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=-total_magnetization&page=151",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=149",
"results": [
{
"id": "mp-1197545",
"created_at": "2022-09-04T14:46:31.526058Z",
"structure_string": "Pr12 Fe26 Sb2\n1.0\n-4.057892 4.057892 11.800975\n4.057892 -4.057892 11.800975\n4.057892 4.057892 -11.800975\nPr Fe Sb\n12 26 2\ndirect\n0.604374 0.604374 0.000000 Pr\n0.104374 0.104374 0.000000 Pr\n0.395626 0.395626 0.000000 Pr\n0.895626 0.895626 0.000000 Pr\n0.476310 0.976310 0.824359 Pr\n0.151950 0.651950 0.175641 Pr\n0.976310 0.151950 0.500000 Pr\n0.651950 0.476310 0.500000 Pr\n0.523690 0.023690 0.175641 Pr\n0.848050 0.348050 0.824359 Pr\n0.023690 0.848050 0.500000 Pr\n0.348050 0.523690 0.500000 Pr\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.567090 0.710370 0.277459 Fe\n0.432910 0.289630 0.722541 Fe\n0.067090 0.789630 0.856720 Fe\n0.932910 0.210370 0.143280 Fe\n0.289630 0.567090 0.856720 Fe\n0.710370 0.432910 0.143280 Fe\n0.210370 0.067090 0.277459 Fe\n0.789630 0.932910 0.722541 Fe\n0.619733 0.119733 0.856007 Fe\n0.263726 0.763726 0.143993 Fe\n0.119733 0.263726 0.500000 Fe\n0.763726 0.619733 0.500000 Fe\n0.380267 0.880267 0.143993 Fe\n0.736274 0.236274 0.856007 Fe\n0.880267 0.736274 0.500000 Fe\n0.236274 0.380267 0.500000 Fe\n0.793308 0.293308 0.273215 Fe\n0.020093 0.520093 0.726785 Fe\n0.293308 0.020093 0.500000 Fe\n0.520093 0.793308 0.500000 Fe\n0.206692 0.706692 0.726785 Fe\n0.979907 0.479907 0.273215 Fe\n0.706692 0.979907 0.500000 Fe\n0.479907 0.206692 0.500000 Fe\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Fe",
"Sb"
],
"chemical_system": "Fe-Pr-Sb",
"density": 7.234460817488138,
"density_atomic": 0.05146134600732149,
"volume": 777.2824285301269,
"volume_molar": 11.70226048720766,
"formula_full": "Pr12 Fe26 Sb2",
"formula_reduced": "Pr6Fe13Sb",
"formula_anonymous": "AB6C13",
"energy": -290.53995023,
"energy_per_atom": -7.26349875575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.15595023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0124505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.056000Z",
"spacegroup": 140
},
{
"id": "mp-850962",
"created_at": "2022-09-04T14:42:09.074015Z",
"structure_string": "Li6 Fe12 Si12 O48\n1.0\n5.453680 -9.446050 0.000000\n5.453680 9.446050 0.000000\n0.000000 0.000000 11.848258\nLi Fe Si O\n6 12 12 48\ndirect\n0.000000 0.500000 0.333333 Li\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.833333 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.666667 Li\n0.000000 0.746677 0.833333 Fe\n0.253323 0.000000 0.500000 Fe\n0.000000 0.253323 0.833333 Fe\n0.251000 0.749000 0.166667 Fe\n0.502001 0.251000 0.833333 Fe\n0.251000 0.502001 0.500000 Fe\n0.749000 0.497999 0.500000 Fe\n0.497999 0.749000 0.833333 Fe\n0.749000 0.251000 0.166667 Fe\n0.253323 0.253323 0.166667 Fe\n0.746677 0.000000 0.500000 Fe\n0.746677 0.746677 0.166667 Fe\n0.000000 0.753877 0.333333 Si\n0.246123 0.000000 0.000000 Si\n0.247989 0.752011 0.666667 Si\n0.495978 0.247989 0.333333 Si\n0.000000 0.246123 0.333333 Si\n0.247989 0.495978 0.000000 Si\n0.752011 0.504022 0.000000 Si\n0.246123 0.246123 0.666667 Si\n0.504022 0.752011 0.333333 Si\n0.752011 0.247989 0.666667 Si\n0.753877 0.000000 0.000000 Si\n0.753877 0.753877 0.666667 Si\n0.078734 0.885143 0.424032 O\n0.193591 0.114857 0.575968 O\n0.114857 0.921266 0.909301 O\n0.193591 0.078734 0.090699 O\n0.101357 0.702317 0.734883 O\n0.399040 0.297683 0.265117 O\n0.106123 0.709089 0.270334 O\n0.397034 0.290911 0.729666 O\n0.290911 0.893877 0.063000 O\n0.397034 0.106123 0.937000 