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DS_xnio123pebli_0
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DS_xnio123pebli_0
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O14Pb14
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OPb
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data/MD/4603/MD_1204640956009469336054603.json
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{"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12046409560094693360546031378026804631473136040283839797599423036369156139992571846141701746455622146570388424255909592355935607097796441314377468742001272", "id": "MD_1204640956009469336054603"}
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PO_1000458801041966569235022
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| 2025-04-25T21:46:12
|
DS_xnio123pebli_0
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VASP
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PBE
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As5Sc5
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AB
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data/MD/0067/MD_2788398528373549518770067.json
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{"input": {"ENAUG": 462.758, "ENMAX": 278.33, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2788398528373549518770067123034978153795510820742509486844749472044279515192226421841667964010895764235749378955355882538225404646270801225959015794374654", "id": "MD_2788398528373549518770067"}
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PO_1000400948499002313780711
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| 2025-04-25T21:50:23
|
DS_xnio123pebli_0
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VASP
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PBE
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Cr9N9
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CrN
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AB
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data/MD/5257/MD_1301650015739833034695257.json
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PO_1000400585684033173090245
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| 2025-04-25T18:52:16
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DS_xnio123pebli_0
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N4Re2
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N2Re
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A2B
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data/MD/6727/MD_9896499142795564955986727.json
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PO_1000447859739456740355920
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| 2025-04-25T19:09:10
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DS_xnio123pebli_0
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VASP
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PBE
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Hg6P4
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Hg3P2
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A3B2
|
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| 2
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data/MD/7118/MD_9307097249532366255237118.json
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PO_1000437512270558131015658
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| 2025-04-25T19:09:10
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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Rb4Tl4
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RbTl
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AB
|
[
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[
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[
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data/MD/6568/MD_8963621816337972360356568.json
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PO_1000407150832154133573151
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| 2025-04-25T19:16:59
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -25.892599
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S2V2
|
SV
|
AB
|
[
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[
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[
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23,
23
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| 2
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|
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1
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data/MD/0437/MD_1154658410393699839240437.json
| null | null | null |
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PO_1000453525146816837039356
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| 2025-04-25T19:16:59
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -30.898496
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CO_3529256095882937237755303
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data/MD/0245/MD_6635442788098274914490245.json
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PO_1000442419584434606478374
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| 2025-04-25T19:25:34
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DS_xnio123pebli_0
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VASP
|
PBE
| -55.598028
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Se6Ti4
|
Se3Ti2
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A3B2
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[
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[
34,
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34,
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34,
22,
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| 2
| 3
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data/MD/0575/MD_3992812338598067647330575.json
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PO_1000435211976682407640668
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| 2025-04-25T19:33:59
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -42.623238
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CO_1916558061511597820329702
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Cl7In7
|
ClIn
|
AB
|
[
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[
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17,
17,
17,
17,
49,
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49,
49,
49,
49,
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| 2
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|
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data/MD/7447/MD_8400309024894472724177447.json
| null | null | null |
{"input": {"ENAUG": 449.704, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8400309024894472724177447630537739308766880815269933131418949233086402464574367051019119201004736536336122888869921777528993084681945582347779553484704549", "id": "MD_8400309024894472724177447"}
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PO_1000430101120323883596564
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| 2025-04-25T16:16:59
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -27.493866
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CO_4586272319716712567401343
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[
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true
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Cr2S3
|
Cr2S3
|
A3B2
|
[
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[
0.4,
0.6
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[
24,
24,
16,
16,
16
] | 5
| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/9966/MD_4470016738813004565349966.json
| null | null | null |
{"input": {"ENAUG": 519.424, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4470016738813004565349966490689770786745898149124785846326078381181844616047134059763645933721456964094570964958162952957366638395870954197313900520822592", "id": "MD_4470016738813004565349966"}
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PO_1000449713590976074585346
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| 2025-04-25T16:16:59
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -39.687128
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[
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CO_7657314131317790453239589
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true
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Cr3S3
|
CrS
|
AB
|
[
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[
0.5,
0.5
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[
24,
24,
24,
16,
16,
16
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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/0699/MD_5583817092759869664600699.json
| null | null | null |
