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string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4327207103131866689118383
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| 2025-04-16T20:48:50
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DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 6.236457
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CO_1275287098281124273611424
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A6B2CD
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data/MD/7416/MD_3729522099721817188397416.json
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| 2025-04-16T17:17:12
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DS_0ady7a8a8n6p_0
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|
VASP 5.2.2
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DFT-PBE
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[] |
[] | null | null | null | 11.360749
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CO_2298315084974359906958327
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GeP6SSi2
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GeP6SSi2
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A6B2CD
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[
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1
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[
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data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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| 2025-04-16T21:37:17
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DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 22.450369
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CO_5890557086040459797215348
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[
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HCaN6Se2
|
CaHN6Se2
|
A6B2CD
|
[
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[
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0.2
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[
1,
20,
34,
34,
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7,
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7,
7
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[
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1
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[
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data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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PO_4326991909256570410166478
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| 2025-04-16T16:05:18
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -7.469159
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CO_5108240863725068304664370
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[
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true
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Ar2CsF6Xe
|
Ar2CsF6Xe
|
A6B2CD
|
[
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[
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0.1
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[
55,
9,
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9,
9,
18,
18,
54
] | 10
| 4
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[
1,
1,
1
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[
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data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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PO_4326348379043938451422721
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| 2025-04-16T18:38:16
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 3.730911
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CO_7198576114123478629511438
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[
true,
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true
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INe6TeXe2
|
INe6TeXe2
|
A6B2CD
|
[
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"Te",
"Xe"
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[
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0.1,
0.2
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[
53,
52,
10,
10,
10,
10,
10,
10,
54,
54
] | 10
| 4
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_4326872740910716367330093
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| 2025-04-16T16:08:10
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.328238
| null | null | null | null | null |
CO_3912266187285393269909209
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[
true,
true,
true
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CBe2Br6P
|
Be2Br6CP
|
A6B2CD
|
[
"Be",
"Br",
"C",
"P"
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[
0.2,
0.6,
0.1,
0.1
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[
15,
6,
35,
35,
35,
35,
35,
35,
4,
4
] | 10
| 4
| 3
|
[
1,
1,
1
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[
"TrainingSet_7175"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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PO_4329027621131860823652559
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| 2025-04-16T19:56:37
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 6.995746
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CO_7908074270751732294486444
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7908074270751732294486444429287417340868512502759537582698392219879339551836513537518230636717112243050717150801843306049523078991927562997346299690992538
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2.8090875
],
[
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8.4272625,
8.4272625
]
] |
[
true,
true,
true
] |
H6ArBiXe2
|
ArBiH6Xe2
|
A6B2CD
|
[
"Ar",
"Bi",
"H",
"Xe"
] |
[
0.1,
0.1,
0.6,
0.2
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[
1,
1,
1,
1,
1,
1,
18,
83,
54,
54
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_4844"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_4336561520117565387406562
|
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| 2025-04-16T16:56:16
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -0.783886
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CO_1021683888266765056963675
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|
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[
5.61197,
0,
5.61197
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[
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0
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[
[
0,
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8.417955000000001
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[
5.61197,
5.61197,
5.61197
]
] |
[
true,
true,
true
] |
AsK2SeTe6
|
AsK2SeTe6
|
A6B2CD
|
[
"As",
"K",
"Se",
"Te"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
33,
52,
52,
52,
52,
52,
52,
19,
19,
34
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_763"
] | 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_4336543232295076579227116
|
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| 2025-04-16T17:39:46
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.617596
| null | null | null | null | null |
CO_5965888834291645560778358
|
5965888834291645560778358493358718880249607029883478877450407819758196311167331676837767098048180963451209455921255616878607375183565885011276475423261588
|
11674996566324646505267101636976880180823557172045575453805639935968266819357966033597832654543858288840498150743855334193092675435449057067443083015922781
|
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[
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0,
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[
5.435705,
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0
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[
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[
2.7178525,
2.7178525,
2.7178525
],
[
8.1535575,
8.1535575,
8.1535575
]
] |
[
true,
true,
true
] |
CaOSi6Xe2
|
CaOSi6Xe2
|
A6B2CD
|
[
"Ca",
"O",
"Si",
"Xe"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
20,
14,
14,
14,
14,
14,
14,
8,
54,
54
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_8910"
] | 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_4336114630710391984453200
|
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| 2025-04-16T21:43:16
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 12.051724
| null | null | null | null | null |
CO_8881241542514875363796590
|
8881241542514875363796590396513770861059480626983883751130391536008179826360417511741135302229855686691019253630038120955160010156184192100530187937094669
|
2481362534633928612363079485553098292976804411387517020344479935334266055150339736918276244299874651739311738103654499019383418752482432350168667257267216
|
[
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[
5.716495,
0,
5.716495
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[
5.716495,
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0
]
] |
[
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[
8.5747425,
8.5747425,
8.5747425
],
[
5.716495,
5.716495,
5.716495
]
] |
[
true,
true,
true
] |
As6Br2MgXe
|
As6Br2MgXe
|
A6B2CD
|
[
"As",
"Br",
"Mg",
"Xe"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
33,
33,
33,
33,
33,
33,
12,
35,
35,
54
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_4071"
] | 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_4336434974861222166108121
|
4336434974861222166108121417411520264423740024559234363718911003915313970933252738512871404553719408575387984621566000496774988978796062894905268249091662
| 2025-04-16T17:44:15
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.650054
| null | null | null | null | null |
CO_1336420224669845450760686
|
13364202246698454507606861042661724225341745302534501146964195319168552363213061543512049982321469661841772954579562082833922244716841465950329585808787026
|
182854273804230894573913741769495983811776876943041517196444564073940892550502389896534311186518989541468890243786781317243705799226198026197230948047613
|
[
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0,
5.248235,
5.248235
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[
5.248235,
0,
5.248235
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[
5.248235,
5.248235,
0
]
] |
[
[
7.8577624067,
5.248235,
5.248235
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[
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2.6387075933,
5.248235
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[
5.248235,
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5.248235
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5.248235
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[
0,
0,
0
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[
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5.248235
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[
2.6241175,
2.6241175,
2.6241175
],
[
7.8723525,
7.8723525,
7.8723525
]
] |
[
true,
true,
true
] |
GaGeP2Sb6
|
GaGeP2Sb6
|
A6B2CD
|
[
"Ga",
"Ge",
"P",
"Sb"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
51,
51,
51,
51,
51,
51,
32,
31,
15,
15
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_9243"
] | 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_4335970559998365583140429
|
4335970559998365583140429775611423874550752676772778637033447681917259301236072394514302221556163068813582200886103727303242926567913458964840418400856867
| 2025-04-16T22:03:29
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 16.074726
| null | null | null | null | null |
CO_6750116108935576833572117
|
6750116108935576833572117925360660527208501933669171030118068693524065786224203864516444063994410318854470077877502827976227253923610440331068437694803701
|
1248947173683033930532847150917525170108545159479708701226244082729229545269789591893447674851056478384249961733021776826812682114093832786911054690287466
|
[
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0,
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5.086005
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[
5.086005,
0,
5.086005
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[
5.086005,
5.086005,
0
]
] |
[
[
0,
0,
0
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[
7.5940157856,
5.086005,
5.086005
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[
5.086005,
2.5779942144,
5.086005
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5.086005,
7.5940157856,
5.086005
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[
5.086005,
5.086005,
7.5940157856
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[
5.086005,
5.086005,
2.5779942144
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[
2.5779942144,
5.086005,
5.086005
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[
2.5430025,
2.5430025,
2.5430025
],
[
7.6290075,
7.6290075,
7.6290075
],
[
5.086005,
5.086005,
5.086005
]
] |
[
true,
true,
true
] |
As2IP6Te
|
As2IP6Te
|
A6B2CD
|
[
"As",
"I",
"P",
"Te"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
53,
15,
15,
15,
15,
15,
15,
33,
33,
52
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_8958"
] | 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_4332646754951525643115944
|
4332646754951525643115944602420670486010722770681488319375375117893478157745828184719957378288007595581298166483754528667363167978151309336208708673930918
| 2025-04-16T17:43:54
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -2.444104
| null | null | null | null | null |
CO_7291763985432127950454971
|
7291763985432127950454971901585465583131676147460413780130317548030288833393905482598834195201498603755180538537763818575590803597532810887970701057642129
|
10313955560536389494955556165717193623752167421296527333318241254375581678578251379932800541959812768593600582842305451521239024932722405757840348527225901
|
[
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0,
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5.015435
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[
5.015435,
0,
5.015435
],
[
5.015435,
5.015435,
0
]
] |
[
[
0,
0,
0
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[
7.3348730701000004,
5.015435,
5.015435
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[
5.015435,
2.6959969299,
5.015435
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[
5.015435,
7.3348730701000004,
5.015435
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[
5.015435,
5.015435,
7.3348730701000004
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[
5.015435,
5.015435,
2.6959969299
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[
2.6959969299,
5.015435,
5.015435
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[
5.015435,
5.015435,
5.015435
],
[
2.5077175,
2.5077175,
2.5077175
],
[
7.5231525,
7.5231525,
7.5231525
]
] |
[
true,
true,
true
] |
Ca6KrOP2
|
Ca6KrOP2
|
A6B2CD
|
[
"Ca",
"Kr",
"O",
"P"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
36,
20,
20,
20,
20,
20,
20,
8,
15,
15
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_1115"
] | 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_4374453527869780657030780
|
4374453527869780657030780399308187483505325219439305969989770759392626101908666961008495175954417209553803034961994021887199510233141457545438405230208664
| 2025-04-16T21:43:16
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 19.384812
| null | null | null | null | null |
CO_1521062418442906476040732
|
1521062418442906476040732523969296874870683516667960166303836822820832592306984657482543815637817704320639898027746592972317431102120471577716339903256585
|
12757332946364396042188928869174023876703889814346229903741991045749561552295262963260974377561396747879349614279557471637750501175150242505079953999094487
|
[
[
0,
3.776915,
3.776915
],
[
3.776915,
0,
3.776915
],
[
3.776915,
3.776915,
0
]
] |
[
[
3.776915,
3.776915,
3.776915
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[
1.8884575,
1.8884575,
1.8884575
],
[
5.6653725,
5.6653725,
5.6653725
],
[
0,
0,
0
],
[
5.3872404794,
3.7769150000000002,
3.7769150000000002
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[
3.776915,
2.1665895206,
3.7769150000000002
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[
3.7769150000000002,
5.3872404794,
3.776915
],
[
3.776915,
3.776915,
5.3872404794
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[
3.7769150000000002,
3.7769150000000002,
2.1665895206
],
[
2.1665895206,
3.776915,
3.776915
]
] |
[
true,
true,
true
] |
CGe2N6Sn
|
CGe2N6Sn
|
A6B2CD
|
[
"C",
"Ge",
"N",
"Sn"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
6,
32,
32,
50,
7,
7,
7,
7,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2165"
] | 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_4367561528010921890314267
|
4367561528010921890314267830461349304252383364309377693888339932177246632587541834984378620503565677377933636519847468415615854991288039798499620912404595
| 2025-04-16T17:55:53
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 23.537676
| null | null | null | null | null |
CO_1384986230898707134587826
|
138498623089870713458782648802294213274300872754277478892228381466941809245302192285377117184583728657171588579999793309765726386490291519258553380811339
|
10800292616621182664620174479730256127841695251933315922176347637819148135694181329730054318005292979680256900647664853018890501416926449898444981307996693
|
[
[
0,
3.9274,
3.9274
],
[
3.9274,
0,
3.9274
],
[
3.9274,
3.9274,
0
]
] |
[
[
1.9637,
1.9637,
1.9637
],
[
5.8911,
5.8911,
5.8911
],
[
5.561198399999999,
3.9273999999999996,
3.9273999999999996
],
[
3.9273999999999996,
2.2936015999999997,
3.9273999999999996
],
[
3.9273999999999996,
5.561198399999999,
3.9273999999999996
],
[
3.9273999999999996,
3.9273999999999996,
5.561198399999999
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[
3.9273999999999996,
3.9273999999999996,
2.2936015999999997
],
[
2.2936015999999997,
3.9273999999999996,
3.9273999999999996
],
[
0,
0,
0
],
[
3.9274,
3.9274,
3.9274
]
] |
[
true,
true,
true
] |
C6Ca2NSe
|
C6Ca2NSe
|
A6B2CD
|
[
"C",
"Ca",
"N",
"Se"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
20,
20,
6,
6,
6,
6,
6,
6,
34,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_22"
] | 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_4367709291507725800902187
|
436770929150772580090218791795215038900103225937443897743769280723755226625175045791072110410809331031675364045022869468912855716951552474076510287729161
