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=-volume_molar&page=10373",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=10371",
"results": [
{
"id": "mp-755846",
"created_at": "2022-09-04T14:40:40.588720Z",
"structure_string": "Fe6 O8 F4\n1.0\n4.694795 0.000000 0.000000\n0.214276 5.594284 0.000000\n0.155358 0.603679 7.665031\nFe O F\n6 8 4\ndirect\n0.491612 0.833805 0.667956 Fe\n0.512269 0.496603 0.987176 Fe\n0.533676 0.168737 0.344995 Fe\n0.009489 0.334549 0.669125 Fe\n0.949429 0.657171 0.325048 Fe\n0.003348 0.003468 0.003355 Fe\n0.818355 0.363877 0.442744 O\n0.803626 0.711561 0.095910 O\n0.696568 0.208680 0.105295 O\n0.698806 0.542288 0.758085 O\n0.687510 0.863644 0.444849 O\n0.306655 0.128550 0.570644 O\n0.302621 0.793789 0.891848 O\n0.188429 0.293030 0.895245 O\n0.799699 0.036982 0.768917 F\n0.304234 0.469601 0.235142 F\n0.196448 0.961213 0.239137 F\n0.197226 0.632453 0.554529 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.446416990148781,
"density_atomic": 0.08941233694427242,
"volume": 201.3145010539068,
"volume_molar": 6.735245902087751,
"formula_full": "Fe6 O8 F4",
"formula_reduced": "Fe3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -129.94974193000002,
"energy_per_atom": -7.219430107222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.06974193000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0016103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.201000Z",
"spacegroup": 1
},
{
"id": "mp-643427",
"created_at": "2022-09-04T14:48:07.647103Z",
"structure_string": "Mn4 H8 S4 O20\n1.0\n-6.106485 0.000001 3.228865\n6.322585 0.000026 4.804540\n0.000012 8.092427 0.000028\nMn H S O\n4 8 4 20\ndirect\n0.999875 0.499834 0.999889 Mn\n0.000280 0.000199 0.499975 Mn\n0.500142 0.500246 0.499857 Mn\n0.499855 0.999642 0.000291 Mn\n0.656923 0.787872 0.289434 H\n0.156845 0.787815 0.789304 H\n0.843125 0.712203 0.289440 H\n0.343131 0.712166 0.789270 H\n0.343132 0.212170 0.710738 H\n0.843038 0.212091 0.210630 H\n0.156921 0.287926 0.710768 H\n0.656912 0.287870 0.210564 H\n0.750076 0.749943 0.836237 S\n0.249862 0.750020 0.336232 S\n0.250049 0.249994 0.163824 S\n0.749895 0.249962 0.663815 S\n0.750052 0.750091 0.360829 O\n0.249960 0.749932 0.860663 O\n0.250057 0.250082 0.639354 O\n0.749962 0.249954 0.139186 O\n0.229433 0.894537 0.440532 O\n0.729532 0.894470 0.940507 O\n0.270410 0.605549 0.440513 O\n0.770581 0.605447 0.940540 O\n0.770150 0.105488 0.559440 O\n0.270333 0.105408 0.059402 O\n0.729618 0.394603 0.559414 O\n0.229864 0.394495 0.059451 O\n0.555802 0.664843 0.727741 O\n0.055815 0.664636 0.227582 O\n0.944230 0.835343 0.727687 O\n0.444133 0.835172 0.227766 O\n0.444391 0.335227 0.272343 O\n0.944388 0.335040 0.772152 O\n0.055670 0.164943 0.272260 O\n0.555558 0.164788 0.772370 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 2.7882595457752677,
"density_atomic": 0.08941265338924445,
"volume": 402.6275771425712,
"volume_molar": 6.735222065028673,
"formula_full": "Mn4 H8 S4 O20",
"formula_reduced": "MnH2SO5",
"formula_anonymous": "ABC2D5",
"energy": -244.27787578,
"energy_per_atom": -6.785496549444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.86587578,
"band_gap": 3.3472,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.227000Z",
"spacegroup": 15
},
{
"id": "mp-756560",
"created_at": "2022-09-04T14:44:30.736989Z",