{"input": {"ENAUG": 519.424, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 14]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "558381709275986966460069954511586912905965044254397200495369900796038680978890019293959048183769038682539263064295874183359733065420072924436519818636270", "id": "MD_5583817092759869664600699"}
|
PO_1000494099643175528965027
|
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| 2025-04-25T16:56:35
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -22.007012
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[
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[
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CO_1107096060405312654493565
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Li6Tl6
|
LiTl
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AB
|
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PO_1000455062004783036493998
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DS_xnio123pebli_0
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VASP
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PBE
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Ce2O4
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CeO2
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PO_1000473540597015753233583
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| 2025-04-25T17:04:24
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DS_xnio123pebli_0
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VASP
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PO_1000485386282804113375029
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DS_xnio123pebli_0
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Ag4Se4
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AgSe
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AB
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data/MD/6591/MD_1300021123921877614046591.json
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PO_1000422507410982630520855
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| 2025-04-25T18:44:04
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DS_xnio123pebli_0
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VASP
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PBE
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CO_5342121687257978520918871
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Nb2S4
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NbS2
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A2B
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data/MD/7086/MD_9361972954929443969217086.json
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PO_1000485694416135240069473
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| 2025-04-25T18:52:16
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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CO_9604159045018296658676900
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Co2P2
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CoP
|
AB
|
[
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[
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[
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15,
15
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| 2
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1
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data/MD/2036/MD_1015048536207185164062036.json
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PO_1000480882442758668581896
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| 2025-04-25T20:06:44
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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CO_1317791120292180818636918
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DS_xnio123pebli_0
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AuF3
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A3B
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DS_xnio123pebli_0
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N9Ti9
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NTi
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AB
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data/MD/0114/MD_6403666390657652345430114.json
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PO_1000473927864381356760149
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| 2025-04-25T20:35:27
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DS_xnio123pebli_0
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VASP
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F6Ga2
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F3Ga
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A3B
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data/MD/5211/MD_9112468938894824890845211.json
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PO_1000432518705710534345458
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| 2025-04-25T15:04:49
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -35.867427
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CO_1053336098433141467018381
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true
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Dy3N3
|
DyN
|
AB
|
[
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[
0.5,
0.5
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[
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66,
66,
7,
7,
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| 3
|
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1,
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1
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[
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data/MD/2680/MD_2735075234443329357572680.json
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PO_1000456645994553731923926
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| 2025-04-25T15:04:49
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -25.704589
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CO_3114959159090821775104035
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true
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B2S3
|
B2S3
|
A3B2
|
[
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[
0.4,
0.6
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[
5,
5,
16,
16,
16
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| 2
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|
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1,
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1
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[
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[
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data/MD/4157/MD_1193077748292592686324157.json
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PO_1000439219804597464359523
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| 2025-04-25T15:12:58
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -6.899912
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0
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[
0,
0,
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| null | null | null | null | null | 0.001852
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CO_2779153867821345676206039
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[
true,
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true
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Te2Zn2
|
TeZn
|
AB
|
[
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[
0.5,
0.5
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[
52,
52,
30,
30
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| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/3874/MD_6683345396639417805413874.json
| null | null | null |
{"input": {"ENAUG": 575.892, "ENMAX": 345.90875, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "6683345396639417805413874832473782980196759593826232372434805714949982286355726684864955328023110017854361759948205455885503454231679200784571161732993147", "id": "MD_6683345396639417805413874"}
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PO_1000418177231733253459992
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| 2025-04-25T15:21:11
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -36.881942
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[
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0.05586562,
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CO_1226643726025990634195603
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[
true,
true,
true
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Cu4O4
|
CuO
|
AB
|
[
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[
0.5,
0.5
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[
29,
29,
29,
29,
8,
8,
8,
8
] | 8
| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/1923/MD_5226743107329250033081923.json
| null | null | null |
