HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=88",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=86",
"results": [
{
"id": "mp-1105281",
"created_at": "2022-09-04T14:44:43.134085Z",
"structure_string": "Cr2 N4 O8\n1.0\n0.000000 -7.058326 0.000000\n-3.846880 3.529163 1.486550\n-2.048455 0.000000 -9.102742\nCr N O\n2 4 8\ndirect\n0.201054 0.402108 0.191860 Cr\n0.798946 0.597892 0.808140 Cr\n0.432828 0.865655 0.252143 N\n0.567172 0.134345 0.747857 N\n0.892305 0.784609 0.298796 N\n0.107695 0.215391 0.701204 N\n0.370102 0.740204 0.366169 O\n0.629898 0.259796 0.633831 O\n0.037359 0.074717 0.338628 O\n0.962641 0.925283 0.661372 O\n0.958182 0.301856 0.106137 O\n0.343674 0.301856 0.106137 O\n0.041818 0.698144 0.893863 O\n0.656326 0.698144 0.893863 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O",
"density": 1.7801902003149646,
"density_atomic": 0.05211124436713103,
"volume": 268.6560294236698,
"volume_molar": 11.556317322943151,
"formula_full": "Cr2 N4 O8",
"formula_reduced": "Cr(NO2)2",
"formula_anonymous": "AB2C4",
"energy": -97.35354574,
"energy_per_atom": -6.953824695714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.85954574,
"band_gap": 0.0594000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998273,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.383000Z",
"spacegroup": 12
},
{
"id": "mp-774359",
"created_at": "2022-09-04T14:44:29.108152Z",
"structure_string": "V6 O2 F22\n1.0\n5.198864 0.000000 0.000000\n0.152572 5.348780 0.000000\n0.080499 2.674330 14.789105\nV O F\n6 2 22\ndirect\n0.000000 0.000000 0.000000 V\n0.500084 0.166259 0.666759 V\n0.000144 0.333696 0.333224 V\n0.500000 0.500000 0.000000 V\n0.999856 0.666304 0.666776 V\n0.499916 0.833741 0.333241 V\n0.231554 0.726418 0.012694 O\n0.768446 0.273582 0.987306 O\n0.186664 0.009649 0.362399 F\n0.273036 0.215046 0.026772 F\n0.690223 0.152302 0.309928 F\n0.074816 0.071880 0.882329 F\n0.407068 0.210883 0.551653 F\n0.091767 0.362014 0.218871 F\n0.590919 0.118845 0.781431 F\n0.907966 0.304741 0.448148 F\n0.573916 0.467748 0.117444 F\n0.186503 0.342562 0.694990 F\n0.310313 0.515380 0.357079 F\n0.689687 0.484620 0.642921 F\n0.813497 0.657438 0.305010 F\n0.426084 0.532252 0.882556 F\n0.092034 0.695259 0.551852 F\n0.409081 0.881155 0.218569 F\n0.908233 0.637986 0.781129 F\n0.592932 0.789117 0.448347 F\n0.925184 0.928120 0.117671 F\n0.309777 0.847698 0.690072 F\n0.726964 0.784954 0.973228 F\n0.813336 0.990351 0.637601 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.0510072865497033,
"density_atomic": 0.07294846711349226,
"volume": 411.2492172498484,
"volume_molar": 8.255335579061358,
"formula_full": "V6 O2 F22",
"formula_reduced": "V3OF11",
"formula_anonymous": "AB3C11",
"energy": -192.264654,
"energy_per_atom": -6.4088218,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.526654,
"band_gap": 0.7323999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0112941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.430000Z",
"spacegroup": 2
},
{
"id": "mp-1100748",
"created_at": "2022-09-04T14:44:42.534007Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.462801 10.683314 0.000000\n-1.462801 10.683314 0.000000\n0.000000 4.130059 9.298899\nLi Mn Co O\n9 2 5 16\ndirect\n0.881151 0.881151 0.676441 Li\n0.118849 0.118849 0.323559 Li\n0.383572 0.383572 0.931212 Li\n0.379594 0.379594 0.426545 Li\n0.616428 0.616428 0.068788 Li\n0.886062 0.886062 0.182394 Li\n0.113938 0.113938 0.817606 Li\n0.620406 0.620406 0.573455 Li\n0.500000 0.500000 0.000000 Li\n0.249981 0.249981 0.873003 Mn\n0.750019 0.750019 0.126997 Mn\n0.500000 0.500000 0.500000 Co\n0.997211 0.997211 0.766769 Co\n0.251238 0.251238 0.379318 Co\n0.748762 0.748762 