O\n0.297683 0.898643 0.598451 O\n0.399040 0.101357 0.401549 O\n0.207438 0.618485 0.582757 O\n0.588953 0.381515 0.417243 O\n0.101357 0.399040 0.931784 O\n0.702317 0.600960 0.068216 O\n0.106123 0.397034 0.396333 O\n0.709089 0.602966 0.603667 O\n0.207438 0.588953 0.083910 O\n0.618485 0.411047 0.916090 O\n0.078734 0.193591 0.242635 O\n0.885143 0.806409 0.757365 O\n0.381515 0.792562 0.750576 O\n0.588953 0.207438 0.249424 O\n0.411047 0.792562 0.249424 O\n0.618485 0.207438 0.750576 O\n0.114857 0.193591 0.757365 O\n0.921266 0.806409 0.242635 O\n0.381515 0.588953 0.916090 O\n0.792562 0.411047 0.083910 O\n0.290911 0.397034 0.603667 O\n0.893877 0.602966 0.396333 O\n0.297683 0.399040 0.068216 O\n0.898643 0.600960 0.931784 O\n0.411047 0.618485 0.417243 O\n0.792562 0.381515 0.582757 O\n0.600960 0.898643 0.401549 O\n0.702317 0.101357 0.598451 O\n0.602966 0.893877 0.937000 O\n0.709089 0.106123 0.063000 O\n0.602966 0.709089 0.729666 O\n0.893877 0.290911 0.270334 O\n0.600960 0.702317 0.265117 O\n0.898643 0.297683 0.734883 O\n0.806409 0.921266 0.090699 O\n0.885143 0.078734 0.909301 O\n0.806409 0.885143 0.575968 O\n0.921266 0.114857 0.424032 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.4713133359752097,
"density_atomic": 0.0638954911385782,
"volume": 1220.7434141296694,
"volume_molar": 9.424985476579286,
"formula_full": "Li6 Fe12 Si12 O48",
"formula_reduced": "LiFe2(SiO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -598.02703535,
"energy_per_atom": -7.667013273717949,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.97903535,
"band_gap": 0.0055999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 54.0089547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.611000Z",
"spacegroup": 181
},
{
"id": "mp-20995",
"created_at": "2022-09-04T14:45:56.894869Z",
"structure_string": "Eu8 As6\n1.0\n-4.593187 4.593187 4.593187\n4.593187 -4.593187 4.593187\n4.593187 4.593187 -4.593187\nEu As\n8 6\ndirect\n0.500000 0.000000 0.364299 Eu\n0.635701 0.635701 0.635701 Eu\n0.000000 0.364299 0.500000 Eu\n0.364299 0.500000 0.000000 Eu\n0.000000 0.864299 0.500000 Eu\n0.864299 0.500000 0.000000 Eu\n0.500000 0.000000 0.864299 Eu\n0.135701 0.135701 0.135701 Eu\n0.875000 0.125000 0.750000 As\n0.375000 0.250000 0.625000 As\n0.125000 0.750000 0.875000 As\n0.750000 0.875000 0.125000 As\n0.250000 0.625000 0.375000 As\n0.625000 0.375000 0.250000 As\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Eu",
"As"
],
"chemical_system": "As-Eu",
"density": 7.133850056089085,
"density_atomic": 0.03611816381400051,
"volume": 387.61660399173365,
"volume_molar": 16.673441072509988,
"formula_full": "Eu8 As6",
"formula_reduced": "Eu4As3",
"formula_anonymous": "A3B4",
"energy": -127.51462251,
"energy_per_atom": -9.108187322142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.51462251,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0031732,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.199000Z",
"spacegroup": 220
},
{
"id": "mp-1194793",
"created_at": "2022-09-04T14:45:38.073482Z",
"structure_string": "Lu6 Fe12 O24\n1.0\n5.224743 3.008045 0.000000\n-5.224743 3.008045 0.000000\n0.000000 2.097387 16.855197\nLu Fe O\n6 12 24\ndirect\n0.742000 0.742000 0.754867 Lu\n0.258000 0.258000 0.245133 Lu\n0.922528 0.586980 0.252142 Lu\n0.586980 0.922528 0.252142 Lu\n0.077472 0.413020 0.747858 Lu\n0.413020 0.077472 0.747858 Lu\n0.646091 0.646091 0.070998 Fe\n0.353909 0.353909 0.929002 Fe\n0.805899 0.472625 0.571546 Fe\n0.472625 0.805899 0.571546 Fe\n0.194101 0.527375 0.428454 Fe\n0.527375 0.194101 0.428454 Fe\n0.023441 0.688574 0.928173 