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=11500",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=11498",
"results": [
{
"id": "mp-760838",
"created_at": "2022-09-04T14:42:27.440412Z",
"structure_string": "Na11 Mn13 O32\n1.0\n4.348636 -4.418092 0.185553\n-4.349860 0.184269 -4.422398\n12.725160 13.297391 -9.065997\nNa Mn O\n11 13 32\ndirect\n0.343088 0.686546 0.031256 Na\n0.008681 0.991556 0.999451 Na\n0.443319 0.875868 0.320990 Na\n0.679139 0.384742 0.063533 Na\n0.763253 0.491834 0.254105 Na\n0.185411 0.373874 0.557902 Na\n0.717496 0.939663 0.657516 Na\n0.969328 0.432178 0.405233 Na\n0.244665 0.498460 0.742042 Na\n0.504973 0.000127 0.504837 Na\n0.925309 0.884958 0.808388 Na\n0.225042 0.939930 0.163845 Mn\n0.224792 0.445568 0.164151 Mn\n0.719395 0.940046 0.164086 Mn\n0.107428 0.178309 0.285769 Mn\n0.214253 0.939090 0.654746 Mn\n0.972466 0.933420 0.407857 Mn\n0.473428 0.434687 0.408024 Mn\n0.844464 0.686623 0.531210 Mn\n0.463973 0.931942 0.898904 Mn\n0.716420 0.440458 0.654795 Mn\n0.581371 0.197184 0.776905 Mn\n0.463333 0.437112 0.899013 Mn\n0.969273 0.437423 0.898798 Mn\n0.068712 0.593041 0.118475 O\n0.518894 0.599189 0.117291 O\n0.409698 0.805198 0.212696 O\n0.034101 0.080856 0.114030 O\n0.099882 0.813451 0.471030 O\n0.938805 0.859690 0.217582 O\n0.358406 0.279268 0.217487 O\n0.288507 0.491879 0.340218 O\n0.525590 0.050103 0.118208 O\n0.012141 0.589466 0.599838 O\n0.173675 0.277250 0.452866 O\n0.269882 0.085316 0.353381 O\n0.764786 0.593756 0.360355 O\n0.943877 0.277286 0.220793 O\n0.677785 0.784671 0.463234 O\n0.398343 0.882586 0.722810 O\n0.656703 0.370772 0.471425 O\n0.031554 0.002133 0.590939 O\n0.589433 0.560152 0.591258 O\n0.846851 0.048505 0.339880 O\n0.922999 0.780115 0.702426 O\n0.420521 0.291415 0.709308 O\n0.513781 0.096152 0.609899 O\n0.279367 0.573120 0.850345 O\n0.169431 0.778237 0.945796 O\n0.841185 0.323862 0.722371 O\n0.163351 0.327141 0.944769 O\n0.618882 0.782280 0.944817 O\n0.750672 0.517073 0.845259 O\n0.330464 0.096937 0.845118 O\n0.745076 0.099175 0.842219 O\n0.653813 0.295086 0.948730 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.7203887632714627,
"density_atomic": 0.08482827301853889,
"volume": 660.1572566231712,
"volume_molar": 7.099214148428892,
"formula_full": "Na11 Mn13 O32",
"formula_reduced": "Na11Mn13O32",
"formula_anonymous": "A11B13C32",
"energy": -396.28152553,
"energy_per_atom": -7.0764558130357145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.61352553,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0017451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.775000Z",
"spacegroup": 12
},
{
"id": "mp-1226331",
"created_at": "2022-09-04T14:42:27.450730Z",
"structure_string": "Cr4 Fe1 Cu1 Se4 S4\n1.0\n0.000000 5.110415 5.110415\n5.110415 0.000000 5.110415\n5.110415 5.110415 0.000000\nCr Fe Cu Se S\n4 1 1 4 4\ndirect\n0.649094 0.116969 0.116969 Cr\n0.116969 0.649094 0.116969 Cr\n0.116969 0.116969 0.649094 Cr\n0.116969 0.116969 0.116969 Cr\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Cu\n0.899232 0.366923 0.366923 Se\n0.366923 0.899232 0.366923 Se\n0.366923 0.366923 0.899232 Se\n0.366923 0.366923 0.366923 Se\n0.349636 0.883455 0.883455 S\n0.883455 0.349636 0.883455 S\n0.883455 0.883455 0.349636 S\n0.883455 0.883455 0.883455 S\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Cr",