| 2025-04-16T16:33:13
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 10.243625
| null | null | null | null | null |
CO_6007225264047397404146021
|
6007225264047397404146021279687447650255440344365182501868335138562069893692446076970967336504945082634360535646530757608011953831515319842812157714617281
|
5741024927459720946135521161215424493789410665427928429915769373538795293308856116750636782138667467031106669100961425340228857223836965553942680263807205
|
[
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0,
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4.690815
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[
4.690815,
0,
4.690815
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[
4.690815,
4.690815,
0
]
] |
[
[
0,
0,
0
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[
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4.690815
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[
7.2814583082,
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[
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[
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[
2.3454075,
2.3454075,
2.3454075
],
[
7.036222499999999,
7.036222499999999,
7.036222499999999
]
] |
[
true,
true,
true
] |
CAsGe6O2
|
AsCGe6O2
|
A6B2CD
|
[
"As",
"C",
"Ge",
"O"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
6,
33,
32,
32,
32,
32,
32,
32,
8,
8
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2958"
] | 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_4367194996816984535424332
|
436719499681698453542433284266264969272611663998062865628451770951316479534046387768339255971324209795753320208068970828201006763850664983449539333303526
| 2025-04-16T20:26:29
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 8.437573
| null | null | null | null | null |
CO_1191302570752305974962707
|
1191302570752305974962707542010031721545858736510508234906677169351847037906634538447785473057813141793855284436817490682687344793265690878230521943050138
|
8519151665516504681109892452948038433292005399452103377751809158822142500209623837349868549094205937640224941852751259592209593789999613079443427317770211
|
[
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0,
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4.43506
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[
4.43506,
0,
4.43506
],
[
4.43506,
4.43506,
0
]
] |
[
[
2.21753,
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2.21753
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[
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6.65259
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[
0,
0,
0
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[
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[
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4.43506
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4.43506
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[
4.43506,
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[
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[
1.9832701308,
4.43506,
4.43506
],
[
4.43506,
4.43506,
4.43506
]
] |
[
true,
true,
true
] |
AlAs2NSi6
|
AlAs2NSi6
|
A6B2CD
|
[
"Al",
"As",
"N",
"Si"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
33,
33,
7,
14,
14,
14,
14,
14,
14,
13
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2611"
] | 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_4361293761757411212794257
|
4361293761757411212794257811640631639338138962573735115015404814806361779254761506283029093267746626357202382917237782955284786665352818961492217316630069
| 2025-04-16T16:26:45
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 6.835956
| null | null | null | null | null |
CO_3498364175289309783379752
|
3498364175289309783379752488018670416591186823911268593508375665097895601145231966522990902626144028857750426565931485487037853136701288809607116641405970
|
332682448739263984341798169187882829142206584049441528642924010347503234658215834795911726295353095422053025505897180209759968791118056455481852445333576
|
[
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0,
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4.97888
],
[
4.97888,
0,
4.97888
],
[
4.97888,
4.97888,
0
]
] |
[
[
4.97888,
4.97888,
4.97888
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[
7.4652330944,
4.97888,
4.97888
],
[
4.97888,
2.4925269055999997,
4.97888
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[
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[
4.97888,
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[
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2.4925269055999997
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[
2.4925269055999997,
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4.97888
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[
2.48944,
2.48944,
2.48944
],
[
7.46832,
7.46832,
7.46832
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
S6SbSi2Sn
|
S6SbSi2Sn
|
A6B2CD
|
[
"S",
"Sb",
"Si",
"Sn"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
51,
16,
16,
16,
16,
16,
16,
14,
14,
50
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_4343"
] | 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_4364120980325727272686387
|
4364120980325727272686387375504836917430865958979351101648829868939698637193377665256927010459455236293401982455059600469125837102657396349003604879948827
| 2025-04-16T18:55:36
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 4.173051
| null | null | null | null | null |
CO_3705403574002325198521539
|
3705403574002325198521539694641569066650551704667224110109228426260595604732600564770917825603739492537331731897613971598152093846288998802629316616077319
|
561901996675579836723613985266212863097951714848464703324073904985033420382574652996580180287403721910395071633450888501617975192902015293380306640779676
|
[
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0,
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4.549465
],
[
4.549465,
0,
4.549465
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[
4.549465,
4.549465,
0
]
] |
[
[
4.549465,
4.549465,
4.549465
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[
6.7757002030999995,
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4.549465
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[
4.549465,
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4.549465
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[
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6.7757002030999995,
4.549465
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[
4.549465,
4.549465,
6.7757002030999995
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[
4.549465,
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2.3232297968999998
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[
2.3232297968999998,
4.549465,
4.549465
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[
2.2747325,
2.2747325,
2.2747325
],
[
6.8241974999999995,
6.8241974999999995,
6.8241974999999995
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
AlPS6Si2
|
AlPS6Si2
|
A6B2CD
|
[
"Al",
"P",
"S",
"Si"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
15,
16,
16,
16,
16,
16,
16,
14,
14,
13
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2889"
] | 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_4364183931869252154708213
|
4364183931869252154708213794077496278233365498115721193723201501463178959311500950628151556639925972760585433190179697925330651373031217198067870544850500
| 2025-04-16T16:45:12
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 3.283925
| null | null | null | null | null |
CO_1070020701959743492897957
|
10700207019597434928979572495644622181102828157267420118340349867143280237934911148161989512117908020929580215392130078559675655534878336964713914330342368
|
6025724308889536050688977714237763584014475135126058607214444521861800164958666532524573877942082994246866273106134490061538749183179932108779308815956782
|
[
[
0,
6.002,
6.002
],
[
6.002,
0,
6.002
],
[
6.002,
6.002,
0
]
] |
[
[
6.002,
6.002,
6.002
],
[
9.10455384,
6.002,
6.002
],
[
6.002,
2.89944616,
6.002
],
[
6.002,
9.10455384,
6.002
],
[
6.002,
6.002,
9.10455384
],
[
6.002,
6.002,
2.89944616
],
[
2.89944616,
6.002,
6.002
],
[
0,
0,
0
],
[
3.001,
3.001,
3.001
],
[
9.003,
9.003,
9.003
]
] |
[
true,
true,
true
] |
K6NaNeO2
|
K6NaNeO2
|
A6B2CD
|
[
"K",
"Na",
"Ne",
"O"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
11,
19,
19,
19,
19,
19,
19,
10,
8,
8
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_4484"
] | 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_4375090578553237640315423
|
4375090578553237640315423469371032673934617616377526259834319406238249713890699460375169904755989486170156950413369046796340962501770322658436448037360453
| 2025-04-16T15:45:03
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.417445
| null | null | null | null | null |
CO_3977970360804243738727287
|
3977970360804243738727287236850972143418688045338718264664109604294857955300178509343932446666629962765450683587304621389370788006082181692559234834906661
|
12564332943314257278109744672045943161517538286848729373055997702986013675204639026002835885040140420296875269858745489125078753990888314244909773220543483
|
[
[
0,
7.182185,
7.182185
],
[
7.182185,
0,
7.182185
],
[
7.182185,
7.182185,
0
]
] |
[
[
10.772271994099999,
7.182185,
7.182185
],
[
7.182185,
3.5910925,
7.182185
],
[
7.182185,
10.772271994099999,
7.182185
],
[
7.182185,
7.182185,
10.772271994099999
],
[
7.182185,
7.182185,
3.5910925
],
[
3.5910925,
7.182185,
7.182185
],
[
7.182185,
7.182185,
7.182185
],
[
3.5910925,
3.5910925,
3.5910925
],
[
10.773277499999999,
10.773277499999999,
10.773277499999999
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Cs6GaSbSn2
|
Cs6GaSbSn2
|
A6B2CD
|
[
"Cs",
"Ga",
"Sb",
"Sn"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
55,
55,
55,
55,
55,
55,
51,
50,
50,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_1055"
] | 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_4375832085585561291645831
|
4375832085585561291645831296631868021831310234807035017470756752876533787799947476622545416009379744774668357836778468478889492299434689298497282878191118
| 2025-04-16T18:28:12
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 4.258671
| null | null | null | null | null |
CO_7906224352764932879558124
|
7906224352764932879558124389415171925378381849499266202955045985969340769795495923927255085258422756099862478811204047477648433136148326793691381917374863
|
3066420960544237196954571223943644745289110172045420061953753356075834947423510481081108753660200953320922387165739696035470590354863638440908917030638602
|
[
[
0,
4.14207,
4.14207
],
[
4.14207,
0,
4.14207
],
[
4.14207,
4.14207,
0
]
] |
[
[
2.071035,
2.071035,
2.071035
],
[
6.2131050000000005,
6.2131050000000005,
6.2131050000000005
],
[
6.273082173600001,
4.14207,
4.14207
],
[
4.14207,
2.0110578264,
4.14207
],
[
4.14207,
6.273082173600001,
4.14207
],
[
4.14207,
4.14207,
6.273082173600001
],
[
4.14207,
4.14207,
2.0110578264
],
[
2.0110578264,
4.14207,
4.14207
],
[
4.14207,
4.14207,
4.14207
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ge2NOSi6
|
Ge2NOSi6
|
A6B2CD
|
[
"Ge",
"N",
"O",
"Si"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
32,
32,
14,
14,
14,
14,
14,
14,
8,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_5795"
] | 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_4375792138694857503150891
|
4375792138694857503150891397464912367966088250160820179095296360162493274611045680522879540507488666430503809440919169313055220016343802637328868965499652
| 2025-04-16T17:11:09
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 6.547297
| null | null | null | null | null |
CO_1765916297652119370264513
|
1765916297652119370264513913350373494487895254090415103524255739586115362844659041391356541595654980743638677726293427228188825049743000169773958245944120
|
8332836156003847041467540308988570154193453713053818034103887053892085329191651469444321476940576037556702253470793755010838298926169492548404684228434625
|
[
[
0,
4.82855,
4.82855
],
[
4.82855,
0,
4.82855
],
[
4.82855,
4.82855,
0
]
] |
[
[
4.82855,
4.82855,
4.82855
],
[
2.414275,
2.414275,
2.414275
],
[
7.242825,
7.242825,
7.242825
],
[
0,
0,
0
],
[
7.291786497,
4.82855,
4.82855
],
[
4.82855,
2.365313503,
4.82855
],
[
4.82855,
7.291786497,
4.82855
],
[
4.82855,
4.82855,
7.291786497
],
[
4.82855,
4.82855,
2.365313503
],
[
2.365313503,
4.82855,
4.82855
]
] |
[
true,
true,
true
] |
Ga6GeSSi2
|
Ga6GeSSi2
|
A6B2CD
|
[
"Ga",
"Ge",
"S",
"Si"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
32,
14,
14,
16,
31,
31,
31,
31,
31,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_6126"
] | 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_4375450911559193000670719
|
437545091155919300067071908576828981681310297267247435265406471648565291051628015679921797888255285168626835851344108300720582398314584422456261412725238
| 2025-04-16T17:42:15
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 17.415307
| null | null | null | null | null |
CO_6695498476822571412200003
|
6695498476822571412200003389887421549208909264817941583215175522215271981381850835829572123709867621351862870298426655313098054329594151469368467650001483
|
10465789204152603452410154708082648405994403334702664903083247509402686580743818424580776331911559287069368591768879929673911944924124653666313063576653004
|
[
[
0,
5.19681,
5.19681
],
[
5.19681,
0,
5.19681
],
[
5.19681,
5.19681,
0
]
] |
[
[
5.19681,
5.19681,
5.19681
],
[
0,
0,
0
],
[
2.598405,
2.598405,
2.598405
],
[
7.795215000000001,
7.795215000000001,
7.795215000000001
],
[
7.932098975400001,
5.19681,
5.19681
],
[
5.19681,
2.4615210246,
5.19681
],
[
5.19681,
7.932098975400001,
5.19681
],
[
5.19681,
5.19681,
7.932098975400001
],
[
5.19681,
5.19681,
2.4615210246
],
[
2.4615210246,
5.19681,
5.19681
]
] |
[
true,
true,
true
] |
C2Ga6SSb
|
C2Ga6SSb
|
A6B2CD
|
[
"C",
"Ga",
"S",
"Sb"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
51,
16,
6,
6,
31,
31,
31,
31,
31,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_9581"
] | 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_4375632019284037545251209
|
4375632019284037545251209306779774514101709253258601260191978772978148212495545859685666974252330003986037749145978231034429622847301646764748270473247446
| 2025-04-16T16:45:28
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 14.674212
| null | null | null | null | null |
CO_9409641330764696402845976
|
94096413307646964028459769088089351815160877712936287284694357809113708003003122056045160904246341964462541862353661264599059609044063798509139619011981
|
2132264579462315881164796511859193362157530884079400750445855021519798405920874350385530141818937582855234815510803826675710711354015329777861448536210313
|
[
[
0,
4.53601,
4.53601
],
[
4.53601,
0,
4.53601
],
[
4.53601,
4.53601,
0
]
] |
[
[
6.9136050016,
4.53601,
4.53601
],
[
4.53601,
2.1584149984,
4.53601
],
[
4.53601,
6.9136050016,
4.53601
],
[
4.53601,
4.53601,
6.9136050016
],
[
4.53601,
4.53601,
2.1584149984
],
[
2.1584149984,
4.53601,
4.53601
],
[
0,
0,
0
],
[
2.268005,
2.268005,
2.268005
],
[
6.804015,
6.804015,
6.804015
],
[
4.53601,
4.53601,
4.53601
]
] |
[
true,
true,
true
] |
GaO2P6S
|
GaO2P6S
|
A6B2CD
|
[
"Ga",
"O",
"P",
"S"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
15,
15,
15,
15,
15,
15,
16,
8,
8,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_1883"
] | 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_4368026164199933123648643
|
4368026164199933123648643199535837697216240574955555502248481191933832867704904837126996837913861594917096443161706185117013571387384074805554623536277222
| 2025-04-16T17:29:12
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 5.426047
| null | null | null | null | null |
CO_1109994551052872947930684
|
1109994551052872947930684298276761057120369488373391058751376115473693231884635531337212386899180425796883342669818789871432765407521045960384486677540487
|
3837312994411814398131636774440645942839633521927914446063405812562733054940720085919496832101209454946833359071896914753910919250378248078510813547691976
|
[
[
0,
4.45198,
4.45198
],
[
4.45198,
0,
4.45198
],
[
4.45198,
4.45198,
0
]
] |
[
[
2.22599,
2.22599,
2.22599
],
[
6.67797,
6.67797,
6.67797
],
[
6.845809646,
4.45198,
4.45198
],
[
4.45198,
2.058150354,
4.45198
],
[
4.45198,
6.845809646,
4.45198
],
[
4.45198,
4.45198,
6.845809646
],
[
4.45198,
4.45198,
2.058150354
],
[
2.058150354,
4.45198,
4.45198
],
[
4.45198,
4.45198,
4.45198
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Al6GaNO2
|
Al6GaNO2
|
A6B2CD
|
[
"Al",
"Ga",
"N",
"O"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
8,
8,
13,
13,
13,
13,
13,
13,
31,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2804"
] | 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_4368952412843382317109130
|
4368952412843382317109130439625821150731522105107306409546202533725187914774186449619336024672355569727505761845520005317342506573514046177862613408500262
| 2025-04-16T21:57:13
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.725846
| null | null | null | null | null |
CO_7754990244678875034256509
|
7754990244678875034256509362676244772790653730997636927503499446831996792481762149435187459958220432510675441541465280745094607244581836751212175949698809
|
9665664341864993222432610345873492818399495451156592603300163955939775883959050165729123220428123699155194735238122164365467259930594668096974343751832586
|
[
[
0,
5.201675,
5.201675
],
[
5.201675,
0,
5.201675
],
[
5.201675,
5.201675,
0
]
] |
[
[
7.758402296,
5.201675,
5.201675
],
[
5.201675,
2.6449477040000002,
5.201675
],
[
5.201675,
7.758402296,
5.201675
],
[
5.201675,
5.201675,
7.758402296
],
[
5.201675,
5.201675,
2.6449477040000002
],
[
2.6449477040000002,
5.201675,
5.201675
],
[
2.6008375,
2.6008375,
2.6008375
],
[
7.8025125,
7.8025125,
7.8025125
],
[
0,
0,
0
],
[
5.201675,
5.201675,
5.201675
]
] |
[
true,
true,
true
] |
GaO2PSb6
|
GaO2PSb6
|
A6B2CD
|
[
"Ga",
"O",
"P",
"Sb"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
51,
51,
51,
51,
51,
51,
8,
8,
31,
15
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_8210"
] | 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_4368463448110493847548011
|
