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DS_xnio123pebli_0
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DS_xnio123pebli_0
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data/MD/4528/MD_3813170988627304256764528.json
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PO_1000066120429156606093874
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DS_xnio123pebli_0
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VASP
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PBE
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data/MD/4529/MD_6290851362658298463314529.json
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PO_1000069511091057197518495
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DS_xnio123pebli_0
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VASP
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PBE
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[
true,
true,
true
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F12Mn6
|
F2Mn
|
A2B
|
[
"F",
"Mn"
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[
0.6666666666666666,
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[
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9,
9,
9,
9,
9,
9,
9,
9,
25,
25,
25,
25,
25,
25
] | 18
| 2
| 3
|
[
1,
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1
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[
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[
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data/MD/7145/MD_1085280347057696444307145.json
| null | null | null |
{"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10852803470576964443071451507577269091623752443104712904411914616675482102208806057033805292924630426782467274065065463544604330208641795575287410650133260", "id": "MD_1085280347057696444307145"}
|
PO_1000047957148273352757855
|
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| 2025-04-25T21:50:19
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -56.063372
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CO_9742955345034229585866203
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[
true,
true,
true
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Cr4Te6
|
Cr2Te3
|
A3B2
|
[
"Cr",
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[
0.4,
0.6
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[
24,
24,
24,
24,
52,
52,
52,
52,
52,
52
] | 10
| 2
| 3
|
[
1,
1,
1
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[
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] |
[
"alexandria_id:agm1000007014"
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data/MD/4529/MD_6290851362658298463314529.json
| null | null | null |
{"input": {"ENAUG": 519.424, "ENMAX": 332.10375, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6290851362658298463314529163895854025722083039849771096137585631420434352741580439155203783178776617122376768341265114447701872201299532502991850206086520", "id": "MD_6290851362658298463314529"}
|
PO_1000076135716541839413912
|
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| 2025-04-25T21:54:47
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -27.529451
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[
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[
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[
0.01547566,
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] | false
| null | null | null | null | null | 0.046095
| 0.03751
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CO_6136604499967086900170101
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[
true,
true,
true
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O3Pd3
|
OPd
|
AB
|
[
"O",
"Pd"
] |
[
0.5,
0.5
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[
8,
8,
8,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
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] |
[
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data/MD/9478/MD_4856315457008499571649478.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4856315457008499571649478141796723078173707753460454401887537373731973919807705180990338451282787229907841816247367630033992142133327984999583069587969018", "id": "MD_4856315457008499571649478"}
|
PO_1000093064965266696699274
|
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| 2025-04-25T21:54:48
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -56.445583
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[
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[
-0.00004381,
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] | false
| null | null | null | null | null | 0.006441
| 0.004397
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CO_1259581001069444247192795
|
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[
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[
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8.46130309660955,
2.640857553841315
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] |
[
true,
true,
true
] |
O6Pd6
|
OPd
|
AB
|
[
"O",
"Pd"
] |
[
0.5,
0.5
] |
[
8,
8,
8,
8,
8,
8,
46,
46,
46,
46,
46,
46
] | 12
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_1d__file_alex_go_aaa_001__id_agm1000006533__trajectory_0__frame_28"
] |
[
"alexandria_id:agm1000006533"
] |
data/MD/4896/MD_1036649243195626396734896.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10366492431956263967348966163444274387054552899951448408044841686812703956233256273169917392545193749545398757924880954676440816059184953854136539215138956", "id": "MD_1036649243195626396734896"}
|
PO_1000068802069082408299564
|
10000688020690824082995647469175481192898932597213112846813292445538766852174297408046974179576936726735921268180950777593601291504445145100160657620820477
| 2025-04-25T21:58:58
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -33.673116
|
[
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2.70763177,
0.25212477,
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[
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[
[
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4.58941704
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[
12.32440446,
4.58941704,
9.23609035
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] | false
| null | null | null | null | null | 7.540245
| 4.169169
| null |
CO_2816325904738203294104678
|
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|
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|
[
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[
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15.36435868,
0
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[
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] |
[
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5.38453339044347,
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[
4.473185576848901,
7.678949598161878,
1.4481072858611843
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] |
[
true,
true,
true
] |
Cr2O3
|
Cr2O3
|
A3B2
|
[
"Cr",
"O"
] |
[
0.4,
0.6
] |
[
24,
24,
8,
8,
8
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_1d__file_alex_go_aaa_001__id_agm1000013978__trajectory_0__frame_90"
] |
[
"alexandria_id:agm1000013978"
] |
data/MD/7590/MD_3378657654435855326447590.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 14]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3378657654435855326447590455804480517151965011666844703101618681738375663026846790052582423503287087641207239442572647619473335423359869521649789202426205", "id": "MD_3378657654435855326447590"}
|
PO_1000044357710541147767584
|
1000044357710541147767584312639513024050369530261380409224070807952679221410060477113785345256398005644153586206634030317646413614331290702079764180698106
| 2025-04-25T22:03:21
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -26.242856
|
[
[
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0.00910733,
0.00257607
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[
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[
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] |
[
[
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0
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[
2e-8,
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0
],
[
0,
0,
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]
] | false
| null | null | null | null | null | 0.01007
| 0.009788
| null |
CO_5385554636488640045247174
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|
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|
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[
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0
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[
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] |
[
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[
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[
3.2937760568459034,
5.416718994221255,
1.5690735378278982
]
] |
[
true,
true,
true
] |
S3Sn3
|
SSn
|
AB
|
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data/MD/8632/MD_1155499946940177574898632.json
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DS_xnio123pebli_0
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AB
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PO_1000043794829181400800009
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DS_xnio123pebli_0
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data/MD/7145/MD_1085280347057696444307145.json
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{"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10852803470576964443071451507577269091623752443104712904411914616675482102208806057033805292924630426782467274065065463544604330208641795575287410650133260", "id": "MD_1085280347057696444307145"}
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PO_1000025613665711119443589
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| 2025-04-25T21:33:04
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -50.085136
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0
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[
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CO_1267461486967797492791364
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[
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true
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Bi6P6
|
BiP
|
AB
|
[
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[
0.5,
0.5
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[
83,
83,
83,
83,
83,
83,
15,
15,
15,
15,
15,
15
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| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/2840/MD_8973712764966596965752840.json
| null | null | null |
{"input": {"ENAUG": 342.924, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8973712764966596965752840737538360916673942465978872040344650682636817121802418131253084588678040293004434235384818644712449783057054492289351556832732069", "id": "MD_8973712764966596965752840"}
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PO_1000015206276819731599641
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| 2025-04-25T21:37:35
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -49.805237
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0
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[
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0
]
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[
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0
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[
0.03755485,
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0
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[