"Fe",
"Cu",
"Se",
"S"
],
"chemical_system": "Cr-Cu-Fe-S-Se",
"density": 4.799242297138056,
"density_atomic": 0.05244807252516219,
"volume": 266.93068640956136,
"volume_molar": 11.482101190869983,
"formula_full": "Cr4 Fe1 Cu1 Se4 S4",
"formula_reduced": "Cr4FeCu(SeS)4",
"formula_anonymous": "ABC4D4E4",
"energy": -92.75173585,
"energy_per_atom": -6.625123989285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.85173585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.7869538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.533000Z",
"spacegroup": 216
},
{
"id": "mp-21759",
"created_at": "2022-09-04T14:42:27.460322Z",
"structure_string": "Mo20 Pb4 O32\n1.0\n9.919995 0.000000 0.000000\n0.000000 8.478978 0.000000\n0.000000 3.554648 10.139153\nMo Pb O\n20 4 32\ndirect\n0.358785 0.604854 0.014890 Mo\n0.858785 0.395146 0.485110 Mo\n0.641215 0.395146 0.985110 Mo\n0.141215 0.604854 0.514890 Mo\n0.369658 0.413728 0.798660 Mo\n0.869658 0.586272 0.701340 Mo\n0.630342 0.586272 0.201340 Mo\n0.130342 0.413728 0.298660 Mo\n0.364032 0.790262 0.219932 Mo\n0.864032 0.209738 0.280068 Mo\n0.635968 0.209738 0.780068 Mo\n0.135968 0.790262 0.719932 Mo\n0.379174 0.201992 0.121420 Mo\n0.879174 0.798008 0.378580 Mo\n0.620826 0.798008 0.878580 Mo\n0.120826 0.201992 0.621420 Mo\n0.345199 0.006756 0.896599 Mo\n0.845199 0.993244 0.603401 Mo\n0.654801 0.993244 0.103401 Mo\n0.154801 0.006756 0.396599 Mo\n0.961624 0.692456 0.031326 Pb\n0.461624 0.307544 0.468674 Pb\n0.038376 0.307544 0.968674 Pb\n0.538376 0.692456 0.531326 Pb\n0.236277 0.616580 0.171929 O\n0.736277 0.383420 0.328071 O\n0.763723 0.383420 0.828071 O\n0.263723 0.616580 0.671929 O\n0.508692 0.404746 0.647942 O\n0.008692 0.595254 0.852058 O\n0.491308 0.595254 0.352058 O\n0.991308 0.404746 0.147942 O\n0.279903 0.007040 0.072598 O\n0.779903 0.992960 0.427402 O\n0.720097 0.992960 0.927402 O\n0.220097 0.007040 0.572598 O\n0.245731 0.210277 0.780337 O\n0.745731 0.789723 0.719663 O\n0.754269 0.789723 0.219663 O\n0.254269 0.210277 0.280337 O\n0.242120 0.808856 0.884843 O\n0.742120 0.191144 0.615157 O\n0.757880 0.191144 0.115157 O\n0.257880 0.808856 0.384843 O\n0.499643 0.010735 0.777729 O\n0.999643 0.989265 0.722271 O\n0.500357 0.989265 0.222271 O\n0.000357 0.010735 0.277729 O\n0.235631 0.398196 0.479989 O\n0.735631 0.601804 0.020011 O\n0.764369 0.601804 0.520011 O\n0.264369 0.398196 0.979989 O\n0.001873 0.415821 0.635480 O\n0.501873 0.584179 0.864520 O\n0.998127 0.584179 0.364520 O\n0.498127 0.415821 0.135480 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mo",
"Pb",
"O"
],
"chemical_system": "Mo-O-Pb",
"density": 6.3467911892895215,
"density_atomic": 0.06566461294803658,
"volume": 852.8185499900131,
"volume_molar": 9.171059554962422,
"formula_full": "Mo20 Pb4 O32",
"formula_reduced": "Mo5PbO8",
"formula_anonymous": "AB5C8",
