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=-energy_per_atom&page=10390",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10388",
"results": [
{
"id": "mp-864971",
"created_at": "2022-09-04T14:44:57.477014Z",
"structure_string": "Mn1 Sn1 Ru2\n1.0\n0.000000 3.121147 3.121147\n3.121147 0.000000 3.121147\n3.121147 3.121147 0.000000\nMn Sn Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Sn",
"Ru"
],
"chemical_system": "Mn-Ru-Sn",
"density": 10.261701815486116,
"density_atomic": 0.06577900879349241,
"volume": 60.80967277201849,
"volume_molar": 9.155110225065869,
"formula_full": "Mn1 Sn1 Ru2",
"formula_reduced": "MnSnRu2",
"formula_anonymous": "ABC2",
"energy": -32.19000501,
"energy_per_atom": -8.0475012525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.19000501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0503686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.531000Z",
"spacegroup": 225
},
{
"id": "mp-1233088",
"created_at": "2022-09-04T14:46:18.235875Z",
"structure_string": "Sr4 Ca1 Sm2 Ta2 O12\n1.0\n5.056764 -0.279821 -3.828694\n-0.109624 6.325008 0.364877\n4.451777 0.324403 6.943326\nSr Ca Sm Ta O\n4 1 2 2 12\ndirect\n0.146076 0.395191 0.176283 Sr\n0.030738 0.568246 0.747908 Sr\n0.388225 0.922133 0.262376 Sr\n0.458252 0.966641 0.756170 Sr\n0.857622 0.669338 0.333651 Ca\n0.925935 0.106175 0.495607 Sm\n0.583576 0.449565 0.001698 Sm\n0.000718 0.987229 0.979066 Ta\n0.463704 0.502347 0.513366 Ta\n0.996790 0.006700 0.229093 O\n0.055244 0.973001 0.743914 O\n0.510142 0.542679 0.267265 O\n0.429843 0.551288 0.743675 O\n0.176905 0.737905 0.021017 O\n0.863879 0.268539 0.941718 O\n0.304000 0.227141 0.489654 O\n0.655598 0.829654 0.503001 O\n0.312467 0.171286 0.005200 O\n0.736920 0.802685 0.966447 O\n0.195781 0.655146 0.458499 O\n0.751335 0.385859 0.551890 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Sm",
"Ta",
"O"
],
"chemical_system": "Ca-O-Sm-Sr-Ta",
"density": 6.289375284718598,
"density_atomic": 0.06387784527980885,
"volume": 328.7524791735249,
"volume_molar": 9.427589070390168,
"formula_full": "Sr4 Ca1 Sm2 Ta2 O12",
"formula_reduced": "Sr4CaSm2Ta2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -168.99917508,
"energy_per_atom": -8.047579765714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.75517508,
"band_gap": 0.1979999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.173000Z",
"spacegroup": 1
},
{
"id": "mp-31256",
"created_at": "2022-09-04T14:40:23.118346Z",
"structure_string": "U1 Sb2 O6\n1.0\n2.006353 6.866915 0.000000\n-2.006353 6.866915 0.000000\n0.000000 1.380870 5.191900\nU Sb O\n1 2 6\ndirect\n0.500000 0.500000 0.500000 U\n0.190100 0.190100 0.752585 Sb\n0.809900 0.809900 0.247415 Sb\n0.586092 0.586092 0.174137 O\n0.413908 0.413908 0.825863 O\n0.303933 0.303933 0.406343 O\n0.932763 0.932763 0.379108 O\n0.067237 0.067237 0.620892 O\n0.696067 0.696067 0.593657 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"U",
"Sb",
"O"
],
"chemical_system": "O-Sb-U",
"density": 6.703626775519296,
"density_atomic": 0.06290963673961766,
"volume": 143.0623425350699,
"volume_molar": 9.572684046683623,
"formula_full": "U1 Sb2 O6",
"formula_reduced": "U(SbO3)2",
"formula_anonymous": "AB2C6",
"energy": -72.42829764,
"energy_per_atom": -8.047588626666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.30629764,
"band_gap": 1.2887000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.14e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.031000Z",
"spacegroup": 12
},
{
"id": "mp-31049",
"created_at": "2022-09-04T14:46:56.451526Z",
