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=-spacegroup&page=10218",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10216",
"results": [
{
"id": "mp-1227973",
"created_at": "2022-09-04T14:41:57.938878Z",
"structure_string": "Ca18 Zn9 Sb18\n1.0\n4.603272 0.000000 0.000000\n0.000000 12.539274 0.000000\n0.000000 0.118203 22.002738\nCa Zn Sb\n18 9 18\ndirect\n0.000000 0.064022 0.588929 Ca\n0.000000 0.937135 0.409284 Ca\n0.000000 0.442180 0.092570 Ca\n0.000000 0.563057 0.909617 Ca\n0.000000 0.367102 0.635872 Ca\n0.000000 0.634561 0.362702 Ca\n0.000000 0.131638 0.141738 Ca\n0.000000 0.853621 0.861265 Ca\n0.000000 0.125318 0.754621 Ca\n0.000000 0.878568 0.237045 Ca\n0.000000 0.379779 0.263201 Ca\n0.000000 0.619255 0.735813 Ca\n0.500000 0.499605 0.499773 Ca\n0.500000 0.994756 0.004381 Ca\n0.500000 0.299410 0.897937 Ca\n0.500000 0.714784 0.103931 Ca\n0.500000 0.213841 0.397474 Ca\n0.500000 0.785821 0.600795 Ca\n0.500000 0.222288 0.544865 Zn\n0.500000 0.777450 0.453827 Zn\n0.500000 0.283472 0.045561 Zn\n0.500000 0.723117 0.954050 Zn\n0.500000 0.380641 0.737400 Zn\n0.500000 0.618751 0.262780 Zn\n0.500000 0.116862 0.238383 Zn\n0.500000 0.872233 0.759913 Zn\n0.000000 0.105050 0.896044 Zn\n0.000000 0.196981 0.001858 Sb\n0.000000 0.806043 0.004407 Sb\n0.000000 0.305931 0.494509 Sb\n0.000000 0.693701 0.506179 Sb\n0.000000 0.374282 0.807143 Sb\n0.000000 0.622371 0.194470 Sb\n0.000000 0.122509 0.304843 Sb\n0.000000 0.882056 0.696427 Sb\n0.500000 0.190867 0.667079 Sb\n0.500000 0.810462 0.332151 Sb\n0.500000 0.309404 0.165868 Sb\n0.500000 0.687726 0.832010 Sb\n0.500000 0.040574 0.851821 Sb\n0.500000 0.959838 0.147293 Sb\n0.500000 0.460193 0.352246 Sb\n0.500000 0.539399 0.648594 Sb\n0.500000 0.999416 0.500563 Sb\n0.500000 0.499426 0.999469 Sb\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"Sb"
],
"chemical_system": "Ca-Sb-Zn",
"density": 4.5784696315829185,
"density_atomic": 0.035432088870434524,
"volume": 1270.0351978838366,
"volume_molar": 16.996290515135374,
"formula_full": "Ca18 Zn9 Sb18",
"formula_reduced": "Ca2ZnSb2",
"formula_anonymous": "AB2C2",
"energy": -160.80312073,
"energy_per_atom": -3.5734026828888887,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.34712073,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.984000Z",
"spacegroup": 6
},
{
"id": "mp-677193",
"created_at": "2022-09-04T14:41:58.117096Z",
"structure_string": "Mg6 B2 H4 O10 F2\n1.0\n3.182100 0.000000 0.000000\n0.000000 9.006343 0.000000\n0.000000 4.448427 7.839174\nMg B H O F\n6 2 4 10 2\ndirect\n0.500000 0.978011 0.657321 Mg\n0.500000 0.660670 0.374032 Mg\n0.000000 0.632226 0.029834 Mg\n0.500000 0.371357 0.973847 Mg\n0.000000 0.351289 0.627500 Mg\n0.000000 0.032155 0.338827 Mg\n0.000000 0.673267 0.667086 B\n0.500000 0.336147 0.332523 B\n0.500000 0.857511 0.994815 H\n0.500000 0.181479 0.833714 H\n0.000000 0.141193 0.026877 H\n0.000000 0.014244 0.833436 H\n0.000000 0.849511 0.603474 O\n0.000000 0.610333 0.551665 O\n0.500000 0.806178 0.922118 O\n0.000000 0.560732 0.842542 O\n0.500000 0.303585 0.789368 O\n0.500000 0.449928 0.156227 O\n0.000000 0.204238 0.088302 O\n0.500000 0.401902 0.444512 O\n0.500000 0.159921 0.395872 O\n0.000000 0.093492 0.711138 O\n0.500000 0.908065 0.301843 F\n0.000000 0.702567 0.213129 F\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Mg",
"B",
"H",
"O",
"F"
],
"chemical_system": "B-F-H-Mg-O",
"density": 2.7308700535854156,