{"input": {"ENAUG": 758.233, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 3]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5226743107329250033081923354825117047436257855802002095540280658918846828486267946256356704175137491863643627370830524422727750116696904871215859337124016", "id": "MD_5226743107329250033081923"}
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PO_1000496227964287389692243
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| 2025-04-25T15:29:01
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -31.14599
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[
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CO_4625535471990921493488097
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[
true,
true,
true
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In3O4
|
In3O4
|
A4B3
|
[
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[
0.42857142857142855,
0.5714285714285714
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[
49,
49,
49,
8,
8,
8,
8
] | 7
| 2
| 3
|
[
1,
1,
1
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[
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[
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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_1000415137442494722622020
|
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| 2025-04-25T15:45:13
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -40.845059
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[
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CO_9778330000754614023057492
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Mn3S3
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MnS
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AB
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data/MD/0438/MD_8865433127340030586830438.json
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PO_1000412896553468922515805
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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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Li20Tl20
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LiTl
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AB
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data/MD/5062/MD_6608420857731211716585062.json
| null | null | null |
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PO_1000437988139919785199640
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| 2025-04-25T15:53:06
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
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ReS3
|
ReS3
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A3B
|
[
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[
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[
75,
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| 2
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[
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data/MD/3648/MD_3381606695837377033543648.json
| null | null | null |
{"input": {"ENAUG": 370.28, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3381606695837377033543648879039547305838822709385267968269613852980937160334154941676398565745948434143824373145914257534503822886036497909804443134346549", "id": "MD_3381606695837377033543648"}
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PO_1000418562689310371904010
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| 2025-04-25T16:00:55
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -40.922249
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CO_2147153078512356877444307
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true
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As6In6
|
AsIn
|
AB
|
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[
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0.5
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[
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| 2
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|
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[
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[
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data/MD/6458/MD_5834008466804772560386458.json
| null | null | null |
{"input": {"ENAUG": 462.758, "ENMAX": 299.0225, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5834008466804772560386458999509495955809237013859137838110150365772810045296779687107378952086317039775920521706579419953452682222665044923968917131514821", "id": "MD_5834008466804772560386458"}
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PO_1000435867716437376331199
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| 2025-04-25T16:08:38
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -26.984305
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CO_7200013350450933356386146
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La2Se3
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A3B2
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data/MD/1342/MD_3138312527903134153601342.json
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PO_1000440817723049794375479
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| 2025-04-25T16:08:38
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -15.810812
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CO_6638416590032373281889054
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Na4O2
|
Na2O
|
A2B
|
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[
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[
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data/MD/3887/MD_9968774893621819045723887.json
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PO_1000403949655850352556458
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| 2025-04-25T17:20:29
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DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -15.741513
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CO_9071517846390727280399985
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CCl4
|
CCl4
|
A4B
|
[
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[
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0.8
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[
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17,
17,
17,
17
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| 2
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|
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1
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data/MD/4061/MD_1283603009024437688364061.json
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PO_1000418481559390263488655
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| 2025-04-25T17:20:29
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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CO_1334419945497993730163691
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La5N5
|
LaN
|
AB
|
[
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[
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0.5
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[
57,
57,
57,
57,
57,
7,
7,
7,
7,
7
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| 2
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1
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[
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data/MD/4459/MD_1189762526456293230994459.json
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PO_1000459755128949032132476
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| 2025-04-25T17:20:29
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DS_xnio123pebli_0
| 1
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VASP
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PBE
| -22.619431
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[
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CO_6558476857944170702867998
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Hg5S5
|
HgS
|
AB
|
[
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[
0.5,
0.5
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[
80,
80,
80,
80,
80,
16,
16,
16,
16,
16
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| 2
| 3
|
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1
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[
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data/MD/6253/MD_1107089348343122311246253.json
| null | null | null |
{"input": {"ENAUG": 352.362, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1107089348343122311246253321549805050794438689624671082987340356095061191395229237566825476183575762436833076538637330734562768382794935927283559125306135", "id": "MD_1107089348343122311246253"}
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PO_1000477199734021305931740
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| 2025-04-25T17:20:29
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -27.655125
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[
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CO_6208614167853033764518257
