
[
4.695015,
2.3475075,
4.695015
],
[
4.695015,
7.042804200899999,
4.695015
],
[
4.695015,
4.695015,
7.042804200899999
],
[
4.695015,
4.695015,
2.3475075
],
[
2.3475075,
4.695015,
4.695015
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
AsGaS6Si2
|
AsGaS6Si2
|
A6B2CD
|
[
"As",
"Ga",
"S",
"Si"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
33,
14,
14,
16,
16,
16,
16,
16,
16,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_659"
] | 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_4867679319617287397574786
|
486767931961728739757478616931170775786754041009570837987354482560170574383575614918424986022264314382041578469754711687131679562547142844985959730542413
| 2025-04-16T18:53:17
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 10.453988
| null | null | null | null | null |
CO_5947690969189820145144980
|
5947690969189820145144980379146625058945360696107316805295700660555683301687730974248669906679305300853489721156963318957780109950057636064414137458381219
|
1684524310245801723088268400103696037680320965740267246403647334762298215323413352849958852242918645515678610749202386366319425541839776669521218810438783
|
[
[
0,
4.751235,
4.751235
],
[
4.751235,
0,
4.751235
],
[
4.751235,
4.751235,
0
]
] |
[
[
4.751235,
4.751235,
4.751235
],
[
7.1113634739,
4.751235,
4.751235
],
[
4.751235,
2.3911065261,
4.751235
],
[
4.751235,
7.1113634739,
4.751235
],
[
4.751235,
4.751235,
7.1113634739
],
[
4.751235,
4.751235,
2.3911065261
],
[
2.3911065261,
4.751235,
4.751235
],
[
0,
0,
0
],
[
2.3756175,
2.3756175,
2.3756175
],
[
7.1268525,
7.1268525,
7.1268525
]
] |
[
true,
true,
true
] |
Al2AsGaSi6
|
Al2AsGaSi6
|
A6B2CD
|
[
"Al",
"As",
"Ga",
"Si"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
33,
14,
14,
14,
14,
14,
14,
31,
13,
13
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2957"
] | 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_4867646222864752098116549
|
4867646222864752098116549185001206383570770147460240875427308042193551753883734538873208369779914509930910700069840647700784477515381505866823039433113032
| 2025-04-16T17:23:25
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 5.997575
| null | null | null | null | null |
CO_3633268544048811071255295
|
3633268544048811071255295591669068187901263828398702950786627619633876062336221582791399961250619647350690971785177003918546388029070678523229941604458257
|
7057273932705446259108866560227429277112079447853828404602718246637067370955661986935918058579110675932923933189282159075556267595605859765936761383778619
|
[
[
0,
4.81205,
4.81205
],
[
4.81205,
0,
4.81205
],
[
4.81205,
4.81205,
0
]
] |
[
[
2.406025,
2.406025,
2.406025
],
[
7.218075000000001,
7.218075000000001,
7.218075000000001
],
[
7.20748849,
4.81205,
4.81205
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[
4.81205,
2.41661151,
4.81205
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[
4.81205,
7.20748849,
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7.20748849
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2.41661151
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4.81205,
4.81205
],
[
0,
0,
0
],
[
4.81205,
4.81205,
4.81205
]
] |
[
true,
true,
true
] |
As6PSb2Si
|
As6PSb2Si
|
A6B2CD
|
[
"As",
"P",
"Sb",
"Si"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
51,
51,
33,
33,
33,
33,
33,
33,
14,
15
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_1090"
] | 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_4867992734363009465841063
|
4867992734363009465841063224866874980648163385570011988108507405102657534822394662735692486002736368585021314340335885698463013868310500423728638049259152
| 2025-04-16T15:44:05
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.618227
| null | null | null | null | null |
CO_5419348572164834080391539
|
5419348572164834080391539072755791158690314486042200104815916749920887964304036341235061639701820528140799980485539533974349035112546859865455800086925903
|
12656447018168111001414742392428992314474769534439883389980546148243913554076351123712280525027300727447842094772280367335544320573844333966096654810547918
|
[
[
0,
4.41079,
4.41079
],
[
4.41079,
0,
4.41079
],
[
4.41079,
4.41079,
0
]
] |
[
[
2.205395,
2.205395,
2.205395
],
[
6.616185000000001,
6.616185000000001,
6.616185000000001
],
[
0,
0,
0
],
[
6.3882353728000005,
4.41079,
4.41079
],
[
4.41079,
2.4333446272,
4.41079
],
[
4.41079,
6.3882353728000005,
4.41079
],
[
4.41079,
4.41079,
6.3882353728000005
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[
4.41079,
4.41079,
2.4333446272
],
[
2.4333446272,
4.41079,
4.41079
],
[
4.41079,
4.41079,
4.41079
]
] |
[
true,
true,
true
] |
AsNP2Si6
|
AsNP2Si6
|
A6B2CD
|
[
"As",
"N",
"P",
"Si"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
15,
15,
33,
14,
14,
14,
14,
14,
14,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_7408"
] | 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_4873113820115404215203868
|
4873113820115404215203868180661045525069581895657850985489282214205830203483387836641740331622720851157860806505638122902646635666517109285633350801922864
| 2025-04-16T21:51:00
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 32.17835
| null | null | null | null | null |
CO_2281978629008887076132638
|
2281978629008887076132638564888306115617984712489542443746388854002193411259067615319181789141269365547329898030150394767440036586530022787660240331384290
|
1762362099330250477630252214828779328082251616591279294280362757445740976454794507034800987671846113742437883271243172688613987169323618875248097451471230
|
[
[
0,
3.621485,
3.621485
],
[
3.621485,
0,
3.621485
],
[
3.621485,
3.621485,
0
]
] |
[
[
5.6837034183999995,
3.621485,
3.621485
],
[
3.621485,
1.5592665816,
3.621485
],
[
3.621485,
5.6837034183999995,
3.621485
],
[
3.621485,
3.621485,
5.6837034183999995
],
[
3.621485,
3.621485,
1.5592665816
],
[
1.5592665816,
3.621485,
3.621485
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[
3.621485,
3.621485,
3.621485
],
[
1.8107425,
1.8107425,
1.8107425
],
[
5.4322275,
5.4322275,
5.4322275
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
C6AlNO2
|
AlC6NO2
|
A6B2CD
|
[
"Al",
"C",
"N",
"O"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
6,
6,
6,
6,
6,
6,
13,
8,
8,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_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_4868937169704618252637575
|
4868937169704618252637575686499617023253877863520245509878763791995263301226188037640336720981180774185918341278134687410084751062227685630780464087773941
| 2025-04-16T20:38:41
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 6.891435
| null | null | null | null | null |
CO_4787877157352921920668734
|
478787715735292192066873471885297265201506265786030654475240161562179882165591017824676869637288437832962712176917533048266813653245134520511763471687689
|
533625720456227847561149529311330767408645750695731164926276830193806156554195734280584153883835916041013429239726766345949213497167336421376760511888103
|
[
[
0,
4.862505,
4.862505
],
[
4.862505,
0,
4.862505
],
[
4.862505,
4.862505,
0
]
] |
[
[
0,
0,
0
],
[
4.862505,
4.862505,
4.862505
],
[
2.4312525,
2.4312525,
2.4312525
],
[
7.2937575,
7.2937575,
7.2937575
],
[
7.236768941399999,
4.862505,
4.862505
],
[
4.862505,
2.4882410585999994,
4.862505
],
[
4.862505,
7.236768941399999,
4.862505
],
[
4.862505,
4.862505,
7.236768941399999
],
[
4.862505,
4.862505,
2.4882410585999994
],
[
2.4882410585999994,
4.862505,
4.862505
]
] |
[
true,
true,
true
] |
AsS6SbSi2
|
AsS6SbSi2
|
A6B2CD
|
[
"As",
"S",
"Sb",
"Si"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
51,
33,
14,
14,
16,
16,
16,
16,
16,
16
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_6774"
] | 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_4868369709074972145453353
|
4868369709074972145453353572013239837726193309058361001252927108649970848566928060771027911856446277794923590491534861334471732263649515679292002909925286
| 2025-04-16T21:22:14
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 29.512126
| null | null | null | null | null |
CO_9252105534293804592464018
|
9252105534293804592464018188168328386193285530390339556703376716684225809057307520351923942818271044664111153129229959185189415352269161326390472182634759
|
7479671663927002238636366008744385814374461135670029031461840029259395364562938731351820302812375370932068309506457352331643658270019583481771023987567213
|
[
[
0,
3.87959,
3.87959
],
[
3.87959,
0,
3.87959
],
[
3.87959,
3.87959,
0
]
] |
[
[
5.5557280636,
3.87959,
3.87959
],
[
3.87959,
2.2034519364,
3.87959
],
[
3.87959,
5.5557280636,
3.87959
],
[
3.87959,
3.87959,
5.5557280636
],
[
3.87959,
3.87959,
2.2034519364
],
[
2.2034519364,
3.87959,
3.87959
],
[
3.87959,
3.87959,
3.87959
],
[
0,
0,
0
],
[
1.939795,
1.939795,
1.939795
],
[
5.819385,
5.819385,
5.819385
]
] |
[
true,
true,
true
] |
C6O2SSn
|
C6O2SSn
|
A6B2CD
|
[
"C",
"O",
"S",
"Sn"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
6,
6,
6,
6,
6,
6,
16,
50,
8,
8
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_9218"
] | 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_4871156067185073022240333
|
4871156067185073022240333698013797381288352046528244580802098539198354881717553162634625518314593423488703458058111189718400036200134388694641674705902662
| 2025-04-16T21:13:01
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -3.048458
| null | null | null | null | null |
CO_3613091008588421079772799
|
3613091008588421079772799253111442134112686731483828902084930551761972393325073903063015015035267717778121878410612390673382089209033473667345475203264163
|
148728607252628980077198008925393348653287272141897711044626842110098251010379128083978461739685176824237065650644670360750608495494582965700891167006093
|
[
[
0,
6.414545,
6.414545
],
[
6.414545,
0,
6.414545
],
[
6.414545,
6.414545,
0
]
] |
[
[
6.414545,
6.414545,
6.414545
],
[
0,
0,
0
],
[
9.5766591032,
6.414545,
6.414545
],
[
6.414545,
3.2524308968000004,
6.414545
],
[
6.414545,
9.5766591032,
6.414545
],
[
6.414545,
6.414545,
9.5766591032
],
[
6.414545,
6.414545,
3.2524308968000004
],
[
3.2524308968000004,
6.414545,
6.414545
],
[
3.2072725,
3.2072725,
3.2072725
],
[
9.6218175,
9.6218175,
9.6218175
]
] |
[
true,
true,
true
] |
HBa6Rb2S
|
Ba6HRb2S
|
A6B2CD
|
[
"Ba",
"H",
"Rb",
"S"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
1,
16,
56,
56,
56,
56,
56,
56,
37,
37
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_1050"
] | 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_4871998546633869067221701
|
4871998546633869067221701127479397564215120282839857301714831176142492665880915500921863011408472474020342036860096501139175692325218821870143018460624717
| 2025-04-16T15:44:08
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 4.562252
| null | null | null | null | null |
CO_7210275312145601976953753
|
7210275312145601976953753854608510770763021360521531189367996696747743146829661064861943574199318825088649147101065392061655274596771128491423038337742
|
5610505801298015691643024018410415273670669271771237672791329099156575797084424401953389843715865077847936216381374302909274672486162467523346005668851899
|
[
[
0,
4.488215,
4.488215
],
[
4.488215,
0,
4.488215
],
[
4.488215,
4.488215,
0
]
] |
[
[
0,
0,
0
],
[
6.7325917929,
4.488215,
4.488215
],
[
4.488215,
2.2441075,
4.488215
],
[
4.488215,
6.7325917929,
4.488215
],
[
4.488215,
4.488215,
6.7325917929
],
[
4.488215,
4.488215,
2.2441075
],
[
2.2441075,
4.488215,
4.488215
],
[
4.488215,
4.488215,
4.488215
],
[
2.2441075,
2.2441075,
2.2441075
],
[
6.7323225,
6.7323225,
6.7323225
]
] |
[
true,
true,
true
] |
Ga2OS6Si
|
Ga2OS6Si
|
A6B2CD
|
[
"Ga",
"O",
"S",
"Si"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
8,
16,
16,
16,
16,
16,
16,
14,
31,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_8979"
] | 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_4871041484877290050225204
|
4871041484877290050225204610296376461523331194416068353111812984242844164470677878750992328445305270216604816195376267029113870809843776494598561836880877
| 2025-04-16T17:41:42
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 16.149329
| null | null | null | null | null |
CO_6140102472864132256714807
|
6140102472864132256714807783472402588145169542309935179411131464668171579854445833278422616125065169766149349140387980824037419478646583490641260785851870
|
593866054093308975836615888096074227717588477966080848124335827891250616322484487211286191163486355269333786947693549827072327020745258325662552281609897
|
[
[
0,