"structure_string": "Li4 Ti6 O14\n1.0\n2.469341 5.144119 0.000000\n-2.469341 5.144119 0.000000\n0.000000 0.358209 10.565176\nLi Ti O\n4 6 14\ndirect\n0.472708 0.824967 0.316661 Li\n0.824967 0.472708 0.816661 Li\n0.175033 0.527292 0.183339 Li\n0.527292 0.175033 0.683339 Li\n0.000000 0.500000 0.500000 Ti\n0.881691 0.237745 0.103841 Ti\n0.762255 0.118309 0.396159 Ti\n0.237745 0.881691 0.603841 Ti\n0.118309 0.762255 0.896159 Ti\n0.500000 0.000000 0.000000 Ti\n0.884451 0.753097 0.337901 O\n0.753097 0.884451 0.837901 O\n0.077316 0.133933 0.427403 O\n0.671067 0.593863 0.017672 O\n0.133933 0.077316 0.927403 O\n0.626611 0.373389 0.250000 O\n0.593863 0.671067 0.517672 O\n0.406137 0.328933 0.482328 O\n0.373389 0.626611 0.750000 O\n0.866067 0.922684 0.072597 O\n0.328933 0.406137 0.982328 O\n0.922684 0.866067 0.572597 O\n0.246903 0.115549 0.162099 O\n0.115549 0.246903 0.662099 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.334301686486299,
"density_atomic": 0.08941542310236639,
"volume": 268.41007029093663,
"volume_molar": 6.735013436222977,
"formula_full": "Li4 Ti6 O14",
"formula_reduced": "Li2Ti3O7",
"formula_anonymous": "A2B3C7",
"energy": -200.89258434,
"energy_per_atom": -8.3705243475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.27458434,
"band_gap": 2.2641,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.36e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.587000Z",
"spacegroup": 15
},
{
"id": "mp-997107",
"created_at": "2022-09-04T14:47:35.591550Z",
"structure_string": "Cu2 O4 F2\n1.0\n-1.553752 2.472673 5.821930\n1.553752 -2.472673 5.821930\n1.553752 2.472673 -5.821930\nCu O F\n2 4 2\ndirect\n0.944812 0.351510 0.593302 Cu\n0.241791 0.648490 0.593302 Cu\n0.820148 0.555124 0.265025 O\n0.709901 0.444876 0.265025 O\n0.204445 0.942559 0.261886 O\n0.319328 0.057441 0.261886 O\n0.170841 0.246114 0.924727 F\n0.678614 0.753886 0.924727 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-O",
"density": 4.251802266204903,
"density_atomic": 0.0894158746195128,
"volume": 89.4695716397343,
"volume_molar": 6.734979426892299,
"formula_full": "Cu2 O4 F2",
"formula_reduced": "CuO2F",
"formula_anonymous": "ABC2",
"energy": -38.4138295,
"energy_per_atom": -4.8017286875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.8458295,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5645306,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.832000Z",
"spacegroup": 44
},
{
"id": "mp-23967",
"created_at": "2022-09-04T14:40:06.536952Z",
"structure_string": "Co4 H8 Se4 O20\n1.0\n3.960340 4.993002 -3.168857\n-6.397437 5.074306 0.000000\n0.048099 0.060641 7.698325\nCo H Se O\n4 8 4 20\ndirect\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.330923 0.700998 0.202268 H\n0.830923 0.200998 0.202268 H\n0.669077 0.200998 0.297732 H\n0.169077 0.700998 0.297732 H\n0.669077 0.299002 0.797732 H\n0.169077 0.799002 0.797732 H\n0.330923 0.799002 0.702268 H\n0.830923 0.299002 0.702268 H\n0.750000 0.835116 0.750000 Se\n0.250000 0.335116 0.750000 Se\n0.250000 0.164884 0.250000 Se\n0.750000 0.664884 0.250000 Se\n0.250000 0.871298 0.750000 O\n0.750000 0.371298 0.750000 O\n0.750000 0.128702 0.250000 O\n0.250000 0.628702 0.250000 O\n0.765334 0.952268 0.579213 O\n0.265334 0.452268 0.579213 O\n0.734666 0.952268 0.920787 O\n0.234666 0.452268 0.920787 O\n0.234666 0.047732 0.420787 O\n0.734666 0.547732 0.420787 O\n0.265334 0.047732 0.079213 O\n0.765334 0.547732 0.079213 O\n0.467407 0.218183 0.850068 O\n0.967407 0.718183 0.850068 O\n0.532593 0.718183 0.649932 O\n0.032593 0.218183 0.649932 O\n0.532593 0.781817 0.149932 O\n0.032593 0.281817 0.149932 O\n0.467407 0.281817 0.350068 O\n0.967407 0.781817 0.350068 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Co",
"H",
"Se",
"O"
],
"chemical_system": "Co-H-O-Se",
"density": 3.6279428174764408,
"density_atomic": 0.08941628416250838,
"volume": 402.6112283370253,
"volume_molar": 6.734948579450187,