4368463448110493847548011704708711648385387371297545117781927323189779610635600696384566340257274653462360816977832101046839382659541421696478059116488448
| 2025-04-17T17:45:49
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 8.412721
| null | null | null | null | null |
CO_7426822207625311183827357
|
7426822207625311183827357571808752323052897621568392782110097466253813042479138886205644703562959917722450419410002691691463998878994319089610291599448065
|
12038893599209364934226433612170362478618055285425525303706400484780349868318800933127511886701998038854702630363653773440759391544706492563293117152472069
|
[
[
0,
6.83925,
6.83925
],
[
6.83925,
0,
6.83925
],
[
6.83925,
6.83925,
0
]
] |
[
[
3.419625,
3.419625,
3.419625
],
[
10.258875,
10.258875,
10.258875
],
[
0,
0,
0
],
[
10.390325385,
6.83925,
6.83925
],
[
6.83925,
3.288174615,
6.83925
],
[
6.83925,
10.390325385,
6.83925
],
[
6.83925,
6.83925,
10.390325385
],
[
6.83925,
6.83925,
3.288174615
],
[
3.288174615,
6.83925,
6.83925
],
[
6.83925,
6.83925,
6.83925
]
] |
[
true,
true,
true
] |
Ar6KPSb2
|
Ar6KPSb2
|
A6B2CD
|
[
"Ar",
"K",
"P",
"Sb"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
51,
51,
19,
18,
18,
18,
18,
18,
18,
15
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_3232"
] | 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_4365376156987773515793793
|
4365376156987773515793793014651706056681413262984938373691331871680063777364297617690338544058698885325251302757709676957218402778366088990565067918311418
| 2025-04-16T16:23:01
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 10.274905
| null | null | null | null | null |
CO_3292314976152418783100334
|
3292314976152418783100334692230750475981253739656465552333064763010588839579839302438710744298971195904938282255950988123508378387684092151418999384526696
|
1014623181291723272481140082524838523632501441271876876890876256966573394312064374952131649441004528379259765049495894056756368612168636705162168585124877
|
[
[
0,
6.07892,
6.07892
],
[
6.07892,
0,
6.07892
],
[
6.07892,
6.07892,
0
]
] |
[
[
9.0516334584,
6.07892,
6.07892
],
[
6.07892,
3.1062065416,
6.07892
],
[
6.07892,
9.0516334584,
6.07892
],
[
6.07892,
6.07892,
9.0516334584
],
[
6.07892,
6.07892,
3.1062065416
],
[
3.1062065416,
6.07892,
6.07892
],
[
0,
0,
0
],
[
3.03946,
3.03946,
3.03946
],
[
9.11838,
9.11838,
9.11838
],
[
6.07892,
6.07892,
6.07892
]
] |
[
true,
true,
true
] |
ArMg2Pb6Sr
|
ArMg2Pb6Sr
|
A6B2CD
|
[
"Ar",
"Mg",
"Pb",
"Sr"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
82,
82,
82,
82,
82,
82,
38,
12,
12,
18
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_5370"
] | 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_4365047908638417510605317
|
4365047908638417510605317575392403479126513770298174935833311030031595092534731673658386335874064452304419782830432742777842585120424394588548608092856784
| 2025-04-16T16:07:30
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 3.065626
| null | null | null | null | null |
CO_3037926489769138453174437
|
3037926489769138453174437620407902028770061617301261659262291341197534202603508835734625067020371329122472061051302007115541569109264182818931212185657741
|
9510429604169417031855580727764082507701468577398734856504721392502621804232481426906306139808274626430876280874462931953737502243091736029558522630588617
|
[
[
0,
5.188165,
5.188165
],
[
5.188165,
0,
5.188165
],
[
5.188165,
5.188165,
0
]
] |
[
[
7.7207158631,
5.188165,
5.188165
],
[
5.188165,
2.6556141368999997,
5.188165
],
[
5.188165,
7.7207158631,
5.188165
],
[
5.188165,
5.188165,
7.7207158631
],
[
5.188165,
5.188165,
2.6556141368999997
],
[
2.6556141368999997,
5.188165,
5.188165
],
[
0,
0,
0
],
[
2.5940825,
2.5940825,
2.5940825
],
[
7.7822474999999995,
7.7822474999999995,
7.7822474999999995
],
[
5.188165,
5.188165,
5.188165
]
] |
[
true,
true,
true
] |
HBePb6Tl2
|
BeHPb6Tl2
|
A6B2CD
|
[
"Be",
"H",
"Pb",
"Tl"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
82,
82,
82,
82,
82,
82,
4,
81,
81,
1
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_4064"
] | 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_4353202099456558173333130
|
4353202099456558173333130217162580694280413866708997543002930226677793323821960849659869603022927563401649533502149602408666494473331560570346550122613322
| 2025-04-16T18:16:44
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -5.030537
| null | null | null | null | null |
CO_7974501026344503953464553
|
7974501026344503953464553277404505612227257979852246215569252230751307869280738020070196979836777698912661977576482819697037819041499644898799140528765156
|
2617642894066443742511627992978615884611129301707884284460819196763508862328329746539423347672791937353103289846399146360131484974673290865648665587059259
|
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[
3.484835,
0,
3.484835
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[
3.484835,
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0
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[
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[
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[
1.7424175,
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1.7424175
],
[
5.2272525,
5.2272525,
5.2272525
]
] |
[
true,
true,
true
] |
CGa2O6Si
|
CGa2O6Si
|
A6B2CD
|
[
"C",
"Ga",
"O",
"Si"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
6,
14,
8,
8,
8,
8,
8,
8,
31,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2645"
] | 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_4351601549728385819437146
|
4351601549728385819437146307219234967918589954632128986817125152400713894548423688291268028284016273791716974181471327840203489644588915636232260986791096
| 2025-04-16T17:59:53
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 12.085432
| null | null | null | null | null |
CO_1032590860372050759624674
|
10325908603720507596246740444352013758519077046763440729356093205393052595526187482360044835254495149705896867145972449783725202459617333899287559879826210
|
2588218977249973688576887602684713366909216426593333644072098575079761485300518808990801341542153504012256254773932691533574584543791478476464116737591706
|
[
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[
3.729055,
0,
3.729055
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[
3.729055,
3.729055,
0
]
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[
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[
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0
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[
3.729055,
3.729055,
2.0007125886
],
[
2.0007125886,
3.729055,
3.729055
]
] |
[
true,
true,
true
] |
As2GaN6P
|
As2GaN6P
|
A6B2CD
|
[
"As",
"Ga",
"N",
"P"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
15,
33,
33,
31,
7,
7,
7,
7,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_7299"
] | 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_4354523793602349024315826
|
435452379360234902431582698744579907267567458497871307129252763717171850166846926207117093981634657825004779566669705596595018532203185656356666946203336
| 2025-04-16T21:43:16
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 13.69468
| null | null | null | null | null |
CO_4095241876000163493238654
|
4095241876000163493238654904103479088816703722242214411802717468359857724243499686366361735493724587921135899646739091898395244468312333427519874222363116
|
12494414233373991489147208119052368755242115251373332585720390628219980927210148878167490917320686538949735019018958860832017293682316602173640240029353487
|
[
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[
5.40862,
0,
5.40862
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[
5.40862,
5.40862,
0
]
] |
[
[
0,
0,
0
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[
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5.40862
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[
5.40862,
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2.70431
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[
8.11293,
8.11293,
8.11293
],
[
5.40862,
5.40862,
5.40862
]
] |
[
true,
true,
true
] |
As6KrSn2Sr
|
As6KrSn2Sr
|
A6B2CD
|
[
"As",
"Kr",
"Sn",
"Sr"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
38,
33,
33,
33,
33,
33,
33,
50,
50,
36
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_4694"
] | 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_4354439041131720734179152
|
4354439041131720734179152006672064644869746828994977580161787190958067714585528230802383314260593412326694960790078251530897165384402558347264074405427710
| 2025-04-16T16:47:26
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 8.158058
| null | null | null | null | null |
CO_9251724316502819160404593
|
9251724316502819160404593658038011118331597501177616401157974575049994873874324461033593351866212456219611720936441432187237689519512689443498918663328877
|
7949612458499625188258196014122392938201568405499324473209909206473166848704762422407366276077877462665428233536322571455697314707083127285157093561959613
|
[
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0,
4.508655,
4.508655
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[
4.508655,
0,
4.508655
],
[
4.508655,
4.508655,
0
]
] |
[
[
6.7442264952,
4.508655,
4.508655
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[
4.508655,
2.2730835048,
4.508655
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[
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4.508655
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[
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[
4.508655,
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[
2.2730835048,
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4.508655
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[
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[
0,
0,
0
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[
2.2543275,
2.2543275,
2.2543275
],
[
6.7629825,
6.7629825,
6.7629825
]
] |
[
true,
true,
true
] |
Al2P6SSi
|
Al2P6SSi
|
A6B2CD
|
[
"Al",
"P",
"S",
"Si"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
15,
15,
15,
15,
15,
15,
16,
14,
13,
13
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_8778"
] | 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_4354211715961376184135192
|
4354211715961376184135192888284935070303749679221514904940634730262055508084710330565056128381763110387989432682957976935327230610678741704079233996124053
| 2025-04-16T16:10:10
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 23.123603
| null | null | null | null | null |
CO_1119115212808827050362812
|
11191152128088270503628120825355096947724143283328670152785313600971205770016540590123889045478384196336172710476720750317883555374825690252784345268068295
|
1107454401979518263291544054449869598532027351874042315259600334521655463965165058076821590932778606911831678077919273726778423510386026489744795074334820
|
[
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0,
3.88061,
3.88061
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[
3.88061,
0,
3.88061
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[
3.88061,
3.88061,
0
]
] |
[
[
3.88061,
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3.88061
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[
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3.88061,
3.88061
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[
3.88061,
2.0844308554,
3.88061
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[
3.88061,
5.6767891446,
3.88061
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[
3.88061,
3.88061,
5.6767891446
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[
3.88061,
3.88061,
2.0844308554
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[
2.0844308554,
3.88061,
3.88061
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[
0,
0,
0
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[
1.940305,
1.940305,
1.940305
],
[
5.820914999999999,
5.820914999999999,
5.820914999999999
]
] |
[
true,
true,
true
] |
C6GeSSn2
|
C6GeSSn2
|
A6B2CD
|
[
"C",
"Ge",
"S",
"Sn"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
16,
6,
6,
6,
6,
6,
6,
32,
50,
50
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_3701"
] | 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_4354981674305171659710640
|
435498167430517165971064051637217477672282030957464043967403344996456311685992749624858143609738059325959901837369508690449050440681084275107606379579867
| 2025-04-16T16:29:11
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.960721
| null | null | null | null | null |
CO_1222668528386624740029173
|
12226685283866247400291735582864011218451055653237490761023910378991306754101690400736150702694005784243102454365901102649803209635624203561177544602477781
|
3324731802344581804512113172368051699529849903715636254419267162405177728246732277869903960752043107053128498945380488835785856423769362584091054729739243
|
[
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0,
6.69441,
6.69441
],
[
6.69441,
0,
6.69441
],
[
6.69441,
6.69441,
0
]
] |
[
[
3.347205,
3.347205,
3.347205
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[
10.041615,
10.041615,
10.041615
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[
6.69441,
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6.69441
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[
0,
0,
0
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[
9.776650252200001,
6.69441,
6.69441
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[
6.69441,
3.6121697478,
6.69441
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[
6.69441,
9.776650252200001,
6.69441
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[
6.69441,
6.69441,
9.776650252200001
],
[
6.69441,
6.69441,
3.6121697478
],
[
3.6121697478,
6.69441,
6.69441
]
] |
[
true,
true,
true
] |
BaFMg2Xe6
|
BaFMg2Xe6
|
A6B2CD
|
[
"Ba",
"F",
"Mg",
"Xe"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
12,
12,
9,
56,
54,
54,
54,
54,
54,
54
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_2990"
] | 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_4354808284888816480897509
|
4354808284888816480897509846589450093249693875504639831877191607335257676228547233062443529606805425373531840144968114563188101471765134008618146229139706
| 2025-04-17T17:56:16
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 5.0227
| null | null | null | null | null |
CO_9789610178548837168054530
|
978961017854883716805453039951765679411789431641185719627290858227884846457954004061553957216323520780910659282667628179829583948814531291870966681318294
|
4097680269489469276069734687878682893943942015114576067661353468526796451002712398124269227156439489844447352182109540145284010951308683678079203978844072
|
[
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0,
4.870855,
4.870855
],
[
4.870855,
0,
4.870855
],
[
4.870855,
4.870855,
0
]
] |
[
[
0,
0,
0
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[
7.3616154128,
4.870855,
4.870855
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[
4.870855,
2.3800945872,
4.870855
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[
4.870855,
7.3616154128,
4.870855
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[
4.870855,
4.870855,
7.3616154128
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[
4.870855,
4.870855,
2.3800945872
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[
2.3800945872,
4.870855,
4.870855
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[
2.4354275,
2.4354275,
2.4354275
],
[
7.3062825,
7.3062825,
7.3062825
],
[
4.870855,
4.870855,
4.870855
]
] |
[
true,
true,
true
] |
GaGe6PSn2
|
GaGe6PSn2
|
A6B2CD
|
[
"Ga",
"Ge",
"P",
"Sn"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
15,
32,
32,
32,
32,
32,
32,
50,
50,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_1012"
] | 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_4355675735327121341666436
|
4355675735327121341666436734903628334184899285379796474169328714095373822627935563078034225491981984205770060320710243751122087915208360069248090915441932
| 2025-04-16T20:18:47
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -16.196403
| null | null | null | null | null |
CO_3751195424202398258441243
|
3751195424202398258441243687988284056863366415269267483144524345805286778489547806135783516878417568972697889804817778304419097653597994971370130327561161
|
6693987827517173625560355489694576865352128930438375705387253714178591046667143842857591895222411484176771396377419770882514987446961692656816735846683499
|
[
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0,
4.891715,
4.891715
],
[
4.891715,
0,
4.891715
],
[
4.891715,
4.891715,
0
]
] |
[
[
0,
0,
0
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[
6.941637087899999,
4.891715,
4.891715
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[
4.891715,
2.8417929121,
4.891715
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[
4.891715,
6.941637087899999,
4.891715
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[
4.891715,
4.891715,
6.941637087899999
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[
4.891715,
4.891715,
2.8417929121
],
[
2.8417929121,
4.891715,
4.891715
],
[
4.891715,
4.891715,
4.891715
],
[
2.4458575,
2.4458575,
2.4458575
],
[
7.337572499999999,
7.337572499999999,
7.337572499999999
]
] |
[
true,
true,
true
] |
BiF6NaXe2
|
BiF6NaXe2
|
A6B2CD
|
[
"Bi",
"F",
"Na",
"Xe"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
11,
9,
9,
9,
9,
9,
9,
83,
54,
54
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_4673"
] | 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_4357064373977178421041589
|
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| 2025-04-16T17:48:04
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 35.729871
| null | null | null | null | null |
CO_1114428983858443366296969
|
1114428983858443366296969313936060801205299388910947611495875714780173934090577312847772753165433526684001239756359576088956983027083106739605315001301289
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[
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0
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[
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2.300635,
2.300635
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[
6.901905000000001,
6.901905000000001,
6.901905000000001
]
] |
[
true,
true,
true
] |
B6BiIN2
|
B6BiIN2
|
A6B2CD
|
[
"B",
"Bi",
"I",
"N"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
