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{
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"id": "mp-721172",
"created_at": "2022-09-04T14:47:02.655372Z",
"structure_string": "Ca4 Mn2 Fe2 Si8 H10 O30\n1.0\n8.864562 0.000000 0.000000\n3.885788 8.172480 0.000000\n3.930249 0.476547 9.400467\nCa Mn Fe Si H O\n4 2 2 8 10 30\ndirect\n0.580622 0.815198 0.422467 Ca\n0.868230 0.301167 0.496748 Ca\n0.131770 0.698833 0.503252 Ca\n0.419378 0.184802 0.577533 Ca\n0.293306 0.983886 0.223870 Mn\n0.706694 0.016114 0.776130 Mn\n0.981371 0.157800 0.129613 Fe\n0.018629 0.842200 0.870387 Fe\n0.617267 0.797534 0.962495 Si\n0.040530 0.807220 0.212284 Si\n0.024883 0.510158 0.167417 Si\n0.616196 0.165158 0.218234 Si\n0.383804 0.834842 0.781766 Si\n0.975117 0.489842 0.832583 Si\n0.959470 0.192780 0.787716 Si\n0.382733 0.202466 0.037505 Si\n0.754182 0.558932 0.150704 H\n0.213305 0.972824 0.495115 H\n0.958417 0.605443 0.375189 H\n0.629759 0.319429 0.234001 H\n0.663709 0.357826 0.832504 H\n0.336291 0.642174 0.167496 H\n0.370241 0.680571 0.765999 H\n0.041583 0.394557 0.624811 H\n0.786695 0.027176 0.504885 H\n0.245818 0.441068 0.849296 H\n0.171930 0.957800 0.837674 O\n0.788028 0.618917 0.924974 O\n0.544080 0.813668 0.134684 O\n0.470827 0.785685 0.909001 O\n0.133929 0.530706 0.845441 O\n0.905164 0.804412 0.375257 O\n0.005894 0.705459 0.106307 O\n0.144447 0.929909 0.124155 O\n0.993676 0.494708 0.339018 O\n0.507593 0.088088 0.359293 O\n0.225741 0.656360 0.245015 O\n0.601595 0.520193 0.447024 O\n0.045748 0.172564 0.277364 O\n0.653269 0.562359 0.539487 O\n0.278440 0.881464 0.431497 O\n0.721560 0.118536 0.568503 O\n0.346731 0.437641 0.460513 O\n0.954252 0.827436 0.722636 O\n0.398405 0.479807 0.552976 O\n0.774259 0.343640 0.754985 O\n0.492407 0.911912 0.640707 O\n0.006324 0.505292 0.660982 O\n0.855553 0.070091 0.875845 O\n0.994106 0.294541 0.893693 O\n0.094836 0.195588 0.624743 O\n0.866071 0.469294 0.154559 O\n0.529173 0.214315 0.090999 O\n0.455920 0.186332 0.865316 O\n0.211972 0.381083 0.075026 O\n0.828070 0.042200 0.162326 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Ca",
"Mn",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Ca-Fe-H-Mn-O-Si",
"density": 2.673905560231109,
"density_atomic": 0.08222946213020614,
"volume": 681.0211151731343,
"volume_molar": 7.323580385901405,
"formula_full": "Ca4 Mn2 Fe2 Si8 H10 O30",
"formula_reduced": "Ca2MnFeSi4(HO3)5",
"formula_anonymous": "ABC2D4E5F15",
"energy": -387.72533726,
"energy_per_atom": -6.923666736785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.26733726,
"band_gap": 0.9706,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0009415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.399000Z",
"spacegroup": 2
},
{
"id": "mp-1233569",
"created_at": "2022-09-04T14:47:02.659015Z",
"structure_string": "Mg1 Fe3 Co2 Sb1 P6 O24\n1.0\n8.720635 -0.019224 -0.027418\n4.345543 -7.578589 0.001173\n4.356394 -2.530939 -7.134540\nMg Fe Co Sb P O\n1 3 2 1 6 24\ndirect\n0.379316 0.873037 0.874079 Mg\n0.103925 0.632294 0.631920 Fe\n0.744246 0.751956 0.752217 Fe\n0.925268 0.358207 0.357934 Fe\n0.988304 0.007940 0.000612 Co\n0.497975 0.499010 0.503226 Co\n0.544727 0.151398 0.151715 Sb\n0.229986 0.255179 0.550630 P\n0.230313 0.963598 0.254756 P\n0.231173 0.550581 0.963716 P\n0.731554 0.455549 0.061153 P\n0.732640 0.060782 0.751319 P\n0.731743 0.752096 0.455488 P\n0.062727 0.107479 0.342880 O\n0.062672 0.486768 0.106906 O\n0.061868 0.343735 0.487392 O\n0.193159 0.101930 0.745824 O\n0.410431 0.155860 0.408766 O\n0.285404 0.398068 0.550314 O\n0.194565 0.958246 0.101485 O\n0.283993 0.766993 0.398888 O\n0.563153 0.621810 0.008121 O\n0.286172 0.548892 0.766022 O\n0.742453 0.258559 0.077566 O\n0.563345 0.008351 0.806543 O\n0.412029 0.023219 0.155952 O\n0.195246 0.744607 0.958520 O\n0.717520 0.428774 0.255440 O\n0.411579 0.407782 0.024024 O\n0.720099 0.254098 0.597183 O\n0.743185 0.078387 0.920676 O\n0.717498 0.597877 0.429851 O\n0.562998 0.807817 0.622165 O\n0.743247 0.921105 0.258027 O\n0.909679 0.705117 0.489261 O\n0.909889 0.489179 0.895870 O\n0.910294 0.895596 0.705431 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Fe",
"Co",
"Sb",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Sb",
"density": 3.5350133743403918,
"density_atomic": 0.07866505131747004,
"volume": 470.34864123686134,
"volume_molar": 7.655420875143566,
"formula_full": "Mg1 Fe3 Co2 Sb1 P6 O24",
"formula_reduced": "MgFe3Co2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -281.27447966,
"energy_per_atom": -7.602012963783784,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.74247966,
"band_gap": 1.4184,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.012000Z",
"spacegroup": 146
}
]
}