"density_atomic": 0.10682640935780564,
"volume": 224.66354662931818,
"volume_molar": 5.637314589344074,
"formula_full": "Mg6 B2 H4 O10 F2",
"formula_reduced": "Mg3BH2O5F",
"formula_anonymous": "ABC2D3E5",
"energy": -154.9846577,
"energy_per_atom": -6.457694070833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.1906577,
"band_gap": 4.010299999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.182000Z",
"spacegroup": 6
},
{
"id": "mp-1175136",
"created_at": "2022-09-04T14:41:58.203080Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.941014 0.000000 0.000000\n0.000000 8.198173 0.000000\n0.000000 3.952839 8.955008\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.178381 0.655598 Li\n0.000000 0.500196 0.993723 Li\n0.000000 0.822649 0.347241 Li\n0.500000 0.655868 0.178370 Li\n0.500000 0.989004 0.496500 Li\n0.500000 0.355954 0.820424 Li\n0.000000 0.661403 0.664585 Li\n0.000000 0.003698 0.998142 Mn\n0.500000 0.825008 0.828522 Mn\n0.000000 0.337731 0.344149 Co\n0.500000 0.511829 0.512580 Co\n0.500000 0.177536 0.172978 Co\n0.000000 0.771991 0.981611 O\n0.000000 0.092218 0.323810 O\n0.000000 0.415594 0.660120 O\n0.500000 0.254618 0.492585 O\n0.500000 0.601444 0.838566 O\n0.500000 0.931119 0.142047 O\n0.000000 0.570786 0.331972 O\n0.000000 0.907556 0.689873 O\n0.000000 0.228116 0.008088 O\n0.500000 0.064603 0.853249 O\n0.500000 0.402915 0.170448 O\n0.500000 0.739783 0.494820 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.05499242158581,
"density_atomic": 0.11115553492300612,
"volume": 215.91367462379657,
"volume_molar": 5.417760585805596,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.98032163,
"energy_per_atom": -6.540846734583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.48632163,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.466000Z",
"spacegroup": 6
},
{
"id": "mp-1238892",
"created_at": "2022-09-04T14:41:58.545891Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n3.458577 0.000000 0.000000\n0.000000 11.807312 0.000000\n0.000000 2.400198 13.971184\nTi Cr Ag S\n4 4 4 16\ndirect\n0.000000 0.065520 0.872638 Ti\n0.500000 0.388774 0.248334 Ti\n0.000000 0.612020 0.790760 Ti\n0.000000 0.885322 0.263419 Ti\n0.500000 0.972993 0.073646 Cr\n0.000000 0.427461 0.433314 Cr\n0.500000 0.527500 0.615439 Cr\n0.500000 0.152895 0.654330 Cr\n0.000000 0.665141 0.039049 Ag\n0.500000 0.353338 0.008649 Ag\n0.500000 0.086503 0.421125 Ag\n0.000000 0.871714 0.644422 Ag\n0.000000 0.447351 0.127422 S\n0.500000 0.573783 0.912331 S\n0.500000 0.892121 0.377002 S\n0.000000 0.072784 0.567364 S\n0.500000 0.153567 0.962728 S\n0.000000 0.889513 0.989967 S\n0.000000 0.592747 0.508067 S\n0.500000 0.353129 0.543636 S\n0.500000 0.791243 0.180976 S\n0.000000 0.218291 0.742935 S\n0.000000 0.271075 0.337973 S\n0.500000 0.707070 0.681681 S\n0.000000 0.055613 0.160978 S\n0.500000 0.987511 0.781545 S\n0.500000 0.532061 0.331693 S\n0.000000 0.452959 0.728580 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ti",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ti",
"density": 3.911608851596738,
"density_atomic": 0.04907681055242393,
"volume": 570.5342234921798,
"volume_molar": 12.270847865240018,
"formula_full": "Ti4 Cr4 Ag4 S16",
"formula_reduced": "TiCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -176.92313234,
"energy_per_atom": -6.3186832978571426,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.87513234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.889000Z",