5.271885,
5.271885
],
[
5.271885,
0,
5.271885
],
[
5.271885,
5.271885,
0
]
] |
[
[
7.964869295700001,
5.271885,
5.271885
],
[
5.271885,
2.5789007043,
5.271885
],
[
5.271885,
7.964869295700001,
5.271885
],
[
5.271885,
5.271885,
7.964869295700001
],
[
5.271885,
5.271885,
2.5789007043
],
[
2.5789007043,
5.271885,
5.271885
],
[
5.271885,
5.271885,
5.271885
],
[
2.6359425,
2.6359425,
2.6359425
],
[
7.9078275,
7.9078275,
7.9078275
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
GeN2PSb6
|
GeN2PSb6
|
A6B2CD
|
[
"Ge",
"N",
"P",
"Sb"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
51,
51,
51,
51,
51,
51,
32,
7,
7,
15
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_10793"
] | 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_4870476892374381440156488
|
487047689237438144015648823808435880347223250108364486048899020874737132052398138492811660725552785027430802508773500190975900277322951346626381192322243
| 2025-04-17T18:16:17
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 20.96613
| null | null | null | null | null |
CO_9666477151545225143253183
|
9666477151545225143253183624146836551653617747660477615543925382734470893985965600381228782749437860144371260838904537173460773493298159787652158249225055
|
2297454395539474116346848691540863064435695787304579122769298959713704002199847949583285239627702658148285856780385384908483187089693374861040915591580958
|
[
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4.25733
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[
4.25733,
0,
4.25733
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[
4.25733,
4.25733,
0
]
] |
[
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[
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2.128665
],
[
6.385994999999999,
6.385994999999999,
6.385994999999999
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
C2NP6S
|
C2NP6S
|
A6B2CD
|
[
"C",
"N",
"P",
"S"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
15,
15,
15,
15,
15,
15,
16,
6,
6,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_1912"
] | 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_4870380961904995009443182
|
487038096190499500944318200096156337813281990728223815016324884786923957328300000244287005998550033175763756639616974181742215240568573856846155461977508
| 2025-04-16T16:31:58
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 5.638184
| null | null | null | null | null |
CO_5704292864554510330418374
|
5704292864554510330418374426010902983082657702285890236555846648091783221544765910797839786119821566231937382765917814231839450357605214830279477578247420
|
4385375354191746256790200928029628987671228076295328690781466114572004748788081384832784624927581990028627911700091535293079797070931659905470220966816522
|
[
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0,
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5.242615
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[
5.242615,
0,
5.242615
],
[
5.242615,
5.242615,
0
]
] |
[
[
5.242615,
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5.242615
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[
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5.242615
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[
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2.8018631606
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[
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[
0,
0,
0
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[
2.6213075,
2.6213075,
2.6213075
],
[
7.863922499999999,
7.863922499999999,
7.863922499999999
]
] |
[
true,
true,
true
] |
Ar2BLiTe6
|
Ar2BLiTe6
|
A6B2CD
|
[
"Ar",
"B",
"Li",
"Te"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
5,
52,
52,
52,
52,
52,
52,
3,
18,
18
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_2528"
] | 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_4870951860699327171402767
|
4870951860699327171402767823712605192965296812523330261908880537202711290271839894579396097522068716492910200549905924529830345482495414203858967097561549
| 2025-04-16T15:23:03
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.010617
| null | null | null | null | null |
CO_8820752449625845889200916
|
8820752449625845889200916325557202809283947505699926755986060562651117354383324769233415550538883425721022396916291900963016050376700231425346324416213278
|
5349236665352272078468936192224677405817716021480182926420406514689355142784800510033340293150112508097070260031775319926723673277742862617637752555769172
|
[
[
0,
6.34513,
6.34513
],
[
6.34513,
0,
6.34513
],
[
6.34513,
6.34513,
0
]
] |
[
[
6.34513,
6.34513,
6.34513
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[
0,
0,
0
],
[
9.332417204,
6.34513,
6.34513
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[
6.34513,
3.357842796,
6.34513
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[
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6.34513
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[
6.34513,
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[
6.34513,
6.34513,
3.357842796
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[
3.357842796,
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6.34513
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[
3.172565,
3.172565,
3.172565
],
[
9.517695,
9.517695,
9.517695
]
] |
[
true,
true,
true
] |
HGeIn2Rb6
|
GeHIn2Rb6
|
A6B2CD
|
[
"Ge",
"H",
"In",
"Rb"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
1,
32,
37,
37,
37,
37,
37,
37,
49,
49
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_4268"
] | 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_4870153308122971857822229
|
4870153308122971857822229339452128987493660185785833375131960665842123530942158875203619082142089120659661144484648003499831946111588261367373883636290160
| 2025-04-16T17:11:10
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.846449
| null | null | null | null | null |
CO_2331779909895668014536752
|
2331779909895668014536752779223911785817266586838521894230152428663915045895256526245985193835509354594875219490699604095456611706906819037377184269206955
|
1095372721247977927304914923076613070845089707256642052503342365152031185024642668921626994115015457383773758426138553283432660396094650858523746028282374
|
[
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0,
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3.709825
],
[
3.709825,
0,
3.709825
],
[
3.709825,
3.709825,
0
]
] |
[
[
1.8549125,
1.8549125,
1.8549125
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[
5.5647375,
5.5647375,
5.5647375
],
[
3.709825,
3.709825,
3.709825
],
[
5.583583411,
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3.709825
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[
3.709825,
1.836066589,
3.709825
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[
3.709825,
5.583583411,
3.709825
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[
3.709825,
3.709825,
5.583583411
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[
3.709825,
3.709825,
1.836066589
],
[
1.836066589,
3.709825,
3.709825
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
As2GeNO6
|
As2GeNO6
|
A6B2CD
|
[
"As",
"Ge",
"N",
"O"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
33,
33,
32,
8,
8,
8,
8,
8,
8,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_5631"
] | 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_4872052498937075906541264
|
4872052498937075906541264453977757803815961093148352091082288913586958412256493426409288484442167072305173418852338897366702552964852889995603363194009648
| 2025-04-16T19:03:50
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.047612
| null | null | null | null | null |
CO_1164405063737464928179863
|
11644050637374649281798630117908004719042317494028813859505169324496050730119292858490291495147076673933916363913294603481590398722861903399483086924782182
|
13108872384334779677819524112205550820880085135434017364671392896997427800280251661223992915994829693302695280873948963531423296169956595856629842911606979
|
[
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0,
5.02749,
5.02749
],
[
5.02749,
0,
5.02749
],
[
5.02749,
5.02749,
0
]
] |
[
[
2.513745,
2.513745,
2.513745
],
[
7.541235,
7.541235,
7.541235
],
[
0,
0,
0
],
[
7.2327482136,
5.02749,
5.02749
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[
5.02749,
2.8222317864,
5.02749
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[
5.02749,
7.2327482136,
5.02749
],
[
5.02749,
5.02749,
7.2327482136
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[
5.02749,
5.02749,
2.8222317864
],
[
2.8222317864,
5.02749,
5.02749
],
[
5.02749,
5.02749,
5.02749
]
] |
[
true,
true,
true
] |
HArSe6Sr2
|
ArHSe6Sr2
|
A6B2CD
|
[
"Ar",
"H",
"Se",
"Sr"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
38,
38,
18,
34,
34,
34,
34,
34,
34,
1
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_10109"
] | 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_4872504443623301380040972
|
4872504443623301380040972127440566824692513528262952469194822046196703642636154357039017166560089722244808441445226982584601303011580903321333565796355224
| 2025-04-16T21:43:16
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 35.575005
| null | null | null | null | null |
CO_6641882165967693145676308
|
6641882165967693145676308254401638550451844316865370480802005432715825524243533285933406004308804713231731375400178252713180876357272781697095103125601613
|
10507637074008529758551079623889715093067360419937510879769374679955149390340839586769759705304829867604834393559792228150623664370314278963026403301762683
|
[
[
0,
3.6634,
3.6634
],
[
3.6634,
0,
3.6634
],
[
3.6634,
3.6634,
0
]
] |
[
[
1.8317,
1.8317,
1.8317
],
[
5.495100000000001,
5.495100000000001,
5.495100000000001
],
[
0,
0,
0
],
[
3.6634,
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3.6634
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[
5.4334816120000005,
3.6634,
3.6634
],
[
3.6634,
1.893318388,
3.6634
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[
3.6634,
5.4334816120000005,
3.6634
],
[
3.6634,
3.6634,
5.4334816120000005
],
[
3.6634,
3.6634,
1.893318388
],
[
1.893318388,
3.6634,
3.6634
]
] |
[
true,
true,
true
] |
C2AlN6O
|
AlC2N6O
|
A6B2CD
|
[
"Al",
"C",
"N",
"O"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
6,
6,
13,
8,
7,
7,
7,
7,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_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_4872443987137363464454481
|
4872443987137363464454481031096011639748768177303506584817403696203705631302996097495900503939132636045344398287141192626432701564058704825141582955972693
| 2025-04-16T18:44:30
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 27.4006
| null | null | null | null | null |
CO_1336740027918201214763432
|
13367400279182012147634328110390191626996187093863152951785854800904174357938489956756176407894031810843489179533292814020344374483703480852068907299253775
|
3073917595121963524568673697559625591400916371642245565867396957047763404866856090679500028884585800375855612726845081524010966350897967119947906445182972
|
[
[
0,
3.81683,
3.81683
],
[
3.81683,
0,
3.81683
],
[
3.81683,
3.81683,
0
]
] |
[
[
5.9341019376,
3.81683,
3.81683
],
[
3.8168300000000004,
1.6995580624,
3.81683
],
[
3.81683,
5.9341019376,
3.8168300000000004
],
[
3.8168300000000004,
3.8168300000000004,
5.9341019376
],
[
3.81683,
3.81683,
1.6995580624
],
[
1.6995580624,
3.8168300000000004,
3.8168300000000004
],
[
3.81683,
3.81683,
3.81683
],
[
1.908415,
1.908415,
1.908415
],
[
5.725245,
5.725245,
5.725245
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
C6GeNSn2
|
C6GeNSn2
|
A6B2CD
|
[
"C",
"Ge",
"N",
"Sn"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
6,
6,
6,
6,
6,
6,
32,
50,
50,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2454"
] | 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_4879076553854244146906460
|
487907655385424414690646086873165473167496802901554205382863271953164554837127121690294494157784363976222079140916104303388131984943280460484334440835302
| 2025-04-16T18:48:00
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.672469
| null | null | null | null | null |
CO_8656191796828466699171219
|
8656191796828466699171219771742723523045584577954278845710211602327876448552978683983098359925655679859394581089411214223205174345429510443613344291861928
|
4204397861285389709327035819975705408282340392306170273628465371366139541959577042138676390276827013458545352088415344321837022535048067429730001431221185
|
[
[
0,
6.385005,
6.385005