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true
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Ag4P4
|
AgP
|
AB
|
[
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[
0.5,
0.5
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[
47,
47,
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47,
15,
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15,
15
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[
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data/MD/1417/MD_5449411942088236559191417.json
| null | null | null |
{"input": {"ENAUG": 412.496, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 15]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5449411942088236559191417067122464555567202448592253019079761203702099303347023337755498926124729668166720945385624515516521416697479600560536322085972317", "id": "MD_5449411942088236559191417"}
|
PO_1000420634546799329960709
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| 2025-04-25T17:28:43
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DS_xnio123pebli_0
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VASP
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PBE
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Mn6Te6
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MnTe
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AB
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data/MD/6617/MD_3957920199687008016146617.json
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PO_1000463836311254162351600
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| 2025-04-25T17:28:43
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DS_xnio123pebli_0
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VASP
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PBE
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N2Tl6
|
NTl3
|
A3B
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[
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data/MD/2680/MD_2735075234443329357572680.json
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{"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "273507523444332935757268000676553800031158048746820554217142843305669474086085379095254453159485655357843037527489940402620902031779272103498012205566121", "id": "MD_2735075234443329357572680"}
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PO_1000495133713363682810671
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| 2025-04-25T20:45:16
|
DS_xnio123pebli_0
| 1
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VASP
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PBE
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CO_6565935613706580849265674
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AsIn3
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AsIn3
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A3B
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data/MD/9389/MD_2712449681752781385759389.json
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PO_1000455297512721506902848
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| 2025-04-25T21:03:36
|
DS_xnio123pebli_0
| 1
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VASP
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PBE
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CO_9210008875099942510229221
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true
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F12Li12
|
FLi
|
AB
|
[
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data/MD/7145/MD_1085280347057696444307145.json
| null | null | null |
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PO_1000407622088236638040935
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| 2025-04-25T21:03:38
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -194.701871
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CO_9161520995134536994421987
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Mo8N14
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Mo4N7
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A7B4
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data/MD/5257/MD_1301650015739833034695257.json
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PO_1000450977710950057323794
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DS_xnio123pebli_0
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VASP
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PBE
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As2Gd2
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AsGd
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AB
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data/MD/5761/MD_6018201160228465750255761.json
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PO_1000458076636049593750899
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| 2025-04-25T21:15:10
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DS_xnio123pebli_0
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VASP
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PBE
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AsIn3
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AsIn3
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A3B
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[
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0.75
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[
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49,
49,
49
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1
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data/MD/9389/MD_2712449681752781385759389.json
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PO_1000464415308257602517749
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| 2025-04-25T21:15:12
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DS_xnio123pebli_0
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VASP
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PBE
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Cl4Cu4
|
ClCu
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AB
|
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data/MD/5125/MD_7099466985363244501645125.json
| null | null | null |
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PO_1000464225698189880158845
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| 2025-04-25T21:19:34
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DS_xnio123pebli_0
| 2
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VASP
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PBE
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CO_4099573090440657975032053
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Cl3In
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Cl3In
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A3B
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[
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[
0.75,
0.25
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[
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49
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data/MD/0781/MD_8153090940987848013720781.json
| null | null | null |
{"input": {"ENAUG": 449.704, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8153090940987848013720781345144181997997357295293901905808656254823106668117788560354827651956975970589008507251368376961352331594224898396747533652409798", "id": "MD_8153090940987848013720781"}
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PO_1000435549608513495606645
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| 2025-04-25T21:59:00
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
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| null | null | null | null | null | 0.043272
| 0.020606
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CO_6105140047447749358879205
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[
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true,
true
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Cr4O4
|
CrO
|
AB
|
[
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[
0.5,
0.5
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[
24,
24,
24,
24,
8,
8,
8,
8
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| 2
| 3
|
[
1,
1,
1
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data/MD/7590/MD_3378657654435855326447590.json
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PO_1000471589285415863210737
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| 2025-04-25T22:08:22
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DS_xnio123pebli_0
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VASP
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PBE
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P3Ti3
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data/MD/2711/MD_1729640648084824799522711.json