0,
0,
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| null | null | null | null | null | 0.073897
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CO_1026542539703675796131407
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1.3464255
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[
5.082291878242991,
7.354894666771209,
4.0392765
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[
true,
true,
true
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Ir4Se6
|
Ir2Se3
|
A3B2
|
[
"Ir",
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[
0.4,
0.6
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[
77,
77,
77,
77,
34,
34,
34,
34,
34,
34
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
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[
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data/MD/3710/MD_1623884074691294366073710.json
| null | null | null |
{"input": {"ENAUG": 446.842, "ENMAX": 264.4175, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1623884074691294366073710996218548862447941595393624046299171594742791631439046613162566636665057619973088655456329181061399338157632852306795238805515015", "id": "MD_1623884074691294366073710"}
|
PO_1000061968285018379613992
|
10000619682850183796139929753813503899653843205410777338716600737921245166654953974909624246141454932415576560496790667928973827096698713509920622621967233
| 2025-04-25T21:37:34
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -21.084422
|
[
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[
-0.0017703,
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0.00036592
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[
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0.00952455,
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0.01307129
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[
0.00541615,
0.01307125,
-0.00327543
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] | false
| null | null | null | null | null | 0.007408
| 0.003518
| null |
CO_1223902352747791263047525
|
12239023527477912630475250539324925191056280369321082458376067102893922577654518903609803224519918167653472377348507381255804999251508857594352731073848946
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[
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[
0,
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[
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2.543583439904773
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] |
[
true,
true,
true
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Cu3Te3
|
CuTe
|
AB
|
[
"Cu",
"Te"
] |
[
0.5,
0.5
] |
[
29,
29,
29,
52,
52,
52
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
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[
"alexandria_id:agm1000015874"
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data/MD/4305/MD_5946050889833595246924305.json
| null | null | null |
{"input": {"ENAUG": 758.233, "ENMAX": 460.75625, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5946050889833595246924305308480558367196377816349023793450024966138134020269687594272209888726970431194533789509473846508987333086131967566930821604930317", "id": "MD_5946050889833595246924305"}
|
PO_1000010129752851769551297
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| 2025-04-25T22:21:23
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -3.852809
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CO_8117212616890634143657766
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MgTe
|
MgTe
|
AB
|
[
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[
0.5,
0.5
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[
12,
52
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| 2
| 3
|
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1
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data/MD/8619/MD_1122970155667355653318619.json
| null | null | null |
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|
PO_1000091971393763157553911
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10000919713937631575539119948632937938515063193753692088657867230183963912897541394636266803006389270958756202721880018478515996880648005229460075929620590
| 2025-04-25T22:25:52
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -18.704814
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CO_4218628912007753718578870
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true
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As2Sn3
|
As2Sn3
|
A3B2
|
[
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[
0.4,
0.6
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[
33,
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50,
50,
50
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| 2
| 3
|
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1
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[
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data/MD/9126/MD_1268840630978774860649126.json
| null | null | null |
{"input": {"ENAUG": 462.758, "ENMAX": 301.3625, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12688406309787748606491260529159519451968998315452388689583144271590133891222510585675611667292884386914304458895586672327502116187704226212591139791993698", "id": "MD_1268840630978774860649126"}
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PO_1000081108210107809919214
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| 2025-04-25T19:00:42
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -113.392094
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[
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CO_4023515891908525833679141
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true,
true,
true
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N8W4
|
N2W
|
A2B
|
[
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"W"
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[
0.6666666666666666,
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[
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7,
7,
7,
7,
7,
7,
7,
74,
74,
74,
74
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| 2
| 3
|
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1,
1
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[
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[
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data/MD/7765/MD_1088296298161711784227765.json
| null | null | null |
{"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 13]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10882962981617117842277658690895328701841748736938972165442840215028487728452190058019368212440541676868990862784634108306539803060368516317152908490126810", "id": "MD_1088296298161711784227765"}
|
PO_1000025849178779213189363
|
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| 2025-04-25T19:00:42
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -17.910811
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0
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[
0,
0,
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] | false
| null | null | null | null | null | 0.003003
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CO_7055902935437448030726543
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[
true,
true,
true
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N2Sb2
|
NSb
|
AB
|
[
"N",
"Sb"
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[
0.5,
0.5
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[
7,
7,
51,
51
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| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/6502/MD_2233418479632559210956502.json
| null | null | null |
{"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 14]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2233418479632559210956502411056434249535288109468301549139127510322725249837306405414000746428248360218570221596417249183706150548811996257438254028035334", "id": "MD_2233418479632559210956502"}
|
PO_1000076526650349269641073
|
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| 2025-04-25T19:25:34
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -44.02153
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[
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CO_5860139339833682689957479
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[
true,
true,
true
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Pb6Se6
|
PbSe
|
AB
|
[
"Pb",
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[
0.5,
0.5
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[
82,
82,
82,
82,
82,
82,
34,
34,
34,
34,
34,
34
] | 12
| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/6932/MD_2793580931305194761726932.json
| null | null | null |
{"input": {"ENAUG": 446.842, "ENMAX": 297.3075, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2793580931305194761726932228352270706110225226382414289710069991806201841855415396824169379186822784599008216864155606756723695441691495974596605748815561", "id": "MD_2793580931305194761726932"}
|
PO_1000009363589377746067813
|
10000093635893777460678138072017973860980070351193118581017518859189242304804032987013256454541447263796885241938807114405729764789554845153598629740705380
| 2025-04-25T19:33:59
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -33.99855
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[
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CO_7534827583414162917234565
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CdS
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data/MD/1880/MD_1255450118287186489921880.json
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PO_1000020957098132223839856
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| 2025-04-25T19:33:59
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DS_xnio123pebli_0
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VASP
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PBE
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O7Sn7
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OSn
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data/MD/2494/MD_3573177659417531116392494.json
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PO_1000064948705829591488327
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| 2025-04-25T19:50:43
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DS_xnio123pebli_0
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N9Nd9
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NNd
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AB
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data/MD/0114/MD_6403666390657652345430114.json
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PO_1000056937445644733979267
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| 2025-04-25T19:50:43
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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P9Tm9
|
PTm
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AB
|
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data/MD/6347/MD_3215301675086442301626347.json
| null | null | null |
{"input": {"ENAUG": 342.924, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3215301675086442301626347583338994437847815513565931673499112274667253833295151791242354115974590618239426144395016255434858132731739939993516954521825113", "id": "MD_3215301675086442301626347"}
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PO_1000021348902521535375586
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| 2025-04-25T16:32:19
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