"structure_string": "Nd2 O4\n1.0\n2.026694 3.375688 0.000000\n-2.026694 3.375688 0.000000\n0.000000 0.897264 6.495400\nNd O\n2 4\ndirect\n0.801767 0.801767 0.230408 Nd\n0.198233 0.198233 0.769592 Nd\n0.847687 0.847687 0.858703 O\n0.152313 0.152313 0.141297 O\n0.578900 0.578900 0.571149 O\n0.421100 0.421100 0.428851 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Nd",
"O"
],
"chemical_system": "Nd-O",
"density": 6.585657950734349,
"density_atomic": 0.06750949698975657,
"volume": 88.87638432427364,
"volume_molar": 8.920434944010557,
"formula_full": "Nd2 O4",
"formula_reduced": "NdO2",
"formula_anonymous": "AB2",
"energy": -48.28608643,
"energy_per_atom": -8.047681071666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.42608643,
"band_gap": 3.4112,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.230000Z",
"spacegroup": 12
},
{
"id": "mp-1233209",
"created_at": "2022-09-04T14:47:45.809801Z",
"structure_string": "Mg1 V4 P4 O20\n1.0\n4.877331 -0.076463 1.824639\n1.278367 9.617840 3.609137\n-0.034727 0.144620 7.459404\nMg V P O\n1 4 4 20\ndirect\n0.589196 0.705717 0.966289 Mg\n0.071284 0.464986 0.014946 V\n0.967755 0.737072 0.238281 V\n0.546884 0.251311 0.727846 V\n0.968435 0.987838 0.476584 V\n0.586445 0.044440 0.191842 P\n0.398514 0.448164 0.309014 P\n0.322274 0.963426 0.794136 P\n0.688528 0.546132 0.711348 P\n0.272147 0.075586 0.294917 O\n0.184963 0.393892 0.264169 O\n0.045770 0.842451 0.417085 O\n0.252804 0.858665 0.012293 O\n0.324194 0.612065 0.259665 O\n0.294415 0.114436 0.790862 O\n0.378189 0.381049 0.536248 O\n0.214127 0.331277 0.926214 O\n0.739558 0.082362 0.310981 O\n0.134593 0.943504 0.687445 O\n0.692129 0.421800 0.179270 O\n0.402098 0.582225 0.853973 O\n0.796222 0.174168 0.579969 O\n0.654386 0.138114 0.974083 O\n0.891486 0.583415 0.792700 O\n0.663385 0.889747 0.209968 O\n0.722254 0.640296 0.493308 O\n0.907569 0.664900 0.085369 O\n0.628348 0.904438 0.708844 O\n0.737056 0.391525 0.719139 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Mg",
"V",
"P",
"O"
],
"chemical_system": "Mg-O-P-V",
"density": 3.1966403311090934,
"density_atomic": 0.08308126497823441,
"volume": 349.05583115034904,
"volume_molar": 7.2484943044351535,
"formula_full": "Mg1 V4 P4 O20",
"formula_reduced": "MgV4(PO5)4",
"formula_anonymous": "AB4C4D20",
"energy": -233.38752643,
"energy_per_atom": -8.047845738965517,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.84752643,
"band_gap": 0.808,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0011181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.489000Z",
"spacegroup": 1
},
{
"id": "mp-1520873",
"created_at": "2022-09-04T14:45:58.320374Z",
"structure_string": "Sr4 Sm4 Eu4 Sb4 O24\n1.0\n8.507327 0.000000 0.000000\n0.000000 8.505896 0.000000\n0.000000 0.000000 8.522386\nSr Sm Eu Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.250602 0.249685 0.250113 Sm\n0.749398 0.750315 0.250113 Sm\n0.749398 0.249685 0.749887 Sm\n0.250602 0.750315 0.749887 Sm\n0.500000 -0.000000 0.500000 Eu\n0.000000 -0.000000 0.500000 Eu\n0.000000 0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.749228 0.749880 0.750316 Sb\n0.250772 0.250120 0.750316 Sb\n0.250772 0.749880 0.249684 Sb\n0.749228 0.250120 0.249684 Sb\n0.984129 0.205690 0.285559 O\n0.015871 0.794310 0.285559 O\n0.015871 0.205690 0.714441 O\n0.984129 0.794310 0.714441 O\n0.282567 0.984146 0.209773 O\n0.282567 0.015854 0.790227 O\n0.717433 0.015854 0.209773 O\n0.717433 0.984146 0.790227 O\n0.208610 0.281662 0.984696 O\n0.791390 0.281662 0.015304 O\n0.208610 0.718338 0.015304 O\n0.791390 0.718338 0.984696 O\n0.515433 0.291154 0.218153 O\n0.484567 0.708846 0.218153 O\n0.484567 0.291154 0.781847 O\n0.515433 0.708846 0.781847 O\n0.217767 0.515604 0.291348 O\n0.217767 0.484396 0.708652 O\n0.782233 0.484396 0.291348 O\n0.782233 0.515604 0.708652 O\n0.292473 0.214689 0.516184 O\n0.707527 0.214689 0.483816 O\n0.292473 0.785311 0.483816 O\n0.707527 0.785311 0.516184 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Sm",