Fe\n0.688574 0.023441 0.928173 Fe\n0.976559 0.311426 0.071827 Fe\n0.311426 0.976559 0.071827 Fe\n0.865590 0.865590 0.428313 Fe\n0.134410 0.134410 0.571687 Fe\n0.819791 0.819791 0.556817 O\n0.180209 0.180209 0.443183 O\n0.677823 0.677823 0.938034 O\n0.322177 0.322177 0.061966 O\n0.966616 0.644924 0.055368 O\n0.644924 0.966616 0.055368 O\n0.033384 0.355076 0.944632 O\n0.355076 0.033384 0.944632 O\n0.855782 0.535187 0.441843 O\n0.535187 0.855782 0.441843 O\n0.144218 0.464813 0.558157 O\n0.464813 0.144218 0.558157 O\n0.905580 0.905580 0.310829 O\n0.094420 0.094420 0.689171 O\n0.616991 0.616991 0.188791 O\n0.383009 0.383009 0.811209 O\n0.061990 0.724143 0.809831 O\n0.724143 0.061990 0.809831 O\n0.938010 0.275857 0.190169 O\n0.275857 0.938010 0.190169 O\n0.766277 0.437341 0.690878 O\n0.437341 0.766277 0.690878 O\n0.233723 0.562659 0.309122 O\n0.562659 0.233723 0.309122 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Lu",
"Fe",
"O"
],
"chemical_system": "Fe-Lu-O",
"density": 6.594271106758818,
"density_atomic": 0.07927499077370796,
"volume": 529.8013861633846,
"volume_molar": 7.596520291235758,
"formula_full": "Lu6 Fe12 O24",
"formula_reduced": "Lu(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -350.77408731,
"energy_per_atom": -8.351763983571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.21408731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0023419,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.813000Z",
"spacegroup": 12
},
{
"id": "mp-760337",
"created_at": "2022-09-04T14:44:19.163460Z",
"structure_string": "Li16 Mn15 Cu3 O36\n1.0\n-7.815510 -4.945185 0.342555\n-7.454680 4.345963 0.103645\n0.323441 0.268076 -10.269395\nLi Mn Cu O\n16 15 3 36\ndirect\n0.893890 0.899874 0.226238 Li\n0.775227 0.766855 0.781800 Li\n0.896445 0.547890 0.230672 Li\n0.544473 0.893737 0.221898 Li\n0.451907 0.747514 0.776550 Li\n0.768572 0.439955 0.784342 Li\n0.555103 0.556552 0.223166 Li\n0.210349 0.914173 0.213764 Li\n0.908510 0.226120 0.223087 Li\n0.775955 0.117433 0.777782 Li\n0.129785 0.770328 0.776765 Li\n0.548404 0.227420 0.219152 Li\n0.219521 0.544187 0.222173 Li\n0.123740 0.439672 0.780376 Li\n0.442851 0.120114 0.770376 Li\n0.115790 0.108543 0.778572 Li\n0.835551 0.831128 0.508569 Mn\n0.338358 0.997632 0.997057 Mn\n0.003909 0.333860 0.997846 Mn\n0.835735 0.497772 0.509423 Mn\n0.495854 0.836306 0.492412 Mn\n0.331054 0.667995 0.002971 Mn\n0.665488 0.331930 0.003994 Mn\n0.165754 0.833442 0.499273 Mn\n0.495990 0.501502 0.496543 Mn\n0.835276 0.164867 0.506620 Mn\n0.993903 0.672178 0.004391 Mn\n0.672322 0.995314 0.996627 Mn\n0.493262 0.171076 0.487975 Mn\n0.166968 0.498512 0.499131 Mn\n0.165586 0.168266 0.495280 Mn\n0.670480 0.660966 0.003652 Cu\n0.334389 0.332963 0.000009 Cu\n0.996394 0.005528 0.997653 Cu\n0.940963 0.942229 0.409794 O\n0.875971 0.890032 0.898445 O\n0.787783 0.777900 0.104032 O\n0.589770 0.952502 0.392037 O\n0.938351 0.610191 0.411053 O\n0.741323 0.714174 0.606953 O\n0.578665 0.877512 0.883335 O\n0.918787 0.540777 0.882720 O\n0.414291 0.798474 0.118486 O\n0.760798 0.447736 0.122260 O\n0.939900 0.276755 0.408886 O\n0.238520 0.959455 0.392440 O\n0.588632 0.619983 0.396507 O\n0.389401 0.726646 0.589871 O\n0.743962 0.379413 0.606776 O\n0.908896 0.217018 0.880470 O\n0.255356 0.866479 0.881424 O\n0.571927 0.540526 0.895166 O\n0.420538 0.460724 0.115509 O\n0.749933 0.124773 0.118988 O\n0.085061 0.791735 0.115789 O\n0.238942 0.627629 0.393558 O\n0.588388 0.288730 0.393384 O\n0.387408 0.389338 0.585123 O\n0.743767 0.046846 0.605511 O\n0.091185 0.707018 0.606933 O\n0.190829 0.579537 0.907864 O\n0.588735 0.196227 0.888695 O\n0.076514 0.472429 0.112453 O\n0.476220 0.088094 0.093238 O\n0.236159 0.298492 0.390992 O\n0.092915 0.371097 0.605488 O\n0.389572 0.059928 0.586267 O\n0.247878 0.205666 0.884731 O\n0.097548 0.125608 0.104353 O\n0.091685 0.040019 0.604335 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 3.890835094276784,
