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1,
1
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1,
1,
1
] | [
"succinic_acid_test_AIMS_PBE0_MBD"
] | null | data/MD/1435/MD_7998428903418588483551435.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"} |
PO_1307807665315486664687198 | 1307807665315486664687198163395560865573632651425792250567030002573275768676267510507900112874009102737465308536818648892351010387688439097799358849084811 | 2025-04-16T16:30:40 | DS_vbjvssevrff5_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -24,853.636047 | [
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[
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[
1.2871643,
2.99256297,
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],
[
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0.514799... | [] | null | null | null | null | null | null | 5.754175 | 3.015222 | null | CO_5511498848193254119586097 | 5511498848193254119586097548806300796975481248692687332664033728995380085840345784943937983129354946435446485779725745070876244244234375213472472930286846 | 7596823560221391851106404643576617243942825355002094836995016635838175727389752441259404585505111766136865789073662290954357298475782895644978202644397797 | [
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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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[
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[
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... | [
true,
true,
true
] | C8H12O8 | C2H3O2 | A3B2C2 | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.42857142857142855,
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1,
1,
1,
1,
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1,
1,
1,
1,
1
] | 28 | 3 | 3 | [
1,
1,
1
] | [
"succinic_acid_test_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
PO_1309945276602190292195375 | 13099452766021902921953757649242078105541669503946019900562540218828352344669728100331285667162946186376833131394271048254010987871417048940974559824009281 | 2025-04-16T21:27:46 | DS_vbjvssevrff5_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -24,854.564246 | [
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[
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[
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[
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1.04240813
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[
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2.63921239,
-3.48799609
],
[
1.49309529,
2.70906... | [] | null | null | null | null | null | null | 5.282715 | 2.473033 | null | CO_3841989651179649613400449 | 3841989651179649613400449358941199682486730273645664924040478979669037200812245252586089489670705695624701062105045362750965190263289319302757890516057647 | 5618378714240259750013456089391871445153578768577789381114117584739549787610519969759283104915545910967230326016503725390489542848417742043119477024235404 | [
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0
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[
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7.044858123609813,
0
],
[
-0.7158000483095371,
-2.064773646852691,
5.293663105837271
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] | [
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2.12455,
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[
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[
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[
2.15889,
4.52413,
1.66543
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[
1.98479,
1.57463,
... | [
true,
true,
true
] | C8H12O8 | C2H3O2 | A3B2C2 | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
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8,
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1,
8,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 28 | 3 | 3 | [
1,
1,
1
] | [
"succinic_acid_test_AIMS_PBE0_MBD"
] | null | data/MD/1435/MD_7998428903418588483551435.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x3"}, "hash": "799842890341858848355143520407621498120998155067995571552362561534176819927293931424398822617938045300021968210786301164919361574492447716620025195211922", "id": "MD_7998428903418588483551435"} |
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