"energy": -474.56764213,
"energy_per_atom": -8.474422180892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.54364213,
"band_gap": 1.1307,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0010406,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.146000Z",
"spacegroup": 14
},
{
"id": "mp-1246645",
"created_at": "2022-09-04T14:42:27.515977Z",
"structure_string": "Ti2 Fe2 N4\n1.0\n2.943370 0.000000 0.000000\n-1.471685 2.551406 0.000000\n0.000000 0.000000 9.315081\nTi Fe N\n2 2 4\ndirect\n0.668886 0.337771 0.250000 Ti\n0.331114 0.662229 0.750000 Ti\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.666278 0.332558 0.887408 N\n0.333722 0.667442 0.112592 N\n0.333722 0.667442 0.387408 N\n0.666278 0.332558 0.612592 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"N"
],
"chemical_system": "Fe-N-Ti",
"density": 6.253707319483878,
"density_atomic": 0.11436125686553676,
"volume": 69.95376073390142,
"volume_molar": 5.2658924228864405,
"formula_full": "Ti2 Fe2 N4",
"formula_reduced": "TiFeN2",
"formula_anonymous": "ABC2",
"energy": -72.39856863,
"energy_per_atom": -9.04982107875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.95456863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0694558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.740000Z",
"spacegroup": 194
},
{
"id": "mp-800320",
"created_at": "2022-09-04T14:42:27.460860Z",
"structure_string": "V4 O7 F5\n1.0\n5.219016 0.000000 0.000000\n-2.593234 -4.658631 0.000000\n0.102478 2.810765 -8.493917\nV O F\n4 7 5\ndirect\n0.752740 0.032406 0.255509 V\n0.555877 0.031099 0.506025 V\n0.233077 0.039513 0.752330 V\n0.981415 0.012935 0.005171 V\n0.801842 0.479805 0.130445 O\n0.699374 0.478746 0.381071 O\n0.835661 0.062261 0.087871 O\n0.833932 0.907136 0.664227 O\n0.156386 0.923211 0.909255 O\n0.291816 0.487534 0.623281 O\n0.655060 0.912620 0.411506 O\n0.325666 0.061519 0.580675 F\n0.343907 0.908695 0.165403 F\n0.157469 0.068218 0.331227 F\n0.216283 0.509696 0.870832 F\n0.659498 0.084604 0.825171 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.302750377232975,
"density_atomic": 0.07747561443943253,
"volume": 206.51659384396606,
"volume_molar": 7.772949983775707,
"formula_full": "V4 O7 F5",
"formula_reduced": "V4O7F5",
"formula_anonymous": "A4B5C7",
"energy": -48.21959634,
"energy_per_atom": -3.01372477125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.30059634,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0436179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.057000Z",
"spacegroup": 1
},
{
"id": "mp-1522188",
"created_at": "2022-09-04T14:42:27.493634Z",
"structure_string": "Sm1 Eu1 Ti1 Nb1 O6\n1.0\n-0.000000 -4.001144 -4.001144\n4.001144 0.000000 -4.001144\n4.001144 -4.001144 -0.000000\nSm Eu Ti Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sm\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Ti\n-0.000000 -0.000000 -0.000000 Nb\n0.746197 0.253803 0.253803 O\n0.253803 0.746197 0.746197 O\n0.746197 0.253803 0.746197 O\n0.253803 0.746197 0.253803 O\n0.746197 0.746197 0.253803 O\n0.253803 0.253803 0.746197 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sm",