],
[
6.385005,
0,
6.385005
],
[
6.385005,
6.385005,
0
]
] |
[
[
0,
0,
0
],
[
3.1925025,
3.1925025,
3.1925025
],
[
9.5775075,
9.5775075,
9.5775075
],
[
6.385005,
6.385005,
6.385005
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[
9.6335678439,
6.385005,
6.385005
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[
6.385005,
3.1364421560999998,
6.385005
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[
6.385005,
9.6335678439,
6.385005
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[
6.385005,
6.385005,
9.6335678439
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[
6.385005,
6.385005,
3.1364421560999998
],
[
3.1364421560999998,
6.385005,
6.385005
]
] |
[
true,
true,
true
] |
BrCl2In6Sb
|
BrCl2In6Sb
|
A6B2CD
|
[
"Br",
"Cl",
"In",
"Sb"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
51,
17,
17,
35,
49,
49,
49,
49,
49,
49
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_610"
] | 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_4879576180608485988602878
|
4879576180608485988602878330288992205511331158882411646039372388763984505847777058932712761553577113864683739157333766430261288412928041634261613892421468
| 2025-04-16T20:52:54
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 5.203597
| null | null | null | null | null |
CO_1213695319659657359602767
|
1213695319659657359602767187335696799108322833983479350158482629763596987336257939935397843502270133868974286847882885573635553540766154773271488335350396
|
9766898728811060747204682930552323842578128049032430425058672888760140945085752604309684671359178975911199120100488300657841062883112143893996516286252277
|
[
[
0,
4.734105,
4.734105
],
[
4.734105,
0,
4.734105
],
[
4.734105,
4.734105,
0
]
] |
[
[
0,
0,
0
],
[
2.3670525,
2.3670525,
2.3670525
],
[
7.101157499999999,
7.101157499999999,
7.101157499999999
],
[
4.734105,
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4.734105
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[
6.831692243399999,
4.734105,
4.734105
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[
4.734105,
2.6365177565999995,
4.734105
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[
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6.831692243399999,
4.734105
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[
4.734105,
4.734105,
6.831692243399999
],
[
4.734105,
4.734105,
2.6365177565999995
],
[
2.6365177565999995,
4.734105,
4.734105
]
] |
[
true,
true,
true
] |
CAs2Ga6Sb
|
As2CGa6Sb
|
A6B2CD
|
[
"As",
"C",
"Ga",
"Sb"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
51,
33,
33,
6,
31,
31,
31,
31,
31,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_4513"
] | 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_4879056465377039927846873
|
487905646537703992784687377141393941108226139418409536492802490602538997872699248095825841409689313789931854145371687470100495047812270635194474094367723
| 2025-04-16T16:20:54
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.564117
| null | null | null | null | null |
CO_6236942593398708637278048
|
6236942593398708637278048116719646921696574021231739285260749082796223420104454163108513882105625790599168904542040786178940929764058636607760913155025223
|
425100581622584420926561871457560970947114846213517936917242645430391453090220567861720735735916397050838370155818608278440534472599679112911989723562545
|
[
[
0,
6.13516,
6.13516
],
[
6.13516,
0,
6.13516
],
[
6.13516,
6.13516,
0
]
] |
[
[
3.06758,
3.06758,
3.06758
],
[
9.20274,
9.20274,
9.20274
],
[
0,
0,
0
],
[
8.9681314816,
6.13516,
6.13516
],
[
6.13516,
3.3021885184000004,
6.13516
],
[
6.13516,
8.9681314816,
6.13516
],
[
6.13516,
6.13516,
8.9681314816
],
[
6.13516,
6.13516,
3.3021885184000004
],
[
3.3021885184000004,
6.13516,
6.13516
],
[
6.13516,
6.13516,
6.13516
]
] |
[
true,
true,
true
] |
Cs2MgSrTl6
|
Cs2MgSrTl6
|
A6B2CD
|
[
"Cs",
"Mg",
"Sr",
"Tl"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
55,
55,
38,
81,
81,
81,
81,
81,
81,
12
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_263"
] | 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_4880116796688541212872959
|
4880116796688541212872959483404242545091354019411685431965698170862534405843288498680811370098792338642204742137895073100741003653588863536985946761258425
| 2025-04-16T21:12:08
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 3.071732
| null | null | null | null | null |
CO_9901687654454488866682361
|
9901687654454488866682361645971479083695894226454915870494183175597927065635537778097836089571264586617021651089245772859084897120209246723398026243312336
|
9314742695096044694435455745590234273158264906507733692111677378515261232125656561775607888287391126364311291140961369946519038247122068581870875812063880
|
[
[
0,
6.57209,
6.57209
],
[
6.57209,
0,
6.57209
],
[
6.57209,
6.57209,
0
]
] |
[
[
9.5266387804,
6.57209,
6.57209
],
[
6.57209,
3.6175412196000005,
6.57209
],
[
6.57209,
9.5266387804,
6.57209
],
[
6.57209,
6.57209,
9.5266387804
],
[
6.57209,
6.57209,
3.6175412196000005
],
[
3.6175412196000005,
6.57209,
6.57209
],
[
0,
0,
0
],
[
3.286045,
3.286045,
3.286045
],
[
9.858135,
9.858135,
9.858135
],
[
6.57209,
6.57209,
6.57209
]
] |
[
true,
true,
true
] |
KLiNa6Ne2
|
KLiNa6Ne2
|
A6B2CD
|
[
"K",
"Li",
"Na",
"Ne"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
11,
11,
11,
11,
11,
11,
19,
10,
10,
3
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_359"
] | 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_4880577152742874988176674
|
4880577152742874988176674440657841048876907388427823373204351758516052675154481344489486833395626410706391241486172119232342675941065424044243577979550286
| 2025-04-16T18:57:04
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -0.063641
| null | null | null | null | null |
CO_7550762903502209814563158
|
755076290350220981456315877507604509813296996511619184376176825029095517905680213010560647190153222679897702264044682981731616288877481555901939776899267
|
2324152488583292834301131048700172273119161251750249019896318941280074250958304183534014800506324029659380370107367121004014670282140638107405645317380885
|
[
[
0,
3.568885,
3.568885
],
[
3.568885,
0,
3.568885
],
[
3.568885,
3.568885,
0
]
] |
[
[
0,
0,
0
],
[
3.568885,
3.568885,
3.568885
],
[
1.7844425,
1.7844425,
1.7844425
],
[
5.3533275,
5.3533275,
5.3533275
],
[
5.3698871264,
3.568885,
3.568885
],
[
3.568885,
1.7678828736,
3.568885
],
[
3.568885,
5.3698871264,
3.568885
],
[
3.568885,
3.568885,
5.3698871264
],
[
3.568885,
3.568885,
1.7678828736
],
[
1.7678828736,
3.568885,
3.568885
]
] |
[
true,
true,
true
] |
CAl2O6S
|
Al2CO6S
|
A6B2CD
|
[
"Al",
"C",
"O",
"S"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
6,
16,
13,
13,
8,
8,
8,
8,
8,
8
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2147"
] | 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_4884667393251817986823975
|
4884667393251817986823975638108427158140545274610157747649702023941712337090150611344475600373217777862424215707137092142040066466959650503357370623735607
| 2025-04-16T17:55:11
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 12.505098
| null | null | null | null | null |
CO_1189712134703846625384308
|
11897121347038466253843085015695872079603094177585720473912804879101901050345044100069627448130163556499865154000665289419068970551871074459733372273000424
|
8106722182625170057085442709419750754825515261949341725360513817348192346848339095479374455131613753667298689569621840590696350067990734719273515853245964
|
[
[
0,
4.68789,
4.68789
],
[
4.68789,
0,
4.68789
],
[
4.68789,
4.68789,
0
]
] |
[
[
0,
0,
0
],
[
4.68789,
4.68789,
4.68789
],
[
7.0396168974,
4.68789,
4.68789
],
[
4.68789,
2.3361631026,
4.68789
],
[
4.68789,
7.0396168974,
4.68789
],
[
4.68789,
4.68789,
7.0396168974
],
[
4.68789,
4.68789,
2.3361631026
],
[
2.3361631026,
4.68789,
4.68789
],
[
2.343945,
2.343945,
2.343945
],
[
7.031835000000001,
7.031835000000001,
7.031835000000001
]
] |
[
true,
true,
true
] |
Ga6N2PSi
|
Ga6N2PSi
|
A6B2CD
|
[
"Ga",
"N",
"P",
"Si"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
15,
14,
31,
31,
31,
31,
31,
31,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_5690"
] | 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_4884651522519987073725236
|
4884651522519987073725236845640748832207321722357321067554305026221804599587422353542020069501734672715915726215150465541284705977350330315216880076286863
| 2025-04-16T17:13:10
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 5.477878
| null | null | null | null | null |
CO_1208359254492537124043777
|
12083592544925371240437773553107814743502204010273989172117375021968497808252542437615128565131378215282838113290357433017779506180382220247199012677547272
|
287144104664872407786448030174415198705171681636219423173308871126127455278565296699976570982733049682473197887892476926481459010021353655144557997362875
|
[
[
0,
6.01409,
6.01409
],
[
6.01409,
0,
6.01409
],
[
6.01409,
6.01409,
0
]
] |
[
[
9.2896039776,
6.01409,
6.01409
],
[
6.01409,
2.7385760224,
6.01409
],
[
6.01409,
9.2896039776,
6.01409
],
[
6.01409,
6.01409,
9.2896039776
],
[
6.01409,
6.01409,
2.7385760224
],
[
2.7385760224,
6.01409,
6.01409
],
[
6.01409,
6.01409,
6.01409
],
[
3.007045,
3.007045,
3.007045
],
[
9.021135000000001,
9.021135000000001,
9.021135000000001
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ga2K6NSi
|
Ga2K6NSi
|
A6B2CD
|
[
"Ga",
"K",
"N",
"Si"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
19,
19,
19,
19,
19,
19,
14,
31,
31,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_5112"
] | 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_4885599811712796339116943
|
4885599811712796339116943347754098542922473331948932420242774591015380661233098924361084367772768347069726649424110885046814835727028513038651510372209180
| 2025-04-17T18:37:27
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 22.644231
| null | null | null | null | null |
CO_8961740448712708875750828
|
896174044871270887575082812850540623688348126931397570170539066869338371732282228193252667053813709315112606522241038206530425086570133503867448645419496
|
5798378457617257703075814019622365512448291807933492174165014371017027104791900566224255839000781074028856467622550970170854221637701963502253660780854282
|
[
[
0,
3.87259,
3.87259
],
[
3.87259,
0,
3.87259
],
[
3.87259,
3.87259,
0
]
] |
[
[
5.7648923776,
3.87259,
3.87259
],
[
3.87259,
1.9802876224000003,
3.87259
],
[
3.87259,
5.7648923776,
3.87259
],
[
3.87259,
3.87259,
5.7648923776
],
[
3.87259,
3.87259,
1.9802876224000003
],
[
1.9802876224000003,
3.87259,
3.87259
],
[
0,
0,
0
],
[
3.87259,
3.87259,
3.87259
],
[
1.936295,
1.936295,
1.936295
],
[
5.808885,
5.808885,
5.808885
]
] |
[
true,
true,
true
] |
C6AsGa2Si
|
AsC6Ga2Si
|
A6B2CD
|
[
"As",
"C",
"Ga",
"Si"
] |
[
0.1,
0.6,
0.2,
0.1
] |
[
6,
6,
6,
6,
6,
6,
33,
14,
31,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_3127"
] | 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_4885950317032386496265638
|
488595031703238649626563877066557733017816650157429655051260358131875050815593341576853457646544058585998634041649082223209805743944748331555796865903561
| 2025-04-16T21:23:51
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 5.795818
| null | null | null | null | null |
CO_1285854625215802223503399
|
12858546252158022235033992700748302949063275557643017524088086276635165421520397962282517285253940970378271498781675862666154736379284784838939058015043363
|
1267979956416423559430699848631135925872641332017673717831407257344419650662105789100208609980244396893265747985364101843588356363815860983406014566823176
|
[
[
0,
5.056815,
5.056815
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[
5.056815,
0,
5.056815
],
[
5.056815,
5.056815,
0
]
] |
[
[
7.414403289300001,
5.056815,
5.056815
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[
5.056815,
2.6992267107000005,
5.056815
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5.056815,
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2.6992267107000005
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[
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[
0,
0,
0
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[
2.5284075,
2.5284075,
2.5284075
],
[
7.5852225,
7.5852225,
7.5852225
],
[
5.056815,
5.056815,
5.056815
]
] |
[
true,
true,
true
] |
AlGa2NSb6
|
AlGa2NSb6
|
A6B2CD
|
[
"Al",
"Ga",
"N",
"Sb"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
51,
51,
51,
51,
51,
51,
13,
31,
31,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_1789"