"density_atomic": 0.09638240857155232,
"volume": 726.2736119323417,
"volume_molar": 6.248174173328826,
"formula_full": "Li16 Mn15 Cu3 O36",
"formula_reduced": "Li16Mn15(CuO12)3",
"formula_anonymous": "A3B15C16D36",
"energy": -496.91787057,
"energy_per_atom": -7.098826722428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.16587057,
"band_gap": 0.3626,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0019658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.091000Z",
"spacegroup": 1
},
{
"id": "mp-767833",
"created_at": "2022-09-04T14:40:43.725221Z",
"structure_string": "Mn6 Fe6 P12 O48\n1.0\n5.989178 0.000000 0.000000\n0.000000 9.883229 0.000000\n0.000000 0.012677 14.721732\nMn Fe P O\n6 6 12 48\ndirect\n0.500000 0.716695 0.978722 Mn\n0.500000 0.218074 0.853543 Mn\n0.000000 0.782868 0.813344 Mn\n0.500000 0.718679 0.645258 Mn\n0.500000 0.219691 0.519869 Mn\n0.500000 0.716890 0.311644 Mn\n0.000000 0.275154 0.679225 Fe\n0.000000 0.777101 0.486043 Fe\n0.000000 0.276033 0.345646 Fe\n0.500000 0.226173 0.179710 Fe\n0.000000 0.776090 0.153401 Fe\n0.000000 0.274006 0.012716 Fe\n0.000000 0.597750 0.971891 P\n0.000000 0.095181 0.861257 P\n0.500000 0.901275 0.806491 P\n0.500000 0.400833 0.693421 P\n0.000000 0.599080 0.639148 P\n0.000000 0.097189 0.528456 P\n0.500000 0.901510 0.473078 P\n0.500000 0.402589 0.360955 P\n0.000000 0.596984 0.305073 P\n0.000000 0.097620 0.195794 P\n0.500000 0.899743 0.139456 P\n0.500000 0.401682 0.026715 P\n0.000000 0.445632 0.950144 O\n0.200925 0.670418 0.923763 O\n0.799075 0.670418 0.923763 O\n0.500000 0.381077 0.923040 O\n0.500000 0.881296 0.910028 O\n0.198533 0.169601 0.910844 O\n0.801467 0.169601 0.910844 O\n0.000000 0.944072 0.885058 O\n0.500000 0.054313 0.785833 O\n0.700800 0.830521 0.758299 O\n0.299200 0.830521 0.758299 O\n0.000000 0.117561 0.759114 O\n0.000000 0.620560 0.742256 O\n0.703139 0.329474 0.740138 O\n0.296861 0.329474 0.740138 O\n0.500000 0.553909 0.713570 O\n0.000000 0.448818 0.617215 O\n0.198445 0.673645 0.590067 O\n0.801555 0.673645 0.590067 O\n0.500000 0.382395 0.589286 O\n0.500000 0.882475 0.577520 O\n0.801570 0.172748 0.577915 O\n0.198430 0.172748 0.577915 O\n0.000000 0.947096 0.552643 O\n0.500000 0.054563 0.453120 O\n0.703726 0.830821 0.427133 O\n0.296274 0.830821 0.427133 O\n0.000000 0.119670 0.426353 O\n0.000000 0.619770 0.407513 O\n0.296416 0.331019 0.407514 O\n0.703584 0.331019 0.407514 O\n0.500000 0.555579 0.382957 O\n0.000000 0.447141 0.281203 O\n0.198546 0.672323 0.256165 O\n0.801454 0.672323 0.256165 O\n0.500000 0.383114 0.257514 O\n0.500000 0.880452 0.243844 O\n0.799268 0.173200 0.243186 O\n0.200732 0.173200 0.243186 O\n0.000000 0.947257 0.218764 O\n0.500000 0.052232 0.119957 O\n0.703480 0.828217 0.093467 O\n0.296520 0.828217 0.093467 O\n0.000000 0.119909 0.092858 O\n0.000000 0.618635 0.074620 O\n0.299695 0.328235 0.074776 O\n0.700305 0.328235 0.074776 O\n0.500000 0.553140 0.048198 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.438317721015073,
"density_atomic": 0.08262424614783476,
"volume": 871.4149097490656,
"volume_molar": 7.288587842877179,
"formula_full": "Mn6 Fe6 P12 O48",
"formula_reduced": "MnFe(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -579.06197028,
