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{
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"results": [
{
"id": "mp-771089",
"created_at": "2022-09-04T14:40:43.311508Z",
"structure_string": "Li4 Mn1 Fe5 O12\n1.0\n4.429385 2.565716 0.000000\n-4.429385 2.565716 0.000000\n0.000000 0.121929 10.222172\nLi Mn Fe O\n4 1 5 12\ndirect\n0.636512 0.151894 0.250851 Li\n0.848106 0.363488 0.749149 Li\n0.147530 0.648810 0.248598 Li\n0.351190 0.852470 0.751402 Li\n0.999435 0.000565 0.500000 Mn\n0.838221 0.161779 0.000000 Fe\n0.337613 0.662387 0.500000 Fe\n0.662847 0.337153 0.500000 Fe\n0.165341 0.834659 0.000000 Fe\n0.501627 0.498373 0.000000 Fe\n0.678813 0.009574 0.607540 O\n0.990426 0.321187 0.392460 O\n0.500904 0.154744 0.894983 O\n0.169616 0.527910 0.895124 O\n0.845256 0.499096 0.105017 O\n0.173529 0.151752 0.098075 O\n0.472090 0.830384 0.104876 O\n0.008785 0.678643 0.606587 O\n0.314135 0.314831 0.599243 O\n0.321357 0.991215 0.393413 O\n0.685169 0.685865 0.400757 O\n0.848248 0.826471 0.901925 O\n",
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"elements": [
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],
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"volume": 232.3406462166329,
"volume_molar": 6.3599457990269315,
"formula_full": "Li4 Mn1 Fe5 O12",
"formula_reduced": "Li4MnFe5O12",
"formula_anonymous": "AB4C5D12",
"energy": -157.4960513,
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"band_gap": 0.0,
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"spacegroup": 5
},
{
"id": "mp-1105431",
"created_at": "2022-09-04T14:48:25.112417Z",
"structure_string": "Mn7 Pb1 O12\n1.0\n-3.784650 3.784650 3.784650\n3.784650 -3.784650 3.784650\n3.784650 3.784650 -3.784650\nMn Pb O\n7 1 12\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Pb\n0.181582 0.868780 0.687197 O\n0.818418 0.131220 0.312803 O\n0.818418 0.505615 0.687197 O\n0.181582 0.494385 0.312803 O\n0.868780 0.687197 0.181582 O\n0.131220 0.312803 0.818418 O\n0.505615 0.687197 0.818418 O\n0.494385 0.312803 0.181582 O\n0.687197 0.181582 0.868780 O\n0.312803 0.818418 0.131220 O\n0.687197 0.818418 0.505615 O\n0.312803 0.181582 0.494385 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mn-O-Pb",
"density": 6.00197998506943,
"density_atomic": 0.09223438076705918,
"volume": 216.8388819187785,
"volume_molar": 6.529171345779515,
"formula_full": "Mn7 Pb1 O12",
"formula_reduced": "Mn7PbO12",
"formula_anonymous": "AB7C12",
"energy": -165.49928813000002,
"energy_per_atom": -8.2749644065,
"energy_above_hull": null,
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"energy_uncorrected": -145.57928813,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:39:07.556000Z",
"spacegroup": 204
},
{
"id": "mp-1176674",
"created_at": "2022-09-04T14:47:15.898162Z",
"structure_string": "Li3 Mn6 B6 O18\n1.0\n5.306175 0.000000 0.000000\n0.321101 6.065138 0.000000\n2.286127 1.239482 11.535769\nLi Mn B O\n3 6 6 18\ndirect\n0.856362 0.129419 0.467029 Li\n0.192892 0.459866 0.799805 Li\n0.806314 0.534413 0.197959 Li\n0.015457 0.033557 0.786797 Mn\n0.648418 0.628458 0.880313 Mn\n0.313815 0.293494 0.546845 Mn\n0.686746 0.701686 0.453627 Mn\n0.357153 0.368465 0.116057 Mn\n0.983656 0.959861 0.211090 Mn\n0.742394 0.411762 0.664916 B\n0.076203 0.728800 0.995643 B\n0.411406 0.084961 0.330919 B\n0.586870 0.929395 0.670949 B\n0.925230 0.268983 0.002356 B\n0.257014 0.579369 0.335241 B\n0.682291 0.356165 0.986931 O\n0.103461 0.204502 0.914233 O\n0.992131 0.356646 