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{
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"results": [
{
"id": "mp-542565",
"created_at": "2022-09-04T14:44:17.076505Z",
"structure_string": "Nd6 Sb10 Pd12\n1.0\n4.494446 0.000000 0.000000\n0.000000 10.126235 0.000000\n0.000000 0.000000 13.591793\nNd Sb Pd\n6 10 12\ndirect\n0.000000 0.243398 0.000000 Nd\n0.500000 0.756602 0.500000 Nd\n0.000000 0.245049 0.323512 Nd\n0.500000 0.754951 0.176488 Nd\n0.000000 0.245049 0.676488 Nd\n0.500000 0.754951 0.823512 Nd\n0.000000 0.523819 0.126367 Sb\n0.500000 0.476181 0.373633 Sb\n0.000000 0.523819 0.873633 Sb\n0.500000 0.476181 0.626367 Sb\n0.000000 0.862766 0.337295 Sb\n0.500000 0.137234 0.162705 Sb\n0.000000 0.862766 0.662705 Sb\n0.500000 0.137234 0.837295 Sb\n0.000000 0.826876 0.000000 Sb\n0.500000 0.173124 0.500000 Sb\n0.000000 0.990268 0.159954 Pd\n0.500000 0.009732 0.340046 Pd\n0.000000 0.990268 0.840046 Pd\n0.500000 0.009732 0.659954 Pd\n0.500000 0.981453 0.000000 Pd\n0.000000 0.018547 0.500000 Pd\n0.000000 0.602668 0.317762 Pd\n0.500000 0.397332 0.182238 Pd\n0.000000 0.602668 0.682238 Pd\n0.500000 0.397332 0.817762 Pd\n0.500000 0.527534 0.000000 Pd\n0.000000 0.472466 0.500000 Pd\n",
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"formula_full": "Nd6 Sb10 Pd12",
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"spacegroup": 59
},
{
"id": "mp-1176219",
"created_at": "2022-09-04T14:44:17.103506Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.018682 0.000000 0.000000\n0.446958 9.900170 0.000000\n0.395959 2.097246 9.748938\nLi Mn Co O\n9 2 5 16\ndirect\n0.005773 0.248495 0.125666 Li\n0.503700 0.747527 0.128513 Li\n0.497427 0.244478 0.375789 Li\n0.002149 0.753362 0.373308 Li\n0.996245 0.246189 0.627769 Li\n0.502850 0.757210 0.622136 Li\n0.495596 0.250994 0.873202 Li\n0.996105 0.752088 0.873237 Li\n0.999940 0.000319 0.499781 Li\n0.999896 0.999515 0.000282 Mn\n0.999974 0.501507 0.749445 Mn\n0.500582 0.500596 0.003268 Co\n0.509833 0.000875 0.260648 Co\n0.999884 0.498675 0.250412 Co\n0.499475 0.499364 0.496524 Co\n0.490037 0.999336 0.739372 Co\n0.525605 0.111118 0.074368 O\n0.985563 0.613177 0.069939 O\n0.029034 0.114384 0.307642 O\n0.536298 0.612477 0.315531 O\n0.502729 0.115283 0.582248 O\n0.986746 0.616370 0.564826 O\n0.023127 0.114076 0.818110 O\n0.533957 0.616542 0.820214 O\n0.465311 0.386479 0.184529 O\n0.977724 0.885293 0.182309 O\n0.015343 0.385387 0.431018 O\n0.496697 0.884603 0.417450 O\n0.464977 0.384566 0.679950 O\n0.970051 0.886205 0.692055 O\n0.012789 0.384877 0.934132 O\n0.474583 0.888634 0.926328 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.120699539165961,
"density_atomic": 0.1098329510603699,
"volume": 291.3515451516106,
"volume_molar": 5.483000048582796,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.47486462,
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"updated_at": "2021-11-28T01:36:28.830000Z",
"spacegroup": 1
},
{
"id": "mp-30445",
"created_at": "2022-09-04T14:44:17.124129Z",
"structure_string": "Zr2 Be26\n1.0\n0.000000 4.997859 4.997859\n4.997859 0.000000 4.997859\n4.997859 4.997859 0.000000\nZr Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.206988 0.793012 0.561922 Be\n0.061922 0.293012 0.706988 Be\n0.706988 0.938078 0.061922 Be\n0.061922 0.938078 0.293012 Be\n0.938078 0.061922 0.706988 Be\n0.938078 0.293012 0.061922 Be\n0.706988 0.061922 0.293012 Be\n0.561922 0.793012 0.438078 Be\n0.438078 0.793012 0.206988 Be\n0.793012 0.438078 0.561922 Be\n0.438078 0.206988 0.561922 Be\n0.793012 0.561922 0.206988 Be\n0.561922 0.206988 0.793012 Be\n0.206988 0.438078 0.793012 Be\n0.206988 0.561922 0.438078 Be\n0.706988 0.293012 0.938078 Be\n0.293012 0.061922 0.938078 Be\n0.293012 0.938078 0.706988 Be\n0.061922 0.706988 0.938078 Be\n0.938078 0.706988 0.293012 Be\n0.293012 0.706988 0.061922 Be\n0.561922 0.438078 0.206988 Be\n0.793012 0.206988 0.438078 Be\n0.438078 0.561922 0.793012 Be\n",