"Eu",
"Ti",
"Nb",
"O"
],
"chemical_system": "Eu-Nb-O-Sm-Ti",
"density": 6.987645715214923,
"density_atomic": 0.07805800707360654,
"volume": 128.1098554126584,
"volume_molar": 7.714955820382768,
"formula_full": "Sm1 Eu1 Ti1 Nb1 O6",
"formula_reduced": "SmEuTiNbO6",
"formula_anonymous": "ABCDE6",
"energy": -95.17648523,
"energy_per_atom": -9.517648523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.05448523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2271838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.352000Z",
"spacegroup": 216
},
{
"id": "mp-1245293",
"created_at": "2022-09-04T14:42:27.498157Z",
"structure_string": "Mo25 O75\n1.0\n13.260991 -0.141182 0.570548\n-0.173310 11.225654 0.045170\n0.550268 0.085314 12.801386\nMo O\n25 75\ndirect\n0.179187 0.579956 0.068188 Mo\n0.858483 0.248805 0.972064 Mo\n0.096039 0.309039 0.918962 Mo\n0.861017 0.251803 0.480867 Mo\n0.341455 0.689034 0.458938 Mo\n0.981968 0.787426 0.052331 Mo\n0.480205 0.789775 0.904280 Mo\n0.805803 0.856586 0.362159 Mo\n0.438699 0.108855 0.800344 Mo\n0.298571 0.888891 0.114783 Mo\n0.463371 0.272990 0.060261 Mo\n0.027978 0.986773 0.497103 Mo\n0.632647 0.087874 0.398045 Mo\n0.940182 0.511897 0.625086 Mo\n0.807308 0.521265 0.336593 Mo\n0.434353 0.571909 0.699379 Mo\n0.966337 0.212710 0.187321 Mo\n0.962921 0.929994 0.789386 Mo\n0.063375 0.416909 0.305929 Mo\n0.554750 0.389154 0.304546 Mo\n0.767481 0.753307 0.881601 Mo\n0.247697 0.988709 0.399848 Mo\n0.235601 0.283747 0.683202 Mo\n0.152846 0.691528 0.726642 Mo\n0.662867 0.480656 0.947988 Mo\n0.229145 0.981571 0.044807 O\n0.881634 0.710850 0.119766 O\n0.702447 0.929496 0.435320 O\n0.878050 0.675637 0.895808 O\n0.808835 0.116875 0.933377 O\n0.081854 0.675138 0.006963 O\n0.997653 0.219568 0.026383 O\n0.796367 0.238960 0.601738 O\n0.039456 0.865276 0.146763 O\n0.764062 0.368126 0.934916 O\n0.230522 0.613513 0.441133 O\n0.945424 0.533103 0.335027 O\n0.200817 0.633091 0.836558 O\n0.425043 0.705836 0.791184 O\n0.144017 0.183564 0.651215 O\n0.180910 0.196885 0.923157 O\n0.420398 0.871825 0.031519 O\n0.338684 0.296229 0.097390 O\n0.319515 0.857109 0.450723 O\n0.143877 0.391561 0.398729 O\n0.142014 0.537821 0.201790 O\n0.919608 0.923754 0.412436 O\n0.531583 0.371823 0.162606 O\n0.348523 0.456106 0.738873 O\n0.503673 0.664188 0.975419 O\n0.551694 0.513991 0.706228 O\n0.443533 0.195367 0.919208 O\n0.546961 0.084448 0.505896 O\n0.426040 0.613881 0.558587 O\n0.120125 0.438000 0.002700 O\n0.968918 0.139216 0.492201 O\n0.299203 0.942387 0.250736 O\n0.120017 0.014178 0.356327 O\n0.970954 0.938179 0.623077 O\n0.673600 0.538539 0.068487 O\n0.945524 0.298104 0.326330 O\n0.545743 0.394256 0.952231 O\n0.683087 0.608836 0.853801 O\n0.491919 0.138505 0.114123 O\n0.613973 0.252933 0.347498 O\n0.602187 0.836767 0.857208 O\n0.315258 0.118115 0.409798 O\n0.556835 0.118003 0.736442 O\n0.990755 0.077440 0.795460 O\n0.955532 0.385619 0.533314 O\n0.068380 0.798633 0.471065 O\n0.974550 0.068341 0.223304 O\n0.259172 0.722993 0.637746 O\n0.264213 0.363746 