0.681091 O\n0.554081 0.483531 0.750355 O\n0.679898 0.381550 0.556696 O\n0.013067 0.714460 0.885735 O\n0.659986 0.022849 0.347838 O\n0.640075 0.910975 0.784324 O\n0.221162 0.144825 0.420843 O\n0.767590 0.876259 0.579873 O\n0.343275 0.076776 0.222727 O\n0.346904 0.026448 0.656560 O\n0.979030 0.271789 0.115265 O\n0.312614 0.578536 0.447503 O\n0.446858 0.519401 0.247942 O\n0.010683 0.652139 0.315851 O\n0.897042 0.792710 0.085240 O\n0.322657 0.653203 0.008187 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1457550565598464,
"density_atomic": 0.08888840904163037,
"volume": 371.2520041228845,
"volume_molar": 6.774944928060942,
"formula_full": "Li3 Mn6 B6 O18",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -269.62586976,
"energy_per_atom": -8.170480901818182,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -247.25186976,
"band_gap": 0.0870000000000001,
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"updated_at": "2021-11-28T01:38:02.824000Z",
"spacegroup": 1
},
{
"id": "mp-757148",
"created_at": "2022-09-04T14:45:29.726776Z",
"structure_string": "Li5 Fe5 Cu2 O12\n1.0\n4.383140 2.694991 0.000000\n-4.383140 2.694991 0.000000\n0.000000 1.049322 9.735126\nLi Fe Cu O\n5 5 2 12\ndirect\n0.835627 0.651351 0.263950 Li\n0.678887 0.858444 0.737288 Li\n0.348649 0.164373 0.736050 Li\n0.141556 0.321113 0.262712 Li\n0.081234 0.918766 0.500000 Li\n0.916612 0.083388 0.000000 Fe\n0.000779 0.507339 0.739866 Fe\n0.492661 0.999221 0.260134 Fe\n0.583477 0.416523 0.000000 Fe\n0.415516 0.584484 0.500000 Fe\n0.749550 0.250450 0.500000 Cu\n0.250860 0.749140 0.000000 Cu\n0.050974 0.233031 0.617487 O\n0.766969 0.949026 0.382513 O\n0.833293 0.332695 0.130624 O\n0.667305 0.166707 0.869376 O\n0.702703 0.531674 0.621790 O\n0.468326 0.297297 0.378210 O\n0.562464 0.733351 0.110583 O\n0.266649 0.437536 0.889417 O\n0.342661 0.829106 0.636526 O\n0.170894 0.657339 0.363474 O\n0.230332 0.057976 0.113419 O\n0.942024 0.769668 0.886581 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Li-O",
"density": 4.570342290338953,
"density_atomic": 0.10435109423658372,
"volume": 229.9927966791364,
"volume_molar": 5.771037480782582,
"formula_full": "Li5 Fe5 Cu2 O12",
"formula_reduced": "Li5Fe5(CuO6)2",
"formula_anonymous": "A2B5C5D12",
"energy": -160.94048053,
"energy_per_atom": -6.705853355416667,
"energy_above_hull": null,
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"energy_uncorrected": -141.41648053,
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"updated_at": "2021-11-28T01:37:10.662000Z",
"spacegroup": 5
},
{
"id": "mp-753185",
"created_at": "2022-09-04T14:48:17.467285Z",
"structure_string": "Li3 Fe5 Ni2 O12\n1.0\n4.409038 2.610284 0.000000\n-4.409038 2.610284 0.000000\n0.000000 1.455391 9.589246\nLi Fe Ni O\n3 5 2 12\ndirect\n0.670153 0.850630 0.746413 Li\n0.149370 0.329847 0.253587 Li\n0.082667 0.917333 0.500000 Li\n0.921124 0.078876 0.000000 Fe\n0.579940 0.420060 0.000000 Fe\n0.426845 0.573155 0.500000 Fe\n0.496503 0.996341 0.254310 Fe\n0.003659 0.503497 0.745690 Fe\n0.746685 0.253315 0.500000 Ni\n0.244676 0.755324 0.000000 Ni\n0.855255 0.348870 0.121862 O\n0.651130 0.144745 0.878138 O\n0.931837 0.765808 0.880064 O\n0.720605 0.536960 0.608022 O\n0.463040 0.279395 0.391978 O\n0.771986 0.983579 0.385875 O\n0.547964 0.731808 0.116040 O\n0.234192 0.068163 0.119936 O\n0.369668 0.821590 0.622030 O\n0.268192 0.452036 0.883960 O\n0.016421 0.228014 0.614124 O\n0.178410 0.630332 0.377970 O\n",
"nsites": 22,