53,
5,
5,
5,
5,
5,
5,
83,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_4326"
] | 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_4352409928541432049182154
|
4352409928541432049182154061464429637704243786652561968241265833191469853156129137260850916418553933748444840435351793628510737803809414047443686652429273
| 2025-04-16T16:06:55
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 3.193946
| null | null | null | null | null |
CO_1124919068269293643913485
|
11249190682692936439134852124121254271545068233010236828523140274176965989023362315363286396098423312846412643703384153040013276848922253334322432253321633
|
8745149787322810659957313793390652944270544755700066620103789336850969852784348801209863715143569122789235529728057888473130392139656629229158476443507759
|
[
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[
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0,
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[
4.704445,
4.704445,
0
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[
[
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[
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[
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[
4.704445,
4.704445,
4.704445
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
FK2OSi6
|
FK2OSi6
|
A6B2CD
|
[
"F",
"K",
"O",
"Si"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
19,
19,
14,
14,
14,
14,
14,
14,
8,
9
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_5698"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
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|
PO_4356029152211706522761078
|
4356029152211706522761078797600682482813940106279596497925951044229632454541182399097887775983899434102953752818706423296075550643264463516762573873969837
| 2025-04-16T21:51:00
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 15.064025
| null | null | null | null | null |
CO_4810194690260030026339366
|
4810194690260030026339366008159992433992906048631098588174377778461425390256271450959540139989881426021928816668520825290566902613316017374819447708004003
|
12461258571936468024486360840907113521371166969368622050127522359377899148978864841133737912958155313698458312136359993340547101396900357131961582263218217
|
[
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0,
3.7554,
3.7554
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[
3.7554,
0,
3.7554
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[
3.7554,
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0
]
] |
[
[
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1.8777
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[
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[
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0,
0
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[
3.7554,
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1.900532832
],
[
1.900532832,
3.7553999999999994,
3.7553999999999994
]
] |
[
true,
true,
true
] |
AlAsN6P2
|
AlAsN6P2
|
A6B2CD
|
[
"Al",
"As",
"N",
"P"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
15,
15,
33,
13,
7,
7,
7,
7,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2036"
] | 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_4356533438420495777445739
|
4356533438420495777445739183294800862604163404289840487355119546978852540832649648557003632513570487906357401414206128373648917262164381674591998251885593
| 2025-04-16T21:51:46
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.713236
| null | null | null | null | null |
CO_5811716269977076618682252
|
5811716269977076618682252455148028869633573758695293097537023039373482239851326837580130537618547983008430422761604565700062345484573965380648626910015445
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13407635136740102701425630688225688340140488440076718574235113842254043889243438596005894751342586809139697861530020024527187584243646021496059253239529788
|
[
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0,
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5.37605
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[
5.37605,
0,
5.37605
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[
5.37605,
5.37605,
0
]
] |
[
[
2.688025,
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2.688025
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[
8.064075,
8.064075,
8.064075
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[
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5.37605
],
[
0,
0,
0
],
[
5.37605,
5.37605,
5.37605
]
] |
[
true,
true,
true
] |
AlCs2HeSb6
|
AlCs2HeSb6
|
A6B2CD
|
[
"Al",
"Cs",
"He",
"Sb"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
55,
55,
51,
51,
51,
51,
51,
51,
13,
2
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_9217"
] | 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_4356137447064541329920063
|
4356137447064541329920063787653482727060993459867427880581151095130988407289983489988698066681664874124674349876346942424139257590658151404637727078143983
| 2025-04-16T18:24:08
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 25.564113
| null | null | null | null | null |
CO_1259820085651798330375709
|
12598200856517983303757095093263025724228799609263175926080086216747540239660826796489390431316441541607754521890292173152105784855943414369021742766945407
|
12153773446238535805616722151148854989582480899669270913545109441535405744309151411355508088180888219536900309106178304823892162604223020358460592332115846
|
[
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0,
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3.716315
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[
3.716315,
0,
3.716315
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[
3.716315,
3.716315,
0
]
] |
[
[
1.8581575,
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1.8581575
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[
5.5744725,
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5.5744725
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[
0,
0,
0
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[
3.716315,
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3.716315
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[
5.8641964174,
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3.716315
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[
3.716315,
1.5684335826,
3.716315
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[
3.716315,
5.8641964174,
3.716315
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[
3.716315,
3.716315,
5.8641964174
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[
3.716315,
3.716315,
1.5684335826
],
[
1.5684335826,
3.716315,
3.716315
]
] |
[
true,
true,
true
] |
BN6NeP2
|
BN6NeP2
|
A6B2CD
|
[
"B",
"N",
"Ne",
"P"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
15,
15,
5,
10,
7,
7,
7,
7,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_2526"
] | 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_4356531826668201259598100
|
4356531826668201259598100594276180697379733362120731154027520143685180338009570475563501809927362618895186049102404740004888594074471929344293712050498135
| 2025-04-16T16:54:28
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 7.694684
| null | null | null | null | null |
CO_4718355509285004529434048
|
4718355509285004529434048985744516793023852207807656731224674622155400352255490426942193929962932911659142653569877359509421219558899513603596265855637738
|
11917532213643528862994496444302659495359563325016907978220502428998780816458046501142352849428283270915411604244465231296623355257078468454334687679314134
|
[
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0,
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4.633575
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[
4.633575,
0,
4.633575
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[
4.633575,
4.633575,
0
]
] |
[
[
2.3167875,
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2.3167875
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[
6.950362500000001,
6.950362500000001,
6.950362500000001
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[
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4.633575,
4.633575
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4.633575
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4.633575
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[
4.633575,
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7.110776866500001
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[
4.633575,
4.633575,
2.1563731335000003
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[
2.1563731335000003,
4.633575,
4.633575
],
[
4.633575,
4.633575,
4.633575
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
NS6Sb2Sn
|
NS6Sb2Sn
|
A6B2CD
|
[
"N",
"S",
"Sb",
"Sn"
] |
[
0.1,
0.6,
0.2,
0.1
] |
[
51,
51,
16,
16,
16,
16,
16,
16,
50,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_3177"
] | 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_4359738564974525284934647
|
4359738564974525284934647287606333376117931454302185050070247623768476751296606127800504524203656470744199817039252748185206280177197478067632034000347377
| 2025-04-16T18:21:55
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.680454
| null | null | null | null | null |
CO_4768089361371153041891674
|
4768089361371153041891674359906370469918930553348278199060475892659838448990113599933679964497524958036586262898874812607645814968692041505913494367662061
|
1646820896302389676645525801303016253658767235054541236702261840832577902827116477357100457024180989450259690533622926627276826294454457131949047924575671
|
[
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0,
5.40855,
5.40855
],
[
5.40855,
0,
5.40855
],
[
5.40855,
5.40855,
0
]
] |
[
[
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5.40855
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[
5.40855,
2.8138522229999996,
5.40855
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[
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8.003247777,
5.40855
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[
5.40855,
5.40855,
8.003247777
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[
5.40855,
5.40855,
2.8138522229999996
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[
2.8138522229999996,
5.40855,
5.40855
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[
2.704275,
2.704275,
2.704275
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[
8.112825,
8.112825,
8.112825
],
[
0,
0,
0
],
[
5.40855,
5.40855,
5.40855
]
] |
[
true,
true,
true
] |
AlSb6Si2Sn
|
AlSb6Si2Sn
|
A6B2CD
|
[
"Al",
"Sb",
"Si",
"Sn"
] |
[
0.1,
0.6,
0.2,
0.1
] |
[
51,
51,
51,
51,
51,
51,
14,
14,
50,
13
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_9390"
] | 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_4360275680051171398073429
|
4360275680051171398073429287380687063020931610545071779765023042655853092098435980981219992306829371405434698661076893753964316315232540613666784087798294
| 2025-04-16T17:19:02
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.811817
| null | null | null | null | null |
CO_6643085650838523113818739
|
664308565083852311381873996987464771301996625489421957015958689686431748321789003547239569898739751797627830598915780463115369673417047270539073353485320
|
4024474477172746289156410849476614252149000115512708415167358350303893265296849656923768691615957255514297892656945755102396292808798834603086949663397904
|
[
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0,
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4.99495
],
[
4.99495,
0,
4.99495
],
[
4.99495,
4.99495,
0
]
] |
[
[
2.497475,
2.497475,
2.497475
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[
7.492425000000001,
7.492425000000001,
7.492425000000001
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[
4.99495,
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4.99495
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[
0,
0,
0
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[
7.683631686000001,
4.99495,
4.99495
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[
4.99495,
2.306268314,
4.99495
],
[
4.99495,
7.683631686000001,
4.99495
],
[
4.99495,
4.99495,
7.683631686000001
],
[
4.99495,
4.99495,
2.306268314
],
[
2.306268314,
4.99495,
4.99495
]
] |
[
true,
true,
true
] |
IOPb2Se6
|
IOPb2Se6
|
A6B2CD
|
[
"I",
"O",
"Pb",
"Se"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
82,
82,
53,
8,
34,
34,
34,
34,
34,
34
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_2847"
] | 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_4362015991333260696791805
|
4362015991333260696791805611438888141247855686278145354800591943587034483138908875231254221337917463143912903991058073191724424695495778180207990830938055
| 2025-04-16T15:44:12
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 5.02598
| null | null | null | null | null |
CO_3130478561329946846922477
|
3130478561329946846922477535248758709367021043085967090626460362142946792672114343157508172744471302011585079240146768217036738749813036769176234323947976
|
3719870312103959258785385999519365911954713465778696569587937659422126239408997939043069335016403165332046591576168129073213699818053773368047633045281387
|
[
[
0,
4.857315,
4.857315
],
[
4.857315,
0,
4.857315
],
[
4.857315,
4.857315,
0
]
] |
[
[
0,
0,
0
],
[
4.857315,
4.857315,
4.857315
],
[
2.4286575,
2.4286575,
2.4286575
],
[
7.2859725,
7.2859725,
7.2859725
],
[
7.3283282868,
4.857315,
4.857315
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[
4.857315,
2.3863017132,
4.857315
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[
4.857315,
7.3283282868,
4.857315
],
[
4.857315,
4.857315,
7.3283282868
],
[
4.857315,
4.857315,
2.3863017132
],
[
2.3863017132,
4.857315,
4.857315
]
] |
[
true,
true,
true
] |
Al6GePS2
|
Al6GePS2
|
A6B2CD
|
[
"Al",
"Ge",
"P",
"S"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
15,
32,
16,
16,
13,
13,
13,
13,
13,
13
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2562"
] | 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_4362188923160960234616693
|
4362188923160960234616693535176330402101105205186131565395933127005562136590152544780500385419908202819665564809888812198636576035569232188402748983816193
| 2025-04-16T20:49:43
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 11.321682
| null | null | null | null | null |
CO_5329321681196411428944940
|
5329321681196411428944940286249606254728523794996125538283538613332225899429661753046432853986838996539743714582787381800188324273120050720388578123581632
|
7505091241758390196874378940996891672972716483010281599159034282682729937272615068944904840911827452248430182003716036306068829763849017270876733881480448
|
[
[
0,
4.84471,
4.84471
],
[
4.84471,
0,
4.84471
],
[
4.84471,
4.84471,
0
]
] |
[
[
4.84471,
4.84471,
4.84471
],
[
0,
0,
0
],
[
7.0057413425999995,
4.84471,
4.84471
],
[
4.84471,
2.6836786574,
4.84471
],
[
4.84471,
7.0057413425999995,
4.84471
],
[
4.84471,
4.84471,
7.0057413425999995
],
[
4.84471,
4.84471,
2.6836786574
],
[
2.6836786574,
4.84471,
4.84471
],
[
2.422355,
2.422355,
2.422355
],
[
7.2670650000000006,
7.2670650000000006,
7.2670650000000006
]
] |
[
true,
true,
true
] |
Ga6N2OSn
|
Ga6N2OSn
|
A6B2CD
|
[
"Ga",
"N",
"O",
"Sn"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
8,
50,
31,
31,
31,
31,
31,
31,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_4326"
] | 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_4366323127735666454201446
|
436632312773566645420144612788787574710212372354422649258783574844964250651286394587300399029961455992745211224405339874797370884825241656722844359206524
| 2025-04-16T17:49:49
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -4.452145
| null | null | null | null | null |
CO_1246425472503005933313140
|
12464254725030059333131409989988504215125496252105796127822717797851403192299899259971280233428593488199203111506458950191047973958640634532442713006444746
|
9019523095126211192927600521855174124957444133351540752876254793835073113854533981142217269183374009732190667552601905803576497797837613663252570070614742
|
[
[
0,
3.91904,
3.91904
],
[
3.91904,
0,
3.91904
],
[
3.91904,
3.91904,
0
]
] |
[
[
0,
0,
0
],
[
3.91904,
3.91904,
3.91904
],
[
1.95952,
1.95952,
1.95952
],
[
5.87856,
5.87856,
5.87856
],
[
5.7579319488,
3.91904,
3.91904
],
[
3.91904,
2.0801480512,
3.91904
],
[
3.91904,
5.7579319488,
3.91904
],
[
3.91904,
3.91904,
5.7579319488
],
[
3.91904,
3.91904,
2.0801480512
],
[
2.0801480512,
3.91904,
3.91904
]
] |
[
true,
true,
true
] |
Al2O6SSb
|
Al2O6SSb
|
A6B2CD
|
[
"Al",
"O",
"S",
"Sb"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
51,
16,
13,
13,
8,
8,
8,
8,
8,
8
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_4450"
] | 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_4358966868171177717092339
|
4358966868171177717092339433459733383415058014937988510148649856851696531383421407246292411059960521718518174058227123356098943225199747880863086797782029
| 2025-04-16T17:04:26
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 13.490012
| null | null | null | null | null |
CO_1304473397741119808167056
|
13044733977411198081670560299862031313289416624918194933389356029464915296618779897359461186798690707458210016261692757061945155901827453667027197223174228
|
12200102789842847437798217120795991723312205901888357699280639447110890899766856676600900154797378531973657575706480213278533000524788166896035764598500890
|
[
[
0,
6.662275,
6.662275
],
[
6.662275,
0,
6.662275
],
[
6.662275,
6.662275,
0
]
] |
[
[
0,
0,
0
],
[
3.3311375,
3.3311375,
3.3311375
],
[
9.9934125,
9.9934125,
9.9934125
],
[
9.5634292715,
6.662275,
6.662275
],
[
6.662275,
3.7611207285000003,
6.662275
],
[
6.662275,
9.5634292715,
6.662275
],
[
6.662275,
6.662275,
9.5634292715
],
[
6.662275,
6.662275,
3.7611207285000003
],
[
3.7611207285000003,
6.662275,
6.662275
],
[
6.662275,
6.662275,
6.662275
]
] |
[
true,
true,
true
] |
Ar6N2NaSb
|
Ar6N2NaSb
|
A6B2CD
|
[
"Ar",
"N",
"Na",
"Sb"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
51,
7,
7,
18,
18,
18,
18,
18,
18,
11
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_10171"
] | 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_4358052819376844218181366
|
4358052819376844218181366513721234571649368871593465696483119691754965879316634397152843937468825581037789510028971295642736468120369371632048737012091704