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CO_9995517396488838652762568
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Cs4Te2
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Cs2Te
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A2B
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data/MD/1346/MD_4751989857804627534691346.json
| null | null | null |
{"input": {"ENAUG": 407.933, "ENMAX": 275.3975, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4751989857804627534691346145748111742478796988007631891759112350587270572040604753846408570121617268361555667447409436337911350219198324845531496277911305", "id": "MD_4751989857804627534691346"}
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PO_1000000322046196505041733
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DS_xnio123pebli_0
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VASP
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PBE
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CO_1242956005647220448114299
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CeTe2
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CeTe2
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A2B
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[
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[
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data/MD/8015/MD_8241394555785959136888015.json
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PO_1000062816286622979595677
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| 2025-04-25T17:04:24
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DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -68.519872
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CO_9009619996553458406419647
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[
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Fe6O6
|
FeO
|
AB
|
[
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[
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0.5
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[
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8
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| 2
| 3
|
[
1,
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1
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[
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[
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data/MD/5013/MD_2477569314207001681355013.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 11]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2477569314207001681355013097707224732721572538081822314511608705339632344245165979400589396567850955661672248195693982640843752328702754797619816279140619", "id": "MD_2477569314207001681355013"}
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PO_1000082831996053532835492
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| 2025-04-25T17:04:24
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -51.301397
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[
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CO_1012068161185189618895839
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[
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true
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Mn4P4
|
MnP
|
AB
|
[
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[
0.5,
0.5
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[
25,
25,
25,
25,
15,
15,
15,
15
] | 8
| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/0512/MD_1158993547485452292980512.json
| null | null | null |
{"input": {"ENAUG": 569.085, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 16]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11589935474854522929805129488947708396666771855067779082818572390450599500122090628154995468173768687718458055954792349914660797965566187927211086726569154", "id": "MD_1158993547485452292980512"}
|
PO_1000097485264611386590521
|
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| 2025-04-25T17:04:24
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -15.199469
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[
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0,
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[
0,
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| null | null | null | null | null | 0.005538
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CO_1088063890274758753439134
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[
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[
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[
true,
true,
true
] |
O2Pd2
|
OPd
|
AB
|
[
"O",
"Pd"
] |
[
0.5,
0.5
] |
[
8,
8,
46,
46
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| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/7590/MD_3378657654435855326447590.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 14]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3378657654435855326447590455804480517151965011666844703101618681738375663026846790052582423503287087641207239442572647619473335423359869521649789202426205", "id": "MD_3378657654435855326447590"}
|
PO_1000044808946219715966496
|
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| 2025-04-25T18:10:34
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -9.817104
|
[
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0.00126509,
0.00098973,
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[
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[
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[
0.00051263,
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[
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[
0.00098824,
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-0.00011458
],
[
0.00080909,
-0.00011459,
0.01771107
]
] | false
| null | null | null | null | null | 0.002324
| 0.001629
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CO_1127855842262309153592789
|
11278558422623091535927897317354295180774667087183407985457499389628396462854517943231389508713454475906134413371295118472013123931138852697923868326279974
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[
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[
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0
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[
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[
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[
true,
true,
true
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I3Sb
|
I3Sb
|
A3B
|
[
"I",
"Sb"
] |
[
0.75,
0.25
] |
[
53,
53,
53,
51
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
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] |
[
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data/MD/3861/MD_5278363028349609800583861.json
| null | null | null |
{"input": {"ENAUG": 380.513, "ENMAX": 219.55875, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5278363028349609800583861760330859729588324736670997913766045912944106659140175466469478716916317613412557043738443390914237181500747056927122557085078803", "id": "MD_5278363028349609800583861"}
|
PO_1000019862607163374788306
|
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| 2025-04-25T18:27:05
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -100.850589
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[
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0.03636419,
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[
0.06424194,
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[
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[
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[
-0.89923289,
-0.98643221,
0.47768039
]
] | false
| null | null | null | null | null | 0.243336
| 0.110206
| null |
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Co2O3
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A3B2
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data/MD/7591/MD_1339236999956634485047591.json
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DS_xnio123pebli_0
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VASP
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PBE
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N18Pd14
|
N9Pd7
|
A9B7
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[
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[
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46,
46,
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46,
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data/MD/6727/MD_9896499142795564955986727.json
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PO_1000050248943270004051435
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| 2025-04-25T20:35:27
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DS_xnio123pebli_0
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VASP
|
PBE
| -32.685567
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Ag6Cl6
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AgCl
|
AB
|
[
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[
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47,
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17,
17,
17,
17,
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|
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data/MD/1652/MD_8790480957135511808061652.json
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{"input": {"ENAUG": 412.496, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8790480957135511808061652897476150851481604757629129540156757530984276545597968019423332111299441044316605441889725915052592585526316804536549352728086853", "id": "MD_8790480957135511808061652"}
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PO_1000078301282626643246902
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| 2025-04-25T20:45:06
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
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CO_5889786235033897839539626
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true,
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true
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Mg6Se6
|
MgSe
|
AB
|
[
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[
0.5,
0.5
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[
12,
12,
12,
12,
12,
12,
34,
34,
34,
34,
34,
34
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/6375/MD_8142673200943531346306375.json
| null | null | null |
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PO_1000058405639061474273228
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| 2025-04-25T14:40:21
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -42.350809
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CO_1335946096239125197626021
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true,
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true
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Er3N3
|
ErN
|
AB
|
[
"Er",
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[
0.5,
0.5
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[
68,
68,
68,
7,
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|
[
1,
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data/MD/6727/MD_9896499142795564955986727.json
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{"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "989649914279556495598672799380992466482936026094553340969507482085476869468828014982860952157652490626908167605235414343794285295590105359868442543875078", "id": "MD_9896499142795564955986727"}
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PO_1000090906413287617364590