"nsites": 28,
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"elements": [
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"Be"
],
"chemical_system": "Be-Zr",
"density": 2.7717755747305075,
"density_atomic": 0.11214399850271202,
"volume": 249.67898749680185,
"volume_molar": 5.37000716971436,
"formula_full": "Zr2 Be26",
"formula_reduced": "ZrBe13",
"formula_anonymous": "AB13",
"energy": -119.86603832,
"energy_per_atom": -4.28092994,
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"updated_at": "2021-11-28T01:36:29.602000Z",
"spacegroup": 226
},
{
"id": "mp-778858",
"created_at": "2022-09-04T14:44:17.129109Z",
"structure_string": "Na12 Mn6 P8 O32\n1.0\n3.379701 10.082713 0.000000\n-3.379701 10.082713 0.000000\n0.000000 0.072665 10.936364\nNa Mn P O\n12 6 8 32\ndirect\n0.012594 0.811643 0.556828 Na\n0.179916 0.724026 0.314062 Na\n0.004770 0.487050 0.497618 Na\n0.056597 0.087908 0.348107 Na\n0.087908 0.056597 0.848107 Na\n0.249379 0.888106 0.073970 Na\n0.487050 0.004770 0.997618 Na\n0.724026 0.179916 0.814062 Na\n0.811643 0.012594 0.056828 Na\n0.399496 0.607610 0.737214 Na\n0.607610 0.399496 0.237214 Na\n0.888106 0.249379 0.573970 Na\n0.325966 0.358644 0.243052 Mn\n0.358644 0.325966 0.743052 Mn\n0.503893 0.999699 0.492192 Mn\n0.624472 0.685345 0.246757 Mn\n0.685345 0.624472 0.746757 Mn\n0.999699 0.503893 0.992192 Mn\n0.242083 0.602489 0.981854 P\n0.172496 0.227233 0.246921 P\n0.227233 0.172496 0.746921 P\n0.602489 0.242083 0.481854 P\n0.391548 0.766938 0.501926 P\n0.779007 0.817382 0.236601 P\n0.817382 0.779007 0.736601 P\n0.766938 0.391548 0.001926 P\n0.044786 0.677040 0.984435 O\n0.002670 0.685155 0.265035 O\n0.047600 0.636864 0.704857 O\n0.007815 0.295893 0.718447 O\n0.327609 0.548027 0.116459 O\n0.203446 0.296051 0.136989 O\n0.412617 0.403589 0.898909 O\n0.259081 0.237206 0.356513 O\n0.237206 0.259081 0.856513 O\n0.403589 0.412617 0.398909 O\n0.296051 0.203446 0.636989 O\n0.548027 0.327609 0.616459 O\n0.295893 0.007815 0.218447 O\n0.309823 0.968051 0.493422 O\n0.212112 0.826337 0.556689 O\n0.185719 0.780836 0.927641 O\n0.371611 0.945176 0.779730 O\n0.636864 0.047600 0.204857 O\n0.685155 0.002670 0.765035 O\n0.677040 0.044786 0.484435 O\n0.440236 0.682332 0.367139 O\n0.701865 0.795046 0.346431 O\n0.761722 0.736802 0.127099 O\n0.600181 0.589007 0.086011 O\n0.589007 0.600181 0.586011 O\n0.736802 0.761722 0.627099 O\n0.795046 0.701865 0.846431 O\n0.682332 0.440236 0.867139 O\n0.945176 0.371611 0.279730 O\n0.780836 0.185719 0.427641 O\n0.826337 0.212112 0.056689 O\n0.968051 0.309823 0.993422 O\n",
"nsites": 58,
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"elements": [
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"P",
"O"
],
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"density": 3.0416626288742883,
"density_atomic": 0.07781608113648047,
"volume": 745.3472232593499,
"volume_molar": 7.73894119576371,
"formula_full": "Na12 Mn6 P8 O32",
"formula_reduced": "Na6Mn3(PO4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -416.06861787,
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"energy_uncorrected": -384.07661787,