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PO_1000543216240024799065525
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| 2025-04-25T22:21:23
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DS_xnio123pebli_0
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VASP
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PBE
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Ni2O2
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NiO
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AB
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PO_1000564999505566174353294
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| 2025-04-25T22:21:23
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DS_xnio123pebli_0
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Se3Yb2
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Se3Yb2
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A3B2
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PO_1000537580175233786010932
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| 2025-04-25T22:25:54
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DS_xnio123pebli_0
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VASP
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CO_2215117991619771277044173
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Cl6Eu2
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Cl3Eu
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A3B
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data/MD/8785/MD_7725539005075782898388785.json
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PO_1000548111524994877112246
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| 2025-04-25T22:25:56
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DS_xnio123pebli_0
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VASP
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PBE
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As5Bi5
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AsBi
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AB
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data/MD/3908/MD_5582508570678599105253908.json
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PO_1000573915706897289646933
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| 2025-04-25T22:25:54
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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CO_9821763241594138854399871
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true
] |
Cl6Eu2
|
Cl3Eu
|
A3B
|
[
"Cl",
"Eu"
] |
[
0.75,
0.25
] |
[
17,
17,
17,
17,
17,
17,
63,
63
] | 8
| 2
| 3
|
[
1,
1,
1
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data/MD/3382/MD_1127076293863996124233382.json
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{"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"}
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DS_xnio123pebli_0
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VASP
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PBE
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CO_2664938590087762327439930
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F6Gd2
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F3Gd
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A3B
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[
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[
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64,
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DS_xnio123pebli_0
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data/MD/5192/MD_6923930258113905916615192.json
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DS_xnio123pebli_0
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data/MD/2233/MD_1542317711266624463702233.json
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PO_1000530494631936419868357
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DS_xnio123pebli_0
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Al8O12
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Al2O3
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A3B2
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8,
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data/MD/3887/MD_9968774893621819045723887.json
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PO_1000505945802768139625691
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| 2025-04-25T15:04:49
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DS_xnio123pebli_0
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VASP
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PBE
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Ba3Te3
|
BaTe
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AB
|
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0.5
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52,
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data/MD/4508/MD_7576825812691804003614508.json
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PO_1000548557888508893528946
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| 2025-04-25T15:04:49
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
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CO_3518676689358130147454930
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Ge3N4
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Ge3N4
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A4B3
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data/MD/5257/MD_1301650015739833034695257.json
| null | null | null |
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PO_1000514074997418459401840
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| 2025-04-25T15:21:11
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DS_xnio123pebli_0
| 1
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VASP
|
PBE
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CO_9114071095411360056994427
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Eu6N6
|
EuN
|
AB
|
[
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[
63,
63,
63,
63,
63,
63,
7,
7,
7,
7,
7,
7
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| 2
| 3
|
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data/MD/2680/MD_2735075234443329357572680.json
| null | null | null |
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PO_1000528805913776866108249
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| 2025-04-25T15:37:10
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
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CO_4242990930816510126884275
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true
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Mn3O3
|
MnO
|
AB
|
[
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[
0.5,
0.5
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[
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25,
25,
8,
8,
8
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| 2
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data/MD/7590/MD_3378657654435855326447590.json
| null | null | null |
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|
PO_1000529850848852124421478
|
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| 2025-04-25T15:45:13
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -51.450626
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[
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CO_4076741832983132340055076
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Mo3P4
|
Mo3P4
|
A4B3
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[
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data/MD/8657/MD_9874083805967866300738657.json
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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
| -35.481399
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Mo2O4
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MoO2
|
A2B
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data/MD/7591/MD_1339236999956634485047591.json
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PO_1000514337879391715133006
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| 2025-04-25T16:08:38
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DS_xnio123pebli_0
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VASP
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PBE
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Li8Te4
|
Li2Te
|
A2B
|
[
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[
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| 2
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data/MD/5062/MD_6608420857731211716585062.json
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PO_1000533548854208513455707
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| 2025-04-25T17:28:43
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DS_xnio123pebli_0