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| 2025-04-25T14:40:21
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
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| null | null | null | null | null | 0.008927
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CO_6326898632063473619817576
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true
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Ag8I8
|
AgI
|
AB
|
[
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[
0.5,
0.5
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[
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47,
47,
47,
47,
47,
47,
53,
53,
53,
53,
53,
53,
53,
53
] | 16
| 2
| 3
|
[
1,
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1
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[
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[
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data/MD/0079/MD_2403143294243861658490079.json
| null | null | null |
{"input": {"ENAUG": 412.496, "ENMAX": 312.3075, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2403143294243861658490079042709584575174456646670687122930970472437953701638098914745319726896311856924621970977681536228857174371416852789670430360944260", "id": "MD_2403143294243861658490079"}
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PO_1000000028252990996192398
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| 2025-04-25T15:04:49
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -31.256878
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CO_1053015193429200037714438
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true,
true,
true
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Cu4F4
|
CuF
|
AB
|
[
"Cu",
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[
0.5,
0.5
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[
29,
29,
29,
29,
9,
9,
9,
9
] | 8
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| 3
|
[
1,
1,
1
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[
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[
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data/MD/0555/MD_2096019151860071794820555.json
| null | null | null |
{"input": {"ENAUG": 758.233, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2096019151860071794820555501673388317168452278850514742363734973248851603936467325519771061958055944354611994316486268060315778935118146565744870910683248", "id": "MD_2096019151860071794820555"}
|
PO_1000048668892106939790703
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| 2025-04-25T15:12:58
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -52.646548
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[
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0
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0
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[
0,
0,
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CO_1112099571026970754174945
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true,
true,
true
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Eu3N3
|
EuN
|
AB
|
[
"Eu",
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[
0.5,
0.5
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[
63,
63,
63,
7,
7,
7
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| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/4443/MD_1297186596211645983394443.json
| null | null | null |
{"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12971865962116459833944434477103559085259980445004972158513677356782892885026092238140922586982893347779255801404229525914693301044633143659433346132591391", "id": "MD_1297186596211645983394443"}
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PO_1000044507791167603037610
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| 2025-04-25T15:29:01
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -43.409192
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[
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0
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[
[
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0
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[
-0.00638996,
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0
],
[
0,
0,
-0.03754579
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] | false
| null | null | null | null | null | 0.008445
| 0.005938
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CO_4287505959638994381354108
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true,
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true
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Gd2N2
|
GdN
|
AB
|
[
"Gd",
"N"
] |
[
0.5,
0.5
] |
[
64,
64,
7,
7
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
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[
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data/MD/3382/MD_1127076293863996124233382.json
| null | null | null |
{"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11270762938639961242333826946894224379208073769010284041537728604083985547140646417401190492458172206705640827336513381303013317539518631257594273163339149", "id": "MD_1127076293863996124233382"}
|
PO_1000016436187536910556238
|
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| 2025-04-25T15:37:10
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -7.755816
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[
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0
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[
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0
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[
-0.00006286,
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0
],
[
0,
0,
-0.10556358
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] | false
| null | null | null | null | null | 0.035238
| 0.026609
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CO_1153009175149689324840024
|
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[
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0
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[
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[
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2.324609495663655
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[
true,
true,
true
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ORb2
|
ORb2
|
A2B
|
[
"O",
"Rb"
] |
[
0.3333333333333333,
0.6666666666666666
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[
8,
37,
37
] | 3
| 2
| 3
|
[
1,
1,
1
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[
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] |
[
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data/MD/3887/MD_9968774893621819045723887.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9968774893621819045723887727156766767302476928337912783947096973313309400535451374640210227869993488174857935116871758184626520095510282562722206298382222", "id": "MD_9968774893621819045723887"}
|
PO_1000001456916287712896221
|
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| 2025-04-25T16:00:55
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -7.115866
|
[
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[
0.01062446,
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0.04738417
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[
0.03321908,
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0
]
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[
[
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0
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[
0.06220095,
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0
],
[
0,
0,
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]
] | false
| null | null | null | null | null | 0.049219
| 0.038669
| null |
CO_4687290885073619094190348
|
468729088507361909419034860588241233977263849276374747990057847078734948009056295645362897459478103792233964025582333789517998646553853834514147879886243
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3983487823325794712785381989121583092398922963731548915497135341067183959512388364636700936787185621855467493021259045222755252608325543107961938077506151
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[
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[
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[
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3.517752215
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[
true,
true,
true
] |
K3Tl3
|
KTl
|
AB
|
[
"K",
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] |
[
0.5,
0.5
] |
[
19,
19,
19,
81,
81,
81
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
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] |
[
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] |
data/MD/0919/MD_1053355742108867353550919.json
| null | null | null |
{"input": {"ENAUG": 427.853, "ENMAX": 324.02, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10533557421088673535509197353203222363522788807798706747825981701112108265077650868735375382975027191162755191116723715038851297470167919379418282820309255", "id": "MD_1053355742108867353550919"}
|
PO_1000039086858482534588088
|
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| 2025-04-25T16:00:55
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -14.007911
|
[
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[
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[
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0
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[
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0
],
[
0,
0,
0.01023761
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] | false
| null | null | null | null | null | 0.011639
| 0.008989
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CO_8888692234294858783410721
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[
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[
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] |
[
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] |
[
true,
true,
true
] |
K4S2
|
K2S
|
A2B
|
[
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[
0.6666666666666666,
0.3333333333333333
] |
[
19,
19,
19,
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16,
16
] | 6
| 2
| 3
|
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1
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[
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] |
[
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data/MD/2517/MD_7258467924205253840362517.json
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DS_xnio123pebli_0
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VASP
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K4Tl4
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KTl
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AB
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data/MD/7294/MD_8700341396992231207797294.json
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PO_1000062528846337336284389
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DS_xnio123pebli_0
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VASP
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La2Tl6
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LaTl3
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A3B
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data/MD/0601/MD_9824550517445121156920601.json
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PO_1000014147542479349675463
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| 2025-04-25T17:12:33
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DS_xnio123pebli_0
