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{
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{
"id": "mp-574438",
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"structure_string": "Th2 Ru4\n1.0\n0.000000 3.842398 3.842398\n3.842398 0.000000 3.842398\n3.842398 3.842398 0.000000\nTh Ru\n2 4\ndirect\n0.750000 0.750000 0.750000 Th\n0.500000 0.500000 0.500000 Th\n0.625000 0.125000 0.125000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.625000 Ru\n0.125000 0.125000 0.125000 Ru\n",
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{
"id": "mp-647247",
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"structure_string": "Er4 Ga20 Os6\n1.0\n8.908651 0.000000 0.000000\n0.000000 8.908651 0.000000\n0.000000 0.000000 6.406284\nEr Ga Os\n4 20 6\ndirect\n0.682632 0.182632 0.000000 Er\n0.317368 0.817368 0.000000 Er\n0.817368 0.682632 0.000000 Er\n0.182632 0.317368 0.000000 Er\n0.938700 0.206783 0.292624 Ga\n0.706783 0.438700 0.292624 Ga\n0.500000 0.000000 0.283762 Ga\n0.561300 0.706783 0.707376 Ga\n0.293217 0.561300 0.707376 Ga\n0.793217 0.938700 0.292624 Ga\n0.938700 0.206783 0.707376 Ga\n0.293217 0.561300 0.292624 Ga\n0.061300 0.793217 0.292624 Ga\n0.706783 0.438700 0.707376 Ga\n0.438700 0.293217 0.707376 Ga\n0.061300 0.793217 0.707376 Ga\n0.206783 0.061300 0.707376 Ga\n0.793217 0.938700 0.707376 Ga\n0.206783 0.061300 0.292624 Ga\n0.000000 0.500000 0.716238 Ga\n0.000000 0.500000 0.283762 Ga\n0.561300 0.706783 0.292624 Ga\n0.438700 0.293217 0.292624 Ga\n0.500000 0.000000 0.716238 Ga\n0.678698 0.178698 0.500000 Os\n0.821302 0.678698 0.500000 Os\n0.178698 0.321302 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.321302 0.821302 0.500000 Os\n0.500000 0.500000 0.000000 Os\n",
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"updated_at": "2021-11-28T01:38:19.306000Z",
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},
{
"id": "mp-1213629",
"created_at": "2022-09-04T14:47:40.667661Z",
"structure_string": "Fe4 S8 N4 O80\n1.0\n11.327984 0.000000 0.000000\n0.000000 11.327984 0.000000\n0.000000 0.000000 11.327984\nFe S N O\n4 8 4 80\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.229034 0.229034 0.229034 S\n0.770966 0.770966 0.770966 S\n0.270966 0.770966 0.729034 S\n0.770966 0.729034 0.270966 S\n0.729034 0.229034 0.270966 S\n0.229034 0.270966 0.729034 S\n0.729034 0.270966 0.770966 S\n0.270966 0.729034 0.229034 S\n0.000000 0.000000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.978436 0.941111 0.353032 O\n0.021564 0.058889 0.646968 O\n0.521564 0.058889 0.853032 O\n0.021564 0.441111 0.146968 O\n0.353032 0.978436 0.941111 O\n0.478436 0.941111 0.146968 O\n0.978436 0.558889 0.853032 O\n0.646968 0.021564 0.058889 O\n0.478436 0.558889 0.646968 O\n0.853032 0.521564 0.058889 O\n0.521564 0.441111 0.353032 O\n0.146968 0.478436 0.941111 O\n0.146968 0.021564 0.441111 O\n0.853032 0.978436 0.558889 O\n0.646968 0.478436 0.558889 O\n0.353032 0.521564 0.441111 O\n0.941111 0.353032 0.978436 O\n0.058889 0.646968 0.021564 O\n0.441111 0.146968 0.021564 O\n0.558889 0.853032 0.978436 O\n0.558889 0.646968 0.478436 O\n0.441111 0.353032 0.521564 O\n0.058889 0.853032 0.521564 O\n0.941111 0.146968 0.478436 O\n0.037114 0.508940 0.367076 O\n0.962886 0.491060 0.632924 O\n0.462886 0.491060 0.867076 O\n0.962886 0.008940 0.132924 O\n0.367076 0.037114 0.508940 O\n0.537114 0.508940 0.132924 O\n0.037114 0.991060 0.867076 O\n0.632924 0.962886 0.491060 O\n0.537114 0.991060 0.632924 O\n0.867076 0.462886 0.491060 O\n0.462886 0.008940 0.367076 O\n0.132924 0.537114 0.508940 O\n0.132924 0.962886 0.008940 O\n0.867076 0.037114 0.991060 O\n0.632924 0.537114 0.991060 O\n0.367076 0.462886 0.008940 O\n0.508940 0.367076 0.037114 O\n0.491060 0.632924 0.962886 O\n0.008940 0.132924 0.962886 O\n0.991060 0.867076 0.037114 O\n0.991060 0.632924 0.537114 O\n0.008940 0.367076 0.462886 O\n0.491060 0.867076 0.462886 O\n0.508940 0.132924 0.537114 O\n0.113649 0.210335 0.288795 O\n0.886351 0.789665 0.711205 O\n0.386351 0.789665 0.788795 O\n0.886351 0.710335 0.211205 O\n0.288795 0.113649 0.210335 O\n0.613649 0.210335 0.211205 O\n0.113649 0.289665 0.788795 O\n0.711205 0.886351 0.789665 O\n0.613649 0.289665 