| 1
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VASP
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PBE
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P4Sc4
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PSc
|
AB
|
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[
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[
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data/MD/9961/MD_8787068971622558505369961.json
| null | null | null |
{"input": {"ENAUG": 443.063, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8787068971622558505369961115895048928114968393804177954541892933289329905422865704207149386752558913324426775700145996590988952588523312610028174004106667", "id": "MD_8787068971622558505369961"}
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PO_1000591921341168280655617
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| 2025-04-25T17:54:06
|
DS_xnio123pebli_0
| 1
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VASP
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PBE
| -45.41091
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CO_1208392183323822227142666
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true
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F10Rh2
|
F5Rh
|
A5B
|
[
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[
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[
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9,
9,
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9,
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45,
45
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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/5211/MD_9112468938894824890845211.json
| null | null | null |
{"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9112468938894824890845211826909904725539589535664232187226694422183672270120840062842910802327367060703176151671549901243676860573770339969712490200793675", "id": "MD_9112468938894824890845211"}
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PO_1000534357454498062532386
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| 2025-04-25T21:50:21
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -36.921448
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[
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CO_1056149785325647774826964
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true
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Cr3N2
|
Cr3N2
|
A3B2
|
[
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[
0.6,
0.4
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[
24,
24,
24,
7,
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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/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"}
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PO_1000586740839287873918429
|
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| 2025-04-25T21:54:45
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -37.736942
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[
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Cr2P4
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CrP2
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data/MD/3078/MD_8382895389833573357703078.json
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| 2025-04-25T21:59:02
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DS_xnio123pebli_0
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VASP
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PBE
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IIn
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AB
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data/MD/1512/MD_2388796974323971284891512.json
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PO_1000598595719922053385379
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| 2025-04-25T22:03:21
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DS_xnio123pebli_0
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VASP
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PBE
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CrSe3
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CrSe3
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A3B
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[
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data/MD/5076/MD_1069748126453424918745076.json
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PO_1000532681183282240478062
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| 2025-04-25T22:08:23
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DS_xnio123pebli_0
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VASP
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PBE
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In4S4
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InS
|
AB
|
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[
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[
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data/MD/0342/MD_9845270460306452796240342.json
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PO_1000566339785738140156746
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| 2025-04-25T22:08:24
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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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In6S4
|
In3S2
|
A3B2
|
[
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[
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[
49,
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49,
16,
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| 2
| 3
|
[
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[
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data/MD/8839/MD_4684650926020401141158839.json
| null | null | null |
{"input": {"ENAUG": 449.704, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "468465092602040114115883929873693440262161700563204957848742724693429137386199566761844213962175205956458365524795178485144190536526541728362807142396940", "id": "MD_4684650926020401141158839"}
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PO_1000515473147681724669353
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| 2025-04-25T22:12:52
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -7.669227
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CO_7489755914874774034316997
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true,
true
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Cd2Se2
|
CdSe
|
AB
|
[
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[
0.5,
0.5
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[
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48,
34,
34
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| 2
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|
[
1,
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1
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[
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data/MD/8363/MD_9990119342736286189658363.json
| null | null | null |
{"input": {"ENAUG": 456.106, "ENMAX": 342.9275, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9990119342736286189658363784147189995428504425594731633476208222477255345997248425011017221252719578989312222149233858097439786336999828521017617603721632", "id": "MD_9990119342736286189658363"}
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PO_1000544330406240112699208
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| 2025-04-25T22:12:52
|
DS_xnio123pebli_0
| 1
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VASP
|
PBE
| -12.819537
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[
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CO_2625625740347029312845364
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0
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[
true,
true,
true
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Te3Tl2
|
Te3Tl2
|
A3B2
|
[
"Te",
"Tl"
] |
[
0.6,
0.4
] |
[
52,
52,
52,
81,
81
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"alexandria_1d__file_alex_go_aaa_001__id_agm1000003906__trajectory_1__frame_15"
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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_1000514898226938544848502
|
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| 2025-04-25T21:24:07
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -17.861291
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CO_5489501080662063714204926
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6.482077653541773,
0.0073752793466806
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[
true,
true,
true
] |
Cl3K3
|
ClK
|
AB
|
[
"Cl",
"K"
] |
[
0.5,
0.5
] |
[
17,
17,
17,
19,
19,
19
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
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[
