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{
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"created_at": "2022-09-04T14:44:02.563374Z",
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"formula_full": "Rb12 Ce8 N36 O108",
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"updated_at": "2021-11-28T01:36:21.874000Z",
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},
{
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"updated_at": "2021-11-28T01:36:34.334000Z",
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},
{
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N\n0.255466 0.509759 0.250987 N\n0.490241 0.745707 0.250987 N\n0.509759 0.255466 0.750987 N\n0.745707 0.490241 0.750987 N\n0.744534 0.254293 0.750987 N\n",
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"elements": [
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],
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"formula_full": "Pu2 Si12 H108 C36 N6",
"formula_reduced": "PuSi6H54(C6N)3",
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"energy": -886.3210871,
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"updated_at": "2021-11-28T01:35:52.245000Z",
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},
{
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{
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{
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{
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"nsites": 164,
"nelements": 6,
"elements": [
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],
"chemical_system": "C-F-H-N-O-Si",
"density": 1.625437653571915,
"density_atomic": 0.10442877453095352,
"volume": 1570.4483820346766,
"volume_molar": 5.766744642028706,
"formula_full": "Si4 H72 C16 N32 O16 F24",
"formula_reduced": "SiH18C4N8(O2F3)2",
"formula_anonymous": "AB4C4D6E8F18",
"energy": -1001.31556051,
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"updated_at": "2021-11-28T01:37:21.285000Z",
"spacegroup": 92
},
{
"id": "mp-729824",
"created_at": "2022-09-04T14:39:06.038195Z",
"structure_string": "Mn6 Mo4 H68 C44 N32 O10\n1.0\n11.785489 6.312209 -5.816275\n-11.785489 6.312209 5.816275\n-0.010224 0.000000 13.669698\nMn Mo H C N O\n6 4 68 44 32 10\ndirect\n0.067201 0.067201 0.250000 Mn\n0.932799 0.932799 0.750000 Mn\n0.304022 0.728770 0.539574 Mn\n0.728770 0.304022 0.960426 Mn\n0.695978 0.271230 0.460426 Mn\n0.271230 0.695978 0.039574 Mn\n0.053130 0.338518 0.826289 Mo\n0.338518 0.053130 0.673711 Mo\n0.946870 0.661482 0.173711 Mo\n0.661482 0.946870 0.326289 Mo\n0.255698 0.320216 0.231578 H\n0.320216 0.255698 0.268422 H\n0.744302 0.679784 0.768422 H\n0.679784 0.744302 0.731578 H\n0.461675 0.649844 0.642118 H\n0.649844 0.461675 0.857882 H\n0.538325 0.350156 0.357882 H\n0.350156 0.538325 0.142118 H\n0.376555 0.588917 0.721986 H\n0.588917 0.376555 0.778014 H\n0.623445 0.411083 0.278014 H\n0.411083 0.623445 0.221986 H\n0.628098 0.545766 0.966729 H\n0.545766 0.628098 0.533271 H\n0.371902 0.454234 0.033271 H\n0.454234 0.371902 0.466729 H\n0.511714 0.492431 0.877278 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N\n0.165782 0.564483 0.618480 N\n0.564483 0.165782 0.881520 N\n0.834218 0.435517 0.381520 N\n0.435517 0.834218 0.118480 N\n0.912416 0.022783 0.283044 N\n0.022783 0.912416 0.216956 N\n0.087584 0.977217 0.716956 N\n0.977217 0.087584 0.783044 N\n0.825211 0.270374 0.613142 N\n0.270374 0.825211 0.886858 N\n0.174789 0.729626 0.386858 N\n0.729626 0.174789 0.113142 N\n0.855425 0.337529 0.891394 N\n0.337529 0.855425 0.608606 N\n0.144575 0.662471 0.108606 N\n0.662471 0.144575 0.391394 N\n0.209384 0.568963 0.951962 N\n0.568963 0.209384 0.548038 N\n0.790616 0.431037 0.048038 N\n0.431037 0.790616 0.451962 N\n0.340883 0.423048 0.864853 N\n0.423048 0.340883 0.635147 N\n0.659117 0.576952 0.135147 N\n0.576952 0.659117 0.364853 N\n0.345650 0.090185 0.088567 N\n0.090185 0.345650 0.411433 N\n0.654350 0.909815 0.911433 N\n0.909815 0.654350 0.588567 N\n0.241032 0.241032 0.250000 O\n0.758968 0.758968 0.750000 O\n0.424741 0.665998 0.675319 O\n0.665998 0.424741 0.824681 O\n0.575259 0.334002 0.324681 O\n0.334002 0.575259 0.175319 O\n0.599187 0.529132 0.893812 O\n0.529132 0.599187 0.606188 O\n0.400813 0.470868 0.106188 O\n0.470868 0.400813 0.393812 O\n",
"nsites": 164,
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"elements": [
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],
"chemical_system": "C-H-Mn-Mo-N-O",
"density": 1.5670312275441998,
"density_atomic": 0.08066521371311214,
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"volume_molar": 7.465598221084364,
"formula_full": "Mn6 Mo4 H68 C44 N32 O10",
"formula_reduced": "Mn3Mo2H34C22N16O5",
"formula_anonymous": "A2B3C5D16E22F34",
"energy": -1077.4423990399998,
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"energy_uncorrected": -1047.75639904,
"band_gap": 0.0174,
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"total_magnetization": 34.0,
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"updated_at": "2021-11-28T01:34:35.434000Z",
"spacegroup": 15
}
]
}