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VASP
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PBE
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OsS4
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OsS4
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A4B
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data/MD/1270/MD_1098813000580670394931270.json
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PO_1000068730731231393946697
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| 2025-04-25T17:20:29
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DS_xnio123pebli_0
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VASP
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PBE
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CO_7936496257748636358649167
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La4P4
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LaP
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AB
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data/MD/8550/MD_6170324120190874715228550.json
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PO_1000050145077551031233651
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| 2025-04-25T17:37:22
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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CO_6872961597027281452833050
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true
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Cd3O3
|
CdO
|
AB
|
[
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[
0.5,
0.5
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[
48,
48,
48,
8,
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8
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| 2
| 3
|
[
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1
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data/MD/9826/MD_3088125239903230341779826.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "308812523990323034177982617874022409526477346222623360879944590944091312380166157932711899827116447518008316160351787934761556746142836374963743719610599", "id": "MD_3088125239903230341779826"}
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PO_1000093058752966652987009
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| 2025-04-25T17:37:22
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -39.603786
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CO_1311732215119969370595977
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true
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Mn2O4
|
MnO2
|
A2B
|
[
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DS_xnio123pebli_0
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N8Pd10
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N4Pd5
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A5B4
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DS_xnio123pebli_0
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PO_1000296558721225432790588
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| 2025-04-25T21:19:37
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
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CO_2307001123090850653381290
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Hg2Te2
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HgTe
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AB
|
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[
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52,
52
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1
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data/MD/0360/MD_1228924300147735101430360.json
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PO_1000205549428504098074142
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| 2025-04-25T21:28:31
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -15.650346
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CO_1772571733884169280172510
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true
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Cu3I3
|
CuI
|
AB
|
[
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[
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0.5
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[
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29,
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53,
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53
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data/MD/9618/MD_1076402210718097717209618.json
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PO_1000275740038207781920343
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| 2025-04-25T22:25:56
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -24.451322
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[
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CO_8347388418836982185727470
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true
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N2Nd2
|
NNd
|
AB
|
[
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[
0.5,
0.5
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[
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7,
60,
60
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| 2
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|
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1,
1,
1
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[
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data/MD/1113/MD_2530163688507101858401113.json
| null | null | null |
{"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 11]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2530163688507101858401113606963503539273315468959052160910477167665238242356242598941829842615312280324450025114162844272206901699087443038324734659231854", "id": "MD_2530163688507101858401113"}
|
PO_1000243716909715225684739
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| 2025-04-25T22:25:55
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -76.044355
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0
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0
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[
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0,
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CO_5023352251690029375413084
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true,
true
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N6Tm6
|
NTm
|
AB
|
[
"N",
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[
0.5,
0.5
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[
7,
7,
7,
7,
7,
7,
69,
69,
69,
69,
69,
69
] | 12
| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/0114/MD_6403666390657652345430114.json
| null | null | null |
{"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6403666390657652345430114105768939151526238421585113263260928844220467176686914219112784510445808251605190071090823428440154797946794840201454386373626571", "id": "MD_6403666390657652345430114"}
|
PO_1000276945399655617867045
|
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| 2025-04-25T22:25:56
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -70.078436
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[
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CO_9568063629919615221984015
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[
true,
true,
true
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N5Nd5
|
NNd
|
AB
|
[
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"Nd"
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[
0.5,
0.5
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[
7,
7,
7,
7,
7,
60,
60,
60,
60,
60
] | 10
| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/5257/MD_1301650015739833034695257.json
| null | null | null |
{"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "13016500157398330346952579677135394819237436499340318525212684716772884062307946767534653247546188803630456267657096435084665444507606338157060112073875684", "id": "MD_1301650015739833034695257"}
|
PO_1000275830236382167356828
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| 2025-04-25T20:45:13
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -28.654837
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[
0.0018537,
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| null | null | null | null | null | 0.011246
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CO_8307822618299052312011528
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I8Rh2
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I4Rh
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A4B
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[
53,
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45,
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| 2
| 3
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data/MD/5672/MD_1073031246077896444115672.json
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PO_1000208804511991887012903
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| 2025-04-25T20:45:18
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DS_xnio123pebli_0
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VASP
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PBE
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O3Ta2
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O3Ta2
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A3B2
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[
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[
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0.4
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[
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| 2
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data/MD/9478/MD_4856315457008499571649478.json
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PO_1000212943014948586761973
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| 2025-04-25T20:45:15
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DS_xnio123pebli_0
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VASP
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PBE
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Ag4I4
|
AgI
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AB
|
[
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[
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[
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data/MD/4484/MD_7257508756993982060604484.json
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PO_1000298624474504518857586
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| 2025-04-25T20:16:05
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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CO_5058822994540431200273861
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BeTl2
|
BeTl2
|
A2B
|
[
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[
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[
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81,
81
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data/MD/8181/MD_7661458286179466631598181.json
| null | null | null |
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PO_1000293926855138993763424
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| 2025-04-25T20:35:27
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -41.948547
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[
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CO_9834336358782385102786598
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true
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Cu6Te6
