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30
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30
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0
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30
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30
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30
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0
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[
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30
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] | true | null | null | null | null | null | 0.480269 | 0.480269 | null | CO_2295413027279081288617292 | 2295413027279081288617292729603266969126048329989891261751614480197686524997386836613467782325162795078939043466986544632770818556873095460638341996745010 | 953692973093891925530773150421874424367553620616341148838296897907874746131312901574190494568449939638891331944625406514737301269455043984213906226240294 | [
[
2.636,
0,
0
],
[
1.318,
2.282843,
0
],
[
0,
0,
5.129
]
] | [
[
2.63879,
0.17528,
5.08977
],
[
1.24599,
0.7239,
2.74688
]
] | [
true,
true,
true
] | Zn2 | Zn | A | [
"Zn"
] | [
1
] | [
30,
30
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"zn_mtp_cms2023_8478"
] | null | data/MD/1100/MD_1053441037392960078391100.json | null | null | null | {"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"} |
PO_4944468619970295199865741 | 4944468619970295199865741506131861267250383246552187545068063948203697352988653389149782172375422290693717733377580752945893060727760267072890789570526381 | 2025-04-16T15:14:05 | DS_58y020ce6b6j_0 | 1 | VASP | DFT-PBE | -2.654094 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.53035,
0,
0
],
[
0,
0.53035,
0
],
[
0,
0,
0.17117
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_7516299400694796416108469 | 7516299400694796416108469888884817191786175825302436832269639011676920372311433500863133992064587605820440140580009041245337141649862282979738594230791851 | 7516299400694796416108469888884817191786175825302436832269639011676920372311433500863133992064587605820440140580009041245337141649862282979738594230791851 | [
[
2.7,
0,
0
],
[
1.35,
2.33826859,
0
],
[
0,
0,
4.6
]
] | [
[
0,
0,
0
],
[
1.35,
0.77942,
2.3
]
] | [
true,
true,
true
] | Zn2 | Zn | A | [
"Zn"
] | [
1
] | [
30,
30
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"zn_mtp_cms2023_9705"
] | null | data/MD/1100/MD_1053441037392960078391100.json | null | null | null | {"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"} |
PO_4944018260534152469075192 | 4944018260534152469075192652415322501326455590780741591667285546951285194901703826909172694899458601707195468720155692640217886781511714779992614107440105 | 2025-04-16T17:11:15 | DS_58y020ce6b6j_0 | 1 | VASP | DFT-PBE | -80.716841 | [
[
-0.712914,
0.13148,
0.085001
],
[
-0.059477,
-0.273734,
-0.027424
],
[
0.281032,
0.119166,
-0.314622
],
[
-0.510358,
-1.232816,
0.894869
],
[
-0.087961,
-1.181037,
0.037871
],
[
-0.321996,
0.373838,
-0.786254
],
[
... | [
[
17.0046,
-1.00832,
-3.53262
],
[
-1.00832,
10.73585,
-0.15821
],
[
-3.53262,
-0.15821,
23.50695
]
] | true | null | null | null | null | null | 2.494057 | 0.747021 | null | CO_6618292353780750484452940 | 6618292353780750484452940872667222353870283876241184806262443545985535246864254617317593180085061382556649067941087975023871720070268276299596166456769895 | 9226633562101554077338687947094640604534454742327250845853123450406711826596838242168785888906371964192365837435500821821214212044417735223900179402760285 | [
[
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0,
0
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[
0,
10.544,
0
],
[
0,
0,
10.258
]
] | [
[
0.16663,
10.38249,
0.1786
],
[
4.56321,
0.07536,
10.04195
],
[
8.95412,
2.46741,
0.52888
],
[
4.48351,
2.8301,
9.81468
],
[
9.03568,
5.33609,
9.85076
],
[
4.54898,
5.21283,
0.35467
],
[
8.97513,
7.71951,
0.... | [
true,
true,
true
] | Zn64 | Zn | A | [
"Zn"
] | [
1
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"zn_mtp_cms2023_5803"
] | null | data/MD/1100/MD_1053441037392960078391100.json | null | null | null | {"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"} |
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