"formula_full": "Co4 H8 Se4 O20",
"formula_reduced": "CoH2SeO5",
"formula_anonymous": "ABC2D5",
"energy": -214.15848946,
"energy_per_atom": -5.948846929444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.86648946,
"band_gap": 1.6716,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.973000Z",
"spacegroup": 15
},
{
"id": "mp-1227926",
"created_at": "2022-09-04T14:46:09.756149Z",
"structure_string": "Ca8 Y4 Mn12 O36\n1.0\n5.348811 0.000000 0.000000\n0.000000 7.622268 0.000000\n0.000000 0.000000 16.458527\nCa Y Mn O\n8 4 12 36\ndirect\n0.011519 0.750000 0.982052 Ca\n0.010614 0.750000 0.316788 Ca\n0.489386 0.750000 0.816788 Ca\n0.488481 0.750000 0.482052 Ca\n0.989386 0.250000 0.683212 Ca\n0.988481 0.250000 0.017948 Ca\n0.511519 0.250000 0.517948 Ca\n0.510614 0.250000 0.183212 Ca\n0.013636 0.750000 0.646800 Y\n0.486364 0.750000 0.146800 Y\n0.986364 0.250000 0.353200 Y\n0.513636 0.250000 0.853200 Y\n0.000000 0.500000 0.500000 Mn\n0.000559 0.501300 0.832552 Mn\n0.999441 0.498700 0.167448 Mn\n0.500559 0.001300 0.667448 Mn\n0.500000 0.000000 0.000000 Mn\n0.499441 0.998700 0.332552 Mn\n0.000559 0.998700 0.832552 Mn\n0.999441 0.001300 0.167448 Mn\n0.000000 0.000000 0.500000 Mn\n0.500559 0.498700 0.667448 Mn\n0.500000 0.500000 0.000000 Mn\n0.499441 0.501300 0.332552 Mn\n0.199651 0.547794 0.733509 O\n0.208195 0.550551 0.070809 O\n0.198721 0.534841 0.400289 O\n0.291805 0.949449 0.570809 O\n0.301279 0.965159 0.900289 O\n0.300349 0.952206 0.233509 O\n0.801279 0.034841 0.599711 O\n0.791805 0.050551 0.929191 O\n0.800349 0.047794 0.266491 O\n0.699651 0.452206 0.766491 O\n0.698721 0.465159 0.099711 O\n0.708195 0.449449 0.429191 O\n0.801279 0.465159 0.599711 O\n0.791805 0.449449 0.929191 O\n0.800349 0.452206 0.266491 O\n0.699651 0.047794 0.766491 O\n0.698721 0.034841 0.099711 O\n0.708195 0.050551 0.429191 O\n0.199651 0.952206 0.733509 O\n0.208195 0.949449 0.070809 O\n0.198721 0.965159 0.400289 O\n0.291805 0.550551 0.570809 O\n0.301279 0.534841 0.900289 O\n0.300349 0.547794 0.233509 O\n0.919280 0.750000 0.507972 O\n0.920399 0.750000 0.841149 O\n0.907150 0.750000 0.175291 O\n0.592850 0.750000 0.675291 O\n0.580720 0.750000 0.007972 O\n0.579601 0.750000 0.341149 O\n0.092850 0.250000 0.824709 O\n0.079601 0.250000 0.158851 O\n0.080720 0.250000 0.492028 O\n0.420399 0.250000 0.658851 O\n0.419280 0.250000 0.992028 O\n0.407150 0.250000 0.324709 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Y",
"density": 4.730281170631655,
"density_atomic": 0.08941673733830792,
"volume": 671.015313083838,
"volume_molar": 6.734914445843904,
"formula_full": "Ca8 Y4 Mn12 O36",
"formula_reduced": "Ca2YMn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -491.39859591,
"energy_per_atom": -8.1899765985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.65059591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0001074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.566000Z",
"spacegroup": 62
},
{
"id": "mp-1310867",
"created_at": "2022-09-04T14:41:55.113083Z",
"structure_string": "Cr6 O8\n1.0\n2.836657 -3.003314 -4.223526\n0.505330 6.154798 0.008325\n2.746595 -2.987587 4.152109\nCr O\n6 8\ndirect\n0.500127 0.500085 0.499885 Cr\n0.000001 0.499965 0.499973 Cr\n0.499946 0.000008 0.500020 Cr\n0.999999 0.000027 0.000063 Cr\n0.500027 0.499996 0.999955 Cr\n0.500037 0.000034 0.000051 Cr\n0.288752 0.050965 0.265793 O\n0.285996 0.551744 0.762813 O\n0.713858 0.448181 0.237168 O\n0.711269 0.949045 0.734330 O\n0.764803 0.049833 0.271576 O\n0.721947 0.450320 0.715009 O\n0.278144 0.549709 0.284921 O\n0.235094 0.950089 0.728443 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 4.6662457373939485,