"energy_per_atom": -8.042527365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.54197028,
"band_gap": 0.3842999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0016504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.993000Z",
"spacegroup": 6
},
{
"id": "mp-1225408",
"created_at": "2022-09-04T14:42:24.949104Z",
"structure_string": "Fe12 Si3 O27\n1.0\n2.664710 -4.615413 0.000000\n2.664710 4.615413 0.000000\n0.000000 0.000000 23.431996\nFe Si O\n12 3 27\ndirect\n0.449229 0.226424 0.170031 Fe\n0.773576 0.222805 0.503364 Fe\n0.777195 0.550771 0.836697 Fe\n0.107588 0.550957 0.171487 Fe\n0.449043 0.556631 0.504821 Fe\n0.443369 0.892412 0.838154 Fe\n0.443249 0.552481 0.303056 Fe\n0.447519 0.890768 0.636390 Fe\n0.109232 0.556751 0.969723 Fe\n0.777398 0.893039 0.170933 Fe\n0.106961 0.884360 0.504266 Fe\n0.115640 0.222602 0.837599 Fe\n0.109750 0.885243 0.296951 Si\n0.114757 0.224507 0.630284 Si\n0.775493 0.890250 0.963617 Si\n0.382231 0.189616 0.317894 O\n0.810384 0.192615 0.651227 O\n0.807385 0.617769 0.984560 O\n0.110026 0.887886 0.224246 O\n0.112114 0.222139 0.557579 O\n0.777861 0.889974 0.890912 O\n0.447655 0.560583 0.218349 O\n0.439417 0.887072 0.551682 O\n0.112928 0.552345 0.885016 O\n0.145336 0.617244 0.319381 O\n0.382756 0.528092 0.652714 O\n0.471908 0.854664 0.986048 O\n0.113320 0.216100 0.133186 O\n0.783900 0.897220 0.466520 O\n0.102780 0.886680 0.799853 O\n0.420043 0.870322 0.134528 O\n0.129678 0.549721 0.467861 O\n0.450279 0.579957 0.801194 O\n0.807613 0.848321 0.320525 O\n0.151679 0.959293 0.653859 O\n0.040707 0.192387 0.987192 O\n0.791578 0.574764 0.133628 O\n0.425236 0.216814 0.466961 O\n0.783186 0.208422 0.800294 O\n0.793928 0.231403 0.210468 O\n0.768597 0.562525 0.543801 O\n0.437475 0.206072 0.877135 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 3.418009166744957,
"density_atomic": 0.07287012080235261,
"volume": 576.3679205900813,
"volume_molar": 8.264211303195173,
"formula_full": "Fe12 Si3 O27",
"formula_reduced": "Fe4SiO9",
"formula_anonymous": "AB4C9",
"energy": -323.70481955,
"energy_per_atom": -7.707257608333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.08381955,
"band_gap": 0.0279,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0014935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.554000Z",
"spacegroup": 144
},
{
"id": "mp-1221984",
"created_at": "2022-09-04T14:44:07.456784Z",
"structure_string": "Mn3 Fe8 Cu1 O16\n1.0\n-4.323048 -4.323048 0.000000\n0.000000 4.323048 -4.323048\n4.335186 -4.335186 -8.658234\nMn Fe Cu O\n3 8 1 16\ndirect\n0.812755 0.125510 0.561735 Mn\n0.187752 0.875504 0.436743 Mn\n0.687054 0.874108 0.938838 Mn\n0.999831 0.499662 0.000507 Fe\n0.499906 0.499812 0.500282 Fe\n0.750151 0.000302 0.248677 Fe\n0.249885 0.999769 0.751586 Fe\n0.750151 0.501172 0.248677 Fe\n0.249885 0.498529 0.751586 Fe\n0.251022 0.501172 0.248677 Fe\n0.748644 0.498529 0.751586 Fe\n0.312433 0.124866 0.062701 Cu\n0.882232 0.264465 0.353303 O\n0.379941 0.259881 0.860178 O\n0.109378 0.718755 0.129287 O\n0.604605 0.709210 0.632247 O\n0.109378 0.261336 0.129287 O\n0.604605 0.263148 0.632247 O\n0.651958 0.261336 0.129287 O\n0.158544 0.263148 0.632247 O\n0.618196 0.736391 0.145413 O\n0.118333 0.736667 0.645000 O\n0.395345 0.290691 0.368231 O\n0.894855 0.289710 0.868406 O\n0.395345 0.736424 0.368231 O\n0.894855 0.736739 0.868406 O\n0.841079 0.736424 0.368231 O\n0.341885 0.736739 0.868406 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Mn-O",
"density": 4.774265814463241,
"density_atomic": 0.08645981237534879,
"volume": 323.849881589418,
"volume_molar": 6.965248471574312,
"formula_full": "Mn3 Fe8 Cu1 O16",