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data/MD/9382/MD_7851874721216882396959382.json
| null | null | null |
{"input": {"ENAUG": 427.853, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 3]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7851874721216882396959382457003665192132770065609464795264852580638992326398338623732596203341840386391852631671204611330067961518458258694768437128703633", "id": "MD_7851874721216882396959382"}
|
PO_1000538138634274893044813
|
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| 2025-04-25T21:24:06
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -16.687268
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[
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[
-0.20610195,
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0.0206972
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| 0.031429
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CO_5526398578133852005184487
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0
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3.1068990776333774,
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1.166320742527956
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[
true,
true,
true
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Cl4Zn2
|
Cl2Zn
|
A2B
|
[
"Cl",
"Zn"
] |
[
0.6666666666666666,
0.3333333333333333
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[
17,
17,
17,
17,
30,
30
] | 6
| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/5433/MD_1281796629291293155615433.json
| null | null | null |
{"input": {"ENAUG": 575.892, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12817966292912931556154335661543312572376720923696220088366476397873270957840376885123182688678065817581339451077078113164734253356667787933395470052477683", "id": "MD_1281796629291293155615433"}
|
PO_1000548350562445007275265
|
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| 2025-04-25T21:28:35
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -12.670139
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[
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0.07933919,
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0.5412594,
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0.06253451
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[
0.00308266,
0.0625345,
0.16283883
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] | false
| null | null | null | null | null | 0.145041
| 0.110743
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CO_1329696437171532425394690
|
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0
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[
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3.08260759
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[
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6.5763827809801105,
8.606486846863735,
0.7481884427744556
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] |
[
true,
true,
true
] |
CrTl3
|
CrTl3
|
A3B
|
[
"Cr",
"Tl"
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[
0.25,
0.75
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[
24,
81,
81,
81
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
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] |
[
"alexandria_id:agm1000002533"
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data/MD/8876/MD_2698742228093907697178876.json
| null | null | null |
{"input": {"ENAUG": 519.424, "ENMAX": 332.10375, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2698742228093907697178876171848485228397490795938707909715554055790525220464819497247883807084152388648008343028821066975400688049057883618279006977450410", "id": "MD_2698742228093907697178876"}
|
PO_1000558311354001524568022
|
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| 2025-04-25T21:28:31
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -14.41295
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[
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0,
0,
0
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[
0,
0,
0
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[
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0
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0
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[
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0
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[
0.2094392,
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0
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[
[
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0,
0
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[
0,
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0
],
[
0,
0,
-1.94744714
]
] | false
| null | null | null | null | null | 0.237949
| 0.158633
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CO_3676474740586383460490179
|
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[
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14.88119203,
0
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[
0,
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6.93261909
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[
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[
2.42181400800283,
8.018324515258842,
3.5708745853654245
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] |
[
true,
true,
true
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Cu2I4
|
CuI2
|
A2B
|
[
"Cu",
"I"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
29,
29,
53,
53,
53,
53
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
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[
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data/MD/4037/MD_2404323903282399751784037.json
| null | null | null |
{"input": {"ENAUG": 758.233, "ENMAX": 460.75625, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2404323903282399751784037612350932951308264421260212713766766834129894064368117165027028973127093025572481777502886522069181599413664909132695190210685478", "id": "MD_2404323903282399751784037"}
|
PO_1000500744393322293756641
|
10005007443933222937566418248993529738517227945802460677816606201607194839714477818891146168681289501841938682341927860575263210780381668833820401442678053
| 2025-04-25T21:33:02
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -30.576899
|
[
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0.01687506,
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[
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0.02019298,
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[
-0.00765187,
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] | false
| null | null | null | null | null | 0.02992
| 0.018107
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CO_9275438645219414533659211
|
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|
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|
[
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0
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[
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0
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[
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[
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1.2542567291919868
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[
5.032769265930396,
8.922498406611506,
4.004150530106291
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] |
[
true,
true,
true
] |
F4Fe2
|
F2Fe
|
A2B
|
[
"F",
"Fe"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
9,
9,
9,
9,
26,
26
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
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] |
[
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] |
data/MD/5211/MD_9112468938894824890845211.json
| null | null | null |
{"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9112468938894824890845211826909904725539589535664232187226694422183672270120840062842910802327367060703176151671549901243676860573770339969712490200793675", "id": "MD_9112468938894824890845211"}
|
PO_1000599085421930716798302
|
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| 2025-04-25T21:33:05
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -18.557169
|
[
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0.01884194,
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0.00058977,
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[
0.00003123,
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[
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0
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[
0,
0.01208379,
0.00013272
],
[
0,
0.00013272,
0.00472914
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] | false
| null | null | null | null | null | 0.026081
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CO_9641550676848109727527074
|
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|
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0
