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{
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{
"id": "mp-1223871",
"created_at": "2022-09-04T14:45:14.668172Z",
"structure_string": "K4 Na1 Cl5\n1.0\n-4.934366 4.934366 3.142900\n4.934366 -4.934366 3.142900\n4.934366 4.934366 -3.142900\nK Na Cl\n4 1 5\ndirect\n0.598928 0.201198 0.800126 K\n0.201198 0.401072 0.602270 K\n0.798802 0.598928 0.397730 K\n0.401072 0.798802 0.199874 K\n0.000000 0.000000 0.000000 Na\n0.714405 0.906161 0.620566 Cl\n0.285595 0.093839 0.379434 Cl\n0.906161 0.285595 0.191756 Cl\n0.500000 0.500000 0.000000 Cl\n0.093839 0.714405 0.808244 Cl\n",
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{
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"structure_string": "Li4 Ag4 F16\n1.0\n4.854657 0.000000 0.000000\n0.000000 5.645234 0.000000\n0.000000 0.000000 11.332245\nLi Ag F\n4 4 16\ndirect\n0.000000 0.250000 0.062354 Li\n0.000000 0.750000 0.937646 Li\n0.500000 0.250000 0.562354 Li\n0.500000 0.750000 0.437646 Li\n0.000000 0.250000 0.331114 Ag\n0.000000 0.750000 0.668886 Ag\n0.500000 0.250000 0.831114 Ag\n0.500000 0.750000 0.168886 Ag\n0.216896 0.385987 0.199969 F\n0.216896 0.885987 0.800031 F\n0.250264 0.903286 0.050157 F\n0.250264 0.403286 0.949843 F\n0.249736 0.403286 0.449843 F\n0.249736 0.903286 0.550157 F\n0.283104 0.885987 0.300031 F\n0.283104 0.385987 0.699969 F\n0.716896 0.614013 0.300031 F\n0.716896 0.114013 0.699969 F\n0.750264 0.096714 0.449843 F\n0.750264 0.596714 0.550157 F\n0.749736 0.596714 0.050157 F\n0.749736 0.096714 0.949843 F\n0.783104 0.114013 0.199969 F\n0.783104 0.614013 0.800031 F\n",
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{
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.949793 0.000000 0.000000\n0.201308 5.955101 0.000000\n1.408568 1.703229 14.173092\nLi Mn Co O\n8 2 4 14\ndirect\n0.933957 0.210845 0.635415 Li\n0.500000 0.500000 0.500000 Li\n0.066043 0.789155 0.364585 Li\n0.355330 0.926602 0.786989 Li\n0.787767 0.642255 0.927747 Li\n0.212233 0.357745 0.072253 Li\n0.644670 0.073398 0.213011 Li\n0.500000 0.000000 0.500000 Li\n0.934373 0.720917 0.637902 Mn\n0.065627 0.279083 0.362098 Mn\n0.643546 0.568479 0.213332 Co\n0.219329 0.854558 0.071554 Co\n0.780671 0.145442 0.928446 Co\n0.356454 0.431521 0.786668 Co\n0.440053 0.488055 0.649616 O\n0.991873 0.743443 0.509774 O\n0.580522 0.066528 0.356200 O\n0.815423 0.189517 0.789744 O\n0.286553 0.898992 0.934173 O\n0.723832 0.614731 0.077848 O\n0.106309 0.335648 0.219732 O\n0.419478 0.933472 0.643800 O\n0.008127 0.256557 0.490226 O\n0.559947 0.511945 0.350384 O\n0.893691 0.664352 0.780268 O\n0.276168 0.385269 0.922152 O\n0.713447 0.101008 0.065827 O\n0.184577 0.810483 0.210256 O\n",
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{
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"created_at": "2022-09-04T14:45:14.239655Z",
"structure_string": "Sm12 Fe20 O48\n1.0\n-6.346195 6.346195 6.346195\n6.346195 -6.346195 6.346195\n6.346195 6.346195 -6.346195\nSm Fe O\n12 20 48\ndirect\n0.375000 0.750000 0.125000 Sm\n0.250000 0.375000 0.125000 Sm\n0.750000 0.125000 0.375000 Sm\n0.375000 0.125000 0.250000 Sm\n0.125000 0.375000 0.750000 Sm\n0.125000 0.250000 0.375000 Sm\n0.625000 0.250000 0.875000 Sm\n0.750000 0.625000 0.875000 Sm\n0.250000 0.875000 0.625000 Sm\n0.625000 0.875000 0.750000 Sm\n0.875000 0.625000 0.250000 Sm\n0.875000 0.750000 0.625000 Sm\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.625000 0.750000 0.375000 Fe\n0.250000 0.625000 0.375000 Fe\n0.750000 0.875000 0.125000 Fe\n0.625000 0.375000 0.250000 Fe\n0.125000 0.750000 0.875000 Fe\n0.875000 0.250000 