"Eu",
"Sb",
"O"
],
"chemical_system": "Eu-O-Sb-Sm-Sr",
"density": 6.5452195021802115,
"density_atomic": 0.06486129211178365,
"volume": 616.7006345026699,
"volume_molar": 9.284645069390976,
"formula_full": "Sr4 Sm4 Eu4 Sb4 O24",
"formula_reduced": "SrSmEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -321.9151004,
"energy_per_atom": -8.04787751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.4271004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0034279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.539000Z",
"spacegroup": 16
},
{
"id": "mp-1290452",
"created_at": "2022-09-04T14:47:06.470293Z",
"structure_string": "Mg4 V6 O16\n1.0\n-0.878510 5.221674 -2.812633\n-5.567017 5.038756 4.702843\n4.578113 -0.207593 4.574886\nMg V O\n4 6 16\ndirect\n0.828025 0.896789 0.552703 Mg\n0.328093 0.396897 0.053002 Mg\n0.172015 0.103102 0.447004 Mg\n0.672129 0.603209 0.947295 Mg\n0.749740 0.249992 0.750027 V\n0.271670 0.000150 0.999853 V\n0.771972 0.499839 0.500135 V\n0.249732 0.750005 0.249960 V\n0.228106 0.499828 0.500196 V\n0.727750 0.000180 0.999830 V\n0.043515 0.350387 0.437590 O\n0.543297 0.850554 0.937332 O\n0.956503 0.649442 0.562668 O\n0.456289 0.149621 0.062410 O\n0.548876 0.344915 0.442750 O\n0.048783 0.844999 0.942684 O\n0.451063 0.654999 0.557316 O\n0.951000 0.155089 0.057252 O\n0.422404 0.919878 0.314214 O\n0.922567 0.419816 0.814375 O\n0.972134 0.919805 0.313961 O\n0.472298 0.419721 0.814177 O\n0.028039 0.080203 0.685631 O\n0.528105 0.580136 0.185794 O\n0.577884 0.080265 0.685818 O\n0.078009 0.580177 0.186026 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.826274971667635,
"density_atomic": 0.09093010258623796,
"volume": 285.93391253838786,
"volume_molar": 6.62282411293731,
"formula_full": "Mg4 V6 O16",
"formula_reduced": "Mg2V3O8",
"formula_anonymous": "A2B3C8",
"energy": -209.24526309,
"energy_per_atom": -8.04789473423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.05326309,
"band_gap": 0.8810000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9991786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.201000Z",
"spacegroup": 12
},
{
"id": "mp-1234368",
"created_at": "2022-09-04T14:42:08.976125Z",
"structure_string": "Sr6 Mg1 W4 O18\n1.0\n5.994097 3.334893 6.030033\n-4.274988 3.047299 4.503007\n0.602484 -5.489669 4.759350\nSr Mg W O\n6 1 4 18\ndirect\n0.277315 0.866886 0.628245 Sr\n0.027787 0.374634 0.736750 Sr\n0.528466 0.735325 0.140539 Sr\n0.454710 0.253887 0.844076 Sr\n0.014755 0.633888 0.225370 Sr\n0.760852 0.057428 0.442354 Sr\n0.774581 0.248477 0.027173 Mg\n0.847853 0.843630 0.846133 W\n0.364603 0.322806 0.319284 W\n0.141392 0.153576 0.155548 W\n0.648362 0.640929 0.660861 W\n0.055029 0.956715 0.295791 O\n0.048244 0.712882 0.841889 O\n0.633088 0.918379 0.794066 O\n0.322258 0.583148 0.398453 O\n0.147290 0.281176 0.418861 O\n0.250905 0.405231 0.101398 O\n0.456662 0.636347 0.815125 O\n0.580629 0.777517 0.461415 O\n0.781140 0.937893 0.107878 O\n0.205741 0.113655 0.885412 O\n0.429293 0.190044 0.521673 O\n0.860740 0.714513 0.568383 O\n0.556172 0.336759 0.153637 O\n0.756481 0.569058 0.892733 O\n0.688555 0.386816 0.581056 O\n0.366244 0.057392 0.188734 O\n0.941741 0.319629 0.126105 O\n0.873754 0.114236 0.776414 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-Sr-W",
"density": 5.904946629306329,
"density_atomic": 0.06554398655027623,