"formula_reduced": "Mn3Fe8CuO16",
"formula_anonymous": "AB3C8D16",
"energy": -225.62343069000005,
"energy_per_atom": -8.057979667500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.57943069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0014621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.889000Z",
"spacegroup": 160
},
{
"id": "mp-778762",
"created_at": "2022-09-04T14:43:36.892556Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n5.252576 0.033959 0.042173\n-0.306475 13.930215 0.020942\n2.353099 4.710266 10.330571\nLi Mn B O\n6 12 12 36\ndirect\n0.226846 0.623347 0.230039 Li\n0.256372 0.896144 0.765642 Li\n0.429508 0.706518 0.436600 Li\n0.411650 0.430816 0.894074 Li\n0.590259 0.284085 0.542481 Li\n0.754675 0.108259 0.229142 Li\n0.009777 0.826201 0.299806 Mn\n0.072278 0.437267 0.184625 Mn\n0.337845 0.845180 0.023564 Mn\n0.295160 0.245121 0.128316 Mn\n0.344302 0.475782 0.638555 Mn\n0.396709 0.094933 0.520293 Mn\n0.595705 0.891865 0.480016 Mn\n0.667914 0.517180 0.354825 Mn\n0.736083 0.760404 0.856410 Mn\n0.675895 0.141605 0.977232 Mn\n0.953951 0.571588 0.791321 Mn\n0.995059 0.167358 0.697761 Mn\n0.103355 0.399100 0.479416 B\n0.157424 0.024429 0.354433 B\n0.182939 0.664809 0.965024 B\n0.559840 0.923447 0.202069 B\n0.233804 0.251014 0.871603 B\n0.512142 0.323915 0.299003 B\n0.484744 0.659553 0.696312 B\n0.760965 0.737404 0.135343 B\n0.435775 0.072567 0.788423 B\n0.840062 0.348277 0.018190 B\n0.829061 0.984210 0.642331 B\n0.895271 0.599640 0.525419 B\n0.006211 0.758598 0.155152 O\n0.084070 0.364215 0.043975 O\n0.012390 0.927794 0.400359 O\n0.061162 0.475631 0.365026 O\n0.087183 0.114083 0.269407 O\n0.068739 0.679955 0.432918 O\n0.213558 0.591556 0.077512 O\n0.356329 0.896357 0.154485 O\n0.045396 0.199229 0.843048 O\n0.319757 0.319836 0.234314 O\n0.347740 0.415092 0.511935 O\n0.391800 0.030274 0.398717 O\n0.300939 0.977795 0.863661 O\n0.430324 0.738828 0.595540 O\n0.341566 0.555186 0.750802 O\n0.583322 0.658118 0.230002 O\n0.704373 0.800891 0.016805 O\n0.314679 0.769520 0.910865 O\n0.376917 0.140993 0.666519 O\n0.602991 0.847875 0.317747 O\n0.352172 0.349831 0.793320 O\n0.296661 0.195909 0.991652 O\n0.700219 0.246118 0.084543 O\n0.540718 0.239154 0.406035 O\n0.666570 0.417707 0.257410 O\n0.695291 0.020284 0.143504 O\n0.586475 0.970893 0.611806 O\n0.648398 0.577682 0.505313 O\n0.674828 0.665778 0.759567 O\n0.643205 0.114632 0.814985 O\n0.746408 0.429604 0.932414 O\n0.936052 0.311489 0.559353 O\n0.933553 0.899643 0.714585 O\n0.956925 0.532402 0.642797 O\n0.962140 0.086902 0.592043 O\n0.018681 0.651839 0.891043 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.097666895119212,
"density_atomic": 0.08752960007928554,
"volume": 754.0306358102433,
"volume_molar": 6.880119130608459,
"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -539.79784357,
"energy_per_atom": -8.17875520560606,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.04984357,
"band_gap": 0.3440999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0010901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.481000Z",
"spacegroup": 1
},
{
"id": "mp-1226578",
"created_at": "2022-09-04T14:45:14.313761Z",