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"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.584850271422166,
"density_atomic": 0.09967279157795657,
"volume": 220.72222169871958,
"volume_molar": 6.041910399680071,
"formula_full": "Li3 Fe5 Ni2 O12",
"formula_reduced": "Li3Fe5(NiO6)2",
"formula_anonymous": "A2B3C5D12",
"energy": -154.34786351,
"energy_per_atom": -7.015811977727273,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:46.673000Z",
"spacegroup": 5
},
{
"id": "mp-1105343",
"created_at": "2022-09-04T14:46:14.932969Z",
"structure_string": "Sr1 Mn7 O12\n1.0\n-3.771323 3.771323 3.771323\n3.771323 -3.771323 3.771323\n3.771323 3.771323 -3.771323\nSr Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.179997 0.869170 0.689173 O\n0.820003 0.130830 0.310827 O\n0.820003 0.509176 0.689173 O\n0.179997 0.490824 0.310827 O\n0.869170 0.689173 0.179997 O\n0.130830 0.310827 0.820003 O\n0.509176 0.689173 0.820003 O\n0.490824 0.310827 0.179997 O\n0.689173 0.179997 0.869170 O\n0.310827 0.820003 0.130830 O\n0.689173 0.820003 0.509176 O\n0.310827 0.179997 0.490824 O\n",
"nsites": 20,
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"elements": [
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"Mn",
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],
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"density": 5.140355226079401,
"density_atomic": 0.09321564632019327,
"volume": 214.55625519454674,
"volume_molar": 6.460439848600209,
"formula_full": "Sr1 Mn7 O12",
"formula_reduced": "SrMn7O12",
"formula_anonymous": "AB7C12",
"energy": -167.87307999,
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"updated_at": "2021-11-28T01:37:28.978000Z",
"spacegroup": 204
},
{
"id": "mp-29283",
"created_at": "2022-09-04T14:39:21.728211Z",
"structure_string": "Ca1 Mn7 O12\n1.0\n-3.747732 3.747732 3.747732\n3.747732 -3.747732 3.747732\n3.747732 3.747732 -3.747732\nCa Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.178391 0.869812 0.691420 O\n0.821609 0.130188 0.308580 O\n0.821609 0.513029 0.691420 O\n0.178391 0.486971 0.308580 O\n0.869812 0.691420 0.178391 O\n0.130188 0.308580 0.821609 O\n0.513029 0.691420 0.821609 O\n0.486971 0.308580 0.178391 O\n0.691420 0.178391 0.869812 O\n0.308580 0.821609 0.130188 O\n0.691420 0.821609 0.513029 O\n0.308580 0.178391 0.486971 O\n",
"nsites": 20,
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],
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"volume": 210.55500642541523,
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"formula_full": "Ca1 Mn7 O12",
"formula_reduced": "CaMn7O12",
"formula_anonymous": "AB7C12",
"energy": -168.15883555,
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"updated_at": "2021-11-28T01:34:24.804000Z",
"spacegroup": 204
},
{
"id": "mp-1233817",
"created_at": "2022-09-04T14:39:19.558638Z",
"structure_string": "Ca1 Mn6 O5 F7\n1.0\n-4.732381 4.650622 2.974152\n0.554666 5.205354 -2.990216\n-5.619401 -0.691354 -3.247071\nCa Mn O F\n1 6 5 7\ndirect\n0.660321 0.333016 0.824129 Ca\n0.846612 0.745840 0.601177 Mn\n0.669505 0.338658 0.329465 Mn\n0.317936 0.765834 0.614106 Mn\n0.155775 0.311251 0.334344 Mn\n0.501568 0.927760 0.109855 Mn\n0.001371 0.955312 0.044111 Mn\n0.610380 0.592822 0.549086 O\n0.958025 0.203016 0.249278 O\n0.713680 0.090398 0.113018 O\n0.029854 0.834170 0.761766 O\n0.306754 0.990983 0.396720 O\n0.650171 0.072534 0.607012 F\n0.360114 0.276953 0.015686 F\n0.307476 0.846340 0.943339 F\n0.365871 0.446306 0.408182 F\n0.670949 0.591866 0.047552 F\n0.967923 0.389260 0.655921 F\n0.016826 0.673099 0.280668 F\n",