] | 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_4886198801781666270691095
|
4886198801781666270691095968417295945403286747663831236902290223913906389515572161164152774009185222618204783805354063103976528569103730618794985079607153
| 2025-04-16T18:49:16
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 18.753986
| null | null | null | null | null |
CO_1109356193379847607072226
|
11093561933798476070722269966945801055201876623792330823886253933912965655550082177447816093302744054594417235901120280354234045017191118443619411297929382
|
4353685072154255054763364712809842915257458036657888766347447067078707678633981749019630398736386940889570484253959100689986509287643658455803390003072571
|
[
[
0,
4.632205,
4.632205
],
[
4.632205,
0,
4.632205
],
[
4.632205,
4.632205,
0
]
] |
[
[
7.0320577664,
4.632205,
4.632205
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[
4.632205,
2.2323522336,
4.632205
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[
4.632205,
7.0320577664,
4.632205
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[
4.632205,
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7.0320577664
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[
4.632205,
4.632205,
2.2323522336
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[
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4.632205,
4.632205
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[
0,
0,
0
],
[
4.632205,
4.632205,
4.632205
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[
2.3161025,
2.3161025,
2.3161025
],
[
6.9483075,
6.9483075,
6.9483075
]
] |
[
true,
true,
true
] |
GaN2P6Si
|
GaN2P6Si
|
A6B2CD
|
[
"Ga",
"N",
"P",
"Si"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
15,
15,
15,
15,
15,
15,
14,
31,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_429"
] | 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_4886893405196037458148354
|
4886893405196037458148354600075999164506270919891683844527518585886356431867923061444627415669328858388246639224145649243524736779518394912318155349772923
| 2025-04-16T17:02:50
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 21.673882
| null | null | null | null | null |
CO_1310433202172862759991830
|
13104332021728627599918307032072924478778159664147450022485603018444461221655379490673864904323778072920896651000074591953340814750794095036038504259868502
|
226730505306494663926989485168637553436661602173832537301026712020192064920229424936443578671082440147229198168504302065170054822878675833176822316361284
|
[
[
0,
4.493535,
4.493535
],
[
4.493535,
0,
4.493535
],
[
4.493535,
4.493535,
0
]
] |
[
[
4.493535,
4.493535,
4.493535
],
[
6.6169998996,
4.493535,
4.493535
],
[
4.493535,
2.3700701004,
4.493535
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[
4.493535,
6.6169998996,
4.493535
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[
4.493535,
4.493535,
6.6169998996
],
[
4.493535,
4.493535,
2.3700701004
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[
2.3700701004,
4.493535,
4.493535
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[
2.2467675,
2.2467675,
2.2467675
],
[
6.740302499999999,
6.740302499999999,
6.740302499999999
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
F2N6NaSb
|
F2N6NaSb
|
A6B2CD
|
[
"F",
"N",
"Na",
"Sb"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
51,
7,
7,
7,
7,
7,
7,
9,
9,
11
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_8341"
] | 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_4888811635500615002033348
|
488881163550061500203334825800035173654008789203217754059407926021969103168206226903951894962705088744506812748197230865901602947680784527438691443210464
| 2025-04-16T21:27:46
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 11.079596
| null | null | null | null | null |
CO_4067615170670806240614381
|
4067615170670806240614381335672739763654267089014185488190182961895064361864037675824713429910311966760174044613295109425675225655680596690082141563367529
|
10041197545470852816011400304685925004850773855987968214319334377376249148459435397992119060718494886833114239312648718077479259612327811661658414564890291
|
[
[
0,
5.006765,
5.006765
],
[
5.006765,
0,
5.006765
],
[
5.006765,
5.006765,
0
]
] |
[
[
5.006765,
5.006765,
5.006765
],
[
7.368255779899999,
5.006765,
5.006765
],
[
5.006765,
2.6452742201,
5.006765
],
[
5.006765,
7.368255779899999,
5.006765
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[
5.006765,
5.006765,
7.368255779899999
],
[
5.006765,
5.006765,
2.6452742201
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[
2.6452742201,
5.006765,
5.006765
],
[
0,
0,
0
],
[
2.5033825,
2.5033825,
2.5033825
],
[
7.5101474999999995,
7.5101474999999995,
7.5101474999999995
]
] |
[
true,
true,
true
] |
Ga2GeSi6Sn
|
Ga2GeSi6Sn
|
A6B2CD
|
[
"Ga",
"Ge",
"Si",
"Sn"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
32,
14,
14,
14,
14,
14,
14,
50,
31,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_3101"
] | 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_4888929723804367014644354
|
4888929723804367014644354043217484766261022283376515283077397181825283786492780780619280207896096836397274589825673021873443113893053413353477132072513837
| 2025-04-16T20:50:01
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 5.125055
| null | null | null | null | null |
CO_1041535759713657258727238
|
10415357597136572587272387881100480730144398279158770167509018333040821078695448311717088248549949779179150423356078833071814686493053521189711138886195428
|
13071885675272820770139586410644099802929826472043919680453217782710219417461443343911696359990518720609132095008134911721203561149501873061178615775223370
|
[
[
0,
4.980205,
4.980205
],
[
4.980205,
0,
4.980205
],
[
4.980205,
4.980205,
0
]
] |
[
[
7.1298606862,
4.980205,
4.980205
],
[
4.980205,
2.8305493137999997,
4.980205
],
[
4.980205,
7.1298606862,
4.980205
],
[
4.980205,
4.980205,
7.1298606862
],
[
4.980205,
4.980205,
2.8305493137999997
],
[
2.8305493137999997,
4.980205,
4.980205
],
[
0,
0,
0
],
[
2.4901025,
2.4901025,
2.4901025
],
[
7.4703075,
7.4703075,
7.4703075
],
[
4.980205,
4.980205,
4.980205
]
] |
[
true,
true,
true
] |
As6GaNRb2
|
As6GaNRb2
|
A6B2CD
|
[
"As",
"Ga",
"N",
"Rb"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
33,
33,
33,
33,
33,
33,
31,
37,
37,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_4295"
] | 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_4888172631217996707433514
|
4888172631217996707433514769007054595759272722352766891981981868847191381444307147680465971358944432722161919077527721849599224097787406231900524763800181
| 2025-04-16T19:04:33
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 4.487791
| null | null | null | null | null |
CO_1194985148547272956783104
|
11949851485472729567831041909148562289213595845307104516265021808948572890075623093747762535178578127611260793217336858669643305687298947991799180465244642
|
980107894528467706967026550563247275128034796318665559177717209857754915446059577813634593706161926250889022745228410755446134499439030919155608745940549
|
[
[
0,
5.53691,
5.53691
],
[
5.53691,
0,
5.53691
],
[
5.53691,
5.53691,
0
]
] |
[
[
0,
0,
0
],
[
2.768455,
2.768455,
2.768455
],
[
8.305365,
8.305365,
8.305365
],
[
8.2307274532,
5.53691,
5.53691
],
[
5.53691,
2.8430925468000003,
5.53691
],
[
5.53691,
8.2307274532,
5.53691
],
[
5.53691,
5.53691,
8.2307274532
],
[
5.53691,
5.53691,
2.8430925468000003
],
[
2.8430925468000003,
5.53691,
5.53691
],
[
5.53691,
5.53691,
5.53691
]
] |
[
true,
true,
true
] |
As6Cs2PbSn
|
As6Cs2PbSn
|
A6B2CD
|
[
"As",
"Cs",
"Pb",
"Sn"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
82,
55,
55,
33,
33,
33,
33,
33,
33,
50
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_2076"
] | 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_4889390642546071029869813
|
4889390642546071029869813486700477484603811151044807534985061599796247341077308965129157566362445621123654423831285733965565133515894346078558783321215994
| 2025-04-16T21:27:46
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 11.288155
| null | null | null | null | null |
CO_1168759415817623859901469
|
11687594158176238599014694496748541415233947452917486226118621765890661854254834373961483820666952969804917465089094504920341408349757958666965565393879283
|
5362754403730643094120609431807213012406426091396516113539982539276390628593029267761207783875357484693693253335421581483076366034519372461833684784621022
|
[
[
0,
4.885265,
4.885265
],
[
4.885265,
0,
4.885265
],
[
4.885265,
4.885265,
0
]
] |
[
[
0,
0,
0
],
[
4.885265,
4.885265,
4.885265
],
[
7.253250650800001,
4.885265,
4.885265
],
[
4.885265,
2.5172793492,
4.885265
],
[
4.885265,
7.253250650800001,
4.885265
],
[
4.885265,
4.885265,
7.253250650800001
],
[
4.885265,
4.885265,
2.5172793492
],
[
2.5172793492,
4.885265,
4.885265
],
[
2.4426325,
2.4426325,
2.4426325
],
[
7.327897500000001,
7.327897500000001,
7.327897500000001
]
] |
[
true,
true,
true
] |
GeO2S6Sb
|
GeO2S6Sb
|
A6B2CD
|
[
"Ge",
"O",
"S",
"Sb"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
51,
32,
16,
16,
16,
16,
16,
16,
8,
8
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_10321"
] | 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_4890205007300816502107840
|
4890205007300816502107840215014753099935561221952683860834188548563523535880314389918164994868790360590924081333289614826646325648772241906837553696498515
| 2025-04-16T16:56:41
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 15.530957
| null | null | null | null | null |
CO_3090611054083426850928294
|
3090611054083426850928294540427914135400757187164494399978406450235073601962856633272996669655557564557005548694953851263198782872544054348642245978145282
|
11981707780178833803463962582451903137666167259230813289018603784495741122088819242008556889519773108348951325286154830019132963620333166585720413506125208
|
[
[
0,
4.59171,
4.59171
],
[
4.59171,
0,
4.59171
],
[
4.59171,
4.59171,
0
]
] |
[
[
7.0311936888,
4.59171,
4.59171
],
[
4.59171,
2.1522263112,
4.59171
],
[
4.59171,
7.0311936888,
4.59171
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[
4.59171,
4.59171,
7.0311936888
],
[
4.59171,
4.59171,
2.1522263112
],
[
2.1522263112,
4.59171,
4.59171
],
[
4.59171,
4.59171,
4.59171
],
[
0,
0,
0
],
[
2.295855,
2.295855,
2.295855
],
[
6.887565,
6.887565,
6.887565
]
] |
[
true,
true,
true
] |
As6N2OS
|
As6N2OS
|
A6B2CD
|
[
"As",
"N",
"O",
"S"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
33,
33,
33,
33,
33,
33,
16,
8,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_7537"
] | 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_4890864351552814102166724
|
4890864351552814102166724979348814659384774647538048849424802101113676259351964160774103090533109066633638543117527971256772268299196107578833801892493476
| 2025-04-17T18:37:27
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 3.995689
| null | null | null | null | null |
CO_6356382582358119780138330
|
6356382582358119780138330839660715435449099012371331652566754895050633475747207333108646442759195833977521110710648343458388114626759647637267807073444305
|
3719702993788699208012380702018576677625653563446489259620336871501688791137238693066931828920628130659666446968861864618396057309156373198919584622347106
|
[
[
0,
5.34612,
5.34612
],
[
5.34612,
0,
5.34612
],
[
5.34612,
5.34612,
0
]
] |
[
[
2.67306,
2.67306,
2.67306
],
[
8.01918,
8.01918,
8.01918
],
[
5.34612,
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5.34612
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[
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5.34612
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[
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5.34612
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[
5.34612,
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5.34612
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[
5.34612,
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8.2222256376
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[
5.34612,
5.34612,
2.4700143623999997
],
[
2.4700143623999997,
5.34612,
5.34612
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
LiSb2Sn6Tl
|
LiSb2Sn6Tl
|
A6B2CD
|
[
"Li",
"Sb",
"Sn",
"Tl"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
51,
51,
81,
50,
50,
50,
50,
50,
50,
3
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_1734"
] | 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_4890156590524236112452245
|
4890156590524236112452245745280615751230441433220272132800381621279818886839086020945484648828886816001647076757057774965257073495011964788572859684189697