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[
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14.96187913,
0
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[
0,
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8.89102044
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] |
[
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5.925206048104806,
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6.07636262605604
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[
4.319156682449608,
7.4798177233028325,
1.6308524060560403
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] |
[
true,
true,
true
] |
I4Sr2
|
I2Sr
|
A2B
|
[
"I",
"Sr"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
53,
53,
53,
53,
38,
38
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
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] |
[
"alexandria_id:agm1000009116"
] |
data/MD/5311/MD_6884880717844679505315311.json
| null | null | null |
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PO_1000508573191836707432641
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| 2025-04-25T21:37:35
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DS_xnio123pebli_0
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VASP
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PBE
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Cu6Te4
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Cu3Te2
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A3B2
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data/MD/0796/MD_1310872019918078762020796.json
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PO_1000554142252913746812708
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| 2025-04-25T21:37:33
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DS_xnio123pebli_0
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VASP
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PBE
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Se6Ta6
|
SeTa
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AB
|
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0.5
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[
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34,
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34,
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data/MD/9983/MD_1351541093943953216269983.json
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{"input": {"ENAUG": 446.842, "ENMAX": 279.59375, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1351541093943953216269983370809388295980000472192099655000617280527731583351782202242062681713192643500127437682173835672328177299346624606627064378059885", "id": "MD_1351541093943953216269983"}
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PO_1000583037452859785011507
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| 2025-04-25T21:37:34
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DS_xnio123pebli_0
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VASP
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PBE
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CO_1222101248480375019185415
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Cu3Te2
|
Cu3Te2
|
A3B2
|
[
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[
0.6,
0.4
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[
29,
29,
29,
52,
52
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| 2
| 3
|
[
1,
1,
1
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[
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[
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data/MD/4652/MD_8503775098534256388644652.json
| null | null | null |
{"input": {"ENAUG": 758.233, "ENMAX": 460.75625, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8503775098534256388644652389685863185885831762860737445997787184249981368648011673864700878580824790130331553554450826420436462983745164360512764990880815", "id": "MD_8503775098534256388644652"}
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PO_1000501441201852348467002
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| 2025-04-25T20:51:43
|
DS_xnio123pebli_0
| 1
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VASP
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PBE
| -25.036281
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Cl6Ga2
|
Cl3Ga
|
A3B
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data/MD/2121/MD_1008191922753701171352121.json
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{"input": {"ENAUG": 490.69, "ENMAX": 353.37125, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10081919227537011713521217181226742290700454913628152757600551641612905416183602629598582494954410358125829557069962970949924021417355711994194140194083243", "id": "MD_1008191922753701171352121"}
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PO_1000513706340197372441870
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| 2025-04-25T20:51:46
|
DS_xnio123pebli_0
| 1
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VASP
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PBE
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CO_9992527253899583474801886
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Cl18Pd8
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Cl9Pd4
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A9B4
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data/MD/3519/MD_7258004633291279666203519.json
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PO_1000500136825411984823892
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DS_xnio123pebli_0
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VASP
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PBE
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Fe8Se12
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Fe2Se3
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A3B2
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data/MD/2118/MD_1693659708220808355172118.json
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PO_1000575012858771434125208
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| 2025-04-25T21:03:35
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DS_xnio123pebli_0
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VASP
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PBE
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Li12Te6
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Li2Te
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A2B
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data/MD/5062/MD_4521178895030491216335062.json
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PO_1000539952293806304813799
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| 2025-04-25T21:03:37
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DS_xnio123pebli_0
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VASP
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PBE
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N20Os8
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DS_xnio123pebli_0
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Mo4O9
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data/MD/4896/MD_1036649243195626396734896.json
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PO_1000518031613981607004212
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DS_xnio123pebli_0
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VASP
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PBE
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Eu6P6
|
EuP
|
AB
|
[
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[
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[
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[
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data/MD/9006/MD_1058262307270927804889006.json
| null | null | null |
{"input": {"ENAUG": 549.628, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10582623072709278048890064499511435579223657726949587776828162479431784563201753323404083729526629674614819676708828239329469487050918004497317822792496916", "id": "MD_1058262307270927804889006"}
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PO_1000576503432069750421950
|
10005765034320697504219508014465761539611576423692196189125047592414766669854555440503384472046048085531311851972410128697705021575530604458998453380628626
| 2025-04-25T21:09:50
|
DS_xnio123pebli_0
| 1
|
VASP
|
PBE
| -201.382968
|
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| null | null | null | null | null | 0.027619
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CO_1179318266838091510659146
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Eu12P12
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data/MD/8935/MD_3190857378593337959418935.json
| null | null | null |
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