"nsites": 19,
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"elements": [
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"F"
],
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"density": 3.6909741783508654,
"density_atomic": 0.07247803093294164,
"volume": 262.14840214932497,
"volume_molar": 8.308918830275376,
"formula_full": "Ca1 Mn6 O5 F7",
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"formula_anonymous": "AB5C6D7",
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"spacegroup": 1
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{
"id": "mp-676500",
"created_at": "2022-09-04T14:40:00.340154Z",
"structure_string": "Cr9 In7 S24\n1.0\n11.069241 6.339783 0.000000\n-11.069241 6.339783 0.000000\n0.000000 4.157255 6.006183\nCr In S\n9 7 24\ndirect\n0.951489 0.617939 0.140334 Cr\n0.633528 0.459212 0.615913 Cr\n0.950128 0.617500 0.626326 Cr\n0.960239 0.124210 0.626017 Cr\n0.124210 0.960239 0.626017 Cr\n0.290099 0.290099 0.613364 Cr\n0.617939 0.951489 0.140334 Cr\n0.459212 0.633528 0.615913 Cr\n0.617500 0.950128 0.626326 Cr\n0.000423 0.333747 0.997184 In\n0.333747 0.000423 0.997184 In\n0.307789 0.794624 0.613311 In\n0.667821 0.667821 0.001668 In\n0.794624 0.307789 0.613311 In\n0.911272 0.911272 0.252763 In\n0.297395 0.297395 0.137002 In\n0.399057 0.716471 0.365564 S\n0.560230 0.035702 0.365601 S\n0.400464 0.716713 0.845235 S\n0.716471 0.399057 0.365564 S\n0.555745 0.029375 0.871537 S\n0.035702 0.560230 0.365601 S\n0.868972 0.681949 0.389550 S\n0.716713 0.400464 0.845235 S\n0.040832 0.040832 0.410274 S\n0.182434 0.861966 0.417720 S\n0.900438 0.714250 0.862521 S\n0.350903 0.191793 0.414705 S\n0.029375 0.555745 0.871537 S\n0.191793 0.350903 0.414705 S\n0.182228 0.859024 0.874683 S\n0.056359 0.056359 0.833371 S\n0.526272 0.526272 0.418269 S\n0.236383 0.389252 0.837887 S\n0.681949 0.868972 0.389550 S\n0.389252 0.236383 0.837887 S\n0.545885 0.545885 0.829123 S\n0.861966 0.182434 0.417720 S\n0.714250 0.900438 0.862521 S\n0.859024 0.182228 0.874683 S\n",
"nsites": 40,
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"elements": [
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"In",
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],
"chemical_system": "Cr-In-S",
"density": 4.020913168399071,
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"volume": 842.9868346378572,
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"formula_full": "Cr9 In7 S24",
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"formula_anonymous": "A7B9C24",
"energy": -242.34544192,
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"spacegroup": 8
},
{
"id": "mp-1234421",
"created_at": "2022-09-04T14:47:55.904991Z",
"structure_string": "Ca1 Mn6 O5 F7\n1.0\n-4.131893 4.131647 3.038467\n-0.092453 4.888095 -4.195025\n-4.887471 0.092951 -4.194964\nCa Mn O F\n1 6 5 7\ndirect\n0.833234 0.407564 0.925771 Ca\n0.833335 0.894465 0.438878 Mn\n0.715826 0.407678 0.447301 Mn\n0.333345 0.690733 0.642476 Mn\n0.191589 0.280424 0.353019 Mn\n0.475149 0.980236 0.052859 Mn\n0.950903 0.885994 0.925754 Mn\n0.645388 0.641056 0.599625 O\n0.928317 0.201683 0.310456 O\n0.738274 0.022906 0.131664 O\n0.021281 0.733652 0.692344 O\n0.333235 0.974595 0.358564 O\n0.653337 0.064800 0.720149 F\n0.333425 0.388233 0.945159 F\n0.281848 0.878868 0.908626 F\n0.384773 0.424910 0.454225 F\n0.662666 0.640422 0.089677 F\n0.004171 0.243615 0.693082 F\n0.013237 0.613168 0.268702 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"O",