"density_atomic": 0.08941733112319095,
"volume": 156.56919999895874,
"volume_molar": 6.734869721959439,
"formula_full": "Cr6 O8",
"formula_reduced": "Cr3O4",
"formula_anonymous": "A3B4",
"energy": -127.66832801,
"energy_per_atom": -9.119166286428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.17832801,
"band_gap": 1.4759999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.390000Z",
"spacegroup": 2
},
{
"id": "mp-776108",
"created_at": "2022-09-04T14:47:46.434281Z",
"structure_string": "Li8 Nb8 O24\n1.0\n5.302477 0.000000 0.000000\n0.000000 5.568910 0.000000\n0.000000 0.000000 15.149082\nLi Nb O\n8 8 24\ndirect\n0.749322 0.217346 0.750000 Li\n0.745356 0.250000 0.000000 Li\n0.745356 0.250000 0.500000 Li\n0.749322 0.282654 0.250000 Li\n0.250678 0.717346 0.750000 Li\n0.254644 0.750000 0.000000 Li\n0.254644 0.750000 0.500000 Li\n0.250678 0.782654 0.250000 Li\n0.242984 0.235066 0.625021 Nb\n0.242984 0.235066 0.874979 Nb\n0.242984 0.264934 0.374979 Nb\n0.242984 0.264934 0.125021 Nb\n0.757016 0.735066 0.625021 Nb\n0.757016 0.735066 0.874979 Nb\n0.757016 0.764934 0.374979 Nb\n0.757016 0.764934 0.125021 Nb\n0.565997 0.041001 0.155368 O\n0.565997 0.041001 0.344632 O\n0.935952 0.077948 0.594973 O\n0.935952 0.077948 0.905027 O\n0.135312 0.192011 0.250000 O\n0.370294 0.250000 0.000000 O\n0.370294 0.250000 0.500000 O\n0.135312 0.307989 0.750000 O\n0.935952 0.422052 0.094973 O\n0.935952 0.422052 0.405027 O\n0.565997 0.458999 0.655368 O\n0.565997 0.458999 0.844632 O\n0.434003 0.541001 0.155368 O\n0.434003 0.541001 0.344632 O\n0.064048 0.577948 0.594973 O\n0.064048 0.577948 0.905027 O\n0.864688 0.692011 0.250000 O\n0.629706 0.750000 0.000000 O\n0.629706 0.750000 0.500000 O\n0.864688 0.807989 0.750000 O\n0.064048 0.922052 0.405027 O\n0.064048 0.922052 0.094973 O\n0.434003 0.958999 0.655368 O\n0.434003 0.958999 0.844632 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 4.390481189383467,
"density_atomic": 0.08941794450580327,
"volume": 447.33750279177997,
"volume_molar": 6.73482352259748,
"formula_full": "Li8 Nb8 O24",
"formula_reduced": "LiNbO3",
"formula_anonymous": "ABC3",
"energy": -329.82523353,
"energy_per_atom": -8.24563083825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.33723353,
"band_gap": 2.7432,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.218000Z",
"spacegroup": 57
},
{
"id": "mp-1247651",
"created_at": "2022-09-04T14:45:09.548607Z",
"structure_string": "Ca4 Ti1 Mn3 O12\n1.0\n3.832835 0.000000 0.000000\n0.000000 7.639092 0.000000\n0.000000 0.000000 7.639092\nCa Ti Mn O\n4 1 3 12\ndirect\n0.500000 0.252217 0.252217 Ca\n0.500000 0.252217 0.747783 Ca\n0.500000 0.747783 0.252217 Ca\n0.500000 0.747783 0.747783 Ca\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.253823 O\n0.000000 0.000000 0.746177 O\n0.000000 0.500000 0.249930 O\n0.000000 0.500000 0.750070 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.253823 0.000000 O\n0.000000 0.249930 0.500000 O\n0.000000 0.746177 0.000000 O\n0.000000 0.750070 0.500000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.194528305205529,
"density_atomic": 0.08941829634920476,
"volume": 223.66787130336408,
"volume_molar": 6.734797022392117,
"formula_full": "Ca4 Ti1 Mn3 O12",
"formula_reduced": "Ca4TiMn3O12",
"formula_anonymous": "AB3C4D12",
"energy": -156.70307515,
"energy_per_atom": -7.8351537575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.45507515,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.2433969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.248000Z",
"spacegroup": 123
},
{
"id": "mp-1190085",
"created_at": "2022-09-04T14:44:10.972719Z",