| 2025-04-16T17:19:38
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -2.509944
| null | null | null | null | null |
CO_1250309763383026379786635
|
12503097633830263797866354584626670988785075367618586893686228134231817643730434875201691343113917659289952922194108953488224481948260025662204472713244400
|
2620607087794648128528697738876811553249133905345814418569613994791302900443458070089342032052437917483018607844808858362728036017540453400346794575791260
|
[
[
0,
4.796855,
4.796855
],
[
4.796855,
0,
4.796855
],
[
4.796855,
4.796855,
0
]
] |
[
[
2.3984275,
2.3984275,
2.3984275
],
[
7.195282499999999,
7.195282499999999,
7.195282499999999
],
[
7.147793635499999,
4.796855,
4.796855
],
[
4.796855,
2.4459163645,
4.796855
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[
4.796855,
7.147793635499999,
4.796855
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[
4.796855,
4.796855,
7.147793635499999
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[
4.796855,
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2.4459163645
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[
2.4459163645,
4.796855,
4.796855
],
[
0,
0,
0
],
[
4.796855,
4.796855,
4.796855
]
] |
[
true,
true,
true
] |
As6FLiSr2
|
As6FLiSr2
|
A6B2CD
|
[
"As",
"F",
"Li",
"Sr"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
38,
38,
33,
33,
33,
33,
33,
33,
3,
9
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_6304"
] | 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_4890933081645097079406578
|
4890933081645097079406578843033576410835303171784898360231339493566475932852623562395646604562157475588419123119592420079446833156648769282254421441158407
| 2025-04-16T20:12:06
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 28.916574
| null | null | null | null | null |
CO_1053077759269205666557333
|
10530777592692056665573334096719916097562635442534533231445799629656598190512736185606016247728216503398334749483210673737958755757775944783303467907699102
|
2468001577036841008692278415143388078208109729544834649713475742720992950446893001839473585990949225235689747508113079179679655483450800411611812337567182
|
[
[
0,
4.2771,
4.2771
],
[
4.2771,
0,
4.2771
],
[
4.2771,
4.2771,
0
]
] |
[
[
6.3985416,
4.2771,
4.2771
],
[
4.2771,
2.1556584,
4.2771
],
[
4.2771,
6.3985416,
4.2771
],
[
4.2771,
4.2771,
6.3985416
],
[
4.2771,
4.2771,
2.1556584
],
[
2.1556584,
4.2771,
4.2771
],
[
4.2771,
4.2771,
4.2771
],
[
2.13855,
2.13855,
2.13855
],
[
6.415649999999999,
6.415649999999999,
6.415649999999999
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
C6As2SbSn
|
As2C6SbSn
|
A6B2CD
|
[
"As",
"C",
"Sb",
"Sn"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
6,
6,
6,
6,
6,
6,
51,
33,
33,
50
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_7724"
] | 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_4892563077241999569582327
|
4892563077241999569582327304485210287533852779916629952248190214406220277652910556962253058997521469661571292830657244891104788292536770587729319589536606
| 2025-04-16T17:59:53
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 4.299822
| null | null | null | null | null |
CO_1246768862695524327384078
|
12467688626955243273840786099348416955556373570276248374956056746495839999679032975225455918531699495633187439754828595519802642028404417064511647580982994
|
2979932071980165790886956842676004219002822598771259312645921469271755520947220422379564144139693083887488131547392540524482998744396029460217013787828497
|
[
[
0,
4.368335,
4.368335
],
[
4.368335,
0,
4.368335
],
[
4.368335,
4.368335,
0
]
] |
[
[
6.598632117599999,
4.368335,
4.368335
],
[
4.368335,
2.1380378824,
4.368335
],
[
4.368335,
6.598632117599999,
4.368335
],
[
4.368335,
4.368335,
6.598632117599999
],
[
4.368335,
4.368335,
2.1380378824
],
[
2.1380378824,
4.368335,
4.368335
],
[
2.1841675,
2.1841675,
2.1841675
],
[
6.5525025,
6.5525025,
6.5525025
],
[
4.368335,
4.368335,
4.368335
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ge6NOSi2
|
Ge6NOSi2
|
A6B2CD
|
[
"Ge",
"N",
"O",
"Si"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
32,
32,
32,
32,
32,
32,
14,
14,
8,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_276"
] | 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_4893102450267316275712864
|
489310245026731627571286406395188453356744868892016090433296645871104547884543952138943493614746277600017464922657213713754709631180686650526585208093959
| 2025-04-16T16:30:10
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.633837
| null | null | null | null | null |
CO_1060921472937054096319703
|
10609214729370540963197035483643540934845936618437667741573469840404808185515554360679150235314194193630744687564581021970535270995840898566003575443191395
|
11620993119673366232791989793473738899792444423111739219011677477771416909228568717594004194640889133285837363563017356365282247657137104816776238416278678
|
[
[
0,
5.013825,
5.013825
],
[
5.013825,
0,
5.013825
],
[
5.013825,
5.013825,
0
]
] |
[
[
0,
0,
0
],
[
2.5069125,
2.5069125,
2.5069125
],
[
7.520737499999999,
7.520737499999999,
7.520737499999999
],
[
5.013825,
5.013825,
5.013825
],
[
7.625426166,
5.013825,
5.013825
],
[
5.013825,
2.402223834,
5.013825
],
[
5.013825,
7.625426166,
5.013825
],
[
5.013825,
5.013825,
7.625426166
],
[
5.013825,
5.013825,
2.402223834
],
[
2.402223834,
5.013825,
5.013825
]
] |
[
true,
true,
true
] |
Al6GeSi2Sn
|
Al6GeSi2Sn
|
A6B2CD
|
[
"Al",
"Ge",
"Si",
"Sn"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
32,
14,
14,
50,
13,
13,
13,
13,
13,
13
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_8671"
] | 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_4891542545440782873056769
|
4891542545440782873056769404283263885515195503799317985351297186167676242774870622843814431584658437491600636037643475725924745226359850385963610264668011
| 2025-04-16T20:45:40
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 8.961416
| null | null | null | null | null |
CO_1101928808917176308615685
|
11019288089171763086156855478801076067109280226600613491080253453926010882554387020188460398959850865770620076074546350325092531635987182822907903423391419
|
9581570900350208954577357766139361794573529657111608405660337326606454313273180975005268102875781200823547089286566465862060838913361211971622647110998110
|
[
[
0,
4.64184,
4.64184
],
[
4.64184,
0,
4.64184
],
[
4.64184,
4.64184,
0
]
] |
[
[
6.6795149232,
4.64184,
4.64184
],
[
4.64184,
2.6041650767999998,
4.64184
],
[
4.64184,
6.6795149232,
4.64184
],
[
4.64184,
4.64184,
6.6795149232
],
[
4.64184,
4.64184,
2.6041650767999998
],
[
2.6041650767999998,
4.64184,
4.64184
],
[
2.32092,
2.32092,
2.32092
],
[
6.96276,
6.96276,
6.96276
],
[
4.64184,
4.64184,
4.64184
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
HeInLi2P6
|
HeInLi2P6
|
A6B2CD
|
[
"He",
"In",
"Li",
"P"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
15,
15,
15,
15,
15,
15,
3,
3,
2,
49
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_7311"
] | 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_4894393338365229931155398
|
4894393338365229931155398966864310368438386499005058065622935626184975346849930502877586207164317927953415865301918940546014426208803055567030695197669738
| 2025-04-16T17:19:09
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 28.07796
| null | null | null | null | null |
CO_5898737691081303884549744
|
5898737691081303884549744289628137933585087552043194582066952250648466219225618399416733150782322094947262213572842920307053716167263783700052196100454922
|
4021416058313924204088785675406938802899194421949282012108742065638947414679032189319140983479303504569490362756764359745702199916574627801903170064654784
|
[
[
0,
3.743515,
3.743515
],
[
3.743515,
0,
3.743515
],
[
3.743515,
3.743515,
0
]
] |
[
[
3.743515,
3.743515,
3.743515
],
[
1.8717575,
1.8717575,
1.8717575
],
[
5.6152725,
5.6152725,
5.6152725
],
[
0,
0,
0
],
[
5.6360115731,
3.7435150000000004,
3.7435150000000004
],
[
3.743515,
1.8510184269,
3.7435150000000004
],
[
3.7435150000000004,
5.6360115731,
3.743515
],
[
3.743515,
3.743515,
5.6360115731
],
[
3.7435150000000004,
3.7435150000000004,
1.8510184269
],
[
1.8510184269,
3.743515,
3.743515
]
] |
[
true,
true,
true
] |
AsN6OS2
|
AsN6OS2
|
A6B2CD
|
[
"As",
"N",
"O",
"S"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
33,
16,
16,
8,
7,
7,
7,
7,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2378"
] | 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_4895787585133306700481097
|
4895787585133306700481097251689025668987887630201829668961263998256937997481114591472455200810759327895143294654803298203462867140166656432119131220529068
| 2025-04-16T16:59:46
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 10.873396
| null | null | null | null | null |
CO_1256642643647791677149536
|
12566426436477916771495361902511954839688380126548289001418655336193702398670647152985491254608452498292646120167027166359266782290802010234981445510016649
|
1224149200244774565364331474944730666679396468051836006769822765094144921751066054433840329088795275455116639048392634441002219075766126853506451083341920
|
[
[
0,
5.84947,
5.84947
],
[
5.84947,
0,
5.84947
],
[
5.84947,
5.84947,
0
]
] |
[
[
5.84947,
5.84947,
5.84947
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[
2.924735,
2.924735,
2.924735
],
[
8.774205,
8.774205,
8.774205
],
[
8.318063329400001,
5.84947,
5.84947
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[
5.849470000000001,
3.3808766706,
5.84947
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[
5.84947,
8.318063329400001,
5.849470000000001
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[
5.849470000000001,
5.849470000000001,
8.318063329400001
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[
5.84947,
5.84947,
3.3808766706
],
[
3.3808766706,
5.849470000000001,
5.849470000000001
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Al6AsIn2Xe
|
Al6AsIn2Xe
|
A6B2CD
|
[
"Al",
"As",
"In",
"Xe"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
33,
49,
49,
13,
13,
13,
13,
13,
13,
54
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_3919"
] | 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_4869108950988859644394411
|
4869108950988859644394411230925386713920154605794302377199783033024676181115315613401905174971388026620019746306785742114945670267415216831233912989118677
| 2025-04-16T16:49:41
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -12.539317
| null | null | null | null | null |
CO_6978239406567510029466328
|
6978239406567510029466328318895471129711014903128460712823551341178798977500066790632487729161220098107889914672842071592627554658289774441289157344214052
|
8231643506868257969265087041771406646875921326946120175254985140450233635579496901555064517483315534847807832758046553026823722950505737802365417020903813
|
[
[
0,
3.98799,
3.98799
],
[
3.98799,
0,
3.98799
],
[
3.98799,
3.98799,
0
]
] |
[
[
5.9804695638,
3.98799,
3.98799
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[
3.98799,
1.993995,
3.98799
],
[
3.98799,
5.9804695638,
3.98799
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[
3.98799,
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5.9804695638
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[
3.98799,
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1.993995
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[
1.993995,
3.98799,
3.98799
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[
0,
0,
0
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[
1.993995,
1.993995,
1.993995
],
[
5.981985,
5.981985,
5.981985
],
[
3.98799,
3.98799,
3.98799
]
] |
[
true,
true,
true
] |
GaO6SbSn2
|
GaO6SbSn2
|
A6B2CD
|
[
"Ga",
"O",
"Sb",
"Sn"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
8,
8,
8,
8,
8,
8,
51,
50,
50,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_6082"
] | 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_4876608023502773236733005
|
4876608023502773236733005523823473820952111426862584538188387874099026001871455595300829085080456436430470750346424071855111355436680851162795107986340243
| 2025-04-16T20:25:42
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.467216
| null | null | null | null | null |
CO_7557511847913418076106325
|
7557511847913418076106325621164113137481553011458638681439577301047280378277345616017331775682551913328686331227789099329532786678613166593156487189010175
|
3450170117953603024445121241016334745794469670479097717541529560914323052702361141454099440176973524470272017323284146732083864703536438399194585322000780