"F"
],
"chemical_system": "Ca-F-Mn-O",
"density": 4.052057764695761,
"density_atomic": 0.07956846995415852,
"volume": 238.788052741826,
"volume_molar": 7.568501396934632,
"formula_full": "Ca1 Mn6 O5 F7",
"formula_reduced": "CaMn6O5F7",
"formula_anonymous": "AB5C6D7",
"energy": -144.69952026,
"energy_per_atom": -7.615764224210527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.02252026,
"band_gap": 0.2091000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.9993572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.458000Z",
"spacegroup": 5
},
{
"id": "mp-1235528",
"created_at": "2022-09-04T14:40:25.994968Z",
"structure_string": "Li1 Fe6 O4 F8\n1.0\n-5.110824 5.123727 3.092534\n-0.194764 4.924611 -3.090812\n-4.904886 0.200483 -3.083994\nLi Fe O F\n1 6 4 8\ndirect\n0.169293 0.829073 0.326580 Li\n0.845551 0.632338 0.664516 Fe\n0.674039 0.349877 0.310005 Fe\n0.352054 0.681113 0.668593 Fe\n0.160710 0.323346 0.353679 Fe\n0.511644 0.977698 0.016806 Fe\n0.984514 0.980490 0.987239 Fe\n0.340481 0.977901 0.357766 O\n0.683958 0.649665 0.010209 O\n0.007718 0.289954 0.700517 O\n0.000820 0.678681 0.298176 O\n0.656451 0.039968 0.625612 F\n0.336649 0.359361 0.959082 F\n0.309646 0.887477 0.935543 F\n0.984493 0.194482 0.252008 F\n0.647511 0.557073 0.572929 F\n0.041722 0.766151 0.717314 F\n0.358161 0.461076 0.410509 F\n0.684587 0.114273 0.082919 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.143326543617564,
"density_atomic": 0.08496160651380122,
"volume": 223.63042295950027,
"volume_molar": 7.088073080423403,
"formula_full": "Li1 Fe6 O4 F8",
"formula_reduced": "LiFe6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -129.95617119,
"energy_per_atom": -6.83979848368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.97617119,
"band_gap": 1.6187,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.999366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.474000Z",
"spacegroup": 1
},
{
"id": "mp-773198",
"created_at": "2022-09-04T14:41:05.812718Z",
"structure_string": "Mn5 Fe3 O16\n1.0\n5.861960 0.011083 0.026924\n-2.921393 5.061578 -0.000620\n0.043407 0.023800 8.899453\nMn Fe O\n5 3 16\ndirect\n0.335690 0.667821 0.487259 Mn\n0.660608 0.830275 0.211395 Mn\n0.665375 0.332490 0.986786 Mn\n0.832121 0.664699 0.710604 Mn\n0.832139 0.167596 0.710561 Mn\n0.163196 0.831885 0.207774 Fe\n0.163405 0.331308 0.207854 Fe\n0.330268 0.165047 0.707049 Fe\n0.165201 0.830695 0.600334 O\n0.045809 0.522770 0.347556 O\n0.340813 0.670765 0.098639 O\n0.990936 0.995009 0.315469 O\n0.993035 0.996637 0.816321 O\n0.165107 0.334877 0.600167 O\n0.484522 0.956445 0.343582 O\n0.484882 0.528344 0.343645 O\n0.340926 0.170523 0.101224 O\n0.670439 0.835275 0.600552 O\n0.524901 0.481549 0.841236 O\n0.525471 0.043409 0.841398 O\n0.674549 0.337328 0.600608 O\n0.826863 0.662847 0.098503 O\n0.957096 0.478588 0.838581 O\n0.826651 0.164016 0.098624 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.3861709699841676,
"density_atomic": 0.09079420640395511,
"volume": 264.3340467476626,
"volume_molar": 6.632736821561853,
"formula_full": "Mn5 Fe3 O16",
"formula_reduced": "Mn5Fe3O16",
"formula_anonymous": "A3B5C16",
"energy": -187.65375228,
"energy_per_atom": -7.818906344999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.55375228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.9993669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.691000Z",
"spacegroup": 8
}
]
}