0.620682 Co\n0.002789 0.002789 0.233231 Co\n0.802410 0.802410 0.912554 O\n0.055363 0.055363 0.538049 O\n0.304909 0.304909 0.147458 O\n0.305059 0.305059 0.674330 O\n0.557599 0.557599 0.288399 O\n0.809744 0.809744 0.407799 O\n0.061309 0.061309 0.045576 O\n0.557260 0.557260 0.780394 O\n0.944637 0.944637 0.461951 O\n0.197590 0.197590 0.087446 O\n0.442401 0.442401 0.711601 O\n0.442740 0.442740 0.219606 O\n0.695091 0.695091 0.852542 O\n0.938691 0.938691 0.954424 O\n0.190256 0.190256 0.592201 O\n0.694941 0.694941 0.325670 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1308127296453465,
"density_atomic": 0.11010250761124898,
"volume": 290.63824879435003,
"volume_molar": 5.469576388998362,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -206.49571897,
"energy_per_atom": -6.4529912178125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.97771897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7741198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.702000Z",
"spacegroup": 12
},
{
"id": "mp-1094016",
"created_at": "2022-09-04T14:44:42.605047Z",
"structure_string": "Yb2 Mn2 Sb4\n1.0\n-2.199577 2.199577 10.186742\n2.199577 -2.199577 10.186742\n2.199577 2.199577 -10.186742\nYb Mn Sb\n2 2 4\ndirect\n0.879139 0.879139 0.000000 Yb\n0.120861 0.120861 0.000000 Yb\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.674261 0.674261 0.000000 Sb\n0.325739 0.325739 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Yb",
"Mn",
"Sb"
],
"chemical_system": "Mn-Sb-Yb",
"density": 7.943014431563076,
"density_atomic": 0.040580402391373324,
"volume": 197.13949415397266,
"volume_molar": 14.840022289380258,
"formula_full": "Yb2 Mn2 Sb4",
"formula_reduced": "YbMnSb2",
"formula_anonymous": "ABC2",
"energy": -42.01159767,
"energy_per_atom": -5.25144970875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.24359767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0888801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.065000Z",
"spacegroup": 139
},
{
"id": "mp-1221022",
"created_at": "2022-09-04T14:44:24.536184Z",
"structure_string": "Na1 Nb4 P6 O24\n1.0\n7.874505 -4.441182 0.000000\n7.874505 4.441182 0.000000\n5.369701 0.000000 7.273118\nNa Nb P O\n1 4 6 24\ndirect\n0.500000 0.500000 0.500000 Na\n0.354676 0.354676 0.354676 Nb\n0.858526 0.858526 0.858526 Nb\n0.645325 0.645324 0.645324 Nb\n0.141474 0.141474 0.141474 Nb\n0.960594 0.537288 0.250118 P\n0.250118 0.960594 0.537288 P\n0.537288 0.250118 0.960594 P\n0.749882 0.039406 0.462712 P\n0.462712 0.749882 0.039406 P\n0.039406 0.462712 0.749882 P\n0.287328 0.124420 0.506672 O\n0.506672 0.287328 0.124420 O\n0.124420 0.506672 0.287328 O\n0.003489 0.629372 0.786386 O\n0.786386 0.003489 0.629372 O\n0.629372 0.786386 0.003489 O\n0.712672 0.875580 0.493328 O\n0.493328 0.712672 0.875580 O\n0.875580 0.493328 0.712672 O\n0.996511 0.370628 0.213614 O\n0.213614 0.996511 0.370628 O\n0.370628 0.213614 0.996511 O\n0.218472 0.438918 0.582948 O\n0.582948 0.218472 0.438918 O\n0.438918 0.582948 0.218472 O\n0.082096 0.936249 0.713070 O\n0.713070 0.082096 0.936249 O\n0.936249 0.713070 0.082096 O\n0.781528 0.561082 0.417052 O\n0.417052 0.781528 0.561082 O\n0.561082 0.417052 0.781528 O\n0.917904 0.063751 0.286930 O\n0.286930 0.917904 0.063751 O\n0.063751 0.286930 0.917904 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Na",
"Nb",
"P",
"O"
],
"chemical_system": "Na-Nb-O-P",
"density": 3.1481354301990323,
"density_atomic": 0.06880113154333733,
"volume": 508.712563512909,
"volume_molar": 8.752967611014794,
"formula_full": "Na1 Nb4 P6 O24",
"formula_reduced": "NaNb4(PO4)6",
"formula_anonymous": "AB4C6D24",
"energy": -291.44358973,