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"updated_at": "2021-11-28T01:36:25.468000Z",
"spacegroup": 9
},
{
"id": "mp-1328",
"created_at": "2022-09-04T14:44:17.128512Z",
"structure_string": "Sr2 Rh4\n1.0\n0.000000 3.890241 3.890241\n3.890241 0.000000 3.890241\n3.890241 3.890241 0.000000\nSr Rh\n2 4\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sr\n0.625000 0.125000 0.625000 Rh\n0.625000 0.625000 0.125000 Rh\n0.125000 0.625000 0.625000 Rh\n0.625000 0.625000 0.625000 Rh\n",
"nsites": 6,
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"elements": [
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"density": 8.276096981224457,
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"volume": 117.74962037223854,
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"formula_full": "Sr2 Rh4",
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"spacegroup": 227
},
{
"id": "mp-568466",
"created_at": "2022-09-04T14:44:20.664354Z",
"structure_string": "Li1 In1 Sn1\n1.0\n0.000000 3.391495 3.391495\n3.391495 0.000000 3.391495\n3.391495 3.391495 0.000000\nLi In Sn\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 3,
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"formula_full": "Li1 In1 Sn1",
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"updated_at": "2021-11-28T01:36:39.051000Z",
"spacegroup": 216
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{
"id": "mp-1107",
"created_at": "2022-09-04T14:44:16.906772Z",
"structure_string": "Th14 Rh6\n1.0\n5.015699 -8.687446 0.000000\n5.015699 8.687446 0.000000\n0.000000 0.000000 6.276205\nTh Rh\n14 6\ndirect\n0.666667 0.333333 0.581251 Th\n0.333333 0.666667 0.081251 Th\n0.871728 0.743457 0.746093 Th\n0.256543 0.128272 0.746093 Th\n0.871728 0.128272 0.746093 Th\n0.128272 0.256543 0.246093 Th\n0.743457 0.871728 0.246093 Th\n0.128272 0.871728 0.246093 Th\n0.458701 0.917403 0.538825 Th\n0.082597 0.541299 0.538825 Th\n0.458701 0.541299 0.538825 Th\n0.541299 0.082597 0.038825 Th\n0.917403 0.458701 0.038825 Th\n0.541299 0.458701 0.038825 Th\n0.184760 0.369520 0.801749 Rh\n0.630480 0.815240 0.801749 Rh\n0.184760 0.815240 0.801749 Rh\n0.815240 0.630480 0.301749 Rh\n0.369520 0.184760 0.301749 Rh\n0.815240 0.184760 0.301749 Rh\n",
"nsites": 20,
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"volume": 546.9538708054203,
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"formula_full": "Th14 Rh6",
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},
{
"id": "mp-1174542",
"created_at": "2022-09-04T14:44:16.909136Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.462429 16.841914 0.000000\n-1.462429 16.841914 0.000000\n0.000000 0.282671 5.127524\nLi Mn Co O\n8 2 4 14\ndirect\n0.569293 0.569293 0.148272 Li\n0.142967 0.142967 0.281653 Li\n0.714221 0.714221 0.428800 Li\n0.285779 0.285779 0.571200 Li\n0.857033 0.857033 0.718347 Li\n0.000000 0.000000 0.000000 Li\n0.430707 0.430707 0.851728 Li\n0.500000 0.500000 0.500000 Li\n0.069190 0.069190 0.631939 Mn\n0.930810 0.930810 0.368061 Mn\n0.642551 0.642551 0.783639 Co\n0.214108 0.214108 0.927706 Co\n0.785892 0.785892 0.072294 Co\n0.357449 0.357449 0.216361 Co\n0.540095 0.540095 0.805035 O\n0.108177 0.108177 0.929970 O\n0.679708 0.679708 0.089791 O\n0.251840 0.251840 0.232623 O\n0.822973 0.822973 0.379407 O\n0.960601 0.960601 0.652008 O\n0.395967 0.395967 0.514976 O\n0.604033 0.604033 0.485024 O\n0.177027 0.177027 0.620593 O\n0.748160 0.748160 0.767377 O\n0.320292 0.320292 0.910209 O\n0.891823 0.891823 0.070030 O\n0.039399 0.039399 0.347992 O\n0.459905 0.459905 0.194965 O\n",