| 2025-04-16T16:26:36
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 18.528309
| null | null | null | null | null |
CO_3332146290859470904044198
|
3332146290859470904044198537089185209484187734849357571280763731791351995328819048721090779880175720737383400937568961178220859539313292912578553403392098
|
11311282688065571073673649120172771665949078336445622808099837586252519348628602445666942077638150795147376388961573738409846904108361995769441955059272614
|
[
[
0,
5.2429,
5.2429
],
[
5.2429,
0,
5.2429
],
[
5.2429,
5.2429,
0
]
] |
[
[
7.89108879,
5.2429,
5.2429
],
[
5.242900000000001,
2.59471121,
5.2429
],
[
5.2429,
7.89108879,
5.242900000000001
],
[
5.242900000000001,
5.242900000000001,
7.89108879
],
[
5.2429,
5.2429,
2.59471121
],
[
2.59471121,
5.242900000000001,
5.242900000000001
],
[
2.62145,
2.62145,
2.62145
],
[
7.86435,
7.86435,
7.86435
],
[
0,
0,
0
],
[
5.2429,
5.2429,
5.2429
]
] |
[
true,
true,
true
] |
C2AlGaSb6
|
AlC2GaSb6
|
A6B2CD
|
[
"Al",
"C",
"Ga",
"Sb"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
51,
51,
51,
51,
51,
51,
6,
6,
13,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_1534"
] | 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_4358804459184017363066573
|
4358804459184017363066573425251042678284828278316796187115616269967540238454295020638361198830229750229741717760159702903963601745445705579348709316807143
| 2025-04-16T20:37:32
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 6.427386
| null | null | null | null | null |
CO_9012973680183269384861054
|
901297368018326938486105417489419254642440874291542459245371956348423636406517747074626367414681369615699437106507881057475711577110084674648894880689929
|
6467448200770280668830970062660641143230161383127358405027351451178734005198009284653699269810099584850490281316644909099901623269808181621213424729963301
|
[
[
0,
5.061835,
5.061835
],
[
5.061835,
0,
5.061835
],
[
5.061835,
5.061835,
0
]
] |
[
[
7.7565534806,
5.061835,
5.061835
],
[
5.061835,
2.3671165194,
5.061835
],
[
5.061835,
7.7565534806,
5.061835
],
[
5.061835,
5.061835,
7.7565534806
],
[
5.061835,
5.061835,
2.3671165194
],
[
2.3671165194,
5.061835,
5.061835
],
[
0,
0,
0
],
[
2.5309175,
2.5309175,
2.5309175
],
[
7.5927525000000005,
7.5927525000000005,
7.5927525000000005
],
[
5.061835,
5.061835,
5.061835
]
] |
[
true,
true,
true
] |
CPSb6Sn2
|
CPSb6Sn2
|
A6B2CD
|
[
"C",
"P",
"Sb",
"Sn"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
51,
51,
51,
51,
51,
51,
6,
50,
50,
15
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2654"
] | 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_4370005336056180356709712
|
4370005336056180356709712985860071293437390999960642093587611352011411121017374829064213020634413520851324773070686389675884618952925922905689690617549210
| 2025-04-16T21:23:51
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.593482
| null | null | null | null | null |
CO_7230130061506314076962116
|
7230130061506314076962116185955499613995750447393915560800739691293105841329641280570323607400403439092652194636086342706205397432272598041352016128528162
|
9226181058023372294792869221065730805823466461657310930508094477266297984214240221707559011546139045584817704511616564605109007619512389694741956999816520
|
[
[
0,
4.730085,
4.730085
],
[
4.730085,
0,
4.730085
],
[
4.730085,
4.730085,
0
]
] |
[
[
7.0081885377,
4.730085,
4.730085
],
[
4.730085,
2.4519814622999996,
4.730085
],
[
4.730085,
7.0081885377,
4.730085
],
[
4.730085,
4.730085,
7.0081885377
],
[
4.730085,
4.730085,
2.4519814622999996
],
[
2.4519814622999996,
4.730085,
4.730085
],
[
0,
0,
0
],
[
4.730085,
4.730085,
4.730085
],
[
2.3650425,
2.3650425,
2.3650425
],
[
7.0951275,
7.0951275,
7.0951275
]
] |
[
true,
true,
true
] |
AsS6SiSn2
|
AsS6SiSn2
|
A6B2CD
|
[
"As",
"S",
"Si",
"Sn"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
16,
16,
16,
16,
16,
16,
33,
14,
50,
50
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2458"
] | 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_4363275109863402274350445
|
4363275109863402274350445904468579780638564366779451424332491632871015859888081536200911232218410357464607769365513287043623426758274545126697323929719395
| 2025-04-16T21:27:46
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 6.572595
| null | null | null | null | null |
CO_1296383660360513156369565
|
12963836603605131563695657469037668470253490576491077133150316059784216888514957928509604582838017101424357893319519850180712350418165449205144487607653046
|
3275231477713698459724333389148333630180533810874517337675573354117904857414462264896392372701450183766521128870273976867240003937741055515238049964939045
|
[
[
0,
5.041915,
5.041915
],
[
5.041915,
0,
5.041915
],
[
5.041915,
5.041915,
0
]
] |
[
[
7.380052662100001,
5.041915,
5.041915
],
[
5.041915,
2.7037773379,
5.041915
],
[
5.041915,
7.380052662100001,
5.041915
],
[
5.041915,
5.041915,
7.380052662100001
],
[
5.041915,
5.041915,
2.7037773379
],
[
2.7037773379,
5.041915,
5.041915
],
[
0,
0,
0
],
[
5.041915,
5.041915,
5.041915
],
[
2.5209575,
2.5209575,
2.5209575
],
[
7.562872500000001,
7.562872500000001,
7.562872500000001
]
] |
[
true,
true,
true
] |
AsOP2Sb6
|
AsOP2Sb6
|
A6B2CD
|
[
"As",
"O",
"P",
"Sb"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
51,
51,
51,
51,
51,
51,
33,
8,
15,
15
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_5180"
] | 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_4363488295484679107153461
|
4363488295484679107153461098574525665600512229291965803237817372039599025128217770648369455133923966010935927218673194949058431183949897597652448174266424
| 2025-04-16T21:51:00
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 12.086186
| null | null | null | null | null |
CO_1328925371350305135321292
|
1328925371350305135321292119884063635291993388567252693661962282429711883493263103027582609471889989933278066700251021793696623429597867640938165526272299
|
6607223609092051058863453744027656133326026964244326806780171475019446938692960255407169261952645552384121438749959814690184320587476671815217047695009772
|
[
[
0,
3.724575,
3.724575
],
[
3.724575,
0,
3.724575
],
[
3.724575,
3.724575,
0
]
] |
[
[
0,
0,
0
],
[
1.8622875,
1.8622875,
1.8622875
],
[
5.5868625000000005,
5.5868625000000005,
5.5868625000000005
],
[
3.724575,
3.724575,
3.724575
],
[
5.72392686,
3.724575,
3.724575
],
[
3.7245749999999997,
1.72522314,
3.724575
],
[
3.724575,
5.72392686,
3.7245749999999997
],
[
3.7245749999999997,
3.7245749999999997,
5.72392686
],
[
3.724575,
3.724575,
1.72522314
],
[
1.72522314,
3.7245749999999997,
3.7245749999999997
]
] |
[
true,
true,
true
] |
As2GaN6P
|
As2GaN6P
|
A6B2CD
|
[
"As",
"Ga",
"N",
"P"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
15,
33,
33,
31,
7,
7,
7,
7,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_5941"
] | 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_4363783923777217916515184
|
4363783923777217916515184352829620971921445468715725973534573332668693642548793050669284280823099949931476837536372275535793270376884292760414382380422230
| 2025-04-16T16:50:03
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 5.382329
| null | null | null | null | null |
CO_5813492856780745439494196
|
5813492856780745439494196354639005760550992195979518173364749431121699279761342514664547649038455290738579449659613050998853972127515680917455062787166577
|
379997055750916055489374538593793668859754213612754058368315269380544401551467556251705915433748486138409245021449148884393028163581902727699854166275648
|
[
[
0,
6.27217,
6.27217
],
[
6.27217,
0,
6.27217
],
[
6.27217,
6.27217,
0
]
] |
[
[
8.769998980799999,
6.27217,
6.27217
],
[
6.272169999999999,
3.7743410192,
6.27217
],
[
6.27217,
8.769998980799999,
6.272169999999999
],
[
6.272169999999999,
6.272169999999999,
8.769998980799999
],
[
6.27217,
6.27217,
3.7743410192
],
[
3.7743410192,
6.272169999999999,
6.272169999999999
],
[
6.27217,
6.27217,
6.27217
],
[
0,
0,
0
],
[
3.136085,
3.136085,
3.136085
],
[
9.408255,
9.408255,
9.408255
]
] |
[
true,
true,
true
] |
LiNePb6Xe2
|
LiNePb6Xe2
|
A6B2CD
|
[
"Li",
"Ne",
"Pb",
"Xe"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
82,
82,
82,
82,
82,
82,
3,
10,
54,
54
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_5439"
] | 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_4339411075472773361840853
|
4339411075472773361840853917292303760752827828058320623497131839322754929736902048291066173251410358469563595890490393302254527519485636829813231962091390
| 2025-04-16T16:52:27
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.858925
| null | null | null | null | null |
CO_3116533867664354779355027
|
3116533867664354779355027137398339855586412227647114308901275972717072879896641297155143263127911875852738918678550423377482553514071789028348308791421065
|
7653523873582274478192206185504129391650324181707264672048686061405282469085032088298814748884820906575465329338553206399041890426989198169643523044292299
|
[
[
0,
5.458645,
5.458645
],
[
5.458645,
0,
5.458645
],
[
5.458645,
5.458645,
0
]
] |
[
[
2.7293225,
2.7293225,
2.7293225
],
[
8.1879675,
8.1879675,
8.1879675
],
[
8.298232128999999,
5.458645,
5.458645
],
[
5.458645,
2.619057871,
5.458645
],
[
5.458645,
8.298232128999999,
5.458645
],
[
5.458645,
5.458645,
8.298232128999999
],
[
5.458645,
5.458645,
2.619057871
],
[
2.619057871,
5.458645,
5.458645
],
[
0,
0,
0
],
[
5.458645,
5.458645,
5.458645
]
] |
[
true,
true,
true
] |
GeS2Sb6Sn
|
GeS2Sb6Sn
|
A6B2CD
|
[
"Ge",
"S",
"Sb",
"Sn"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
16,
16,
51,
51,
51,
51,
51,
51,
32,
50
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_11230"
] | 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_4339272063122277876614727
|
4339272063122277876614727471763555400671089539381115418495469491996337612266090356659185429207270006427235450866000336436838163157217757618111412511055114
| 2025-04-17T18:37:27
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.858746
| null | null | null | null | null |
CO_2902363115514538462620105
|
2902363115514538462620105864069828358559280600650591830971979865754933642356857508198879607494875722830708990097520973260406299588331314880857261229472055
|
5187065929092966163033137336637590396929020241904473510699600708063329963436693523305852019991541506120327969985505287310686298759356871045980232157269241
|
[
[
0,
4.60835,
4.60835
],
[
4.60835,
0,
4.60835
],
[
4.60835,
4.60835,
0
]
] |
[
[
2.304175,
2.304175,
2.304175
],
[
6.912525,
6.912525,
6.912525
],
[
7.142389497999999,
4.60835,
4.60835
],
[
4.60835,
2.074310502,
4.60835
],
[
4.60835,
7.142389497999999,
4.60835
],
[
4.60835,
4.60835,
7.142389497999999
],
[
4.60835,
4.60835,
2.074310502
],
[
2.074310502,
4.60835,
4.60835
],
[
4.60835,
4.60835,
4.60835
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Al6GaNSb2
|
Al6GaNSb2
|
A6B2CD
|
[
"Al",
"Ga",
"N",
"Sb"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
51,
51,
13,
13,
13,
13,
13,
13,
31,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_1732"
] | 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_4342281581868090605827312
|
4342281581868090605827312897945600394450539651556912834408800934462243091161770266429367246555543966296890615069826498875805207129932660913851335270861712
| 2025-04-16T19:49:42
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 12.822588
| null | null | null | null | null |
CO_1188452000155634923993720
|
11884520001556349239937200135816797208005609492360035114502020128443612230314946935567259867339142437953339139616692333030736257712283420762905853745857704
|
6749560366548829343650417156265772085441137368853669229919415200356585075277381925442462512224762432936882342147590880367380695381562259991698736734605213
|
[
[
0,
4.989535,
4.989535
],
[
4.989535,
0,
4.989535
],
[
4.989535,
4.989535,
0
]
] |
[
[
2.4947675,
2.4947675,
2.4947675
],
[
7.4843025,
7.4843025,
7.4843025
],
[
4.989535,
4.989535,
4.989535
],
[
7.3489863108,
4.989535,
4.989535
],
[
4.989535,
2.6300836892,
4.989535
],
[
4.989535,
7.3489863108,
4.989535
],
[
4.989535,
4.989535,
7.3489863108
],
[
4.989535,
4.989535,
2.6300836892
],
[
2.6300836892,
4.989535,
4.989535
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
GeS2Si6Sn
|
GeS2Si6Sn
|
A6B2CD
|
[
"Ge",
"S",
"Si",
"Sn"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
16,
16,
32,
14,
14,
14,
14,
14,
14,
50
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_7655"
] | 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_4342183996709956603985110
|
4342183996709956603985110324501471279761308639616337167134362253865398429454173119895097662028240346266301728153647033089599314182871555467776594719700760
| 2025-04-16T17:20:39
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 5.736498
| null | null | null | null | null |
CO_1273461651577289573008100
|
12734616515772895730081002003824913890725718966736768873009424933753968563669201090760330214738778360568159746326093176101126987305193913841049164615047158
|
10261256298345170380082670522468227536487038005096949738157487657795627617691535197013248729550183988135601160371349182368209186314730795268585946826233420
|
[
[
0,
5.353925,
5.353925
],
[
5.353925,
0,
5.353925
],
[
5.353925,
5.353925,
0
]
] |
[
[
8.010970899,
5.353925,
5.353925
],
[
5.353925,
2.696879101,
5.353925
],
[
5.353925,
8.010970899,
5.353925
],
[
5.353925,
5.353925,
8.010970899
],
[
5.353925,
5.353925,
2.696879101
],
[
2.696879101,
5.353925,
5.353925
],
[
0,
0,
0
],
[
5.353925,
5.353925,
5.353925
],
[
2.6769625,
2.6769625,
2.6769625
],
[
8.0308875,
8.0308875,
8.0308875
]
] |
[
true,
true,
true
] |
Ga2GeSSb6
|
Ga2GeSSb6
|
A6B2CD
|
[
"Ga",
"Ge",
"S",
"Sb"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
51,
51,
51,
51,
51,
51,
32,
16,
31,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_5607"
] | 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_4342924215219530620122724
|
43429242152195306201227241297737601095700163273074200664801383374331033069795826661999810502734534294941872543154203905325703213696092779771801961508966
| 2025-04-16T15:14:08
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -10.578963
| null | null | null | null | null |
CO_2127294291750425408374225
|
2127294291750425408374225726942767954603933151607246260238362104688278110218302274909391255182815796030090501611666482943743758516881780060848066709692107
|
11142600397578235894720445421633421711865074081840289979714722836242004927140434631727784782820722398255073592117173583074477076932445007170790401941229185
|
[
[
0,
5.90491,
5.90491
],
[
5.90491,
0,
5.90491
],
[
5.90491,
5.90491,
0
]
] |
[
[
0,
0,
0
],
[
5.90491,
5.90491,
5.90491
],
[
8.834335851,
5.90491,
5.90491
],
[
5.90491,
2.975484149,
5.90491
],
[
5.90491,
8.834335851,
5.90491
],
[
5.90491,
5.90491,
8.834335851
],
[
5.90491,
5.90491,
2.975484149
],
[
2.975484149,
5.90491,
5.90491
],
[
2.952455,
2.952455,
2.952455
],
[
8.857365,
8.857365,
8.857365
]
] |
[
true,
true,
true
] |
Br6Li2SrTl
|
Br6Li2SrTl
|
A6B2CD
|
[
"Br",
"Li",
"Sr",
"Tl"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
38,
81,
35,
35,
35,
35,
35,
35,
3,
3
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_4876"
] | 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_4346153053849556745553478
|
4346153053849556745553478277135461794781080430885804846758825932742548106246712411847677680858052084405577342965842206832730640630282392461163921639874171
| 2025-04-16T15:43:51
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -7.07319
| null | null | null | null | null |
CO_1074940218440933875002989
|
10749402184409338750029895888148470470589037233000659743271289426801241954093221126890722199324050334407304246377031904763252155596560427815587945445943989
|
5279667150843860268431655891936806007049348235388985095174347429882872261796058581512929386285622668216033789212612253961416876089471949755201092836077000
|
[
[
0,
3.851,
3.851
],
[
3.851,
0,
3.851
],
[
3.851,
3.851,
0
]
] |
[
[
1.9255,
1.9255,
1.9255
],
[
5.7765,
5.7765,
5.7765
],
[
3.851,
3.851,
3.851
],
[
5.8550604,
3.851,
3.851
],
[
3.851,
1.8469396,
3.851
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[
3.851,
5.8550604,
3.851
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[
3.851,
3.851,
5.8550604
],
[
3.851,
3.851,
1.8469396
],
[
1.8469396,
3.851,
3.851
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
AlO6P2Sn
|
AlO6P2Sn
|
A6B2CD
|
[
"Al",
"O",
"P",
"Sn"
] |
[
0.1,
0.6,
0.2,
0.1
] |
[
15,
15,
50,
8,
8,
8,
8,
8,
8,
13
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_10043"
] | 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_4347939254981274154324748
|
434793925498127415432474872619272152983682126640606717319036135892389171671136175419259311971018241812259875925389271063237945560162289252012796585685071
| 2025-04-16T19:49:39
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -11.44975
| null | null | null | null | null |
CO_2619139648591531357616041
|
2619139648591531357616041685803826069086590333110289619414750669104620263077390096618784320424082302809404265600162684596454462875570823493568261152876646
|
10176233614096465593774428082210413548188422042018786717351792571890185690973917438316134195155655105590685737147412458744930059543591774501923184479369835
|
[
[
0,
4.131095,
4.131095
],
[
4.131095,
0,
4.131095
],
[
4.131095,
4.131095,
0
]
] |
[
[
2.0655475,
2.0655475,
2.0655475
],
[
6.1966425,
6.1966425,
6.1966425
],
[
0,
0,
0
],
[
4.131095,
4.131095,
4.131095
],
[
5.8704512388,
4.131095,
4.131095
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[
4.131095,
2.3917387612,
4.131095
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[
4.131095,
5.8704512388,
4.131095
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[
4.131095,
4.131095,
5.8704512388
],
[
4.131095,
4.131095,
2.3917387612
],
[
2.3917387612,
4.131095,
4.131095
]
] |
[
true,
true,
true
] |
BeF6KP2
|
BeF6KP2
|
A6B2CD
|
[
"Be",
"F",
"K",
"P"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
15,
15,
19,
4,
9,
9,
9,
9,
9,
9
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_5350"
] | 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_4350958927463924976878638
|
4350958927463924976878638479275535678022262807074711114041911536608657118731295268124037917011875071252224808679165675614644885975959442785173286882243489
| 2025-04-16T15:44:29
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 4.518928