"energy_per_atom": -8.326959706571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.95558973,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9951388,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.520000Z",
"spacegroup": 148
},
{
"id": "mp-757183",
"created_at": "2022-09-04T14:44:29.236747Z",
"structure_string": "Li2 Fe2 Si6 O16\n1.0\n4.455006 6.673021 -0.073286\n-3.340243 6.276250 0.058564\n-3.197271 -0.585435 6.329268\nLi Fe Si O\n2 2 6 16\ndirect\n0.817659 0.830016 0.802123 Li\n0.182341 0.169984 0.197877 Li\n0.204010 0.728866 0.145453 Fe\n0.795990 0.271134 0.854547 Fe\n0.211437 0.556786 0.731671 Si\n0.448838 0.735588 0.620953 Si\n0.176098 0.148782 0.743788 Si\n0.823902 0.851218 0.256212 Si\n0.551162 0.264412 0.379047 Si\n0.788563 0.443214 0.268329 Si\n0.121937 0.696747 0.871820 O\n0.361038 0.935305 0.720154 O\n0.033844 0.699042 0.484303 O\n0.308162 0.839874 0.363906 O\n0.107598 0.085384 0.925520 O\n0.431683 0.529450 0.743496 O\n0.272934 0.297379 0.813564 O\n0.705075 0.595252 0.709432 O\n0.294925 0.404748 0.290568 O\n0.727066 0.702621 0.186436 O\n0.568317 0.470550 0.256504 O\n0.892402 0.914616 0.074480 O\n0.691838 0.160126 0.636094 O\n0.966156 0.300958 0.515697 O\n0.638963 0.064695 0.279846 O\n0.878063 0.303253 0.128180 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.896656333340318,
"density_atomic": 0.08245158330066725,
"volume": 315.33657643890984,
"volume_molar": 7.3038509618908245,
"formula_full": "Li2 Fe2 Si6 O16",
"formula_reduced": "LiFeSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -205.45997932,
"energy_per_atom": -7.902306896923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.95597932,
"band_gap": 2.4191000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9984354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.459000Z",
"spacegroup": 2
},
{
"id": "mp-772167",
"created_at": "2022-09-04T14:44:29.318888Z",
"structure_string": "Cr3 Fe3 P6 O24\n1.0\n7.207490 -4.302865 0.000000\n7.207490 4.302865 0.000000\n4.638684 0.000000 6.996083\nCr Fe P O\n3 3 6 24\ndirect\n0.998891 0.998891 0.998891 Cr\n0.142173 0.142173 0.142173 Cr\n0.500571 0.500571 0.500571 Cr\n0.646979 0.646979 0.646979 Fe\n0.853568 0.853568 0.853568 Fe\n0.352973 0.352973 0.352973 Fe\n0.952209 0.250260 0.546021 P\n0.546021 0.952209 0.250260 P\n0.250260 0.546021 0.952209 P\n0.750202 0.451665 0.049977 P\n0.451665 0.049977 0.750202 P\n0.049977 0.750202 0.451665 P\n0.505991 0.105606 0.324686 O\n0.324686 0.505991 0.105606 O\n0.105606 0.324686 0.505991 O\n0.939459 0.093928 0.749888 O\n0.992909 0.179912 0.390259 O\n0.747906 0.405409 0.563192 O\n0.749888 0.939459 0.093928 O\n0.563192 0.747906 0.405409 O\n0.824742 0.605963 0.006316 O\n0.405409 0.563192 0.747906 O\n0.906991 0.247928 0.062734 O\n0.605963 0.006316 0.824742 O\n0.390259 0.992909 0.179912 O\n0.093928 0.749888 0.939459 O\n0.594941 0.437838 0.252685 O\n0.179912 0.390259 0.992909 O\n0.437838 0.252685 0.594941 O\n0.247928 0.062734 0.906991 O\n0.252685 0.594941 0.437838 O\n0.006316 0.824742 0.605963 O\n0.062734 0.906991 0.247928 O\n0.894646 0.678183 0.492387 O\n0.678183 0.492387 0.894646 O\n0.492387 0.894646 0.678183 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cr",
"Fe",
"P",
"O"
],
"chemical_system": "Cr-Fe-O-P",
"density": 3.4185720447800265,
"density_atomic": 0.08296134470614151,
"volume": 433.93703570640133,
"volume_molar": 7.258971972225264,
"formula_full": "Cr3 Fe3 P6 O24",
"formula_reduced": "CrFe(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -292.81220001,
"energy_per_atom": -8.133672222500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.55920001,
"band_gap": 1.8281,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0004953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.739000Z",