"structure_string": "Cr19 S30\n1.0\n8.881197 0.000000 0.000000\n4.043911 9.565487 0.000000\n3.216613 0.510522 10.191677\nCr S\n19 30\ndirect\n0.285155 0.265719 0.315483 Cr\n0.702142 0.065581 0.697444 Cr\n0.879956 0.470821 0.912514 Cr\n0.475147 0.672272 0.509841 Cr\n0.080768 0.875093 0.114113 Cr\n0.297858 0.934419 0.302556 Cr\n0.714845 0.734281 0.684517 Cr\n0.919232 0.124907 0.885887 Cr\n0.524853 0.327728 0.490159 Cr\n0.120044 0.529179 0.087486 Cr\n0.500000 0.000000 0.500000 Cr\n0.900750 0.803799 0.899995 Cr\n0.099250 0.196201 0.100005 Cr\n0.696842 0.400180 0.698158 Cr\n0.303158 0.599820 0.301842 Cr\n0.199309 0.400455 0.698805 Cr\n0.403399 0.798742 0.900191 Cr\n0.596601 0.201258 0.099809 Cr\n0.800691 0.599545 0.301195 Cr\n0.420413 0.492447 0.661651 S\n0.625140 0.891927 0.858969 S\n0.822300 0.290936 0.062314 S\n0.026910 0.689847 0.260393 S\n0.226044 0.091410 0.462580 S\n0.422215 0.172278 0.657324 S\n0.617526 0.571795 0.858520 S\n0.818416 0.972822 0.058887 S\n0.024093 0.370619 0.255369 S\n0.218040 0.769156 0.456233 S\n0.229724 0.431804 0.466714 S\n0.426044 0.833154 0.665587 S\n0.631868 0.229793 0.864649 S\n0.832137 0.632033 0.067230 S\n0.028101 0.035385 0.264218 S\n0.973090 0.310153 0.739607 S\n0.177700 0.709064 0.937686 S\n0.374860 0.108073 0.141031 S\n0.579587 0.507553 0.338349 S\n0.773956 0.908590 0.537420 S\n0.975907 0.629381 0.744631 S\n0.181584 0.027178 0.941113 S\n0.382474 0.428205 0.141480 S\n0.577785 0.827722 0.342676 S\n0.781960 0.230844 0.543767 S\n0.167863 0.367967 0.932770 S\n0.368132 0.770207 0.135351 S\n0.573956 0.166846 0.334413 S\n0.770276 0.568196 0.533286 S\n0.971899 0.964615 0.735782 S\n",
"nsites": 49,
"nelements": 2,
"elements": [
"Cr",
"S"
],
"chemical_system": "Cr-S",
"density": 3.7396574961498406,
"density_atomic": 0.056594188806863205,
"volume": 865.8132757626477,
"volume_molar": 10.640917180651755,
"formula_full": "Cr19 S30",
"formula_reduced": "Cr19S30",
"formula_anonymous": "A19B30",
"energy": -355.24244324999995,
"energy_per_atom": -7.249845780612244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.15244325,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0008475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.025000Z",
"spacegroup": 2
},
{
"id": "mp-776584",
"created_at": "2022-09-04T14:42:45.625959Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n5.291833 0.000000 0.000000\n-2.249331 11.341379 0.000000\n-0.324361 -5.656472 12.543814\nLi Mn B O\n6 12 12 36\ndirect\n0.118406 0.940024 0.035004 Li\n0.049217 0.435790 0.776282 Li\n0.262835 0.778646 0.616144 Li\n0.288959 0.272627 0.856930 Li\n0.414894 0.104318 0.440105 Li\n0.581616 0.453667 0.279582 Li\n0.007196 0.702618 0.825185 Mn\n0.066240 0.821943 0.435929 Mn\n0.329020 0.980980 0.854114 Mn\n0.281141 0.866169 0.235265 Mn\n0.341176 0.358245 0.473013 Mn\n0.381045 0.467818 0.089864 Mn\n0.597417 0.531250 0.895061 Mn\n0.678107 0.629326 0.498438 Mn\n0.735687 0.130890 0.765840 Mn\n0.685307 0.029305 0.154599 Mn\n0.962004 0.210067 0.579339 Mn\n0.994165 0.304084 0.172349 Mn\n0.108998 0.530928 0.396148 B\n0.154910 0.640796 0.012048 B\n0.184333 0.037894 0.664458 B\n0.238446 0.127070 0.255034 B\n0.568539 0.809231 0.931112 B\n0.503829 0.695294 0.319272 B\n0.485577 0.303897 0.678058 B\n0.424157 0.203975 0.079443 B\n0.762647 0.845562 0.727578 B\n0.833354 0.989554 0.356079 B\n0.837084 0.355236 0.984112 B\n0.893361 0.467350 0.595872 B\n0.006695 0.822739 0.756317 O\n0.073636 0.955245 0.361509 O\n0.014701 0.592241 0.908386 O\n0.062677 0.645773 0.474747 O\n0.003153 0.541227 0.696774 O\n0.103567 0.738865 0.095276 O\n0.224669 0.927288 0.590009 O\n0.318531 0.833485 0.918940 O\n0.039708 0.166246 0.216633 O\n0.319495 0.765598 0.316960 O\n0.351869 0.501151 0.406939 O\n0.258612 0.111256 0.998947 O\n0.349444 0.574611 0.014845 O\n0.370662 0.375426 0.763598 O\n0.353549 0.243634 0.575001 O\n0.327220 0.099614 0.765965 O\n0.610235 0.759511 0.637256 O\n0.372181 0.329083 0.142389 O\n0.694253 0.958634 0.792865 O\n0.275836 0.003862 0.183349 O\n0.678985 