|
CuTe
|
AB
|
[
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[
0.5,
0.5
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[
29,
29,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52
] | 12
| 2
| 3
|
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1
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[
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[
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data/MD/5125/MD_7099466985363244501645125.json
| null | null | null |
{"input": {"ENAUG": 758.233, "ENMAX": 460.75625, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7099466985363244501645125868658140060467989692619769798978790063006345438608000489666800123678824843066732885234974223550279126978204773544524643379150766", "id": "MD_7099466985363244501645125"}
|
PO_1000264600600375131341740
|
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| 2025-04-25T20:45:06
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -85.14737
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[
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CO_8571305959577572320896250
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true,
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true
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O6V6
|
OV
|
AB
|
[
"O",
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[
0.5,
0.5
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[
8,
8,
8,
8,
8,
8,
23,
23,
23,
23,
23,
23
] | 12
| 2
| 3
|
[
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1
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[
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[
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data/MD/5013/MD_2477569314207001681355013.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 11]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2477569314207001681355013097707224732721572538081822314511608705339632344245165979400589396567850955661672248195693982640843752328702754797619816279140619", "id": "MD_2477569314207001681355013"}
|
PO_1000235805652122617580323
|
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| 2025-04-25T14:48:34
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -45.307422
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[
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PO_1000241963554891436961497
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DS_xnio123pebli_0
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VASP
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PBE
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O6V6
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OV
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AB
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data/MD/9826/MD_3088125239903230341779826.json
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PO_1000289538928482724272172
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DS_xnio123pebli_0
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VASP
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PBE
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I4V
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I4V
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A4B
|
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[
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[
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data/MD/1902/MD_1166073948246713819291902.json
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PO_1000258764638499304984883
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| 2025-04-25T15:04:49
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -20.739686
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CO_7372293381649957861636484
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Ag3P3
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AgP
|
AB
|
[
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[
0.5,
0.5
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[
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47,
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15,
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[
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data/MD/2839/MD_3782427786239509374792839.json
| null | null | null |
{"input": {"ENAUG": 412.496, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "378242778623950937479283984816585366801364222378156677519363921874119075432242816041509296487074959473694958808102541577222457414173088260694008696064001", "id": "MD_3782427786239509374792839"}
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PO_1000236894577219894261908
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| 2025-04-25T15:37:10
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -48.944647
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[
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CO_1206218924312414199962298
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Mn3O4
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Mn3O4
|
A4B3
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data/MD/9826/MD_3088125239903230341779826.json
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PO_1000206846910274883378277
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| 2025-04-25T15:53:06
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DS_xnio123pebli_0
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VASP
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PBE
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true
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Nd2S3
|
Nd2S3
|
A3B2
|
[
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[
0.4,
0.6
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[
60,
60,
16,
16,
16
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| 2
| 3
|
[
1,
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1
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[
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[
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data/MD/4395/MD_5368280440984093623414395.json
| null | null | null |
{"input": {"ENAUG": 335.092, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5368280440984093623414395503506409638632336436451361540723535619924111769178628141296724554739868022883138307491231510981459905429595107276276213407295253", "id": "MD_5368280440984093623414395"}
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PO_1000239184865406652793738
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| 2025-04-25T15:53:06
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -44.212631
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CO_1316296186324969926601719
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[
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true
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Lu4P4
|
LuP
|
AB
|
[
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[
0.5,
0.5
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[
71,
71,
71,
71,
15,
15,
15,
15
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| 2
| 3
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1,
1
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[
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[
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data/MD/1499/MD_2630369652285576631661499.json
| null | null | null |
{"input": {"ENAUG": 342.924, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "263036965228557663166149962984170328784770178156424162570447542628144024566772846893474092434116135975583367450023637067938449048256520968226963986393716", "id": "MD_2630369652285576631661499"}
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PO_1000284945824070398072353
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| 2025-04-25T16:08:38
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -31.290632
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CO_1043406614699262287912833
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true,
true,
true
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Pt3Se4
|
Pt3Se4
|
A4B3
|
[
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[
0.42857142857142855,
0.5714285714285714
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[
78,
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78,
34,
34,
34,
34
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| 2
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|
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1
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[
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[
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data/MD/7392/MD_4503039341036354811077392.json
| null | null | null |
{"input": {"ENAUG": 446.842, "ENMAX": 287.85375, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4503039341036354811077392289618992256619421663104770764369463390283261036634416747771072654895648262065635181259979597896458487487026175837235469315735621", "id": "MD_4503039341036354811077392"}
|
PO_1000214191240900545801785
|
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| 2025-04-25T17:45:36
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -7.556923
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0
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[
0,
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| null | null | null | null | null | 0.00463
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CO_4661762667320490510926299
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true,
true,
true
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SmTl3
|
SmTl3
|
A3B
|
[
"Sm",
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] |
[
0.25,
0.75
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[
62,
81,
81,
81
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
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[
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] |
data/MD/8227/MD_7704636905131592907848227.json
| null | null | null |
{"input": {"ENAUG": 395.511, "ENMAX": 296.32875, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7704636905131592907848227427469826789859670477489798351874087757395316141188092407031810737476193615228860114576349953233495280988844931432195712554242952", "id": "MD_7704636905131592907848227"}
|
PO_1000236342312140679009187
|
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| 2025-04-25T21:54:45
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -72.705534
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[
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[
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CO_1222536903462631037846229
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[
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[
true,
true,
true
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Cr5P5
|
CrP
|
AB
|
[
"Cr",
"P"
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[
0.5,
0.5
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[
24,
24,
24,
24,
24,
15,
15,
15,
15,
15
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
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] |
[
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] |
data/MD/8189/MD_3712147377113843845168189.json
| null | null | null |
{"input": {"ENAUG": 519.424, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 14]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3712147377113843845168189845744175515919772084628151777875756227443946982874136154138929104095165952224357292277320317405702545607598914647664545831024803", "id": "MD_3712147377113843845168189"}