"nsites": 28,
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"formula_full": "Li8 Mn2 Co4 O14",
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"formula_anonymous": "AB2C4D7",
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"spacegroup": 12
},
{
"id": "mp-608254",
"created_at": "2022-09-04T14:44:16.914525Z",
"structure_string": "Sm2 Cl2 F2\n1.0\n3.652387 0.000000 0.000000\n0.000000 3.652387 0.000000\n0.000000 0.000000 8.926312\nSm Cl F\n2 2 2\ndirect\n0.500000 0.000000 0.193229 Sm\n0.000000 0.500000 0.806771 Sm\n0.500000 0.000000 0.662856 Cl\n0.000000 0.500000 0.337144 Cl\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
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{
"id": "mp-1235357",
"created_at": "2022-09-04T14:44:16.918671Z",
"structure_string": "Li1 P4 Br12 O4\n1.0\n6.809246 -0.246049 0.005502\n-0.393868 9.925785 0.013834\n0.008902 0.013963 11.015436\nLi P Br O\n1 4 12 4\ndirect\n0.512914 0.988793 0.245515 Li\n0.378453 0.310545 0.246406 P\n0.610731 0.689531 0.745382 P\n0.900094 0.187567 0.744861 P\n0.096662 0.810292 0.245080 P\n0.801145 0.655663 0.588188 Br\n0.886611 0.006596 0.245525 Br\n0.323832 0.840151 0.413835 Br\n0.707361 0.151501 0.903976 Br\n0.198340 0.348000 0.405416 Br\n0.798113 0.658216 0.904417 Br\n0.388858 0.517058 0.746305 Br\n0.704149 0.149424 0.588164 Br\n0.094032 0.021237 0.745226 Br\n0.199370 0.348516 0.087239 Br\n0.323975 0.842768 0.076147 Br\n0.619663 0.468182 0.246179 Br\n0.526847 0.822125 0.743852 O\n0.006822 0.322708 0.743403 O\n0.447871 0.172310 0.246530 O\n0.984573 0.676317 0.244752 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"P",
"Br",
"O"
],
"chemical_system": "Br-Li-O-P",
"density": 2.576877398788475,
"density_atomic": 0.028247366804323357,
"volume": 743.4321275137715,
"volume_molar": 21.319299606639053,
"formula_full": "Li1 P4 Br12 O4",
"formula_reduced": "LiP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
"energy": -89.84188415000001,
"energy_per_atom": -4.27818495952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.68588415,
"band_gap": 0.4204,
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"is_magnetic": false,
"total_magnetization": 1.0004795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.738000Z",
"spacegroup": 6
},
{
"id": "mp-759021",
"created_at": "2022-09-04T14:44:16.919880Z",
"structure_string": "Li8 Mn8 P8 O36\n1.0\n5.636476 0.000000 0.000000\n0.000000 8.432132 0.000000\n0.000000 0.000000 15.345024\nLi Mn P O\n8 8 8 36\ndirect\n0.250000 0.037982 0.759884 Li\n0.250000 0.189068 0.134969 Li\n0.750000 0.310932 0.634969 Li\n0.750000 0.462018 0.259884 Li\n0.250000 0.537982 0.740116 Li\n0.250000 0.689068 0.365031 Li\n0.750000 0.810932 0.865031 Li\n0.750000 0.962018 0.240116 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.250000 0.204807 0.932472 Mn\n0.750000 0.295193 0.432472 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.250000 0.704807 0.567528 Mn\n0.750000 0.795193 0.067528 Mn\n0.750000 0.173052 0.081836 P\n0.250000 0.202017 0.335853 P\n0.750000 0.297983 0.835853 P\n0.250000 0.326948 0.581836 P\n0.750000 0.673052 0.418164 P\n0.250000 0.702017 0.164147 P\n0.750000 0.797983 0.664147 P\n0.250000 0.826948 0.918164 P\n0.250000 0.990840 0.963796 O\n0.250000 0.067260 0.411263 O\n0.750000 0.068135 0.427116 O\n0.250000 0.116806 0.249716 O\n0.750000 0.164634 0.180154 O\n0.524154 0.194018 0.849365 O\n0.975846 0.194018 0.849365 O\n0.016806 0.239892 0.549484 