|
[
[
0,
5.29174,
5.29174
],
[
5.29174,
0,
5.29174
],
[
5.29174,
5.29174,
0
]
] |
[
[
2.64587,
2.64587,
2.64587
],
[
7.937609999999999,
7.937609999999999,
7.937609999999999
],
[
5.29174,
5.29174,
5.29174
],
[
7.9131621612,
5.29174,
5.29174
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[
5.29174,
2.6703178387999995,
5.29174
],
[
5.29174,
7.9131621612,
5.29174
],
[
5.29174,
5.29174,
7.9131621612
],
[
5.29174,
5.29174,
2.6703178387999995
],
[
2.6703178387999995,
5.29174,
5.29174
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
BrPb2SbSe6
|
BrPb2SbSe6
|
A6B2CD
|
[
"Br",
"Pb",
"Sb",
"Se"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
82,
82,
51,
34,
34,
34,
34,
34,
34,
35
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_2787"
] | 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_4882262884234362368777385
|
4882262884234362368777385025660506536520771784972332607880807367178122507621651767815261926061934776473481844968839097094816313592448108574244692874538300
| 2025-04-16T18:09:37
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 19.925608
| null | null | null | null | null |
CO_9658690530637958401123266
|
9658690530637958401123266515057568023183510880668030246925924969322478419270358569698798148149317337673508961374459982642368551496405600638049528659100110
|
10619679891404630992720455095990734446346176238616055469615336687061467585432189457718222777867687943911987121494796724196390590803106434446303737233188846
|
[
[
0,
4.955525,
4.955525
],
[
4.955525,
0,
4.955525
],
[
4.955525,
4.955525,
0
]
] |
[
[
0,
0,
0
],
[
7.626453864499999,
4.955525,
4.955525
],
[
4.955525,
2.2845961354999997,
4.955525
],
[
4.955525,
7.626453864499999,
4.955525
],
[
4.955525,
4.955525,
7.626453864499999
],
[
4.955525,
4.955525,
2.2845961354999997
],
[
2.2845961354999997,
4.955525,
4.955525
],
[
4.955525,
4.955525,
4.955525
],
[
2.4777625,
2.4777625,
2.4777625
],
[
7.4332875,
7.4332875,
7.4332875
]
] |
[
true,
true,
true
] |
As6N2PSn
|
As6N2PSn
|
A6B2CD
|
[
"As",
"N",
"P",
"Sn"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
15,
33,
33,
33,
33,
33,
33,
50,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2516",
"TrainingSet_4311"
] | 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_4882533704491857455873061
|
488253370449185745587306154631638644580172499135575770420491774622653869912660024642564832310526207879062948875730813144747685707928414631066569246769589
| 2025-04-16T17:44:15
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 17.76061
| null | null | null | null | null |
CO_1221830114618765922635375
|
12218301146187659226353750495845368152656053699014179796820385073071104441278380288268801534182121889882165190145504222794335374266424365369655841030703346
|
7292358775035843203032414008398468378393102762300034044802234506016638801135516700927865291384987516248488852083964769474283487107892565847415897851209268
|
[
[
0,
4.61121,
4.61121
],
[
4.61121,
0,
4.61121
],
[
4.61121,
4.61121,
0
]
] |
[
[
6.7464769025999995,
4.61121,
4.61121
],
[
4.61121,
2.4759430973999996,
4.61121
],
[
4.61121,
6.7464769025999995,
4.61121
],
[
4.61121,
4.61121,
6.7464769025999995
],
[
4.61121,
4.61121,
2.4759430973999996
],
[
2.4759430973999996,
4.61121,
4.61121
],
[
0,
0,
0
],
[
4.61121,
4.61121,
4.61121
],
[
2.305605,
2.305605,
2.305605
],
[
6.916815,
6.916815,
6.916815
]
] |
[
true,
true,
true
] |
As6MgN2O
|
As6MgN2O
|
A6B2CD
|
[
"As",
"Mg",
"N",
"O"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
33,
33,
33,
33,
33,
33,
12,
8,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_209"
] | 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_4882674978371101320579717
|
4882674978371101320579717957138801626545531996672987938762225825039839169127880060114640011447223559075753470863790153918219631998031150944827859389060623
| 2025-04-16T21:12:08
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -0.297795
| null | null | null | null | null |
CO_6756048423070961353256314
|
6756048423070961353256314090531895527141431835274222259333601908439744184570328894112669219838849418131761228127714532072959572153144178570501946257051043
|
6608115008681865407897848776623004018939595951950594328202933567131921463374247574371525176569425156381771226977418871925082339732285571634459709740000402
|
[
[
0,
4.549885,
4.549885
],
[
4.549885,
0,
4.549885
],
[
4.549885,
4.549885,
0
]
] |
[
[
4.549885,
4.549885,
4.549885
],
[
2.2749425,
2.2749425,
2.2749425
],
[
6.8248275,
6.8248275,
6.8248275
],
[
0,
0,
0
],
[
6.9732447487,
4.549885,
4.549885
],
[
4.549885,
2.1265252513,
4.549885
],
[
4.549885,
6.9732447487,
4.549885
],
[
4.549885,
4.549885,
6.9732447487
],
[
4.549885,
4.549885,
2.1265252513
],
[
2.1265252513,
4.549885,
4.549885
]
] |
[
true,
true,
true
] |
Al6OPSn2
|
Al6OPSn2
|
A6B2CD
|
[
"Al",
"O",
"P",
"Sn"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
15,
50,
50,
8,
13,
13,
13,
13,
13,
13
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_4312"
] | 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_4882900337527806626455169
|
4882900337527806626455169135540616030647002250944196691903983520654247869092473452141607864334232707644491391209935695078335573350817755986762141590202023
| 2025-04-17T17:35:57
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 23.954476
| null | null | null | null | null |
CO_1320892765752741777908680
|
13208927657527417779086802619568352281384511670287376435147573389780839565584797254468606780209536289708937107353842615658717773547305394296219818075120834
|
13324200991874396568355749044656213305617016723482296477190712791004720725724457236611702717351259721531137516180674243624679371043417931652248574488885665
|
[
[
0,
4.66863,
4.66863
],
[
4.66863,
0,
4.66863
],
[
4.66863,
4.66863,
0
]
] |
[
[
2.334315,
2.334315,
2.334315
],
[
7.002945,
7.002945,
7.002945
],
[
6.9425329278,
4.66863,
4.66863
],
[
4.66863,
2.3947270722,
4.66863
],
[
4.66863,
6.9425329278,
4.66863
],
[
4.66863,
4.66863,
6.9425329278
],
[
4.66863,
4.66863,
2.3947270722
],
[
2.3947270722,
4.66863,
4.66863
],
[
0,
0,
0
],
[
4.66863,
4.66863,
4.66863
]
] |
[
true,
true,
true
] |
InKr2LiN6
|
InKr2LiN6
|
A6B2CD
|
[
"In",
"Kr",
"Li",
"N"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
36,
36,
7,
7,
7,
7,
7,
7,
3,
49
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_303"
] | 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_4875745887358757923486052
|
4875745887358757923486052286935215065859519800604452678450104215286773553775382722299711760150407456602159622952523441111452593178841001554610435917591140
| 2025-04-16T16:26:36
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 24.842454
| null | null | null | null | null |
CO_4589973712796186006019895
|
4589973712796186006019895160618366394495411787609816959697326655841500077510538952049761617968374437072134871936098334817469069333285181732729076913622259
|
9550331806121041220993035190221701511646123685047408646189760679294089099265884125703486547797123501255310205321871134527694300956645804876589403234326946
|
[
[
0,
3.64155,
3.64155
],
[
3.64155,
0,
3.64155
],
[
3.64155,
3.64155,
0
]
] |
[
[
5.539161705,
3.64155,
3.64155
],
[
3.64155,
1.743938295,
3.64155
],
[
3.64155,
5.539161705,
3.64155
],
[
3.64155,
3.64155,
5.539161705
],
[
3.64155,
3.64155,
1.743938295
],
[
1.743938295,
3.64155,
3.64155
],
[
3.64155,
3.64155,
3.64155
],
[
1.820775,
1.820775,
1.820775
],
[
5.462325,
5.462325,
5.462325
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
C6Al2OSi
|
Al2C6OSi
|
A6B2CD
|
[
"Al",
"C",
"O",
"Si"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
6,
6,
6,
6,
6,
6,
14,
13,
13,
8
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_583"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_4874985046179790459183209
|
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| 2025-04-16T21:57:13
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.227559
| null | null | null | null | null |
CO_6447387652011714673220470
|
6447387652011714673220470701818065287928035983980641975486663843580455729267889768183884846635445216654832202277667246014750953914454853795703489815710802
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[
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] |
[
true,
true,
true
] |
BrMg6STe2
|
BrMg6STe2
|
A6B2CD
|
[
"Br",
"Mg",
"S",
"Te"
] |
[
0.1,
0.6,
0.1,
0.2
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[
16,
52,
52,
12,
12,
12,
12,
12,
12,
35
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_5261"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_4878354454779452607449731
|
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| 2025-04-16T18:24:08
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -6.905309
| null | null | null | null | null |
CO_7954246747138948837183865
|
7954246747138948837183865135144313190315969957580367442306784704371275717845372548527430694093605074826156135029019823883792473502333076741845387649051522
|
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[
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0
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[
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[
0,
0,
0
],
[
4.92374,
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4.92374
]
] |
[
true,
true,
true
] |
BiPS6Sr2
|
BiPS6Sr2
|
A6B2CD
|
[
"Bi",
"P",
"S",
"Sr"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
38,
38,
16,
16,
16,
16,
16,
16,
83,
15
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_7100"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_4883159055533982451649897
|
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| 2025-04-16T16:29:31
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 8.427696
| null | null | null | null | null |
CO_6094309718633463721078599
|
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|
4927400763712280832102292233101326397336395437277436517177702112283220633528928337641252663930037012193226678251107075524022198555035074176673456695282544
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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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3.037328893
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[
3.037328893,
5.631775,
5.631775
]
] |
[
true,
true,
true
] |
AsFNe6Sn2
|
AsFNe6Sn2
|
A6B2CD
|
[
"As",
"F",
"Ne",
"Sn"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
33,
9,
50,
50,
10,
10,
10,
10,
10,
10
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_8423"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_4883445443494850988677186
|
488344544349485098867718600996538430751987223183479658818269787258046744760818038039699327336118772864814760203660284139747137787194788931412369073427228
| 2025-04-16T18:47:30
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.116974
| null | null | null | null | null |
CO_1176867131354318344761753
|
11768671313543183447617538266940245770892140043849980986966876901527199167473500857080508445116371582926759136556170919177747871245901638212517680950839734
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13306806992532283987943808782812287656422412539618256751661469235380685438177704589089859341931173589056972713334233872317168973263051059414259750542718644
|
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0,
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[
3.686455,
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0
]
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[
1.8432275,
1.8432275,
1.8432275
],
[
5.5296825,
5.5296825,
5.5296825
]
] |
[
true,
true,
true
] |
Al2GeN6Si
|
Al2GeN6Si
|
A6B2CD
|
[
"Al",
"Ge",
"N",
"Si"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
32,
7,
7,
7,
7,
7,
7,
14,
13,
13
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_444"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_4883350412464075626774567
|
4883350412464075626774567552977604108032274109308446527667311374391747811275718117524451841697931664242326532191018312109211699789656608677775268979057074
| 2025-04-16T20:40:51
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -2.881863
| null | null | null | null | null |
CO_1144673343717734826440476
|
11446733437177348264404769785487063868175445153240406135254495247672367924582222382945689800329021711050542296711225789163013023942379608588947363200624968
|
4764756939011465755563011682202418011704360128674716911450619242943697587769963107393971984763413939458196137427059612132861286719678090641739904604750019
|
[
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[