|
PO_1000207147029737822130523
|
10002071470297378221305237058841778596568357992366130367026262695509807795059788107173607934706013033113514876384551945186305790690740622655019933676757718
| 2025-04-25T21:54:49
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -8.793474
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[
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In2Tl2
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InTl
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AB
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DS_xnio123pebli_0
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Cr2O4
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PO_1000234447325616373853303
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| 2025-04-25T22:08:25
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DS_xnio123pebli_0
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S9Ta9
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STa
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AB
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data/MD/8542/MD_5250740565692970541898542.json
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PO_1000234470519542399269958
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| 2025-04-25T22:12:48
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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Au6N2
|
Au3N
|
A3B
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[
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[
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data/MD/7765/MD_1088296298161711784227765.json
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PO_1000298293516109934174531
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| 2025-04-25T18:52:16
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DS_xnio123pebli_0
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VASP
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PBE
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CO_7512318183818028045497127
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N4Re2
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N2Re
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A2B
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[
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[
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data/MD/1113/MD_2530163688507101858401113.json
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PO_1000246120074119033594835
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| 2025-04-25T18:52:16
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -90.661665
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data/MD/0406/MD_8193458046345982535600406.json
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PO_1000258896822134484238845
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DS_xnio123pebli_0
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VASP
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Gd6P6
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GdP
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AB
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data/MD/2998/MD_5693162835980118813892998.json
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PO_1000222582266399409641438
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DS_xnio123pebli_0
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S3V3
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SV
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AB
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data/MD/8307/MD_1001287062106831903028307.json
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PO_1000245670583726397653709
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| 2025-04-25T19:25:34
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DS_xnio123pebli_0
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VASP
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PBE
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Sm2Tl6
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SmTl3
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A3B
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data/MD/5466/MD_4936142538044268102715466.json
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PO_1000282209553610833499561
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| 2025-04-25T19:33:59
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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CO_3201937774424832278592548
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Ag6Te9
|
Ag2Te3
|
A3B2
|
[
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[
0.4,
0.6
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[
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52,
52,
52,
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[
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data/MD/0079/MD_2403143294243861658490079.json
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PO_1000221349127395253292895
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| 2025-04-25T19:42:28
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -83.103863
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DS_xnio123pebli_0
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data/MD/7591/MD_1339236999956634485047591.json
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DS_xnio123pebli_0
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Mo6P12
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MoP2
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data/MD/2999/MD_3663680441838096468572999.json
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| 2025-04-25T16:24:24
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DS_xnio123pebli_0
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VASP
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Nd3P3
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NdP
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AB
|
[
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[
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| 2
| 3
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data/MD/2840/MD_8973712764966596965752840.json
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PO_1000249163462763025542627
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| 2025-04-25T16:56:35
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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Dy2F6
|
DyF3
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A3B
|
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data/MD/6264/MD_5697116846768743330846264.json
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PO_1000253203810562552465143
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| 2025-04-25T18:02:23
|
DS_xnio123pebli_0
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VASP
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PBE
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CO_1267375804686502246732525
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true
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As4Tb4
|
AsTb
|
AB
|
[
"As",
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[
0.5,
0.5
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[
33,
33,
33,
33,
65,
65,
65,
65
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/3240/MD_1288562502520882854873240.json
| null | null | null |
{"input": {"ENAUG": 462.758, "ENMAX": 260.85, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12885625025208828548732407812722294732607973053726281117387365421538574620504631437913032951477429206051858661324789407697975200587518016326708667145944788", "id": "MD_1288562502520882854873240"}
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PO_1000215937123254796642400
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| 2025-04-25T18:27:05
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -40.763763
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CO_3479633394759317977447938
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true,
true
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Mg6Se6
|
MgSe
|
AB
|
[
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[
0.5,
0.5
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[
12,
12,
12,
12,
12,
12,
34,
34,
34,
34,
34,
34
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| 2
| 3
|
[
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1
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[
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[
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data/MD/6375/MD_8142673200943531346306375.json
| null | null | null |
{"input": {"ENAUG": 458.128, "ENMAX": 331.9675, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8142673200943531346306375661425745562310663582845959278432287484491728552623649728457740202222807007186808731354320815882632676806013972046780204429740139", "id": "MD_8142673200943531346306375"}
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PO_1000285021098130606969636
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| 2025-04-25T18:27:05
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -55.015459
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[
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CO_9474871313797061750030098
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[
true,
true,
true
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Ca6S6
|
CaS
|
AB
|
[
"Ca",
"S"
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[
0.5,
0.5
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[
20,
20,
20,
20,
20,
20,
16,
16,
16,
16,
16,
16
] | 12
| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/5313/MD_3658046316855646882515313.json
| null | null | null |
{"input": {"ENAUG": 420.852, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 3]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3658046316855646882515313876164065510317982261171082935447673840904176245656691268860204522841457022564249274005001561439608914666549269927508621224177392", "id": "MD_3658046316855646882515313"}
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PO_1000265284880226451005875
|
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| 2025-04-25T18:44:04
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -30.568046
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[
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[
0.20651825,
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CO_6499385924425104565732700
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[
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[
true,
true,
true
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F4Fe2
|
F2Fe
|
A2B
|
[
"F",
"Fe"
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[
0.6666666666666666,
0.3333333333333333
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[
9,
9,
9,
9,
26,
26
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
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] |
[
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data/MD/1464/MD_1293771470260456810261464.json
| null | null | null |
{"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12937714702604568102614641519264576355481586707462775821566302645196818534984200099674063868404349376625708120015324306589714751111416399189493383310316897", "id": "MD_1293771470260456810261464"}
|
PO_1000144159187430543772023
|
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| 2025-04-25T21:54:47