"spacegroup": 146
},
{
"id": "mp-1216372",
"created_at": "2022-09-04T14:44:17.153473Z",
"structure_string": "V1 Fe3 Cu4 O8\n1.0\n-1.536334 -2.661008 0.000000\n1.536334 -2.661008 0.000000\n0.000000 -1.774005 23.094074\nV Fe Cu O\n1 3 4 8\ndirect\n0.625000 0.625000 0.125000 V\n0.874958 0.874958 0.375126 Fe\n0.125000 0.125000 0.625000 Fe\n0.375042 0.375042 0.874874 Fe\n0.000035 0.000035 0.999895 Cu\n0.249965 0.249965 0.250105 Cu\n0.499922 0.499922 0.500235 Cu\n0.750078 0.750078 0.749765 Cu\n0.276714 0.276714 0.169858 O\n0.526600 0.526600 0.420200 O\n0.776721 0.776721 0.669836 O\n0.026700 0.026700 0.919901 O\n0.973286 0.973286 0.080142 O\n0.223300 0.223300 0.330099 O\n0.473279 0.473279 0.580164 O\n0.723400 0.723400 0.829800 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"V",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-O-V",
"density": 5.282169453352534,
"density_atomic": 0.08473398115360681,
"volume": 188.8262510762359,
"volume_molar": 7.107114144776213,
"formula_full": "V1 Fe3 Cu4 O8",
"formula_reduced": "VFe3(CuO2)4",
"formula_anonymous": "AB3C4D8",
"energy": -113.67974083,
"energy_per_atom": -7.104983801875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.71574083,
"band_gap": 0.7823000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0023893,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.606000Z",
"spacegroup": 166
},
{
"id": "mp-1183910",
"created_at": "2022-09-04T14:44:43.345970Z",
"structure_string": "Dy1 Pu3\n1.0\n-2.415523 2.415523 4.842359\n2.415523 -2.415523 4.842359\n2.415523 2.415523 -4.842359\nDy Pu\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.750000 0.250000 0.500000 Pu\n0.250000 0.750000 0.500000 Pu\n0.500000 0.500000 0.000000 Pu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Dy",
"Pu"
],
"chemical_system": "Dy-Pu",
"density": 13.142867001438809,
"density_atomic": 0.03539326779205167,
"volume": 113.01584311178769,
"volume_molar": 17.01493288323155,
"formula_full": "Dy1 Pu3",
"formula_reduced": "DyPu3",
"formula_anonymous": "AB3",
"energy": -46.65258523,
"energy_per_atom": -11.6631463075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.65258523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.7617735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44Z",
"spacegroup": 139
},
{
"id": "mp-1234147",
"created_at": "2022-09-04T14:44:24.937302Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.483499 -0.091393 -0.095445\n4.288039 -7.630178 -0.033255\n4.314250 -2.572225 -7.236789\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.751751 0.137998 0.357073 Mg\n0.067689 0.639706 0.649470 Ti\n0.427739 0.852706 0.861413 Ti\n0.942751 0.363045 0.346448 Ti\n0.998573 0.998508 0.988166 Fe\n0.490706 0.517520 0.500084 Fe\n0.552766 0.151687 0.147733 Co\n0.269165 0.244831 0.546444 P\n0.235711 0.955874 0.249797 P\n0.257435 0.544032 0.949427 P\n0.747599 0.458346 0.044607 P\n0.749335 0.040714 0.751881 P\n0.752860 0.742335 0.465903 P\n0.034660 0.105128 0.312864 O\n0.074266 0.495888 0.107484 O\n0.108422 0.298657 0.478285 O\n0.236826 0.085798 0.737519 O\n0.471378 0.186254 0.403233 O\n0.267836 0.407144 0.576319 O\n0.222201 0.934418 0.090531 O\n0.259247 0.760422 0.408069 O\n0.564700 0.611503 0.006398 O\n0.266934 0.569580 0.756316 O\n0.777116 0.255688 0.071611 O\n0.563901 0.996696 0.828058 O\n0.402507 0.011981 0.195415 O\n0.226064 0.740201 0.939151 O\n0.723567 0.433617 0.245251 O\n0.440828 0.394621 0.981173 O\n0.725638 0.226756 0.578031 O\n0.783462 0.061413 0.895227 O\n0.730443 0.597084 0.431677 O\n0.572551 0.806488 0.622866 O\n0.784090 0.915704 0.286459 O\n0.933743 0.654562 0.519270 O\n0.928261 0.504242 0.893195 O\n0.922898 0.884570 0.677148 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Ti",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Ti",