"spacegroup": 6
},
{
"id": "mp-1235651",
"created_at": "2022-09-04T14:41:58.742235Z",
"structure_string": "Li1 Nd2 H6 O6\n1.0\n6.701780 0.147744 0.000000\n-3.172676 6.929233 0.000000\n0.000000 0.000000 3.585751\nLi Nd H O\n1 2 6 6\ndirect\n0.398622 0.030561 0.250000 Li\n0.300871 0.603604 0.250000 Nd\n0.709740 0.390039 0.750000 Nd\n0.922367 0.729047 0.250000 H\n0.810709 0.112689 0.250000 H\n0.255034 0.224513 0.250000 H\n0.080923 0.267914 0.750000 H\n0.166267 0.863939 0.750000 H\n0.691442 0.777683 0.750000 H\n0.924201 0.600183 0.250000 O\n0.703358 0.171033 0.250000 O\n0.409067 0.316827 0.250000 O\n0.088662 0.399950 0.750000 O\n0.308803 0.853182 0.750000 O\n0.573685 0.648837 0.750000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Nd",
"H",
"O"
],
"chemical_system": "H-Li-Nd-O",
"density": 3.9240558700558887,
"density_atomic": 0.08918134909733075,
"volume": 168.19660334616938,
"volume_molar": 6.752690804696794,
"formula_full": "Li1 Nd2 H6 O6",
"formula_reduced": "LiNd2(HO)6",
"formula_anonymous": "AB2C6D6",
"energy": -92.0872424,
"energy_per_atom": -6.139149493333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.9652424,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.685000Z",
"spacegroup": 6
},
{
"id": "mp-770381",
"created_at": "2022-09-04T14:41:59.229326Z",
"structure_string": "Li6 V6 B4 O20\n1.0\n3.117929 0.000000 0.000000\n0.000000 9.119177 0.000000\n0.000000 0.006191 12.279528\nLi V B O\n6 6 4 20\ndirect\n0.000000 0.010720 0.497465 Li\n0.000000 0.748884 0.116714 Li\n0.500000 0.477684 0.490844 Li\n0.000000 0.506730 0.007710 Li\n0.000000 0.279113 0.385038 Li\n0.000000 0.242524 0.888902 Li\n0.500000 0.996596 0.001877 V\n0.500000 0.005448 0.291547 V\n0.000000 0.737246 0.609578 V\n0.500000 0.493011 0.791901 V\n0.500000 0.500257 0.213539 V\n0.500000 0.009486 0.714133 V\n0.000000 0.778266 0.859054 B\n0.000000 0.718724 0.359499 B\n0.000000 0.286546 0.636372 B\n0.000000 0.217276 0.141505 B\n0.500000 0.923855 0.139373 O\n0.500000 0.883418 0.584648 O\n0.000000 0.874047 0.343629 O\n0.000000 0.855869 0.760999 O\n0.000000 0.854776 0.957412 O\n0.000000 0.656909 0.459969 O\n0.000000 0.637938 0.264197 O\n0.000000 0.627302 0.855628 O\n0.500000 0.605015 0.087741 O\n0.500000 0.610983 0.661751 O\n0.500000 0.402499 0.336515 O\n0.500000 0.393883 0.912649 O\n0.000000 0.367065 0.142839 O\n0.000000 0.369297 0.735605 O\n0.000000 0.345455 0.539051 O\n0.000000 0.139943 0.042217 O\n0.000000 0.135921 0.237539 O\n0.000000 0.130966 0.655273 O\n0.500000 0.099584 0.412020 O\n0.500000 0.076768 0.865266 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 3.379295288183927,
"density_atomic": 0.1031095663465174,
"volume": 349.14316174132495,
"volume_molar": 5.840525737215849,
"formula_full": "Li6 V6 B4 O20",
"formula_reduced": "Li3V3(BO5)2",
"formula_anonymous": "A2B3C3D10",
"energy": -283.40510316,
"energy_per_atom": -7.872363976666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.46510316,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.996901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.090000Z",
"spacegroup": 6
},
{
"id": "mp-1218581",
"created_at": "2022-09-04T14:42:00.279642Z",