| null | null | null | null | null |
CO_1334068354098958256724303
|
13340683540989582567243033799611237364848189768010125304276024670221413553595975489736294877076739882908475589310998786397959209636812934990089597019468057
|
11055834690726760402837889822250421219800894264097506306022691981557993053762227854841929348421334765619293828742194164198736409719103151282895789751113091
|
[
[
0,
4.66241,
4.66241
],
[
4.66241,
0,
4.66241
],
[
4.66241,
4.66241,
0
]
] |
[
[
0,
0,
0
],
[
2.331205,
2.331205,
2.331205
],
[
6.993615,
6.993615,
6.993615
],
[
6.6688315194,
4.66241,
4.66241
],
[
4.66241,
2.6559884806000005,
4.66241
],
[
4.66241,
6.6688315194,
4.66241
],
[
4.66241,
4.66241,
6.6688315194
],
[
4.66241,
4.66241,
2.6559884806000005
],
[
2.6559884806000005,
4.66241,
4.66241
],
[
4.66241,
4.66241,
4.66241
]
] |
[
true,
true,
true
] |
Al6Ge2NSb
|
Al6Ge2NSb
|
A6B2CD
|
[
"Al",
"Ge",
"N",
"Sb"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
51,
32,
32,
13,
13,
13,
13,
13,
13,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_8307"
] | 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_4349374620234499083331489
|
4349374620234499083331489061116151062123756613394000595965202381819646197041850544060479481169007410514718604127758718929962510483029490064413146226257680
| 2025-04-16T21:13:40
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.176363
| null | null | null | null | null |
CO_6253713922540368660626000
|
6253713922540368660626000171298285253864768454165048011702862428082636397645852712329931600760080728239350390412803185604208633085656265057746569271642638
|
8452643459625306936272286588181575086131326592693251811861711518971022093811666356515931880760743957204116850948341708415865226482353751935972971669742898
|
[
[
0,
4.976455,
4.976455
],
[
4.976455,
0,
4.976455
],
[
4.976455,
4.976455,
0
]
] |
[
[
4.976455,
4.976455,
4.976455
],
[
0,
0,
0
],
[
7.302649125199999,
4.976455,
4.976455
],
[
4.976455,
2.6502608748,
4.976455
],
[
4.976455,
7.302649125199999,
4.976455
],
[
4.976455,
4.976455,
7.302649125199999
],
[
4.976455,
4.976455,
2.6502608748
],
[
2.6502608748,
4.976455,
4.976455
],
[
2.4882275,
2.4882275,
2.4882275
],
[
7.464682499999999,
7.464682499999999,
7.464682499999999
]
] |
[
true,
true,
true
] |
CO2SiSn6
|
CO2SiSn6
|
A6B2CD
|
[
"C",
"O",
"Si",
"Sn"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
6,
14,
50,
50,
50,
50,
50,
50,
8,
8
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_10448"
] | 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_4349566222367763155566869
|
4349566222367763155566869731585274111123831205307971946403668512861658447857036970356527108138699356837416731756793274177956351151297170867248880160169904
| 2025-04-16T18:12:40
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 14.935835
| null | null | null | null | null |
CO_9245995435690154017749866
|
9245995435690154017749866002240240115697083937398478689236018715025007643526880080994523290434066263031742598230678018255493160723076877345041726937070706
|
8033677662010626503957334706295188421938526510304417466762343714187936554319293223944386002119743015067335801364710470040239399753798413058164612727616048
|
[
[
0,
4.805135,
4.805135
],
[
4.805135,
0,
4.805135
],
[
4.805135,
4.805135,
0
]
] |
[
[
4.805135,
4.805135,
4.805135
],
[
7.360409690299999,
4.805135,
4.805135
],
[
4.805135,
2.2498603097000003,
4.805135
],
[
4.805135,
7.360409690299999,
4.805135
],
[
4.805135,
4.805135,
7.360409690299999
],
[
4.805135,
4.805135,
2.2498603097000003
],
[
2.2498603097000003,
4.805135,
4.805135
],
[
0,
0,
0
],
[
2.4025675,
2.4025675,
2.4025675
],
[
7.2077025,
7.2077025,
7.2077025
]
] |
[
true,
true,
true
] |
N2S6SbSi
|
N2S6SbSi
|
A6B2CD
|
[
"N",
"S",
"Sb",
"Si"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
51,
16,
16,
16,
16,
16,
16,
14,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_1032"
] | 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_4349093003408134621922065
|
4349093003408134621922065091295685964420725368846014718675651225766096449648952684889859674232897100094003358056023550108290994239879074897658050320878697
| 2025-04-16T16:31:02
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.771284
| null | null | null | null | null |
CO_6708214017243897001683195
|
6708214017243897001683195355366974992695829935688209382286300957795189735838577068418423210825642536196252758954758040035403825994220914871702048598512213
|
10396971965568061984001749731713120900714502514217136860088115485041955360983479153934482218520541446498611545770204645762240135414437447341065906412325567
|
[
[
0,
4.66762,
4.66762
],
[
4.66762,
0,
4.66762
],
[
4.66762,
4.66762,
0
]
] |
[
[
2.33381,
2.33381,
2.33381
],
[
7.001430000000001,
7.001430000000001,
7.001430000000001
],
[
6.98275952,
4.66762,
4.66762
],
[
4.66762,
2.35248048,
4.66762
],
[
4.66762,
6.98275952,
4.66762
],
[
4.66762,
4.66762,
6.98275952
],
[
4.66762,
4.66762,
2.35248048
],
[
2.35248048,
4.66762,
4.66762
],
[
4.66762,
4.66762,
4.66762
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
AlGaS6Sb2
|
AlGaS6Sb2
|
A6B2CD
|
[
"Al",
"Ga",
"S",
"Sb"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
51,
51,
16,
16,
16,
16,
16,
16,
13,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_1521"
] | 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_4348181038774494775587713
|
4348181038774494775587713903290059783321836900401993762555925943331407641989056776195680683416073507962864554919309511108834893715256345655687064078381501
| 2025-04-16T20:04:30
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 7.455379
| null | null | null | null | null |
CO_7610114744285659455080299
|
7610114744285659455080299612869944952718279926314300297106664795111734421141050571896759371682896334182692207782970655540218398202024849483495556099950143
|
6008035799012058549428466268290151220953332318001626724058220862920486899703788110082323531042938776787017401575676111093469850866697096997374279114702116
|
[
[
0,
6.815535,
6.815535
],
[
6.815535,
0,
6.815535
],
[
6.815535,
6.815535,
0
]
] |
[
[
6.815535,
6.815535,
6.815535
],
[
10.224665606999999,
6.815535,
6.815535
],
[
6.815535,
3.4077675,
6.815535
],
[
6.815535,
10.224665606999999,
6.815535
],
[
6.815535,
6.815535,
10.224665606999999
],
[
6.815535,
6.815535,
3.4077675
],
[
3.4077675,
6.815535,
6.815535
],
[
0,
0,
0
],
[
3.4077675,
3.4077675,
3.4077675
],
[
10.223302499999999,
10.223302499999999,
10.223302499999999
]
] |
[
true,
true,
true
] |
H2GaKrNe6
|
GaH2KrNe6
|
A6B2CD
|
[
"Ga",
"H",
"Kr",
"Ne"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
36,
10,
10,
10,
10,
10,
10,
31,
1,
1
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_4105"
] | 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_4391834532479695143289520
|
439183453247969514328952030493395541359102671887695376726392520947272458604425914922776033006521232516854334444168467615565116275761303340358391170610364
| 2025-04-16T16:26:23
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 7.896709
| null | null | null | null | null |
CO_4586091140240953631807280
|
4586091140240953631807280695456329786067989947235962332484845885803496245409829147630940878664258049085859267210236726109865126107947285346126803955577043
|
2511706156922677310547338975968327409156504469517046471292616042958282969351323639450872797826037492913228690909019129783439848079904437962822439704638968
|
[
[
0,
4.69114,
4.69114
],
[
4.69114,
0,
4.69114
],
[
4.69114,
4.69114,
0
]
] |
[
[
4.69114,
4.69114,
4.69114
],
[
0,
0,
0
],
[
6.8601354904,
4.69114,
4.69114
],
[
4.69114,
2.5221445096,
4.69114
],
[
4.69114,
6.8601354904,
4.69114
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[
4.69114,
4.69114,
6.8601354904
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[
4.69114,
4.69114,
2.5221445096
],
[
2.5221445096,
4.69114,
4.69114
],
[
2.34557,
2.34557,
2.34557
],
[
7.036709999999999,
7.036709999999999,
7.036709999999999
]
] |
[
true,
true,
true
] |
CGe6PS2
|
CGe6PS2
|
A6B2CD
|
[
"C",
"Ge",
"P",
"S"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
6,
15,
32,
32,
32,
32,
32,
32,
16,
16
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_9809"
] | 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_4391679908396466982457049
|
4391679908396466982457049138180001742586960746217662438569554194318797399259614454654114307844571772561238911388891558989945322563709068551951715627557237
| 2025-04-17T18:26:41
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 21.184193
| null | null | null | null | null |
CO_5053192347932940053751919
|
5053192347932940053751919134886290082942740418477077491053476633959227127750519592484580285997494991629734888873963182920203614554820467246660030790474942
|
152361122309540267398808938750321892162093387387986950912459277388409455957088555801661598528506800452548959784820806460833341467482818941122166209701378
|
[
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0,
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3.799205
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[
3.799205,
0,
3.799205
],
[
3.799205,
3.799205,
0
]
] |
[
[
0,
0,
0
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[
1.8996025,
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1.8996025
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[
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5.6988075
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[
3.799205,
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[
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[
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[
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[
3.799205,
3.799205,
2.0286235018
],
[
2.0286235018,
3.799205,
3.799205
]
] |
[
true,
true,
true
] |
Al2N6OSb
|
Al2N6OSb
|
A6B2CD
|
[
"Al",
"N",
"O",
"Sb"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
51,
13,
13,
8,
7,
7,
7,
7,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_4137"
] | 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_4393395621053940113153984
|
4393395621053940113153984389489253620618641961711231819215085024272124494382247917788992603636850171687177759445416563838686374797316112108812434971928854
| 2025-04-16T16:46:49
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 19.335691
| null | null | null | null | null |
CO_6014293514067974773801460
|
6014293514067974773801460427926468562590011373299010528609905353052599323381740967306815572082763718849141406971675126030638217870497318412307707461437899
|
9931320882144235281117419526382245136226009106441201802752347394336553541166155268355540907135091499045016028799904364602509504783690985807779507762637817
|
[
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0,
3.959465,
3.959465
],
[
3.959465,
0,
3.959465
],
[
3.959465,
3.959465,
0
]
] |
[
[
1.9797325,
1.9797325,
1.9797325
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[
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5.9391975,
5.9391975
],
[
3.959465,
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3.959465
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[
0,
0,
0
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[
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[
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[
3.959465,
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3.959465
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3.959465,
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[
3.959465,
3.959465,
2.0701666806
],
[
2.0701666806,
3.959465,
3.959465
]
] |
[
true,
true,
true
] |
GeN6P2Sn
|
GeN6P2Sn
|
A6B2CD
|
[
"Ge",
"N",
"P",
"Sn"
] |
[
0.1,
0.6,
0.2,
0.1
] |
[
15,
15,
32,
50,
7,
7,
7,
7,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2262"
] | 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_4402127456644703654932748
|
4402127456644703654932748379961658974888794153719218815482724777951506645076551832979022659973035054666338775810243179729144873487381273001718429932428058
| 2025-04-16T17:19:41
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 6.968031
| null | null | null | null | null |
CO_1012373302964639904932974
|
10123733029646399049329740762716409246839406132880925137399701222464845635730366820222501556945380594051191250778704535439261029563619239560836157849813390
|
9823253890048065114749128867831156967521939922267439409847392473525896449042208977203721459044878637861079165761335450537440655698593019477875560151953490
|
[
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0,
4.75341,
4.75341
],
[
4.75341,
0,
4.75341
],
[
4.75341,
4.75341,
0
]
] |
[
[
0,
0,
0
],
[
6.7728487044,
4.75341,
4.75341
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[
4.75341,
2.7339712956,
4.75341
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[
4.75341,
6.7728487044,
4.75341
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[
4.75341,
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6.7728487044
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[
4.75341,
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2.7339712956
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[
2.7339712956,
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4.75341
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[
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4.75341
],
[
2.376705,
2.376705,
2.376705
],
[
7.130115,
7.130115,
7.130115
]
] |
[
true,
true,
true
] |
Ga2OSbSi6
|
Ga2OSbSi6
|
A6B2CD
|
[
"Ga",
"O",
"Sb",
"Si"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
51,
14,
14,
14,
14,
14,
14,
8,
31,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_363"
] | 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_4395753034874007745440705
|
4395753034874007745440705757942301227299570450099115960393230265271516647846399623859154199646282274786951949960620887882536858997341043429433301322403485
| 2025-04-16T18:36:02
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 19.394045
| null | null | null | null | null |
CO_9269487445190988541319391
|
9269487445190988541319391686387026849335085451254314123925463110529417394322924591609519963658434642481818748476744179338340435126257110942039367279352449
|
1758826565512244790404902769877627340993404575317914054930538160469431119402529111699945257025534058683542819475590104242499137052878932971061893983873208
|
[
[
0,
4.2109,
4.2109
],
[
4.2109,
0,
4.2109
],
[
4.2109,
4.2109,
0
]
] |
[
[
2.10545,
2.10545,
2.10545
],
[
6.31635,
6.31635,
6.31635
],
[
4.2109,
4.2109,
4.2109
],
[
7.105725313999999,
4.2109,
4.2109
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[
4.2109,
1.3160746859999999,
4.2109
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[
4.2109,
7.105725313999999,
4.2109
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[
4.2109,
4.2109,
7.105725313999999
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[
4.2109,
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1.3160746859999999
],
[
1.3160746859999999,
4.2109,
4.2109
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
HB6Kr2Si
|
B6HKr2Si
|
A6B2CD
|
[
"B",
"H",
"Kr",
"Si"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
36,
36,
14,
5,
5,
5,
5,
5,
5,
1
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_9272"
] | 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_4392629395806530854647483
|
4392629395806530854647483634073842298159880286997842836556128952374468435666513775073726148176648993571371047096313577984136711121743815788797219302564390
| 2025-04-16T20:03:29
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -3.504306
| null | null | null | null | null |
CO_3758168301103068087347400
|
3758168301103068087347400773670593977163992349545375741396562428896909651820014391434960213843763231736342772224786781198867865443385766913495106556490018
|
10708485512597857284335327209402102307554825427073656100995716269094604461231848452969457848270128897768097602164728234373254787654346058333345106100565127
|
[
[
0,
6.02438,
6.02438
],
[
6.02438,
0,
6.02438
],
[
6.02438,
6.02438,
0
]
] |
[
[
0,
0,
0
],
[
8.9821096048,
6.02438,
6.02438
],
[
6.02438,
3.0666503952000004,
6.02438
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[
6.02438,
8.9821096048,
6.02438
],
[
6.02438,
6.02438,
8.9821096048
],
[
6.02438,
6.02438,
3.0666503952000004
],
[
3.0666503952000004,
6.02438,
6.02438
],
[
3.01219,
3.01219,
3.01219
],
[
9.03657,
9.03657,
9.03657
],
[
6.02438,
6.02438,
6.02438
]
] |
[
true,
true,
true
] |
Ba2Ca6SeTl
|
Ba2Ca6SeTl
|
A6B2CD
|
[
"Ba",
"Ca",
"Se",
"Tl"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
81,
20,
20,
20,
20,
20,
20,
56,
56,
34
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_6005"
] | 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_4396758118060598690858598
|
4396758118060598690858598167018443688608665975017362928478823242626852842918072117554020722927442624118216242082020531314946880503763000424444939797432480
| 2025-04-16T19:01:02
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -0.326273
| null | null | null | null | null |
CO_1271672738364461182746482
|
12716727383644611827464829774515547573726442888241621670013373138834280594019066453439267541137731127310229030036161335467707405526335727873407269419261922
|
5719771687922636751901835449513049900585898434636473915403697668655224894797176618570384275894331232605566970431131134849619855600996635517783080605051606
|
[
[
0,
7.9272,
7.9272
],
[
7.9272,
0,
7.9272
],
[
7.9272,
7.9272,
0
]
] |
[
[
0,
0,
0
],
[
7.9272,
7.9272,
7.9272
],
[
12.124335312000001,
7.9272,
7.9272
],
[
7.927200000000001,
3.730064688,
7.9272
],
[
7.9272,
12.124335312000001,
7.927200000000001
],
[
7.927200000000001,
7.927200000000001,
12.124335312000001
],
[
7.9272,
7.9272,
3.730064688
],
[
3.730064688,
7.927200000000001,
7.927200000000001
],
[
3.9636,
3.9636,
3.9636
],
[
11.8908,
11.8908,
11.8908
]
] |
[
true,
true,
true
] |
ArBaCl2Rb6
|
ArBaCl2Rb6
|
A6B2CD
|
[
"Ar",
"Ba",
"Cl",
"Rb"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
18,
56,
37,
37,
37,
37,
37,
37,
17,
17
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_6670"
] | 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_4396933851647411918757080
|
4396933851647411918757080424668200290778290487812982145839650842416269579046920508748907279468347783864148239416339190832813701875011411207587133589955425
| 2025-04-16T21:52:07
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 7.593577
| null | null | null | null | null |