0.125000 Fe\n0.750000 0.375000 0.625000 Fe\n0.125000 0.875000 0.250000 Fe\n0.250000 0.125000 0.875000 Fe\n0.375000 0.625000 0.750000 Fe\n0.375000 0.250000 0.625000 Fe\n0.875000 0.125000 0.750000 Fe\n0.527924 0.405173 0.822334 O\n0.822334 0.527924 0.405173 O\n0.794410 0.877249 0.972076 O\n0.417161 0.094827 0.622751 O\n0.877249 0.405173 0.082839 O\n0.677666 0.082839 0.705590 O\n0.822334 0.794410 0.417161 O\n0.405173 0.822334 0.527924 O\n0.622751 0.705590 0.527924 O\n0.417161 0.822334 0.794410 O\n0.405173 0.082839 0.877249 O\n0.094827 0.972076 0.677666 O\n0.972076 0.677666 0.094827 O\n0.794410 0.417161 0.822334 O\n0.527924 0.622751 0.705590 O\n0.705590 0.527924 0.622751 O\n0.082839 0.877249 0.405173 O\n0.972076 0.794410 0.877249 O\n0.082839 0.705590 0.677666 O\n0.377249 0.294410 0.472076 O\n0.622751 0.417161 0.094827 O\n0.094827 0.622751 0.417161 O\n0.705590 0.677666 0.082839 O\n0.677666 0.094827 0.972076 O\n0.472076 0.594827 0.177666 O\n0.177666 0.472076 0.594827 O\n0.205590 0.122751 0.027924 O\n0.582839 0.905173 0.377249 O\n0.122751 0.594827 0.917161 O\n0.322334 0.917161 0.294410 O\n0.177666 0.205590 0.582839 O\n0.594827 0.177666 0.472076 O\n0.322334 0.905173 0.027924 O\n0.294410 0.322334 0.917161 O\n0.905173 0.377249 0.582839 O\n0.122751 0.027924 0.205590 O\n0.377249 0.582839 0.905173 O\n0.917161 0.294410 0.322334 O\n0.027924 0.205590 0.122751 O\n0.917161 0.122751 0.594827 O\n0.294410 0.472076 0.377249 O\n0.472076 0.377249 0.294410 O\n0.205590 0.582839 0.177666 O\n0.027924 0.322334 0.905173 O\n0.905173 0.027924 0.322334 O\n0.594827 0.917161 0.122751 O\n0.582839 0.177666 0.205590 O\n0.877249 0.972076 0.794410 O\n",
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{
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"density_atomic": 0.07827972345138526,
"volume": 1788.4580300918594,
"volume_molar": 7.69310428611821,
"formula_full": "Na12 Fe4 P32 O92",
"formula_reduced": "Na3FeP8O23",
"formula_anonymous": "AB3C8D23",
"energy": -1028.54733594,
"energy_per_atom": -7.346766685285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -956.31933594,
"band_gap": 2.4377000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9927495,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.374000Z",
"spacegroup": 213
},
{
"id": "mp-30528",
"created_at": "2022-09-04T14:45:14.816664Z",
"structure_string": "Mn4 Tl4 Cl12\n1.0\n7.124932 0.000000 0.000000\n0.000000 7.142470 0.000000\n0.000000 0.000000 10.168150\nMn Tl Cl\n4 4 12\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.014373 0.999646 0.750000 Tl\n0.514373 0.500354 0.750000 Tl\n0.485627 0.499646 0.250000 Tl\n0.985627 0.000354 0.250000 Tl\n0.719579 0.280557 0.481234 Cl\n0.219579 0.219443 0.018766 Cl\n0.780421 0.780557 0.518766 Cl\n0.280421 0.719443 0.981234 Cl\n0.280421 0.719443 0.518766 Cl\n0.780421 0.780557 0.981234 Cl\n0.219579 0.219443 0.481234 Cl\n0.719579 0.280557 0.018766 Cl\n0.502219 0.961823 0.250000 Cl\n0.002219 0.538177 0.250000 Cl\n0.997781 0.461823 0.750000 Cl\n0.497781 0.038177 0.750000 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mn",
"Tl",
"Cl"
],
"chemical_system": "Cl-Mn-Tl",
"density": 4.693962479291351,
"density_atomic": 0.038650836951901,
"volume": 517.4532190567821,
"volume_molar": 15.580880609375281,
"formula_full": "Mn4 Tl4 Cl12",
"formula_reduced": "MnTlCl3",
"formula_anonymous": "ABC3",
"energy": -96.63137895,
"energy_per_atom": -4.8315689475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.26337895,
"band_gap": 1.2858,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0021083,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.672000Z",
"spacegroup": 62
}
]
}