7.14307,
0,
7.14307
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[
7.14307,
7.14307,
0
]
] |
[
[
7.14307,
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7.14307
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[
0,
0,
0
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[
10.959755162399999,
7.143069999999999,
7.143069999999999
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[
7.143069999999999,
3.3263848375999996,
7.143069999999999
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[
7.143069999999999,
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7.143069999999999
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[
7.143069999999999,
7.143069999999999,
10.959755162399999
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[
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7.143069999999999,
3.3263848375999996
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[
3.3263848375999996,
7.143069999999999,
7.143069999999999
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[
3.571535,
3.571535,
3.571535
],
[
10.714604999999999,
10.714604999999999,
10.714604999999999
]
] |
[
true,
true,
true
] |
IPRb6Xe2
|
IPRb6Xe2
|
A6B2CD
|
[
"I",
"P",
"Rb",
"Xe"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
53,
15,
37,
37,
37,
37,
37,
37,
54,
54
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_7630"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_4881667028408486483195930
|
4881667028408486483195930725494045325460612398821291298316633675546497659937679753809900409719400329875223719304573834173963909503553249609036367383752132
| 2025-04-16T20:36:03
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.126282
| null | null | null | null | null |
CO_4511322990618146906050341
|
4511322990618146906050341056419768394616855094715189993903396435964916350086052985829257313534963317476726115162980975590557041394820103061634442434571780
|
9388007897593855241390171128897177826738912742115907924488776356294197995852666537839947939088893896736150092512010909389881954481050399264722853626450726
|
[
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4.671375
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[
4.671375,
0,
4.671375
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[
4.671375,
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0
]
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[
[
4.671375,
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4.671375
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[
0,
0,
0
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[
2.3356875,
2.3356875,
2.3356875
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[
7.0070625,
7.0070625,
7.0070625
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6.788161867500001,
4.671375,
4.671375
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[
4.671375000000001,
2.5545881325,
4.671375
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[
4.671375,
6.788161867500001,
4.671375000000001
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[
4.671375000000001,
4.671375000000001,
6.788161867500001
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[
4.671375,
4.671375,
2.5545881325
],
[
2.5545881325,
4.671375000000001,
4.671375000000001
]
] |
[
true,
true,
true
] |
Al2Ga6GeO
|
Al2Ga6GeO
|
A6B2CD
|
[
"Al",
"Ga",
"Ge",
"O"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
8,
32,
13,
13,
31,
31,
31,
31,
31,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_6822"
] | 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_4905193785601952445217818
|
4905193785601952445217818888862202229028542999414754140840067727883867467534431520477974225778989787769993346380595153747169613841993844773259416458785547
| 2025-04-16T15:43:48
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 6.616778
| null | null | null | null | null |
CO_1123974860716939415448787
|
11239748607169394154487871740249485959073308921060245286358997666526170895948518446648695651600835125161557210490188800995367194745729434607990201968019923
|
6321521437235551483922767931344591129921311947947694938807145183059683772624345511038172657197055024946111311168555497430618187798751184497110176036589616
|
[
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0,
4.833195,
4.833195
],
[
4.833195,
0,
4.833195
],
[
4.833195,
4.833195,
0
]
] |
[
[
2.4165975,
2.4165975,
2.4165975
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[
7.2497925,
7.2497925,
7.2497925
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[
4.833195,
4.833195,
4.833195
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[
7.2811116036,
4.833195,
4.833195
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[
4.833195,
2.3852783964,
4.833195
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[
4.833195,
7.2811116036,
4.833195
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[
4.833195,
4.833195,
7.2811116036
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[
4.833195,
4.833195,
2.3852783964
],
[
2.3852783964,
4.833195,
4.833195
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Al6AsGaP2
|
Al6AsGaP2
|
A6B2CD
|
[
"Al",
"As",
"Ga",
"P"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
15,
15,
33,
13,
13,
13,
13,
13,
13,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_9979"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_4905299646162687259259898
|
4905299646162687259259898114777420641360511646329931196283571773176305656468856325174715491907103262981585196293708708117163485522143617360423104690786363
| 2025-04-16T18:14:52
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 5.698396
| null | null | null | null | null |
CO_4609301951964690508837926
|
4609301951964690508837926255009683735138828226638638906556584648620760628244875614396908502615231776730340563953266964887747707838095659042523592811162365
|
3326794679877439701774608158152563190524717928055240375929417000703705027820969176095420196144501928122259048490458966092926440474263816594709871732222630
|
[
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],
[
5.444455,
0,
5.444455
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[
5.444455,
5.444455,
0
]
] |
[
[
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5.444455
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[
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5.444455
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[
5.444455,
2.1568752928,
5.444455
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[
5.444455,
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[
5.444455,
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[
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[
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5.444455
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[
0,
0,
0
],
[
2.7222275,
2.7222275,
2.7222275
],
[
8.1666825,
8.1666825,
8.1666825
]
] |
[
true,
true,
true
] |
BeF2Ge6Kr
|
BeF2Ge6Kr
|
A6B2CD
|
[
"Be",
"F",
"Ge",
"Kr"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
36,
32,
32,
32,
32,
32,
32,
4,
9,
9
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_5451"
] | 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_4905414286577002573893241
|
4905414286577002573893241580119831050118219332535451085920233138300841797755808105586910522930205980357303606762430636077153809470944414744288969021024146
| 2025-04-16T18:14:58
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.317312
| null | null | null | null | null |
CO_6836891138142426569737010
|
683689113814242656973701064996681728187401212084272670128415244022154996591340811513278748067871386394982410333581510684584057291440203275759367009934693
|
9123962718340033470897234447770927595977740918860054834802500677100428537172255451085999982727646271663500141317095363574988750213197911975005094725105546
|
[
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4.951635
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[
4.951635,
0,
4.951635
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[
4.951635,
4.951635,
0
]
] |
[
[
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2.4758175
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[
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0
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[
4.951635,
4.951635,
2.4362044199999997
],
[
2.4362044199999997,
4.951635,
4.951635
]
] |
[
true,
true,
true
] |
AsGa6SSb2
|
AsGa6SSb2
|
A6B2CD
|
[
"As",
"Ga",
"S",
"Sb"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
51,
51,
33,
16,
31,
31,
31,
31,
31,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_7746"
] | 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_4905059820083969114021023
|
4905059820083969114021023201777425714739531031629524059419349273718586424204856141789061672645443550580137715372293606554101426023228586601504870409491476
| 2025-04-16T19:06:05
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 16.724808
| null | null | null | null | null |
CO_3803665192532067246654796
|
3803665192532067246654796434417172692507996515728747333329822101590145759648905424399097026705371185713035496497192278131640538998857765588526688630111534
|
38310745359660675457896090653569568509909058355102880199731969876600645313484629643774178750834194978493096765340008965958227092868364380334502311821207
|
[
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0,
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4.85695
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[
4.85695,
0,
4.85695
],
[
4.85695,
4.85695,
0
]
] |
[
[
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4.85695
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[
4.85695,
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[
0,
0,
0
],
[
2.428475,
2.428475,
2.428475
],
[
7.285425,
7.285425,
7.285425
]
] |
[
true,
true,
true
] |
As6N2OSn
|
As6N2OSn
|
A6B2CD
|
[
"As",
"N",
"O",
"Sn"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
33,
33,
33,
33,
33,
33,
50,
8,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_4908"
] | 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_4905629649193374074258612
|
4905629649193374074258612099324369331878100139282929304887372668264480156980504560195030137411055246392296866310655795657363766829294083438236696576518594
| 2025-04-17T18:26:41
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 30.873197
| null | null | null | null | null |
CO_1176636950358178378778624
|
11766369503581783787786246405395487024945094086689847008277381710865411506156870195631828532953946600162039679370609120441080375091061637211842642952947574
|
4573020452036485465333386882283583828343378014205763342546396244450758846306958129864261544250787623975335036785161938727925192283756060833748332890677481
|
[
[
0,
3.731125,
3.731125
],
[
3.731125,
0,
3.731125
],
[
3.731125,
3.731125,
0
]
] |
[
[
5.5630327525,
3.731125,
3.731125
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[
3.731125,
1.8992172475000002,
3.731125
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[
3.731125,
5.5630327525,
3.731125
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[
3.731125,
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5.5630327525
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[
3.731125,
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[
1.8992172475000002,
3.731125,
3.731125
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[
1.8655625,
1.8655625,
1.8655625
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[
5.5966875,
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5.5966875
],
[
0,
0,
0
],
[
3.731125,
3.731125,
3.731125
]
] |
[
true,
true,
true
] |
C6OS2Si
|
C6OS2Si
|
A6B2CD
|
[
"C",
"O",
"S",
"Si"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
6,
6,
6,
6,
6,
6,
16,
16,
14,
8
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_4586"
] | 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_4899883793335815934810112
|
4899883793335815934810112472104631687429475511264056726594490767723519930071415666663082249840056760085703734039069614634521419546573249235142612823338028
| 2025-04-17T18:48:22
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 8.432592
| null | null | null | null | null |
CO_9172510434596795531128194
|
9172510434596795531128194262657465671146561107241269684386079037118201351914791310108019079062852403429982386880050292647209440506021470783446107467039740
|
7096470690311967454084257278729577252298910418544690548841337005071491771549299550824117961817801645067559807556438661279129136186154644290899966406855662