CO_1615653825788208331451374
|
1615653825788208331451374000384228175868809564913308725640603271233228247261271765941046157114546751474214303909894149374992032146903894284578062811713345
|
8905871013152334568397931249173337956539180341793132718839001873892561954993561015864566870637153442002400787278050144182298400613048114036739725407047119
|
[
[
0,
5.43391,
5.43391
],
[
5.43391,
0,
5.43391
],
[
5.43391,
5.43391,
0
]
] |
[
[
8.279105276000001,
5.43391,
5.43391
],
[
5.433910000000001,
2.588714724,
5.43391
],
[
5.43391,
8.279105276000001,
5.433910000000001
],
[
5.433910000000001,
5.433910000000001,
8.279105276000001
],
[
5.43391,
5.43391,
2.588714724
],
[
2.588714724,
5.433910000000001,
5.433910000000001
],
[
2.716955,
2.716955,
2.716955
],
[
8.150865,
8.150865,
8.150865
],
[
5.43391,
5.43391,
5.43391
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Al2PSb6Sn
|
Al2PSb6Sn
|
A6B2CD
|
[
"Al",
"P",
"Sb",
"Sn"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
51,
51,
51,
51,
51,
51,
13,
13,
50,
15
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2249"
] | 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_4397711878928434171176601
|
4397711878928434171176601343116156798611802323999840521260346968848276277735582730660780960549965654683746494978587307799726640172767249876090090232284780
| 2025-04-16T15:45:08
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 10.493841
| null | null | null | null | null |
CO_4728483303386616338168057
|
4728483303386616338168057484862852720018520554164846092172453336687339547672072608237132600231961102898414571749896642805595056271591122428819804262396950
|
9318691027518125488632250294490702491335721480446776018225791083304624662456833302612413594385131715041909226135911407772651426872211765018512231269914921
|
[
[
0,
4.38161,
4.38161
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[
4.38161,
0,
4.38161
],
[
4.38161,
4.38161,
0
]
] |
[
[
0,
0,
0
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[
6.790268649200001,
4.38161,
4.38161
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[
4.38161,
1.9729513508,
4.38161
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[
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[
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[
1.9729513508,
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[
2.190805,
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2.190805
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[
6.572415,
6.572415,
6.572415
],
[
4.38161,
4.38161,
4.38161
]
] |
[
true,
true,
true
] |
CAs2GeP6
|
As2CGeP6
|
A6B2CD
|
[
"As",
"C",
"Ge",
"P"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
6,
15,
15,
15,
15,
15,
15,
33,
33,
32
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_4960"
] | 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_4397138728319630176568695
|
4397138728319630176568695575136851535582738616823768498009298961682152656236481713329800747269048205754226363619565670246868955852503209960147774103593169
| 2025-04-16T17:11:24
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 37.528735
| null | null | null | null | null |
CO_1279310358013001381159625
|
12793103580130013811596256595804885601691386223663594977949908903300823539500612105696384948179006036402356448946266936083425142463634879729539636624815958
|
9036207292151607766880419444678663382199412530352232283390678195875305045657976458016964978260932306793450034764100428746277861950454945067510603531772049
|
[
[
0,
3.763305,
3.763305
],
[
3.763305,
0,
3.763305
],
[
3.763305,
3.763305,
0
]
] |
[
[
3.763305,
3.763305,
3.763305
],
[
1.8816525,
1.8816525,
1.8816525
],
[
5.6449575,
5.6449575,
5.6449575
],
[
0,
0,
0
],
[
5.684095871999999,
3.763305,
3.763305
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[
3.7633049999999995,
1.842514128,
3.763305
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[
3.763305,
5.684095871999999,
3.7633049999999995
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[
3.7633049999999995,
3.7633049999999995,
5.684095871999999
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[
3.763305,
3.763305,
1.842514128
],
[
1.842514128,
3.7633049999999995,
3.7633049999999995
]
] |
[
true,
true,
true
] |
C2AsN6O
|
AsC2N6O
|
A6B2CD
|
[
"As",
"C",
"N",
"O"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
33,
6,
6,
8,
7,
7,
7,
7,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_7354"
] | 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_4397471396055426883566827
|
439747139605542688356682751276916035109493465183309686553964582525330161491964126676231022521991116451215748176041651377254231107530873664973401838048082
| 2025-04-16T18:22:11
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | -0.095861
| null | null | null | null | null |
CO_6554629186509643025843856
|
6554629186509643025843856141851984699408674630052428147504255781944695483984469407238045836943510482736845068569072289164860419265640972086328215484873722
|
13381429197367531030326064040169721020466779683071638394903354231303160193193745528029516104665940835225957334385315058283288875080638047237412873023731547
|
[
[
0,
4.75082,
4.75082
],
[
4.75082,
0,
4.75082
],
[
4.75082,
4.75082,
0
]
] |
[
[
0,
0,
0
],
[
2.37541,
2.37541,
2.37541
],
[
7.12623,
7.12623,
7.12623
],
[
4.75082,
4.75082,
4.75082
],
[
7.284717355200001,
4.75082,
4.75082
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[
4.75082,
2.2169226448,
4.75082
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[
4.75082,
7.284717355200001,
4.75082
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[
4.75082,
4.75082,
7.284717355200001
],
[
4.75082,
4.75082,
2.2169226448
],
[
2.2169226448,
4.75082,
4.75082
]
] |
[
true,
true,
true
] |
AlGa6OSb2
|
AlGa6OSb2
|
A6B2CD
|
[
"Al",
"Ga",
"O",
"Sb"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
8,
51,
51,
13,
31,
31,
31,
31,
31,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_7725"
] | 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_4403251959891894855127509
|
4403251959891894855127509794573554930081188827946616612334689517504710857712559370361760979586248826048710653403450310994606984074089291656860195344721475
| 2025-04-16T21:12:08
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 10.46476
| null | null | null | null | null |
CO_8089248325795113168977701
|
8089248325795113168977701106284276536078807621083814396962544465545332051275371520532075116981524406335351472084614223664406885448301730047503599737618504
|
12492027678300734709838741337729820243222412257005136973177665343865117303960463507078979663773062184264689266068110809994754005607438887139029909501301878
|
[
[
0,
4.833825,
4.833825
],
[
4.833825,
0,
4.833825
],
[
4.833825,
4.833825,
0
]
] |
[
[
0,
0,
0
],
[
4.833825,
4.833825,
4.833825
],
[
7.5514980915,
4.833825,
4.833825
],
[
4.833825,
2.1161519085,
4.833825
],
[
4.833825,
7.5514980915,
4.833825
],
[
4.833825,
4.833825,
7.5514980915
],
[
4.833825,
4.833825,
2.1161519085
],
[
2.1161519085,
4.833825,
4.833825
],
[
2.4169125,
2.4169125,
2.4169125
],
[
7.2507375,
7.2507375,
7.2507375
]
] |
[
true,
true,
true
] |
CGe6SbSi2
|
CGe6SbSi2
|
A6B2CD
|
[
"C",
"Ge",
"Sb",
"Si"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
6,
51,
32,
32,
32,
32,
32,
32,
14,
14
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_9481",
"TrainingSet_5567"
] | 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_4403185943400651235792165
|
440318594340065123579216534520056436475623368409318228246129600953496043172145830687900012498683942108662005593406641575336904724180728791875368826815475
| 2025-04-16T18:54:22
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 18.995085
| null | null | null | null | null |
CO_7429193270352585996848545
|
7429193270352585996848545825940550941830617411851048753630477276487147891073594267096426828741405516379653519504568002025786146890130288894651485129555301
|
5670250902108243641454961436828605899157878988133632219295400840934703819230357575681678919468073558333106034088194804007100964045549474162590220971719552
|
[
[
0,
4.80583,
4.80583
],
[
4.80583,
0,
4.80583
],
[
4.80583,
4.80583,
0
]
] |
[
[
0,
0,
0
],
[
7.139060465000001,
4.80583,
4.80583
],
[
4.80583,
2.472599535,
4.80583
],
[
4.80583,
7.139060465000001,
4.80583
],
[
4.80583,
4.80583,
7.139060465000001
],
[
4.80583,
4.80583,
2.472599535
],
[
2.472599535,
4.80583,
4.80583
],
[
4.80583,
4.80583,
4.80583
],
[
2.402915,
2.402915,
2.402915
],
[
7.208745,
7.208745,
7.208745
]
] |
[
true,
true,
true
] |
GaN2S6Sb
|
GaN2S6Sb
|
A6B2CD
|
[
"Ga",
"N",
"S",
"Sb"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
51,
16,
16,
16,
16,
16,
16,
31,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_99"
] | 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_4399901645703940167658612
|
4399901645703940167658612095975425532180790158318746748916452906979354034165732246859227363279754169647548290800087427363584881564740490227758290158216724
| 2025-04-16T20:47:45
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 11.358175
| null | null | null | null | null |
CO_6696086554964576483515809
|
6696086554964576483515809367716575350714811046123034535493271810589509758315934374446450074089919407023807283063949618589205914845307268391151885760710645
|
5549323069499270683342668689867695716821616911139891671723017018550086175196067231520619260642528968844248476290893620991375863491439772119604335329567641
|
[
[
0,
5.082,
5.082
],
[
5.082,
0,
5.082
],
[
5.082,
5.082,
0
]
] |
[
[
5.082,
5.082,
5.082
],
[
7.71894816,
5.082,
5.082
],
[
5.082,
2.44505184,
5.082
],
[
5.082,
7.71894816,
5.082
],
[
5.082,
5.082,
7.71894816
],
[
5.082,
5.082,
2.44505184
],
[
2.44505184,
5.082,
5.082
],
[
2.541,
2.541,
2.541
],
[
7.622999999999999,
7.622999999999999,
7.622999999999999
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
As6GeSbSi2
|
As6GeSbSi2
|
A6B2CD
|
[
"As",
"Ge",
"Sb",
"Si"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
51,
33,
33,
33,
33,
33,
33,
14,
14,
32
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_3973"
] | 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_4399015825416974579048987
|
4399015825416974579048987760273843896320830188872627612331461825750728374395186004439190252960288246133310458902575249266901362148394765578046508301203209
| 2025-04-16T21:43:16
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 4.765017
| null | null | null | null | null |
CO_3982585380341855981876260
|
3982585380341855981876260031976850620689582159543575897197768026960962190615298344524033964766631249335010654195055574544157323605957171626650456936850851
|
8115118214840421462052797256381013111058512153581073347938246601793476360457846987235471969315473163027360600903868992902131713125519397051805939539641228
|
[
[
0,
7.30885,
7.30885
],
[
7.30885,
0,
7.30885
],
[
7.30885,
7.30885,
0
]
] |
[
[
0,
0,
0
],
[
3.654425,
3.654425,
3.654425
],
[
10.963275,
10.963275,
10.963275
],
[
7.30885,
7.30885,
7.30885
],
[
10.876007330999999,
7.30885,
7.30885
],
[
7.308849999999999,
3.7416926689999994,
7.30885
],
[
7.30885,
10.876007330999999,
7.308849999999999
],
[
7.308849999999999,
7.308849999999999,
10.876007330999999
],
[
7.30885,
7.30885,
3.7416926689999994
],
[
3.7416926689999994,
7.308849999999999,
7.308849999999999
]
] |
[
true,
true,
true
] |
ArCsKr6Sb2
|
ArCsKr6Sb2
|
A6B2CD
|
[
"Ar",
"Cs",
"Kr",
"Sb"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
55,
51,
51,
18,
36,
36,
36,
36,
36,
36
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_9573"
] | 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_4399960552775501014640866
|
4399960552775501014640866640542822851455935944053830944469596705345632910151665525858369681616848124105955546341857139983452904487095983900858926729418793
| 2025-04-16T15:42:40
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 4.191007
| null | null | null | null | null |
CO_9432455768580676616993022
|
9432455768580676616993022567755111998776707401861434467881163278003070809663537453280920742686733857924690804052397744266775519990711286483687000955689185
|
6405974550609247072743141666010120038287527798343040501741493590113975441187316631832939551638279905560349479042686040760093755999267890611647181312296761
|
[
[
0,
6.196985,
6.196985
],
[
6.196985,
0,
6.196985
],
[
6.196985,
6.196985,
0
]
] |
[
[
3.0984925,
3.0984925,
3.0984925
],
[
9.2954775,
9.2954775,
9.2954775
],
[
6.196985,
6.196985,
6.196985
],
[
9.6525477757,
6.196985,
6.196985
],
[
6.196985,
2.7414222243,
6.196985
],
[
6.196985,
9.6525477757,
6.196985
],
[
6.196985,
6.196985,
9.6525477757
],
[
6.196985,
6.196985,
2.7414222243
],
[
2.7414222243,
6.196985,
6.196985
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
AlCs2Mg6Sr
|
AlCs2Mg6Sr
|
A6B2CD
|
[
"Al",
"Cs",
"Mg",
"Sr"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
55,
55,
38,
12,
12,
12,
12,
12,
12,
13
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_5586"
] | 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_4399311669886042516226531
|
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| 2025-04-16T17:13:47
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 29.277641
| null | null | null | null | null |
CO_1963367942285985618844230
|
1963367942285985618844230115193345814722341426224173265077430828275821694239287892257008732260323185136003348732185225154784664674995511484752109995187858
|
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[
0,
0,
0
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[
3.728265,
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3.728265
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] |
[
true,
true,
true
] |
C6As2GeN
|
As2C6GeN
|
A6B2CD
|
[
"As",
"C",
"Ge",
"N"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
6,
6,
6,
6,
6,
6,
33,
33,
32,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2387"
] | 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_4376981391813516612310173
|
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| 2025-04-16T16:04:01
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 11.776744
| null | null | null | null | null |
CO_9445056300701675806312967
|
9445056300701675806312967616500671903113027784597804423274211784969735241778596674199313637181676485499230151326937249585562642369728924728480971196143183
|
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|
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[
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0
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[
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[
0,
0,
0
],
[
4.9633,
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4.9633
]
] |
[
true,
true,
true
] |
AlB2InLi6
|
AlB2InLi6
|
A6B2CD
|
[
"Al",
"B",
"In",
"Li"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
5,
5,
3,
3,
3,
3,
3,
3,
13,
49
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_386"
] | 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_4376041489265718028171239
|
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| 2025-04-16T19:01:02
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 8.427743
| null | null | null | null | null |
CO_1174145545027564520162774
|
11741455450275645201627745333416538965907159686139270102326831798161553126309602655152731294464236310391208808797117372738223782454752210734372522193548831
|
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|
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[
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0,
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[
4.37724,
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0
]
] |
[
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0
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[
2.18862,
2.18862,
2.18862
],
[
6.565859999999999,
6.565859999999999,
6.565859999999999
]
] |
[
true,
true,
true
] |
CAlGa2P6
|
AlCGa2P6
|
A6B2CD
|
[
"Al",
"C",
"Ga",
"P"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
15,
15,
15,
15,
15,
15,
6,
13,
31,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_10057"
] | 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_4373678125056605325178614
|
4373678125056605325178614579716388887177787398380548698407508567801623901390585151683696130566727999786644233394574264140835733563559169004338534623387381
| 2025-04-16T17:44:53
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 20.615364
| null | null | null | null | null |
CO_9866946486614534625027345
|
9866946486614534625027345986682347181287098214660286078667835790619167182721796479111592023621851361941007165920070533066380931953884071649686063573120593
|
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0,
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[
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0
]
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[
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1.91641
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[
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0
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[
3.83282,
3.83282,
1.9730590796
],
[
1.9730590796,
3.83282,
3.83282
]
] |
[
true,
true,
true
] |
AsGaN6S2
|
AsGaN6S2
|
A6B2CD
|
[
"As",
"Ga",
"N",
"S"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
33,
16,
16,
31,
7,
7,
7,
7,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2061"
] | 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_4377618258070922540384306
|
437761825807092254038430627684386092686299205613845851824086103250320934594772275326557609216885725192487846129831822171414694410121349498163529000132394
| 2025-04-16T18:49:16
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 8.620271
| null | null | null | null | null |
CO_1331758700218187516586842
|
13317587002181875165868427537440274622733022092086929532063902306750447219038920389935572994209326321431371194104869689991078582056895443961832808996338006
|
2991488300701709964485820790613466402930271614450331454966721657582259270834131197828549871110411568015310178694646969541905883296494687647348681123689128
|
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[
4.902995,
0,
4.902995
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[
4.902995,
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0
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[
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[
0,
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0
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[