"structure_string": "Sr1 Ca3 V4 O12\n1.0\n-5.389778 -0.000030 0.002998\n0.003106 0.000080 -5.418547\n-0.000046 -7.847159 0.000110\nSr Ca V O\n1 3 4 12\ndirect\n0.519355 0.503344 0.750015 Sr\n0.029205 0.001539 0.749974 Ca\n0.469822 0.498448 0.249978 Ca\n0.972288 0.996856 0.250018 Ca\n0.999044 0.499767 0.497003 V\n0.500200 0.998138 0.497459 V\n0.999093 0.499752 0.003018 V\n0.500149 0.998138 0.002509 V\n0.004532 0.435805 0.749998 O\n0.472185 0.043055 0.750017 O\n0.001220 0.564327 0.250009 O\n0.526449 0.935596 0.249992 O\n0.278086 0.706266 0.983986 O\n0.278074 0.706270 0.516118 O\n0.784116 0.802394 0.533919 O\n0.784104 0.802361 0.965996 O\n0.719062 0.299269 0.470369 O\n0.719012 0.299252 0.029493 O\n0.222001 0.204711 0.037430 O\n0.222005 0.204711 0.462700 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-Sr-V",
"density": 4.3736245855582006,
"density_atomic": 0.08726979578541144,
"volume": 229.17436462413866,
"volume_molar": 6.900601411750638,
"formula_full": "Sr1 Ca3 V4 O12",
"formula_reduced": "SrCa3V4O12",
"formula_anonymous": "AB3C4D12",
"energy": -161.90432755,
"energy_per_atom": -8.0952163775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.86032755,
"band_gap": 0.8810000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.908000Z",
"spacegroup": 6
},
{
"id": "mp-1218487",
"created_at": "2022-09-04T14:42:00.376410Z",
"structure_string": "Sr1 Ca3 Sn4 O12\n1.0\n8.050727 0.000000 0.000000\n0.000000 5.638286 0.000000\n0.000000 0.002655 5.768412\nSr Ca Sn O\n1 3 4 12\ndirect\n0.000000 0.489076 0.457754 Sr\n0.000000 0.013535 0.949657 Ca\n0.500000 0.510558 0.552216 Ca\n0.500000 0.990608 0.047449 Ca\n0.252153 0.499570 0.001257 Sn\n0.747272 0.000325 0.500124 Sn\n0.747847 0.499570 0.001257 Sn\n0.252728 0.000325 0.500124 Sn\n0.000000 0.602584 0.021975 O\n0.000000 0.918790 0.540039 O\n0.500000 0.397868 0.962709 O\n0.500000 0.104123 0.457727 O\n0.199301 0.195333 0.198800 O\n0.794377 0.294913 0.708476 O\n0.694640 0.798605 0.796836 O\n0.304678 0.697683 0.299746 O\n0.305360 0.798605 0.796836 O\n0.695322 0.697683 0.299746 O\n0.800699 0.195333 0.198800 O\n0.205623 0.294913 0.708476 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Sn",
"O"
],
"chemical_system": "Ca-O-Sn-Sr",
"density": 5.547064258983039,
"density_atomic": 0.07638208735722336,
"volume": 261.8414957222117,
"volume_molar": 7.884231720240482,
"formula_full": "Sr1 Ca3 Sn4 O12",
"formula_reduced": "SrCa3(SnO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -136.15816115,
"energy_per_atom": -6.807908057500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.91416115,
"band_gap": 2.1647,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.704000Z",
"spacegroup": 6
},
{
"id": "mp-774393",
"created_at": "2022-09-04T14:42:01.355847Z",
"structure_string": "Li6 Mn3 Fe3 B6 O18\n1.0\n3.164913 0.000000 0.000000\n0.000000 8.267318 0.000000\n0.000000 0.008029 14.277124\nLi Mn Fe B O\n6 3 3 6 18\ndirect\n0.500000 0.708015 0.010035 Li\n0.500000 0.660004 0.641550 Li\n0.500000 0.635016 0.349184 Li\n0.500000 0.207068 0.508125 Li\n0.500000 0.159029 0.142391 Li\n0.500000 0.134052 0.850030 Li\n0.000000 0.807759 0.819923 Mn\n0.000000 0.325833 0.685883 Mn\n0.000000 0.307723 0.320013 Mn\n0.000000 0.862457 0.495716 Fe\n0.000000 0.823927 0.183828 Fe\n0.000000 0.364456 0.996139 Fe\n0.500000 0.997179 0.333617 B\n0.000000 0.002461 0.000241 B\n0.500000 0.998811 0.665547 B\n0.500000 0.499469 0.834939 B\n0.000000 0.501295 0.499072 B\n0.500000 0.500677 0.165686 B\n0.500000 0.988163 0.568314 O\n0.500000 0.980535 0.236431 O\n0.500000 0.861410 0.391153 O\n0.500000 0.859180 0.719473 O\n0.000000 0.849710 0.042083 O\n0.500000 0.652506 0.875876 O\n0.500000 0.652161 0.208274 O\n0.000000 0.638946 0.555925 O\n0.000000 0.518673 0.402230 O\n0.500000 0.488848 0.068499 O\n0.500000 0.485632 0.737532 O\n0.500000 0.361945 0.890982 O\n0.500000 0.361357 0.219769 O\n0.000000 0.347740 0.539252 O\n0.500000 0.151008 0.373851 O\n0.500000 0.149068 0.709061 O\n0.000000 0.140857 0.056001 O\n0.000000 0.017026 0.903372 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2309254831267356,