0.936025 0.258324 O\n0.381000 0.194682 0.349402 O\n0.621826 0.694516 0.858551 O\n0.533088 0.589717 0.234597 O\n0.658361 0.736129 0.417162 O\n0.595338 0.384219 0.971086 O\n0.747004 0.897909 0.010870 O\n0.693079 0.493556 0.545889 O\n0.733894 0.286804 0.693877 O\n0.651818 0.186314 0.116313 O\n0.753516 0.072066 0.445043 O\n0.929962 0.449074 0.313728 O\n0.946495 0.285383 0.898495 O\n0.973697 0.352719 0.534681 O\n0.969007 0.407265 0.087657 O\n0.985689 0.096154 0.649075 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.102573696316437,
"density_atomic": 0.0876682497020511,
"volume": 752.8381166991161,
"volume_molar": 6.869238042811187,
"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -539.67422428,
"energy_per_atom": -8.176882186060606,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.92622428,
"band_gap": 0.353,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0008259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.727000Z",
"spacegroup": 1
},
{
"id": "mp-771265",
"created_at": "2022-09-04T14:40:55.599785Z",
"structure_string": "Ti2 Mn18 O40\n1.0\n2.903601 5.049249 0.000000\n-2.903601 5.049249 0.000000\n0.000000 3.307892 23.817769\nTi Mn O\n2 18 40\ndirect\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.298353 0.298353 0.100003 Mn\n0.000000 0.500000 0.000000 Mn\n0.402785 0.894796 0.799085 Mn\n0.500000 0.000000 0.000000 Mn\n0.701647 0.701647 0.899997 Mn\n0.898946 0.898946 0.799388 Mn\n0.894796 0.402785 0.799085 Mn\n0.297938 0.795845 0.600036 Mn\n0.296962 0.296962 0.600128 Mn\n0.097341 0.097341 0.699654 Mn\n0.204155 0.702062 0.399964 Mn\n0.702062 0.204155 0.399964 Mn\n0.597215 0.105204 0.200915 Mn\n0.795845 0.297938 0.600036 Mn\n0.101054 0.101054 0.200612 Mn\n0.703038 0.703038 0.399872 Mn\n0.902659 0.902659 0.300346 Mn\n0.105204 0.597215 0.200915 Mn\n0.166025 0.610869 0.047797 O\n0.610869 0.166025 0.047797 O\n0.570754 0.570754 0.846462 O\n0.170406 0.170406 0.046362 O\n0.344759 0.344759 0.957957 O\n0.655241 0.655241 0.042043 O\n0.231284 0.782918 0.752290 O\n0.833975 0.389131 0.952203 O\n0.389131 0.833975 0.952203 O\n0.572042 0.008590 0.846009 O\n0.008590 0.572042 0.846009 O\n0.410407 0.965902 0.646801 O\n0.967748 0.967748 0.646954 O\n0.143871 0.143871 0.559036 O\n0.746073 0.746073 0.758148 O\n0.829594 0.829594 0.953638 O\n0.227586 0.227586 0.752086 O\n0.052251 0.052251 0.840312 O\n0.449991 0.449991 0.641145 O\n0.629515 0.180018 0.553833 O\n0.782918 0.231284 0.752290 O\n0.589593 0.034098 0.353199 O\n0.180018 0.629515 0.553833 O\n0.965902 0.410407 0.646801 O\n0.370485 0.819982 0.446167 O\n0.550009 0.550009 0.358855 O\n0.367621 0.367621 0.445019 O\n0.253927 0.253927 0.241852 O\n0.632379 0.632379 0.554981 O\n0.856129 0.856129 0.440964 O\n0.032252 0.032252 0.353046 O\n0.429246 0.429246 0.153538 O\n0.034098 0.589593 0.353199 O\n0.427958 0.991410 0.153991 O\n0.991410 0.427958 0.153991 O\n0.768716 0.217082 0.247710 O\n0.819982 0.370485 0.446167 O\n0.217082 0.768716 0.247710 O\n0.772414 0.772414 0.247914 O\n0.947749 0.947749 0.159688 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 4.100543017327288,
"density_atomic": 0.08591251849347889,
"volume": 698.3848343888818,
"volume_molar": 7.009619628898559,
"formula_full": "Ti2 Mn18 O40",
"formula_reduced": "TiMn9O20",
"formula_anonymous": "AB9C20",
"energy": -493.5953481100001,
"energy_per_atom": -8.226589135166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -436.09134811,
"band_gap": 0.0114,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0005965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.476000Z",
"spacegroup": 12
}
]
}