"density": 3.2591833009469666,
"density_atomic": 0.07994745998310299,
"volume": 462.8039465896728,
"volume_molar": 7.532623001747382,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -300.49359403,
"energy_per_atom": -8.121448487297297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.85559403,
"band_gap": 0.1192000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.754000Z",
"spacegroup": 1
},
{
"id": "mp-781055",
"created_at": "2022-09-04T14:44:29.481359Z",
"structure_string": "Fe6 O2 F10\n1.0\n4.849395 0.000000 0.000000\n0.105455 5.828343 0.000000\n0.165939 0.518026 7.912674\nFe O F\n6 2 10\ndirect\n0.524802 0.809515 0.666831 Fe\n0.500000 0.500000 0.000000 Fe\n0.475198 0.190485 0.333169 Fe\n0.981131 0.345782 0.674652 Fe\n0.018869 0.654218 0.325348 Fe\n0.000000 0.000000 0.000000 Fe\n0.683093 0.537057 0.781731 O\n0.316907 0.462943 0.218269 O\n0.798445 0.359334 0.431573 F\n0.798863 0.028033 0.763885 F\n0.790818 0.706374 0.099403 F\n0.698599 0.201504 0.099653 F\n0.697057 0.871083 0.432216 F\n0.302943 0.128917 0.567784 F\n0.301401 0.798496 0.900347 F\n0.201137 0.971967 0.236115 F\n0.201555 0.640666 0.568427 F\n0.209182 0.293626 0.900597 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.136085883764514,
"density_atomic": 0.08048530038342197,
"volume": 223.6433226222706,
"volume_molar": 7.4822864936967,
"formula_full": "Fe6 O2 F10",
"formula_reduced": "Fe3OF5",
"formula_anonymous": "AB3C5",
"energy": -121.99223225,
"energy_per_atom": -6.777346236111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.46223225,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9993081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.151000Z",
"spacegroup": 2
},
{
"id": "mp-1221775",
"created_at": "2022-09-04T14:44:24.938412Z",
"structure_string": "Mn2 H14 C6 N2 O12\n1.0\n-3.705850 -6.418719 0.000000\n-3.813123 6.480653 0.088078\n0.100540 -0.058047 -8.580217\nMn H C N O\n2 14 6 2 12\ndirect\n0.665376 0.332729 0.749597 Mn\n0.332647 0.667271 0.250403 Mn\n0.002209 0.580997 0.501450 H\n0.578670 0.000000 0.500000 H\n0.421212 0.419003 0.498550 H\n0.003239 0.421722 0.001434 H\n0.421578 0.000000 0.000000 H\n0.581517 0.578278 0.998566 H\n0.103166 0.075410 0.657905 H\n0.916493 0.849381 0.721757 H\n0.027756 0.924590 0.342095 H\n0.067112 0.150619 0.278243 H\n0.077477 0.970353 0.157452 H\n0.847750 0.933451 0.222095 H\n0.107124 0.029647 0.842548 H\n0.914299 0.066549 0.777905 H\n0.998706 0.431813 0.497657 C\n0.429281 0.000000 0.500000 C\n0.566893 0.568187 0.502343 C\n0.999591 0.567147 0.001255 C\n0.571325 0.000000 0.000000 C\n0.432444 0.432853 0.998745 C\n0.007862 0.003856 0.750052 N\n0.004005 0.996144 0.249948 N\n0.890185 0.302701 0.598202 O\n0.403289 0.109146 0.603295 O\n0.700598 0.595903 0.607546 O\n0.587484 0.697299 0.401798 O\n0.294143 0.890854 0.396705 O\n0.104695 0.404097 0.392454 O\n0.108903 0.703657 0.104082 O\n0.597850 0.896893 0.103987 O\n0.300797 0.412576 0.101043 O\n0.405246 0.296343 0.895918 O\n0.700957 0.103107 0.896013 O\n0.888221 0.587424 0.898957 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 1.660795290488574,
"density_atomic": 0.08653982172606363,
"volume": 415.9934615298347,
"volume_molar": 6.958808834923082,
"formula_full": "Mn2 H14 C6 N2 O12",
"formula_reduced": "MnH7C3NO6",
"formula_anonymous": "ABC3D6E7",
"energy": -238.89067336,
"energy_per_atom": -6.635852037777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.58867336,
"band_gap": 3.5713,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9986305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.968000Z",
"spacegroup": 5
}
]
}