0.569892 O\n0.799399 0.465058 0.213938 O\n0.090473 0.309792 0.189256 O\n0.164544 0.987771 0.536282 O\n0.149269 0.370703 0.786757 O\n0.634258 0.511592 0.339364 O\n0.956544 0.893590 0.942746 O\n0.083447 0.826504 0.763799 O\n0.301926 0.550465 0.026059 O\n0.782453 0.690835 0.363840 O\n0.873442 0.622325 0.568260 O\n0.439451 0.399423 0.373591 O\n0.344499 0.181306 0.717933 O\n0.834081 0.245506 0.117480 O\n0.785942 0.399568 0.434289 O\n0.413960 0.953487 0.832765 O\n0.735917 0.810133 0.002832 O\n0.236619 0.744326 0.116005 O\n0.819852 0.873923 0.786095 O\n0.066067 0.580602 0.668752 O\n0.800063 0.905674 0.236968 O\n0.021079 0.728573 0.413728 O\n0.780115 0.152632 0.405912 O\n0.864171 0.464845 0.733452 O\n0.961290 0.303606 0.865438 O\n0.414149 0.671952 0.342849 O\n0.577572 0.018239 0.297708 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 3.142030528354274,
"density_atomic": 0.0525829838653132,
"volume": 1901.7559036995963,
"volume_molar": 11.452641743239974,
"formula_full": "Mo25 O75",
"formula_reduced": "MoO3",
"formula_anonymous": "AB3",
"energy": -781.67514562,
"energy_per_atom": -7.8167514562,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -689.55014562,
"band_gap": 0.8973,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.710000Z",
"spacegroup": 1
},
{
"id": "mp-778477",
"created_at": "2022-09-04T14:42:27.515648Z",
"structure_string": "Li8 Mn5 Fe3 B8 O24\n1.0\n6.070728 0.000000 0.000000\n2.015766 9.509309 0.000000\n1.793888 3.880178 8.850091\nLi Mn Fe B O\n8 5 3 8 24\ndirect\n0.046697 0.467690 0.815834 Li\n0.047253 0.966695 0.314706 Li\n0.452327 0.032109 0.185569 Li\n0.545103 0.466090 0.315078 Li\n0.454252 0.534098 0.686356 Li\n0.545820 0.966039 0.815742 Li\n0.954332 0.033182 0.684201 Li\n0.953708 0.533640 0.184391 Li\n0.313252 0.292213 0.624688 Mn\n0.812857 0.292531 0.127086 Mn\n0.686404 0.205877 0.873591 Mn\n0.685825 0.707096 0.372694 Mn\n0.814110 0.793517 0.627062 Mn\n0.184967 0.209685 0.370509 Fe\n0.312394 0.788637 0.127463 Fe\n0.185953 0.711906 0.875735 Fe\n0.334159 0.368349 0.038170 B\n0.167980 0.131093 0.963124 B\n0.165616 0.634494 0.461026 B\n0.334028 0.867219 0.539390 B\n0.665076 0.132922 0.462129 B\n0.834539 0.366050 0.535739 B\n0.835498 0.866726 0.036093 B\n0.664547 0.633233 0.963737 B\n0.177779 0.011616 0.104420 O\n0.015260 0.244229 0.562516 O\n0.016326 0.744135 0.063880 O\n0.163239 0.363641 0.156359 O\n0.178948 0.517784 0.602777 O\n0.513362 0.246259 0.064251 O\n0.163811 0.860655 0.657792 O\n0.340707 0.135471 0.847531 O\n0.335553 0.638664 0.342540 O\n0.483670 0.253920 0.432488 O\n0.320991 0.487179 0.897445 O\n0.320046 0.986047 0.398728 O\n0.674113 0.017477 0.605617 O\n0.674386 0.516504 0.106224 O\n0.514554 0.746156 0.564001 O\n0.663047 0.364479 0.651263 O\n0.662742 0.865153 0.151241 O\n0.840062 0.134363 0.348390 O\n0.483784 0.755549 0.935928 O\n0.824641 0.483345 0.393403 O\n0.836547 0.635430 0.848397 O\n0.987669 0.252957 0.936354 O\n0.984682 0.755178 0.434690 O\n0.827387 0.982711 0.893653 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.146941990829611,
"density_atomic": 0.09395151044965384,