O\n0.483194 0.239892 0.549484 O\n0.516806 0.260108 0.049484 O\n0.983194 0.260108 0.049484 O\n0.024154 0.305982 0.349365 O\n0.475846 0.305982 0.349365 O\n0.250000 0.335366 0.680154 O\n0.750000 0.383194 0.749716 O\n0.250000 0.431865 0.927116 O\n0.750000 0.432740 0.911263 O\n0.750000 0.509160 0.463796 O\n0.250000 0.490840 0.536204 O\n0.250000 0.567260 0.088737 O\n0.750000 0.568135 0.072884 O\n0.250000 0.616806 0.250284 O\n0.750000 0.664634 0.319846 O\n0.524154 0.694018 0.650635 O\n0.975846 0.694018 0.650635 O\n0.016806 0.739892 0.950516 O\n0.483194 0.739892 0.950516 O\n0.516806 0.760108 0.450516 O\n0.983194 0.760108 0.450516 O\n0.024154 0.805982 0.150635 O\n0.475846 0.805982 0.150635 O\n0.250000 0.835366 0.819846 O\n0.750000 0.883194 0.750284 O\n0.250000 0.931865 0.572884 O\n0.750000 0.932740 0.588737 O\n0.750000 0.009160 0.036204 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.002725880304825,
"density_atomic": 0.08226945488639996,
"volume": 729.3107761908685,
"volume_molar": 7.320020253343778,
"formula_full": "Li8 Mn8 P8 O36",
"formula_reduced": "Li2Mn2P2O9",
"formula_anonymous": "A2B2C2D9",
"energy": -455.83865698,
"energy_per_atom": -7.597310949666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -417.76265698,
"band_gap": 0.2437,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.1025363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.936000Z",
"spacegroup": 62
},
{
"id": "mp-775221",
"created_at": "2022-09-04T14:44:16.921989Z",
"structure_string": "Fe3 Cu2 Sn1 P6 O24\n1.0\n8.625037 -0.036677 -0.025887\n4.311953 7.469917 -0.025888\n4.311953 2.477530 7.047140\nFe Cu Sn P O\n3 2 1 6 24\ndirect\n0.144935 0.144935 0.144935 Fe\n0.355296 0.355296 0.355296 Fe\n0.644119 0.644119 0.644119 Fe\n0.004157 0.004157 0.004157 Cu\n0.499711 0.499711 0.499711 Cu\n0.856437 0.856437 0.856437 Sn\n0.748463 0.451917 0.046121 P\n0.046121 0.748463 0.451917 P\n0.451917 0.046121 0.748463 P\n0.253538 0.539983 0.955697 P\n0.539983 0.955697 0.253538 P\n0.955697 0.253538 0.539983 P\n0.112336 0.313579 0.504406 O\n0.313579 0.504406 0.112336 O\n0.059893 0.913564 0.258519 O\n0.504406 0.112336 0.313579 O\n0.014565 0.809377 0.607657 O\n0.240759 0.585699 0.439098 O\n0.258519 0.059893 0.913564 O\n0.439098 0.240759 0.585699 O\n0.189315 0.386260 0.992955 O\n0.585699 0.439098 0.240759 O\n0.089217 0.738383 0.943162 O\n0.386260 0.992955 0.189315 O\n0.607657 0.014565 0.809377 O\n0.913564 0.258519 0.059893 O\n0.415089 0.556535 0.759544 O\n0.809377 0.607657 0.014565 O\n0.556535 0.759544 0.415089 O\n0.738383 0.943162 0.089217 O\n0.759544 0.415089 0.556535 O\n0.992955 0.189315 0.386260 O\n0.494001 0.885336 0.690378 O\n0.943162 0.089217 0.738383 O\n0.690378 0.494001 0.885336 O\n0.885336 0.690378 0.494001 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Fe",
"Cu",
"Sn",
"P",
"O"
],
"chemical_system": "Cu-Fe-O-P-Sn",
"density": 3.5781538901811856,
"density_atomic": 0.07890162226191362,
"volume": 456.26438301228006,
"volume_molar": 7.632467606318064,
"formula_full": "Fe3 Cu2 Sn1 P6 O24",
"formula_reduced": "Fe3Cu2Sn(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -267.44992672,
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"formation_energy": null,
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"energy_uncorrected": -244.19392672,
"band_gap": 0.0,
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"total_magnetization": 18.0024802,
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"updated_at": "2021-11-28T01:36:32.411000Z",
"spacegroup": 146
}
]
}