"density_atomic": 0.09636855568658846,
"volume": 373.5658352822039,
"volume_molar": 6.24907234221224,
"formula_full": "Li6 Mn3 Fe3 B6 O18",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -280.78368634,
"energy_per_atom": -7.799546842777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.64568634,
"band_gap": 2.7044000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0316374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.671000Z",
"spacegroup": 6
},
{
"id": "mp-757477",
"created_at": "2022-09-04T14:42:01.432954Z",
"structure_string": "Li4 Mn1 V3 P4 O16\n1.0\n6.150411 0.000000 0.000000\n0.000000 4.779277 0.000000\n0.000000 0.002742 10.541778\nLi Mn V P O\n4 1 3 4 16\ndirect\n0.250755 0.000040 0.999695 Li\n0.749245 0.000040 0.999695 Li\n0.751073 0.500634 0.499067 Li\n0.248927 0.500634 0.499067 Li\n0.500000 0.022358 0.720205 Mn\n0.500000 0.482143 0.223761 V\n0.000000 0.517752 0.777214 V\n0.000000 0.983010 0.275394 V\n0.000000 0.085402 0.592891 P\n0.000000 0.414715 0.093288 P\n0.500000 0.585223 0.908702 P\n0.500000 0.913898 0.405778 P\n0.000000 0.205885 0.456204 O\n0.200591 0.220555 0.662880 O\n0.799409 0.220555 0.662880 O\n0.500000 0.236064 0.403315 O\n0.500000 0.262988 0.904533 O\n0.200916 0.279314 0.162959 O\n0.799084 0.279314 0.162959 O\n0.000000 0.293571 0.956547 O\n0.500000 0.707894 0.045280 O\n0.700891 0.718666 0.838933 O\n0.299109 0.718666 0.838933 O\n0.000000 0.736669 0.097091 O\n0.000000 0.763319 0.596990 O\n0.701309 0.779309 0.336585 O\n0.298691 0.779309 0.336585 O\n0.500000 0.792076 0.542567 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.2978799780399854,
"density_atomic": 0.09036033336415046,
"volume": 309.87048141091424,
"volume_molar": 6.664584487233889,
"formula_full": "Li4 Mn1 V3 P4 O16",
"formula_reduced": "Li4MnV3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -218.63702004,
"energy_per_atom": -7.808465001428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.87702004,
"band_gap": 0.7046000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0023379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.828000Z",
"spacegroup": 6
},
{
"id": "mp-1206089",
"created_at": "2022-09-04T14:42:01.432381Z",
"structure_string": "Tb2 Si3 Ir3\n1.0\n2.785336 -0.238807 0.916455\n-0.039644 3.313816 0.983882\n5.696751 8.721655 19.453722\nTb Si Ir\n2 3 3\ndirect\n0.538543 0.490242 0.752482 Tb\n0.452496 0.507087 0.248413 Tb\n0.356357 0.384365 0.404222 Si\n0.637820 0.616147 0.595658 Si\n0.484410 0.497366 0.000807 Si\n0.497663 0.609620 0.097914 Ir\n0.512656 0.395903 0.900693 Ir\n0.520055 0.499270 0.499813 Ir\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tb",
"Si",
"Ir"
],
"chemical_system": "Ir-Si-Tb",
"density": 11.905136555232893,
"density_atomic": 0.0586003024055666,
"volume": 136.51806682895307,
"volume_molar": 10.276637684088028,
"formula_full": "Tb2 Si3 Ir3",
"formula_reduced": "Tb2(SiIr)3",
"formula_anonymous": "A2B3C3",