"volume": 510.90184468851027,
"volume_molar": 6.409839215120558,
"formula_full": "Li8 Mn5 Fe3 B8 O24",
"formula_reduced": "Li8Mn5Fe3(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -376.08728459,
"energy_per_atom": -7.835151762291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.49128459,
"band_gap": 2.6678000000000006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 37.0311315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.896000Z",
"spacegroup": 1
},
{
"id": "mp-1226853",
"created_at": "2022-09-04T14:42:28.055820Z",
"structure_string": "Ce5 Bi1 Sb4\n1.0\n18.532067 -2.266761 0.000000\n18.532067 2.266761 0.000000\n18.254807 0.000000 3.916342\nCe Bi Sb\n5 1 4\ndirect\n0.701874 0.701874 0.701874 Ce\n0.500000 0.500000 0.500000 Ce\n0.100370 0.100370 0.100370 Ce\n0.298126 0.298126 0.298126 Ce\n0.899630 0.899630 0.899630 Ce\n0.000000 0.000000 0.000000 Bi\n0.599532 0.599532 0.599532 Sb\n0.199952 0.199952 0.199952 Sb\n0.800048 0.800048 0.800048 Sb\n0.400468 0.400468 0.400468 Sb\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ce",
"Bi",
"Sb"
],
"chemical_system": "Bi-Ce-Sb",
"density": 7.048246107176214,
"density_atomic": 0.030392036392947814,
"volume": 329.0335623025381,
"volume_molar": 19.81486426950114,
"formula_full": "Ce5 Bi1 Sb4",
"formula_reduced": "Ce5BiSb4",
"formula_anonymous": "AB4C5",
"energy": -60.99170124,
"energy_per_atom": -6.099170124,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.22370124,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1679336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.774000Z",
"spacegroup": 166
},
{
"id": "mp-1174667",
"created_at": "2022-09-04T14:42:28.059347Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.435985 2.615480 0.000000\n-1.435985 2.615480 0.000000\n0.000000 2.242881 34.192218\nLi Mn Co O\n8 2 4 14\ndirect\n0.729572 0.729572 0.922526 Li\n0.134514 0.134514 0.786655 Li\n0.567294 0.567294 0.644828 Li\n0.003773 0.003773 0.498394 Li\n0.428121 0.428121 0.356894 Li\n0.857517 0.857517 0.215423 Li\n0.281878 0.281878 0.073090 Li\n0.423786 0.423786 0.858822 Li\n0.001846 0.001846 0.000814 Mn\n0.284318 0.284318 0.571101 Mn\n0.856495 0.856495 0.714036 Co\n0.714724 0.714724 0.427801 Co\n0.143998 0.143998 0.285806 Co\n0.571234 0.571234 0.143768 Co\n0.368615 0.368615 0.970206 O\n0.786162 0.786162 0.820453 O\n0.213605 0.213605 0.680944 O\n0.667152 0.667152 0.537432 O\n0.091156 0.091156 0.396187 O\n0.521670 0.521670 0.254084 O\n0.908280 0.908280 0.111181 O\n0.071346 0.071346 0.893683 O\n0.501846 0.501846 0.744957 O\n0.904187 0.904187 0.603975 O\n0.338422 0.338422 0.459445 O\n0.766660 0.766660 0.317420 O\n0.236307 0.236307 0.175954 O\n0.625522 0.625522 0.034122 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.041660216908282,
"density_atomic": 0.10901831245732577,
"volume": 256.83758415321597,
"volume_molar": 5.523971729389329,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -180.20159267,
"energy_per_atom": -6.435771166785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.69559267,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.474264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.313000Z",