|
[
[
0,
4.60434,
4.60434
],
[
4.60434,
0,
4.60434
],
[
4.60434,
4.60434,
0
]
] |
[
[
4.60434,
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4.60434
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[
0,
0,
0
],
[
2.30217,
2.30217,
2.30217
],
[
6.906509999999999,
6.906509999999999,
6.906509999999999
],
[
7.220894335199999,
4.60434,
4.60434
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[
4.60434,
1.9877856647999999,
4.60434
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[
4.60434,
7.220894335199999,
4.60434
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[
4.60434,
4.60434,
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[
4.60434,
4.60434,
1.9877856647999999
],
[
1.9877856647999999,
4.60434,
4.60434
]
] |
[
true,
true,
true
] |
CB2ILi6
|
B2CILi6
|
A6B2CD
|
[
"B",
"C",
"I",
"Li"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
53,
6,
5,
5,
3,
3,
3,
3,
3,
3
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_5358"
] | 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_4899012498961861992974337
|
489901249896186199297433798803483580110104103901005687127433293701768652377759922042578760835575063357176806222125213747054285121106526080806298959235169
| 2025-04-17T18:16:17
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 5.497166
| null | null | null | null | null |
CO_4332103394353327976748395
|
4332103394353327976748395890074635075463027968141659144185271177269716870678462616745137525266349949452723612667613197344949662254441896668715627127658797
|
4164901162731203507309108219240769517393628755911890564857346104923558477553112530669547919436729775313736336715460779880591805717222679004152662550845314
|
[
[
0,
5.90832,
5.90832
],
[
5.90832,
0,
5.90832
],
[
5.90832,
5.90832,
0
]
] |
[
[
5.90832,
5.90832,
5.90832
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[
8.652970972799999,
5.90832,
5.90832
],
[
5.90832,
3.1636690272,
5.90832
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[
5.90832,
8.652970972799999,
5.90832
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[
5.90832,
5.90832,
8.652970972799999
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[
5.90832,
5.90832,
3.1636690272
],
[
3.1636690272,
5.90832,
5.90832
],
[
0,
0,
0
],
[
2.95416,
2.95416,
2.95416
],
[
8.86248,
8.86248,
8.86248
]
] |
[
true,
true,
true
] |
Ba2BiNe6Sr
|
Ba2BiNe6Sr
|
A6B2CD
|
[
"Ba",
"Bi",
"Ne",
"Sr"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
38,
10,
10,
10,
10,
10,
10,
83,
56,
56
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_9232"
] | 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_4898302382404956890986815
|
4898302382404956890986815349594010496213009938014561486402672432229369324358099579776515893323331937981499416193444771404511982597520877029217394961944795
| 2025-04-16T18:46:38
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.7611
| null | null | null | null | null |
CO_9316612968524012101805858
|
9316612968524012101805858002930785944730597152402704137852949711496682861281291228239407169804156022084220631643502377603547412063599026064476098976070715
|
6873664908018310673855094776896555331960627194495545664496676861330592497409961206643828326883911644487520378305120927306984554440332533313509765370178462
|
[
[
0,
5.296915,
5.296915
],
[
5.296915,
0,
5.296915
],
[
5.296915,
5.296915,
0
]
] |
[
[
7.4304064237,
5.296915,
5.296915
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[
5.296915,
3.1634235763,
5.296915
],
[
5.296915,
7.4304064237,
5.296915
],
[
5.296915,
5.296915,
7.4304064237
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[
5.296915,
5.296915,
3.1634235763
],
[
3.1634235763,
5.296915,
5.296915
],
[
2.6484575,
2.6484575,
2.6484575
],
[
7.9453725,
7.9453725,
7.9453725
],
[
5.296915,
5.296915,
5.296915
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ba2Ge6OXe
|
Ba2Ge6OXe
|
A6B2CD
|
[
"Ba",
"Ge",
"O",
"Xe"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
32,
32,
32,
32,
32,
32,
56,
56,
8,
54
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_4307"
] | 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_4903976541320000784178246
|
490397654132000078417824627711404640713179912214492232256521013678663294871869080333658310117971600020956744581285602063800583528845637657224967336938500
| 2025-04-16T16:08:09
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.038126
| null | null | null | null | null |
CO_5051169572020987084611187
|
5051169572020987084611187225729688672939395819127546305348227549562345255061008775479351333996276497421705688340810295461132780678384309917237668406969963
|
4096502366993559359718776390646559219126701882776912951524195068321838976928478278956144013907329023064976414264077739236243480789038105054986497790034803
|
[
[
0,
5.77932,
5.77932
],
[
5.77932,
0,
5.77932
],
[
5.77932,
5.77932,
0
]
] |
[
[
5.77932,
5.77932,
5.77932
],
[
0,
0,
0
],
[
2.88966,
2.88966,
2.88966
],
[
8.668980000000001,
8.668980000000001,
8.668980000000001
],
[
8.767575199200001,
5.77932,
5.77932
],
[
5.77932,
2.7910648008,
5.77932
],
[
5.77932,
8.767575199200001,
5.77932
],
[
5.77932,
5.77932,
8.767575199200001
],
[
5.77932,
5.77932,
2.7910648008
],
[
2.7910648008,
5.77932,
5.77932
]
] |
[
true,
true,
true
] |
BaBrHe6Rb2
|
BaBrHe6Rb2
|
A6B2CD
|
[
"Ba",
"Br",
"He",
"Rb"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
35,
56,
37,
37,
2,
2,
2,
2,
2,
2
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_8830"
] | 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_4911668918489200379989058
|
4911668918489200379989058032875262799816221764236012920566041218477689897441970504818922216877157111698627865658746331060884827983881220867739908558126825
| 2025-04-16T16:46:57
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 17.559722
| null | null | null | null | null |
CO_1137774660547737355473985
|
11377746605477373554739859671627906619607244350557294086035862121879257286391220988866970590280645569980404131315436399837657066482253352830314086357568179
|
5458098299831345858396263795528488988868665464531564312030108930748627710745810101281215194598533382648423577585627802111064342024697357371766326759137838
|
[
[
0,
4.08087,
4.08087
],
[
4.08087,
0,
4.08087
],
[
4.08087,
4.08087,
0
]
] |
[
[
6.0586228368,
4.08087,
4.08087
],
[
4.08087,
2.1031171632000003,
4.08087
],
[
4.08087,
6.0586228368,
4.08087
],
[
4.08087,
4.08087,
6.0586228368
],
[
4.08087,
4.08087,
2.1031171632000003
],
[
2.1031171632000003,
4.08087,
4.08087
],
[
4.08087,
4.08087,
4.08087
],
[
2.040435,
2.040435,
2.040435
],
[
6.1213049999999996,
6.1213049999999996,
6.1213049999999996
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
CNO2S6
|
CNO2S6
|
A6B2CD
|
[
"C",
"N",
"O",
"S"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
16,
16,
16,
16,
16,
16,
6,
8,
8,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_4170"
] | 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_4911862942366581005318964
|
4911862942366581005318964152293845642958219403624905489465124744809651232807573706924551602457211957963303441887547066905906459489621588355686689378759305
| 2025-04-17T17:45:49
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 17.119978
| null | null | null | null | null |
CO_2963251082716715042102242
|
2963251082716715042102242344041135477913627108489936712299094733767186759126346686438623586902963627266642937255018816431269211901961863279957573759628478
|
832729283860465113450896408029822874576464435384661851723140290263128546645778836288538277474186774836157991738166799635893928508891823594689560855968893
|
[
[
0,
4.216105,
4.216105
],
[
4.216105,
0,
4.216105
],
[
4.216105,
4.216105,
0
]
] |
[
[
4.216105,
4.216105,
4.216105
],
[
6.4925487337,
4.216105,
4.216105
],
[
4.216105,
1.9396612663,
4.216105
],
[
4.216105,
6.4925487337,
4.216105
],
[
4.216105,
4.216105,
6.4925487337
],
[
4.216105,
4.216105,
1.9396612663
],
[
1.9396612663,
4.216105,
4.216105
],
[
0,
0,
0
],
[
2.1080525,
2.1080525,
2.1080525
],
[
6.3241575,
6.3241575,
6.3241575
]
] |
[
true,
true,
true
] |
CN2PSi6
|
CN2PSi6
|
A6B2CD
|
[
"C",
"N",
"P",
"Si"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
15,
14,
14,
14,
14,
14,
14,
6,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_3055"
] | 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_4910108343692735821706779
|
4910108343692735821706779772615099270203510009732647732567225272728181239390513134449254346062116177548566466879205172084561404347922695760310756663927188
| 2025-04-16T15:44:29
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 5.333186
| null | null | null | null | null |
CO_1068487445523061798523894
|
10684874455230617985238947281840162672649142165583128664903500235563574913775127127604852751944891969763962707928016368957899294788242445865959533740700328
|
1438437832553290988426840244309299551190865589037551305382159808918278400406171440660811629404345950223375918476107526470481433711168495862230619892975569
|
[
[
0,
5.847945,
5.847945
],
[
5.847945,
0,
5.847945
],
[
5.847945,
5.847945,
0
]
] |
[
[
8.883028455,
5.847945,
5.847945
],
[
5.847945,
2.812861545,
5.847945
],
[
5.847945,
8.883028455,
5.847945
],
[
5.847945,
5.847945,
8.883028455
],
[
5.847945,
5.847945,
2.812861545
],
[
2.812861545,
5.847945,
5.847945
],
[
5.847945,
5.847945,
5.847945
],
[
0,
0,
0
],
[
2.9239725,
2.9239725,
2.9239725
],
[
8.7719175,
8.7719175,
8.7719175
]
] |
[
true,
true,
true
] |
FKr6LiP2
|
FKr6LiP2
|
A6B2CD
|
[
"F",
"Kr",
"Li",
"P"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
36,
36,
36,
36,
36,
36,
9,
3,
15,
15
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_7576"
] | 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_4910068157380971813837970
|
4910068157380971813837970829541574947427190540505638085006394025091506718995964410306330274821105058324480719369918947618669102365286479342572805371163346
| 2025-04-16T20:11:56
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 19.404016
| null | null | null | null | null |
CO_1322037813271030335749429
|
1322037813271030335749429897539478810997667411089497244127609944237674315549657370359144338553225319964838073495883681764143874646368300924294179687996692
|
8622400266904387854159619972363329320660948096458088487720441866165754441600885597680771996897851130443478844226363416579656413748979242041707361818748957
|
[
[
0,
3.52164,
3.52164
],
[
3.52164,
0,
3.52164
],
[
3.52164,
3.52164,
0
]
] |
[
[
3.52164,
3.52164,
3.52164
],
[
1.76082,
1.76082,
1.76082
],
[
5.28246,
5.28246,
5.28246
],
[
5.206392576,
3.52164,
3.52164
],
[
3.5216399999999997,
1.836887424,
3.52164
],
[
3.52164,
5.206392576,
3.5216399999999997
],
[
3.5216399999999997,
3.5216399999999997,
5.206392576
],
[
3.52164,
3.52164,
1.836887424
],
[
1.836887424,
3.5216399999999997,
3.5216399999999997
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
C2NO6S
|
C2NO6S
|
A6B2CD
|
[
"C",
"N",
"O",
"S"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
16,
6,
6,
8,
8,
8,
8,
8,
8,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_6928"
] | 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_4910757632981088817209050
|
4910757632981088817209050753097429223971475028495977576309417738053810817023948220420881471980111127799947033839223496713264284686032894892668803999538235
| 2025-04-16T16:03:20
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 4.548928
| null | null | null | null | null |
CO_4889512063772450509551068
|
4889512063772450509551068124461365317565730358932776403307232812164200928996135178916406257353294963630868364944580348360055801506839412703498453024639873
|
11706556929344968211583709120879704789055723213237328966669926693343739291881271391711718532000168409350237898891642052937201059342690230498514153616122620
|
[
[
0,
4.435125,
4.435125
],
[
4.435125,
0,
4.435125
],
[
4.435125,
4.435125,
0
]
] |
[
[
0,
0,
0
],
[
6.666436387500001,
4.435125,
4.435125
],
[
4.435125,
2.2038136125000003,
4.435125
],
[
4.435125,
6.666436387500001,
4.435125
],
[
4.435125,
4.435125,
6.666436387500001
],
[
4.435125,
4.435125,
2.2038136125000003
],
[
2.2038136125000003,
4.435125,
4.435125
],
[
4.435125,
4.435125,
4.435125
],
[
2.2175625,
2.2175625,
2.2175625
],
[
6.652687500000001,
6.652687500000001,
6.652687500000001
]
] |
[
true,
true,
true
] |
Ga2OPS6
|
Ga2OPS6
|
A6B2CD
|
[
"Ga",
"O",
"P",
"S"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
15,
16,
16,
16,
16,
16,
16,
8,
31,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2768"
] | 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"}
|
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