0.711205 O\n0.788795 0.386351 0.789665 O\n0.386351 0.710335 0.288795 O\n0.211205 0.613649 0.210335 O\n0.211205 0.886351 0.710335 O\n0.788795 0.113649 0.289665 O\n0.711205 0.613649 0.289665 O\n0.288795 0.386351 0.710335 O\n0.210335 0.288795 0.113649 O\n0.789665 0.711205 0.886351 O\n0.710335 0.211205 0.886351 O\n0.289665 0.788795 0.113649 O\n0.289665 0.711205 0.613649 O\n0.710335 0.288795 0.386351 O\n0.789665 0.788795 0.386351 O\n0.210335 0.211205 0.613649 O\n0.304788 0.304788 0.304788 O\n0.695212 0.695212 0.695212 O\n0.195212 0.695212 0.804788 O\n0.695212 0.804788 0.195212 O\n0.804788 0.304788 0.195212 O\n0.304788 0.195212 0.804788 O\n0.804788 0.195212 0.695212 O\n0.195212 0.804788 0.304788 O\n",
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"elements": [
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],
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"density": 2.0743310825414683,
"density_atomic": 0.06604095612315009,
"volume": 1453.6434000286683,
"volume_molar": 9.118797051893363,
"formula_full": "Fe4 S8 N4 O80",
"formula_reduced": "FeS2NO20",
"formula_anonymous": "ABC2D20",
"energy": -489.50660175,
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"spacegroup": 205
},
{
"id": "mp-1018096",
"created_at": "2022-09-04T14:47:40.744323Z",
"structure_string": "Ba2 N1 F1\n1.0\n6.875433 -2.019612 0.000000\n6.875433 2.019612 0.000000\n6.282185 0.000000 3.447398\nBa N F\n2 1 1\ndirect\n0.758384 0.758384 0.758384 Ba\n0.241616 0.241616 0.241616 Ba\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 F\n",
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"density": 5.33616745099278,
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"formula_full": "Ba2 N1 F1",
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},
{
"id": "mp-1247361",
"created_at": "2022-09-04T14:47:40.842262Z",
"structure_string": "Mn4 Fe2 N4\n1.0\n2.853950 0.000000 0.000000\n0.000000 2.854766 0.000000\n0.000000 0.000000 11.420362\nMn Fe N\n4 2 4\ndirect\n0.256166 0.250000 0.901538 Mn\n0.256166 0.250000 0.598462 Mn\n0.743834 0.750000 0.098462 Mn\n0.743834 0.750000 0.401538 Mn\n0.238475 0.250000 0.250000 Fe\n0.761525 0.750000 0.750000 Fe\n0.243916 0.250000 0.412496 N\n0.243916 0.250000 0.087504 N\n0.756084 0.750000 0.587504 N\n0.756084 0.750000 0.912496 N\n",
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{
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{
"id": "mp-1078483",
"created_at": "2022-09-04T14:47:40.933748Z",
"structure_string": "Ca4 Ge2 Pt4\n1.0\n2.837119 4.863074 0.000000\n-2.837119 4.863074 0.000000\n0.000000 1.685536 7.823416\nCa Ge Pt\n4 2 4\ndirect\n0.781977 0.522087 0.846500 Ca\n0.477913 0.218023 0.653500 Ca\n0.218023 0.477913 0.153500 Ca\n0.522087 0.781977 0.346500 Ca\n0.125518 0.874482 0.750000 Ge\n0.874482 0.125518 0.250000 Ge\n0.004650 0.739104 0.500504 Pt\n0.260896 0.995350 0.999496 Pt\n0.995350 0.260896 0.499496 Pt\n0.739104 0.004650 0.000504 Pt\n",
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],
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{
"id": "mp-1204081",
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"structure_string": "Cu12 Mo4 H96 C32 S12 I12 N8 O4\n1.0\n0.000000 10.014011 0.000000\n-0.122970 0.000000 15.095175\n18.611078 0.000000 -3.982769\nCu Mo H C S I N O\n12 4 96 32 12 12 8 4\ndirect\n0.694162 0.943058 0.284944 Cu\n0.194162 0.556942 0.715056 Cu\n0.305838 0.056942 0.715056 Cu\n0.805838 0.443058 0.284944 Cu\n0.673626 0.778489 0.116522 Cu\n0.173626 0.721511 0.883478 Cu\n0.326374 0.221511 0.883478 Cu\n0.826374 0.278489 0.116522 Cu\n0.691656 0.701535 0.283996 Cu\n0.191656 0.798465 0.716004 Cu\n0.308344 0.298465 0.716004 Cu\n0.808344 0.201535 0.283996 Cu\n0.851626 0.805243 0.223335 Mo\n0.351626 0.694757 0.776665 Mo\n0.148374 0.194757 0.776665 Mo\n0.648374 0.305243 0.223335 Mo\n0.069845 0.986499 0.134412 H\n0.569845 0.513501 0.865588 H\n0.930155 0.013501 0.865588 H\n0.430155 0.486499 0.134412 H\n0.198876 0.902422 0.125623 H\n0.698876 0.597578 0.874377 H\n0.801124 0.097578 0.874377 H\n0.301124 0.402422 0.125623 H\n0.186676 0.991025 0.206163 H\n0.686676 0.508975 0.793837 H\n0.813324 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