"spacegroup": 8
},
{
"id": "mp-1221425",
"created_at": "2022-09-04T14:42:28.064149Z",
"structure_string": "Mo1 Pt3\n1.0\n9.262844 -1.400123 0.000000\n9.262844 1.400123 0.000000\n9.051208 0.000000 2.415833\nMo Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Mo\n0.253259 0.253259 0.253259 Pt\n0.500000 0.500000 0.500000 Pt\n0.746741 0.746741 0.746741 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mo",
"Pt"
],
"chemical_system": "Mo-Pt",
"density": 18.05141253927555,
"density_atomic": 0.06383407160736684,
"volume": 62.66246064646103,
"volume_molar": 9.434053959523723,
"formula_full": "Mo1 Pt3",
"formula_reduced": "MoPt3",
"formula_anonymous": "AB3",
"energy": -29.58032977,
"energy_per_atom": -7.3950824425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.58032977,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0837958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.694000Z",
"spacegroup": 166
},
{
"id": "mp-760280",
"created_at": "2022-09-04T14:42:28.071163Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.281488 0.000000 0.000000\n0.156337 9.108843 0.000000\n0.146856 0.106484 10.111298\nLi Fe B O\n4 8 8 24\ndirect\n0.183371 0.162172 0.158616 Li\n0.333309 0.324775 0.886241 Li\n0.684703 0.667598 0.151000 Li\n0.823937 0.835510 0.410758 Li\n0.170157 0.833332 0.637295 Fe\n0.180147 0.496293 0.130431 Fe\n0.316065 0.997314 0.878657 Fe\n0.325321 0.657946 0.378756 Fe\n0.671357 0.338942 0.628538 Fe\n0.688282 0.997747 0.120472 Fe\n0.827734 0.164899 0.380937 Fe\n0.827940 0.504254 0.878755 Fe\n0.165328 0.499695 0.635187 B\n0.176758 0.831113 0.134522 B\n0.335825 0.990618 0.372777 B\n0.325613 0.659412 0.874347 B\n0.663954 0.999383 0.625956 B\n0.669841 0.331663 0.120867 B\n0.833186 0.505348 0.381849 B\n0.831168 0.173417 0.880869 B\n0.085501 0.506272 0.339744 O\n0.088696 0.175598 0.886241 O\n0.197117 0.783183 0.828698 O\n0.222374 0.858667 0.424779 O\n0.185916 0.109234 0.349550 O\n0.184460 0.536961 0.915622 O\n0.323343 0.383392 0.655490 O\n0.301342 0.955725 0.091695 O\n0.250824 0.630123 0.576363 O\n0.322001 0.706174 0.177297 O\n0.410783 0.325200 0.106318 O\n0.413246 0.984231 0.666143 O\n0.593164 0.985947 0.344645 O\n0.582951 0.654053 0.882318 O\n0.697623 0.306080 0.839355 O\n0.730093 0.380547 0.436561 O\n0.688699 0.632552 0.363373 O\n0.684779 0.056894 0.917033 O\n0.796280 0.462936 0.084265 O\n0.821378 0.878676 0.609807 O\n0.752423 0.138105 0.593025 O\n0.808989 0.212448 0.166879 O\n0.918723 0.822372 0.138844 O\n0.911191 0.496472 0.677613 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2259184091579525,
"density_atomic": 0.09045368251361399,
"volume": 486.43680143567013,
"volume_molar": 6.657706566113126,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.2586669,
"energy_per_atom": -7.892242429545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.7226669,
"band_gap": 1.2591,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9999039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.994000Z",
"spacegroup": 1
}
]
}