"volume": 442.45096348778293,
"volume_molar": 9.187937867313964,
"formula_full": "Sr6 Mg1 W4 O18",
"formula_reduced": "Sr6Mg(W2O9)2",
"formula_anonymous": "AB4C6D18",
"energy": -233.38929177,
"energy_per_atom": -8.04790661275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.27129177,
"band_gap": 2.3046999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.118000Z",
"spacegroup": 1
},
{
"id": "mp-764401",
"created_at": "2022-09-04T14:42:51.712173Z",
"structure_string": "Mn2 Fe2 P4 O16\n1.0\n0.000020 -0.000015 4.889293\n9.921754 -0.000006 0.000044\n-0.000004 5.974096 -0.000019\nMn Fe P O\n2 2 4 16\ndirect\n0.067212 0.716983 0.749996 Mn\n0.432722 0.216930 0.750008 Mn\n0.957749 0.278126 0.250008 Fe\n0.542295 0.778199 0.250000 Fe\n0.410235 0.097813 0.250003 P\n0.089735 0.597814 0.249996 P\n0.914770 0.400201 0.750000 P\n0.585265 0.900204 0.749999 P\n0.640912 0.053278 0.750000 O\n0.859146 0.553282 0.749998 O\n0.717504 0.122038 0.249999 O\n0.782477 0.622037 0.249998 O\n0.229183 0.379711 0.750001 O\n0.270840 0.879709 0.749999 O\n0.156746 0.447833 0.249998 O\n0.343226 0.947839 0.249999 O\n0.260511 0.172223 0.050383 O\n0.260514 0.172223 0.449622 O\n0.239475 0.672226 0.050384 O\n0.239474 0.672226 0.449612 O\n0.773805 0.329629 0.546293 O\n0.773804 0.329628 0.953705 O\n0.726199 0.829626 0.546279 O\n0.726200 0.829625 0.953717 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.4462201800407013,
"density_atomic": 0.0828141456198108,
"volume": 289.8055618442403,
"volume_molar": 7.271874526903751,
"formula_full": "Mn2 Fe2 P4 O16",
"formula_reduced": "MnFe(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -193.15000594,
"energy_per_atom": -8.047916914166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.31000594,
"band_gap": 0.5515999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.954000Z",
"spacegroup": 26
},
{
"id": "mp-753549",
"created_at": "2022-09-04T14:48:13.115493Z",
"structure_string": "Li1 V6 O7 F5\n1.0\n5.813664 0.000000 0.000000\n-0.931417 6.019756 0.000000\n-1.108383 -1.328234 5.889330\nLi V O F\n1 6 7 5\ndirect\n0.993631 0.981238 0.000666 Li\n0.301001 0.608052 0.134478 V\n0.850375 0.661587 0.380965 V\n0.595486 0.158067 0.340690 V\n0.403563 0.851950 0.663523 V\n0.152441 0.348001 0.603757 V\n0.685940 0.409349 0.870413 V\n0.932358 0.657378 0.077065 O\n0.566031 0.413588 0.178087 O\n0.579479 0.829487 0.411564 O\n0.187901 0.575380 0.421480 O\n0.821516 0.427403 0.588305 O\n0.413407 0.177563 0.586898 O\n0.420291 0.593975 0.829536 O\n0.323204 0.949121 0.094106 F\n0.934193 0.107843 0.318924 F\n0.057871 0.888773 0.673624 F\n0.682424 0.063404 0.900125 F\n0.098888 0.297845 0.925794 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 4.186055586727314,
"density_atomic": 0.09218471014208802,
"volume": 206.10793233188596,
"volume_molar": 6.532689369764064,
"formula_full": "Li1 V6 O7 F5",
"formula_reduced": "LiV6O7F5",
"formula_anonymous": "AB5C6D7",
"energy": -152.91110141,
"energy_per_atom": -8.047952705789474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.59210141,
"band_gap": 1.1402000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999677,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.701000Z",
"spacegroup": 1
},
{
"id": "mp-21623",
"created_at": "2022-09-04T14:44:31.340467Z",
