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[
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[
0.1082554473294105,
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7.559635703012703
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[
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[
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],
[
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true,
true,
true
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"H",
"Ni",
"O",
"Sm"
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0.16666666666666666,
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1,
1,
1
] | [
"8Hsd_00516"
] | null | data/MD/4598/MD_2988227447393412853794598.json | null | null | null | {"input": {"incar": {"SYSTEM": "HSNO", "ICHARG": "1", "ISPIN": "2 ! spin polarized calculation (2-yes 1-no)", "MAGMOM": "8*4 36*0 ! this number varies depending on number of H atoms", "NCORE": "8", "NELM": "199", "LORBIT": "11", "LREAL": "Auto ! for 40atoms", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 -1 -1 -1"... |
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[
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... | [
true,
true,
true
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1,
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1
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"7Hsd_00599"
] | null | data/MD/4598/MD_2988227447393412853794598.json | null | null | null | {"input": {"incar": {"SYSTEM": "HSNO", "ICHARG": "1", "ISPIN": "2 ! spin polarized calculation (2-yes 1-no)", "MAGMOM": "8*4 36*0 ! this number varies depending on number of H atoms", "NCORE": "8", "NELM": "199", "LORBIT": "11", "LREAL": "Auto ! for 40atoms", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 -1 -1 -1"... |
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[
0.0191131970855035,
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[
0.0487236669959645,
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7.563809077520124
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0.03125479675557109,
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[
2.6843363391567676,
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[
8.344714986221462,
0.025703561043684778,
0.32994803291903346
],
... | [
true,
true,
true
] | H7Ni8O24Sm8 | H7Ni8O24Sm8 | A24B8C8D7 | [
"H",
"Ni",
"O",
"Sm"
] | [
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1
] | 47 | 4 | 3 | [
1,
1,
1
] | [
"7Hsd_00309"
] | null | data/MD/4598/MD_2988227447393412853794598.json | null | null | null | {"input": {"incar": {"SYSTEM": "HSNO", "ICHARG": "1", "ISPIN": "2 ! spin polarized calculation (2-yes 1-no)", "MAGMOM": "8*4 36*0 ! this number varies depending on number of H atoms", "NCORE": "8", "NELM": "199", "LORBIT": "11", "LREAL": "Auto ! for 40atoms", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 -1 -1 -1"... |
PO_1015216384576721689006600 | 10152163845767216890066000804387551057780323803842186848383926761949605564192826502775511485631435768792174900582457355993787724121661229073274788708168506 | 2025-04-16T21:37:22 | DS_r1sl5dye35kg_0 | 1 | VASP | DFT-PBE+U | -289.4643 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8278203420436887401269429 | 8278203420436887401269429963760760392985243434314070508403859808309185049236049950767090529151345977559064058187655438919338458386801071004963668448763830 | 8393107847173371643227999007481613996812339029833149874161880055706177514265048793501648987626204367170697918224301957291807256082294845965788050565391600 | [
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[
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[
0.0766740078254424,
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7.509267770779027
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] | [
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[
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],
[
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[
... | [
true,
true,
true
] | H4Ni8O24Sm8 | HNi2O6Sm2 | A6B2C2D | [
"H",
"Ni",
"O",
"Sm"
] | [
0.09090909090909091,
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62,
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62,
62,
62,
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1,
1,
1
] | 44 | 4 | 3 | [
1,
1,
1
] | [
"4Hsd_0059"
] | null | data/MD/4598/MD_2988227447393412853794598.json | null | null | null | {"input": {"incar": {"SYSTEM": "HSNO", "ICHARG": "1", "ISPIN": "2 ! spin polarized calculation (2-yes 1-no)", "MAGMOM": "8*4 36*0 ! this number varies depending on number of H atoms", "NCORE": "8", "NELM": "199", "LORBIT": "11", "LREAL": "Auto ! for 40atoms", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 -1 -1 -1"... |
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[
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[
0.0087488357447257,
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] | [
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10.649831440125984,
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[
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[
5.402146301090095,
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],
[
8.06959823447785,
5.615179419313538,
0.028593996052158014
],
... | [
true,
true,
true
] | H5Ni8O24Sm8 | H5Ni8O24Sm8 | A24B8C8D5 | [
"H",
"Ni",
"O",
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0.17777777777777778,
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62,
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62,
62,
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1,
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] | 45 | 4 | 3 | [
1,
1,
1
] | [
"5Hsd_0185"
] | null | data/MD/4598/MD_2988227447393412853794598.json | null | null | null | {"input": {"incar": {"SYSTEM": "HSNO", "ICHARG": "1", "ISPIN": "2 ! spin polarized calculation (2-yes 1-no)", "MAGMOM": "8*4 36*0 ! this number varies depending on number of H atoms", "NCORE": "8", "NELM": "199", "LORBIT": "11", "LREAL": "Auto ! for 40atoms", "LDAU": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "2 -1 -1 -1"... |
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