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[
4.902995,
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[
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[
2.4514975,
2.4514975,
2.4514975
],
[
7.354492499999999,
7.354492499999999,
7.354492499999999
]
] |
[
true,
true,
true
] |
CGa2KSi6
|
CGa2KSi6
|
A6B2CD
|
[
"C",
"Ga",
"K",
"Si"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
6,
19,
14,
14,
14,
14,
14,
14,
31,
31
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_5641"
] | 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_4378217501357540128526598
|
437821750135754012852659894468845242747617421238284316615973027291747494569839391486885345699961189931454697979932105699349993780229026672137917618454224
| 2025-04-16T18:34:55
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 14.480414
| null | null | null | null | null |
CO_4968138175401497717621573
|
4968138175401497717621573627235144775370633174182225147289007530292215269219332149719200110212978412101284093660620853345716386631697395612437272490440543
|
9537611055068155575570755306236761852204706393074616890201597799625116310276804065311331632841043566952937050621050489838880297829948315096876024939398567
|
[
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[
4.36089,
0,
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[
4.36089,
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0
]
] |
[
[
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[
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[
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[
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[
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4.36089
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[
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[
0,
0,
0
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[
2.180445,
2.180445,
2.180445
],
[
6.541335,
6.541335,
6.541335
]
] |
[
true,
true,
true
] |
CAsO2P6
|
AsCO2P6
|
A6B2CD
|
[
"As",
"C",
"O",
"P"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
15,
15,
15,
15,
15,
15,
33,
6,
8,
8
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_9494"
] | null |
data/MD/7416/MD_3729522099721817188397416.json
| null | null | null |
{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}
|
PO_4378873585251357919621880
|
4378873585251357919621880244468766363248055961871540005703990201140860469330477538503023122047939520943620570499428712182198403803246171306946659862552672
| 2025-04-16T16:51:20
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 9.342814
| null | null | null | null | null |
CO_1800058119025178438817485
|
1800058119025178438817485701718679420402567911484628411128307015665035236688022235978571518704077800799194990897523252013342576360156199202435403185614276
|
5638923229217805787514231170310844428285437333062958932222389337859086168402125118347958253706833785158281418083620724145077093619921877139343890917343269
|
[
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[
4.891015,
0,
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[
4.891015,
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0
]
] |
[
[
0,
0,
0
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[
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[
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2.6518105127,
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2.6518105127,
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4.891015
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[
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2.4455075
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[
7.336522500000001,
7.336522500000001,
7.336522500000001
],
[
4.891015,
4.891015,
4.891015
]
] |
[
true,
true,
true
] |
Ga2PSbSi6
|
Ga2PSbSi6
|
A6B2CD
|
[
"Ga",
"P",
"Sb",
"Si"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
51,
14,
14,
14,
14,
14,
14,
31,
31,
15
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_5881"
] | 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_4378786608207103970446447
|
4378786608207103970446447951155905070423666763394558901332958377071497543495833339718555696998712178966467080588989157162187254560819525511615416725621831
| 2025-04-16T21:22:14
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 13.435804
| null | null | null | null | null |
CO_9795105142220690940380105
|
9795105142220690940380105860998912489359696146283349608995180296971039851492906158489125099001552350735401296657810254703922599920816666697873893580236105
|
1185637071441763353489223409862491448420281640440096943981317441793479981253702216652510120348999023132708625558058533187195853996145432103963286675153020
|
[
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[
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0,
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[
4.663535,
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0
]
] |
[
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[
4.663535,
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2.273939666
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[
2.273939666,
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4.663535
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[
2.3317675,
2.3317675,
2.3317675
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[
6.995302500000001,
6.995302500000001,
6.995302500000001
],
[
4.663535,
4.663535,
4.663535
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
As2ClMgP6
|
As2ClMgP6
|
A6B2CD
|
[
"As",
"Cl",
"Mg",
"P"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
15,
15,
15,
15,
15,
15,
33,
33,
12,
17
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_3583"
] | 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_4378267632946835789882953
|
4378267632946835789882953550019095665297141705415381920111987678681089107171281382861711857920678558851316335334502202781572161702540629373234617988127734
| 2025-04-17T18:37:27
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 8.692213
| null | null | null | null | null |
CO_1156470810508206248093757
|
1156470810508206248093757854291944197646407333608154870969237397240303490994408176888391538935638543539635373410589596537334106451071971886805367736384243
|
6100478310960349541841230243534283019937674826453525178845350655312240563611294745227415954254705202324132961531428291692886125204152461264906194056924134
|
[
[
0,
4.78364,
4.78364
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[
4.78364,
0,
4.78364
],
[
4.78364,
4.78364,
0
]
] |
[
[
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[
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4.78364
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[
4.78364,
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[
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[
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2.39182
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[
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7.17546,
7.17546
],
[
4.78364,
4.78364,
4.78364
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
AlGe6SSi2
|
AlGe6SSi2
|
A6B2CD
|
[
"Al",
"Ge",
"S",
"Si"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
32,
32,
32,
32,
32,
32,
14,
14,
16,
13
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_1081"
] | 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_4378697972439944243273074
|
4378697972439944243273074340506562154064481802996917657569025221951889904656779377868466933980942762202786855418565591043299793866121462399484183599986573
| 2025-04-16T16:50:51
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.308506
| null | null | null | null | null |
CO_6698289026225537905203011
|
6698289026225537905203011707423299602271569427325460618491081143431471615284708717459176676389041335325808637749052881536688003690610933791603809973958795
|
11381506336159120373753553944356046049406923734361729222494001034472718684044760043833037893411542146570598896288007431038891329087089310581297452052788236
|
[
[
0,
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3.598745
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[
3.598745,
0,
3.598745
],
[
3.598745,
3.598745,
0
]
] |
[
[
3.598745,
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3.598745
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[
1.7993725,
1.7993725,
1.7993725
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[
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5.3981175
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[
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3.598745
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[
3.598745,
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[
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1.8785448900000001
],
[
1.8785448900000001,
3.598745,
3.598745
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
NO6PSi2
|
NO6PSi2
|
A6B2CD
|
[
"N",
"O",
"P",
"Si"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
15,
14,
14,
8,
8,
8,
8,
8,
8,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_11300"
] | 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_4380138430292414128785291
|
4380138430292414128785291405261595710655427965857559936001543711370404846718207915943502774411253231853723245010000889882677047992192390988829105950587408
| 2025-04-16T21:13:01
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.603126
| null | null | null | null | null |
CO_9675329443082282875749687
|
9675329443082282875749687523702031548549701898444527187557371433533029945020262681808299915041021871370066561417214082938209023676286267184380637852087347
|
108187073224150696540241736350637945598424868112886610170141221638766441784081418857200113451046823084415431370002095356587973124232246836513259003110857
|
[
[
0,
6.74536,
6.74536
],
[
6.74536,
0,
6.74536
],
[
6.74536,
6.74536,
0
]
] |
[
[
3.37268,
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3.37268
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[
10.11804,
10.11804,
10.11804
],
[
6.74536,
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6.74536
],
[
0,
0,
0
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[
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6.74536
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[
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[
6.74536,
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6.745359999999999
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[
6.745359999999999,
6.745359999999999,
10.118174907199998
],
[
6.74536,
6.74536,
3.37268
],
[
3.37268,
6.74536,
6.74536
]
] |
[
true,
true,
true
] |
ArBa6MgSr2
|
ArBa6MgSr2
|
A6B2CD
|
[
"Ar",
"Ba",
"Mg",
"Sr"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
38,
38,
12,
18,
56,
56,
56,
56,
56,
56
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_7832"
] | 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_4380755364039596672457906
|
4380755364039596672457906972151373829714306681696342274075324731206207651442887640367672197377493629172841622621230127566873586401940832308930293953593344
| 2025-04-16T16:26:41
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 16.339143
| null | null | null | null | null |
CO_6918211320415707310050311
|
6918211320415707310050311698518177073170360216050268649590005173311426282708478801355728230470865719832074008485641395499872590600510723976857268968389778
|
833087678085443596212538890319356074714805089881012580565622405587924273632855187174613198738470569015445358115694814083343784479556429594732078766739422
|
[
[
0,
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3.523925
],
[
3.523925,
0,
3.523925
],
[
3.523925,
3.523925,
0
]
] |
[
[
0,
0,
0
],
[
1.7619625,
1.7619625,
1.7619625
],
[
5.2858875,
5.2858875,
5.2858875
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[
3.523925,
3.523925,
3.523925
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[
5.388363239,
3.523925,
3.523925
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[
3.523925,
1.6594867610000001,
3.523925
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[
3.523925,
5.388363239,
3.523925
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[
3.523925,
3.523925,
5.388363239
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[
3.523925,
3.523925,
1.6594867610000001
],
[
1.6594867610000001,
3.523925,
3.523925
]
] |
[
true,
true,
true
] |
CAs2N6Si
|
As2CN6Si
|
A6B2CD
|
[
"As",
"C",
"N",
"Si"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
6,
33,
33,
14,
7,
7,
7,
7,
7,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_3843"
] | 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_4380507809220166196583144
|
4380507809220166196583144281192133809247559435667892200765999826916126255670480911013749308768272726498193723869656525687638415177841654943245863337436449
| 2025-04-16T21:12:08
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 6.864866
| null | null | null | null | null |
CO_5617470780669342234865677
|
561747078066934223486567731920016373057432003111232068349856486478991418214551955549996623072786207177114155892942655725825604629916628255085890575821085
|
4751544467638431478623013080603961670710832203348974673451582338288362235337116605384302648228902843454481990999822585861287905787156784842677542172204110
|
[
[
0,
4.419965,
4.419965
],
[
4.419965,
0,
4.419965
],
[
4.419965,
4.419965,
0
]
] |
[
[
2.2099825,
2.2099825,
2.2099825
],
[
6.6299475,
6.6299475,
6.6299475
],
[
6.8107240685,
4.419965,
4.419965
],
[
4.419965,
2.0292059315000004,
4.419965
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[
4.419965,
6.8107240685,
4.419965
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[
4.419965,
4.419965,
6.8107240685
],
[
4.419965,
4.419965,
2.0292059315000004
],
[
2.0292059315000004,
4.419965,
4.419965
],
[
0,
0,
0
],
[
4.419965,
4.419965,
4.419965
]
] |
[
true,
true,
true
] |
CPSb2Si6
|
CPSb2Si6
|
A6B2CD
|
[
"C",
"P",
"Sb",
"Si"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
51,
51,
14,
14,
14,
14,
14,
14,
6,
15
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_7863"
] | 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_4380554915347270701749708
|
4380554915347270701749708711474758683545950217582150054900649206443158855000372165249588810943336567623651314281325379569247537523396303422952485774283673
| 2025-04-16T16:33:27
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 24.143634
| null | null | null | null | null |
CO_5006915279611308558843373
|
5006915279611308558843373128212930094269446441167425421523236006577052865817996354103146076093738295456182405990706070191384257950400266377723858119896826
|
8904023270091385839920999681389529541948820994360157039237727636595460311681627572039828706096482230766588007993922738196814636765906675399780664959704621
|
[
[
0,
4.45662,
4.45662
],
[
4.45662,
0,
4.45662
],
[
4.45662,
4.45662,
0
]
] |
[
[
2.22831,
2.22831,
2.22831
],
[
6.68493,
6.68493,
6.68493
],
[
0,
0,
0
],
[
6.896352052799999,
4.45662,
4.45662
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[
4.45662,
2.0168879472000003,
4.45662
],
[
4.45662,
6.896352052799999,
4.45662
],
[
4.45662,
4.45662,
6.896352052799999
],
[
4.45662,
4.45662,
2.0168879472000003
],
[
2.0168879472000003,
4.45662,
4.45662
],
[
4.45662,
4.45662,
4.45662
]
] |
[
true,
true,
true
] |
B6Be2CaGe
|
B6Be2CaGe
|
A6B2CD
|
[
"B",
"Be",
"Ca",
"Ge"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
4,
4,
32,
5,
5,
5,
5,
5,
5,
20
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"TrainingSet_2027"
] | 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_4381056218356820695889626
|
4381056218356820695889626580771493096728976302509393483763904668808535216361584998124674949364662724055767204841492349063292414577620552857647287487455221
| 2025-04-16T20:28:32
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 6.214214
| null | null | null | null | null |
CO_1074049072605525976557721
|
10740490726055259765577215342009784837720935872161359272986692149487015987557575139223123406591540256765633166643868397744476959317016396266014049542717499
|
6746698534852908210095608666040957478126671300846401309810220018703380371409712569131723264881801865546069046399788654736136644895815442047116059540209749
|
[
[
0,
3.6055,
3.6055
],
[
3.6055,
0,
3.6055
],
[
3.6055,
3.6055,
0
]
] |
[
[
1.80275,
1.80275,
1.80275
],
[
5.408250000000001,
5.408250000000001,
5.408250000000001
],
[
0,
0,
0
],
[
5.43096465,
3.6055,
3.6055
],
[
3.6055,
1.7800353500000001,
3.6055
],
[
3.6055,
5.43096465,
3.6055
],
[
3.6055,
3.6055,
5.43096465
],
[
3.6055,
3.6055,
1.7800353500000001
],
[
1.7800353500000001,
3.6055,
3.6055
],
[
3.6055,
3.6055,
3.6055
]
] |
[
true,
true,
true
] |
NO6S2Si
|
NO6S2Si
|
A6B2CD
|
[
"N",
"O",
"S",
"Si"
] |
[
0.1,
0.6,
0.2,
0.1
] |
[
16,
16,
14,
8,
8,
8,
8,
8,
8,
7
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_2745"
] | 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_4381246853172816289754602
|
4381246853172816289754602248979662016479110453797619533086723493139140943277488573707603046991299500307908627037319907808294722778197370313921629471787922
| 2025-04-16T16:28:27
|
DS_0ady7a8a8n6p_0
| 1
|
VASP 5.2.2
|
DFT-PBE
| null |
[] |
[] | null | null | null | 11.207841
| null | null | null | null | null |
CO_6142773040158457394930612
|
6142773040158457394930612403130149994820531476847070927085117410705592568074475982243068177164365911367437692945842987033906408803770440520616794105248682
|
10182006709609831361575697547409966177906883128704637353468916294877411402934970972863308574538151697631146846419654086827204938760793041157667813055330328
|
[
[
0,
5.43707,
5.43707
],
[
5.43707,
0,
5.43707
],
[
5.43707,
5.43707,
0
]
] |
[
[
8.2569519848,
5.43707,
5.43707
],
[
5.43707,
2.6171880152,
5.43707
],
[
5.43707,
8.2569519848,
5.43707
],
[
5.43707,
5.43707,
8.2569519848
],
[
5.43707,
5.43707,
2.6171880152
],
[
2.6171880152,
5.43707,
5.43707
],
[
0,
0,
0
],
[
5.43707,
5.43707,
5.43707
],
[
2.718535,
2.718535,
2.718535
],
[
8.155605000000001,
8.155605000000001,
8.155605000000001
]
] |
[
true,
true,
true
] |
GeP2Sb6Sn
|
GeP2Sb6Sn
|
A6B2CD
|
[
"Ge",
"P",
"Sb",
"Sn"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
51,
51,
51,
51,
51,
51,
32,
50,
15,
15
] | 10
| 4
| 3
|
[
1,
1,
1
] |
[
"ElpasoliteIIItoVI_6099"
] | 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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