"structure_string": "Th4 Fe20 P12\n1.0\n3.726338 0.000000 0.000000\n0.000000 10.416768 0.000000\n0.000000 0.000000 11.910263\nTh Fe P\n4 20 12\ndirect\n0.750000 0.419198 0.296718 Th\n0.250000 0.580802 0.703282 Th\n0.250000 0.919198 0.203282 Th\n0.750000 0.080802 0.796718 Th\n0.750000 0.379182 0.800468 Fe\n0.750000 0.294289 0.011447 Fe\n0.750000 0.596515 0.510789 Fe\n0.250000 0.705711 0.988553 Fe\n0.250000 0.222037 0.174064 Fe\n0.250000 0.620818 0.199532 Fe\n0.250000 0.096515 0.989211 Fe\n0.250000 0.277963 0.674064 Fe\n0.250000 0.879182 0.699532 Fe\n0.750000 0.903485 0.010789 Fe\n0.250000 0.403485 0.489211 Fe\n0.750000 0.965790 0.566700 Fe\n0.750000 0.534210 0.066700 Fe\n0.250000 0.794289 0.488553 Fe\n0.750000 0.777963 0.825936 Fe\n0.750000 0.120818 0.300468 Fe\n0.250000 0.465790 0.933300 Fe\n0.750000 0.722037 0.325936 Fe\n0.750000 0.205711 0.511447 Fe\n0.250000 0.034210 0.433300 Fe\n0.250000 0.077427 0.609488 P\n0.750000 0.725620 0.131033 P\n0.750000 0.922573 0.390512 P\n0.250000 0.422573 0.109488 P\n0.750000 0.577427 0.890512 P\n0.250000 0.225620 0.368967 P\n0.250000 0.892489 0.896370 P\n0.250000 0.607511 0.396370 P\n0.250000 0.274380 0.868967 P\n0.750000 0.392489 0.603630 P\n0.750000 0.107511 0.103630 P\n0.750000 0.774380 0.631033 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Th",
"Fe",
"P"
],
"chemical_system": "Fe-P-Th",
"density": 8.680444584938293,
"density_atomic": 0.07786923571030244,
"volume": 462.313514080594,
"volume_molar": 7.733658491787721,
"formula_full": "Th4 Fe20 P12",
"formula_reduced": "ThFe5P3",
"formula_anonymous": "AB3C5",
"energy": -289.72755997,
"energy_per_atom": -8.047987776944446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.72755997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.148382,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.315000Z",
"spacegroup": 62
},
{
"id": "mp-780335",
"created_at": "2022-09-04T14:42:15.418705Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n6.173209 0.000000 0.000000\n2.036936 8.819520 0.000000\n1.076581 1.059396 9.218047\nLi Mn B O\n6 8 8 24\ndirect\n0.833646 0.282643 0.002511 Li\n0.166354 0.717357 0.997489 Li\n0.580563 0.779692 0.237671 Li\n0.675848 0.718015 0.508051 Li\n0.324152 0.281985 0.491949 Li\n0.419437 0.220308 0.762329 Li\n0.773482 0.949021 0.966160 Mn\n0.226518 0.050979 0.033840 Mn\n0.980844 0.536955 0.270238 Mn\n0.735000 0.054672 0.517632 Mn\n0.520484 0.442244 0.228057 Mn\n0.265000 0.945328 0.482368 Mn\n0.019156 0.463045 0.729762 Mn\n0.479516 0.557756 0.771943 Mn\n0.769798 0.615243 0.978556 B\n0.230202 0.384757 0.021444 B\n0.970256 0.872833 0.273427 B\n0.701492 0.389297 0.524070 B\n0.533385 0.113832 0.225935 B\n0.298508 0.610703 0.475930 B\n0.029744 0.127167 0.726573 B\n0.466615 0.886168 0.774065 B\n0.750940 0.497202 0.897736 O\n0.879357 0.725623 0.916832 O\n0.609489 0.235875 0.152934 O\n0.305764 0.395805 0.874735 O\n0.047197 0.885271 0.126507 O\n0.694236 0.604195 0.125265 O\n0.120643 0.274377 0.083168 O\n0.863879 0.757593 0.333954 O\n0.249060 0.502798 0.102264 O\n0.991813 0.981806 0.360653 O\n0.758591 0.406095 0.375419 O\n0.523482 0.991782 0.150762 O\n0.729851 0.504299 0.603023 O\n0.466197 0.105231 0.375909 O\n0.270149 0.495701 0.396977 O\n0.008187 0.018194 0.639347 O\n0.391125 0.730004 0.409595 O\n0.136121 0.242407 0.666046 O\n0.533803 0.894769 0.624091 O\n0.241409 0.593905 0.624581 O\n0.952803 0.114729 0.873493 O\n0.608875 0.269996 0.590405 O\n0.390511 0.764125 0.847066 O\n0.476518 0.008218 0.849238 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.148615415568057,
"density_atomic": 0.09165643968838615,
"volume": 501.8741744321615,
"volume_molar": 6.57034113530276,
"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -370.20757409,
"energy_per_atom": -8.047990741086956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.37557409,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0041654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.954000Z",
"spacegroup": 2
}
]
}