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -13.299015
|
[
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0
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0
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[
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0
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[
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0
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[
0,
0,
-0.7181357
]
] | false
| null | null | null | null | null | 0.445302
| 0.297596
| null |
CO_6357792252187587980797129
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|
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0
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[
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[
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0
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1.393950305
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] |
[
true,
true,
true
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O2Pd
|
O2Pd
|
A2B
|
[
"O",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
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[
8,
8,
46
] | 3
| 2
| 3
|
[
1,
1,
1
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[
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] |
[
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data/MD/7590/MD_3378657654435855326447590.json
| null | null | null |
{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 14]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3378657654435855326447590455804480517151965011666844703101618681738375663026846790052582423503287087641207239442572647619473335423359869521649789202426205", "id": "MD_3378657654435855326447590"}
|
PO_1000167417415028716700185
|
10001674174150287167001859214445327861296798992770580133606778093311222743308245365576241489728185064735376298782327852245317704774339276010906917127742191
| 2025-04-25T22:03:18
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -16.753169
|
[
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0
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0
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[
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0
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[
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0
]
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[
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0
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[
0.00557421,
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0
],
[
0,
0,
-0.01141895
]
] | false
| null | null | null | null | null | 0.009115
| 0.005951
| null |
CO_7550918403951114699081350
|
7550918403951114699081350332240855837648612839283054046451239621489730721027901274038012795082883266901332621424030306863039387575279737147678479088857239
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|
[
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[
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0
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[
0,
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3.70365197
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] |
[
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[
4.696887941191292,
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]
] |
[
true,
true,
true
] |
In2N2
|
InN
|
AB
|
[
"In",
"N"
] |
[
0.5,
0.5
] |
[
49,
49,
7,
7
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_1d__file_alex_go_aaa_001__id_agm1000013840__trajectory_0__frame_9"
] |
[
"alexandria_id:agm1000013840"
] |
data/MD/6727/MD_9896499142795564955986727.json
| null | null | null |
{"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "989649914279556495598672799380992466482936026094553340969507482085476869468828014982860952157652490626908167605235414343794285295590105359868442543875078", "id": "MD_9896499142795564955986727"}
|
PO_1000187268958756816724455
|
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| 2025-04-25T22:12:48
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -31.679686
|
[
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0.15240765,
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0.04358461,
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[
0.00122868,
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0.0266155
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[
-0.11688841,
-0.35844182,
-0.05452031
],
[
0.02382181,
0.27200657,
-0.07827096
]
] |
[
[
0.04867568,
0.40652454,
0.06065438
],
[
0.40652454,
0.34548415,
0.08659917
],
[
0.0606544,
0.08659917,
-0.35626397
]
] | false
| null | null | null | null | null | 0.380941
| 0.207039
| null |
CO_1307840512030193505907136
|
13078405120301935059071366612091263788956885902220847716297108157790311044221241148520302110029402130515038175605803576403979834349231454980733863650744492
|
6069534283287276356555414533780118131546772195085509307344878757839919138836380858728656670275939164569638812908121056675712747584890396579981456711152145
|
[
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0,
0
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[
-8.82555284,
15.28630592,
0
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[
0,
0,
6.96162735
]
] |
[
[
4.904007044096516,
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5.582759541062832
],
[
1.2360594492961212,
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[
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3.9241631018537175,
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[
7.579277901547109,
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5.624986405614633
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[
5.611527874542175,
6.441603914359418,
2.139543248426883
]
] |
[
true,
true,
true
] |
I8Mn2
|
I4Mn
|
A4B
|
[
"I",
"Mn"
] |
[
0.8,
0.2
] |
[
53,
53,
53,
53,
53,
53,
53,
53,
25,
25
] | 10
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_1d__file_alex_go_aaa_001__id_agm1000014606__trajectory_1__frame_81"
] |
[
"alexandria_id:agm1000014606"
] |
data/MD/6989/MD_4734951023399457678916989.json
| null | null | null |
{"input": {"ENAUG": 569.085, "ENMAX": 337.33125, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4734951023399457678916989815034482873166425641652528575479986325291343268727115606002296891011190972525616321125954417412712434609759658611178850083298420", "id": "MD_4734951023399457678916989"}
|
PO_1000105040661650486236528
|
10001050406616504862365287915011626814363213775807717805382401453705627745500821615498181628550634476430954719887313438624263482828162628458938418859181749
| 2025-04-25T22:25:52
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -18.70484
|
[
[
0.00462941,
0.00107356,
-0.00035272
],
[
-0.00406448,
0.00478364,
0.00269964
],
[
0.00012092,
-0.00209444,
0.00007944
],
[
0.00738624,
-0.00319262,
-0.00018162
],
[
-0.00807209,
-0.00057013,
-0.00224474
]
] |
[
[
-0.1950944,
0.01962588,
0.02011785
],
[
0.01962586,
-0.25535354,
-0.01711034
],
[
0.02011785,
-0.01711034,
-0.00521418
]
] | false
| null | null | null | null | null | 0.008398
| 0.006029
| null |
CO_7258520109601412481702681
|
7258520109601412481702681202724157266337462222171260870929151705022584676855099419271774521459495922572210415036735025770995247874736900248871737867170696
|
11519838160747461381028191992504790260756168107653597235726919213775392238041571105082339839234877670169134079391276380548588959564191194282118494132301979
|
[
[
20.10171724,
0,
0
],
[
-10.05085862,
17.40859779,
0
],
[
0,
0,
3.63239599
]
] |
[
[
6.429650849173993,
11.576956724483637,
0.25864341248143374
],
[
6.213659103533226,
5.735448117567942,
0.24581440735207202
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[
4.995800584891275,
10.495816997224988,
2.0750486719966235
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[
4.861542622565521,
6.919141198063567,
2.062179201975933
],
[
2.6264933898359857,
8.794131437659871,
2.077992619974639
]
] |
[
true,
true,
true
] |
As2Sn3
|
As2Sn3
|
A3B2
|
[
"As",
"Sn"
] |
[
0.4,
0.6
] |
[
33,
33,
50,
50,
50
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_1d__file_alex_go_aaa_001__id_agm1000012973__trajectory_0__frame_215"
] |
[
"alexandria_id:agm1000012973"
] |
data/MD/9126/MD_1268840630978774860649126.json
| null | null | null |
{"input": {"ENAUG": 462.758, "ENMAX": 301.3625, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12688406309787748606491260529159519451968998315452388689583144271590133891222510585675611667292884386914304458895586672327502116187704226212591139791993698", "id": "MD_1268840630978774860649126"}
|
PO_1000148934741572047507198
|
10001489347415720475071985636551059488183875377740743802282029269187435392481239234121392345390409177552457506789279270023590399305507745661048985909754236
| 2025-04-25T20:51:40
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -27.582676
|
[
[
-0.00264882,
0.00126906,
-0.000633
],
[
-0.00063793,
-0.00324628,
-0.00004368
],
[
-0.00275169,
0.00300565,
0.00051659
],
[
0.00080795,
0.00014948,
-0.00060504
],
[
-0.0028087,
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0.00097047
],
[
-0.00184458,
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-0.00062541
],
[
0.00068838,
-0.00024386,
0.00088344
],
[
0.00232946,
0.00214809,
-0.00038362
],
[
0.00214065,
-0.00113329,
-0.00029639
],
[
0.00163887,
0.00096382,
0.00039573
],
[
-0.00017227,
-0.00010247,
0.00002971
],
[
0.00325869,
-0.00138936,
-0.00020879
]
] |
[
[
-0.57012285,
-0.00343323,
0.00071725
],
[
-0.00343323,
-0.57318343,
-0.00259083
],
[
0.00071726,
-0.00259085,
-0.07669637
]
] | false
| null | null | null | null | null | 0.004108
| 0.002425
| null |
CO_1436965812835470802115813
|
1436965812835470802115813205352142417071023512305263215050338625977892901663287894259420492201453057096998661427560575938815291291910208060322916963142883
|
11013857692255715258997989388057432425238750421984172511171671819765341336460170465992696040859418422436909826093754245533217437885735706606750457964719964
|
[
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19.58800192,
0,
0
],
[
-9.79400096,
16.96370727,
0
],
[
0,
0,
4.55540592
]
] |
[
[
7.4991025834959295,
8.996513853493802,
1.3911353718907633
],
[
3.148627924465945,
10.479273167986074,
4.422604767795614
],
[
4.0434859103591965,
5.968512292610455,
2.9128852100361935
],
[
2.2934143894786114,
7.967126240225408,
3.6633595907448386
],
[
6.646188973754031,
6.4845045013990985,
2.1528936297254258
],
[
5.750319267561612,
10.993108271758263,
0.633044716916352
],
[
4.004569937244685,
12.98114958881719,
0.2543749143161616
],
[
1.4458134376174563,
5.460732214511218,
3.2851673313472416
],
[
9.238779339397627,
7.0026965637465155,
1.7646536481522623
],
[
5.792659517231769,
3.9821251066474264,
2.5462870964618256
],
[
8.34599533114767,
11.50311873808936,
1.0143345612314305
],
[
0.5550489523654463,
9.963383080715195,
4.033337542187492
]
] |
[
true,
true,
true
] |
Au6I6
|
AuI
|
AB
|
[
"Au",
"I"
] |
[
0.5,
0.5
] |
[
79,
79,
79,
79,
79,
79,
53,
53,
53,
53,
53,
53
] | 12
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018682__trajectory_2__frame_0"
] |
[
"alexandria_id:agm1000018682"
] |
data/MD/8358/MD_2318447488559494879618358.json
| null | null | null |
{"input": {"ENAUG": 370.139, "ENMAX": 287.435, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2318447488559494879618358518986962313574202987874282509093953985072091064956682500093553555555228494911768240247853038193879500648953199355003562488184816", "id": "MD_2318447488559494879618358"}
|
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