"structure_string": "Zr2 B8 Ir6\n1.0\n3.821507 -6.619045 0.000000\n3.821507 6.619045 0.000000\n0.000000 0.000000 3.536954\nZr B Ir\n2 8 6\ndirect\n0.333333 0.666667 0.250000 Zr\n0.666667 0.333333 0.750000 Zr\n0.396375 0.948658 0.750000 B\n0.051342 0.447717 0.750000 B\n0.552283 0.603625 0.750000 B\n0.603625 0.051342 0.250000 B\n0.948658 0.552283 0.250000 B\n0.447717 0.396375 0.250000 B\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.072780 0.742807 0.750000 Ir\n0.257193 0.329973 0.750000 Ir\n0.670027 0.927220 0.750000 Ir\n0.927220 0.257193 0.250000 Ir\n0.742807 0.670027 0.250000 Ir\n0.329973 0.072780 0.250000 Ir\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"B",
"Ir"
],
"chemical_system": "B-Ir-Zr",
"density": 13.19872484581921,
"density_atomic": 0.08941915927039018,
"volume": 178.93257027409965,
"volume_molar": 6.734732029620124,
"formula_full": "Zr2 B8 Ir6",
"formula_reduced": "ZrB4Ir3",
"formula_anonymous": "AB3C4",
"energy": -132.00626913,
"energy_per_atom": -8.250391820625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.00626913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002819,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.403000Z",
"spacegroup": 176
},
{
"id": "mp-754923",
"created_at": "2022-09-04T14:41:36.766102Z",
"structure_string": "Li4 Al2 V2 O8\n1.0\n0.002746 -0.000176 4.975013\n6.478617 0.000365 0.001807\n0.000313 5.551314 -0.000197\nLi Al V O\n4 2 2 8\ndirect\n0.494469 0.001605 0.824302 Li\n0.994527 0.501672 0.175721 Li\n0.493737 0.254573 0.341096 Li\n0.993795 0.754566 0.658905 Li\n0.002128 0.252638 0.667809 Al\n0.502167 0.752815 0.332068 Al\n0.494730 0.507940 0.835254 V\n0.994379 0.008055 0.164775 V\n0.898850 0.026494 0.827346 O\n0.398915 0.526412 0.172428 O\n0.899993 0.244623 0.360716 O\n0.400061 0.744375 0.639517 O\n0.361426 0.261208 0.681508 O\n0.861283 0.761225 0.318470 O\n0.887869 0.480863 0.817682 O\n0.387673 0.980934 0.182404 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Al",
"V",
"O"
],
"chemical_system": "Al-Li-O-V",
"density": 2.891889211046371,
"density_atomic": 0.08942269041785009,
"volume": 178.92550453621965,
"volume_molar": 6.7344660866945825,
"formula_full": "Li4 Al2 V2 O8",
"formula_reduced": "Li2AlVO4",
"formula_anonymous": "ABC2D4",
"energy": -116.17840571,
"energy_per_atom": -7.261150356875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.28240571,
"band_gap": 2.1379,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0003807,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.922000Z",
"spacegroup": 7
},
{
"id": "mp-1217108",
"created_at": "2022-09-04T14:40:08.257665Z",
"structure_string": "Ti4 B2 N3\n1.0\n12.550117 -1.523387 0.000000\n12.550117 1.523387 0.000000\n12.365201 0.000000 2.632097\nTi B N\n4 2 3\ndirect\n0.305033 0.305033 0.305033 Ti\n0.901655 0.901655 0.901655 Ti\n0.503470 0.503470 0.503470 Ti\n0.099782 0.099782 0.099782 Ti\n0.800079 0.800079 0.800079 B\n0.394548 0.394548 0.394548 B\n0.993145 0.993145 0.993145 N\n0.599246 0.599246 0.599246 N\n0.203041 0.203041 0.203041 N\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ti",
"B",
"N"
],
"chemical_system": "B-N-Ti",
"density": 4.2090767492583865,
"density_atomic": 0.08942369351975148,
"volume": 100.6444673190794,
"volume_molar": 6.734390543452399,
"formula_full": "Ti4 B2 N3",
"formula_reduced": "Ti4B2N3",
"formula_anonymous": "A2B3C4",
"energy": -77.27359046999999,
"energy_per_atom": -8.585954496666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.19059047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3419027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.018000Z",
"spacegroup": 160
}
]
}