"energy": -55.86777057,
"energy_per_atom": -6.98347132125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.86777057,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0107267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.930000Z",
"spacegroup": 6
},
{
"id": "mp-1228013",
"created_at": "2022-09-04T14:42:02.044139Z",
"structure_string": "Co8 Cu7 Mo12 O48\n1.0\n10.657204 0.000000 0.000000\n0.000000 5.139734 0.000000\n0.000000 0.121591 18.025132\nCo Cu Mo O\n8 7 12 48\ndirect\n0.825838 0.244978 0.027496 Co\n0.175121 0.750514 0.473126 Co\n0.322659 0.752864 0.971304 Co\n0.677599 0.250766 0.528534 Co\n0.677341 0.752864 0.971304 Co\n0.322401 0.250766 0.528534 Co\n0.174162 0.244978 0.027496 Co\n0.824879 0.750514 0.473126 Co\n0.000000 0.217341 0.182945 Cu\n0.000000 0.715797 0.317234 Cu\n0.500000 0.787786 0.817738 Cu\n0.500000 0.283737 0.681589 Cu\n0.000000 0.606783 0.751088 Cu\n0.500000 0.888277 0.252502 Cu\n0.500000 0.387754 0.247468 Cu\n0.778203 0.722716 0.155489 Mo\n0.221549 0.222866 0.344809 Mo\n0.277951 0.280844 0.842948 Mo\n0.720904 0.773885 0.656195 Mo\n0.722049 0.280844 0.842948 Mo\n0.279096 0.773885 0.656195 Mo\n0.221797 0.722716 0.155489 Mo\n0.778451 0.222866 0.344809 Mo\n0.000000 0.777509 0.945642 Mo\n0.000000 0.276408 0.555256 Mo\n0.500000 0.221969 0.054050 Mo\n0.500000 0.724169 0.445789 Mo\n0.137678 0.835655 0.702281 O\n0.860290 0.375913 0.797817 O\n0.636042 0.146579 0.296886 O\n0.364051 0.645578 0.203860 O\n0.363958 0.146579 0.296886 O\n0.635949 0.645578 0.203860 O\n0.862322 0.835655 0.702281 O\n0.139710 0.375913 0.797817 O\n0.365986 0.070042 0.626159 O\n0.631994 0.567302 0.874726 O\n0.866382 0.930421 0.374498 O\n0.133747 0.433816 0.125570 O\n0.133618 0.930421 0.374498 O\n0.866253 0.433816 0.125570 O\n0.634014 0.070042 0.626159 O\n0.368006 0.567302 0.874726 O\n0.000000 0.559176 0.491348 O\n0.000000 0.066551 0.007109 O\n0.500000 0.437876 0.507692 O\n0.500000 0.936273 0.992307 O\n0.000000 0.371180 0.647059 O\n0.000000 0.853639 0.851834 O\n0.500000 0.642054 0.350921 O\n0.500000 0.139865 0.149327 O\n0.258796 0.418652 0.427672 O\n0.739547 0.919764 0.072288 O\n0.757916 0.581908 0.572013 O\n0.239302 0.083619 0.926849 O\n0.242084 0.581908 0.572013 O\n0.760698 0.083619 0.926849 O\n0.741204 0.418652 0.427672 O\n0.260453 0.919764 0.072288 O\n0.373376 0.559992 0.711922 O\n0.629883 0.062113 0.787738 O\n0.872754 0.434252 0.288671 O\n0.127564 0.933386 0.210847 O\n0.127246 0.434252 0.288671 O\n0.872436 0.933386 0.210847 O\n0.626624 0.559992 0.711922 O\n0.370117 0.062113 0.787738 O\n0.138277 0.076089 0.536377 O\n0.861903 0.578359 0.965474 O\n0.637432 0.924205 0.464122 O\n0.362726 0.422116 0.035840 O\n0.362568 0.924205 0.464122 O\n0.637274 0.422116 0.035840 O\n0.861723 0.076089 0.536377 O\n0.138097 0.578359 0.965474 O\n",
"nsites": 75,
"nelements": 4,
"elements": [
"Co",
"Cu",
"Mo",
"O"
],
"chemical_system": "Co-Cu-Mo-O",
"density": 4.768944953153804,
"density_atomic": 0.07596243666188303,
"volume": 987.3300975564155,
"volume_molar": 7.9277877654256885,
"formula_full": "Co8 Cu7 Mo12 O48",
"formula_reduced": "Co8Cu7(MoO4)12",
"formula_anonymous": "A7B8C12D48",
"energy": -574.92589608,
"energy_per_atom": -7.6656786144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -490.42189608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.979419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.940000Z",
"spacegroup": 6
}
]
}