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_theoretical&page=150",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=148",
"results": [
{
"id": "mp-1236687",
"created_at": "2022-09-04T14:46:01.244179Z",
"structure_string": "K2 Li1 S2 O4 F2\n1.0\n5.107894 -0.593723 -1.515925\n-0.620817 5.712578 0.531163\n0.012784 0.633595 7.489471\nK Li S O F\n2 1 2 4 2\ndirect\n0.646783 0.742172 0.389121 K\n0.186852 0.380609 0.668107 K\n0.662337 0.080914 0.810957 Li\n0.053963 0.265259 0.174154 S\n0.115000 0.799109 0.900141 S\n0.916069 0.928406 0.751870 O\n0.067263 0.447190 0.294855 O\n0.775537 0.151951 0.086679 O\n0.358993 0.809770 0.831077 O\n0.138709 0.022557 0.352251 F\n0.661828 0.361646 0.648195 F\n",
"nsites": 11,
"nelements": 5,
"elements": [
"K",
"Li",
"S",
"O",
"F"
],
"chemical_system": "F-K-Li-O-S",
"density": 1.9427709069738601,
"density_atomic": 0.05121985628345223,
"volume": 214.76046201937132,
"volume_molar": 11.75743392693898,
"formula_full": "K2 Li1 S2 O4 F2",
"formula_reduced": "K2LiS2(O2F)2",
"formula_anonymous": "AB2C2D2E4",
"energy": -59.33755874,
"energy_per_atom": -5.3943235218181815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.66555874,
"band_gap": 1.0016999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0008322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.943000Z",
"spacegroup": 1
},
{
"id": "mp-1184681",
"created_at": "2022-09-04T14:46:01.254034Z",
"structure_string": "Hf6 Sc2\n1.0\n3.215860 -5.570034 0.000000\n3.215860 5.570034 0.000000\n0.000000 0.000000 5.074278\nHf Sc\n6 2\ndirect\n0.166960 0.333920 0.250000 Hf\n0.666080 0.833040 0.250000 Hf\n0.166960 0.833040 0.250000 Hf\n0.833040 0.666080 0.750000 Hf\n0.333920 0.166960 0.750000 Hf\n0.833040 0.166960 0.750000 Hf\n0.333333 0.666667 0.750000 Sc\n0.666667 0.333333 0.250000 Sc\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hf",
"Sc"
],
"chemical_system": "Hf-Sc",
"density": 10.603925139724966,
"density_atomic": 0.04400791108856937,
"volume": 181.78549724615132,
"volume_molar": 13.684223156786448,
"formula_full": "Hf6 Sc2",
"formula_reduced": "Hf3Sc",
"formula_anonymous": "AB3",
"energy": -72.44263989,
"energy_per_atom": -9.05532998625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.44263989,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.924000Z",
"spacegroup": 194
},
{
"id": "mp-1211757",
"created_at": "2022-09-04T14:46:01.191931Z",
"structure_string": "K16 Mn4 O16\n1.0\n-4.211983 5.700662 0.804530\n0.084973 -0.036712 9.530090\n8.645702 5.470266 3.219676\nK Mn O\n16 4 16\ndirect\n0.630393 0.376438 0.407173 K\n0.130407 0.376467 0.907155 K\n0.369607 0.623535 0.592843 K\n0.869605 0.623560 0.092826 K\n0.913347 0.157623 0.673481 K\n0.413350 0.157646 0.173498 K\n0.086607 0.842367 0.326477 K\n0.586652 0.842362 0.826527 K\n0.259014 0.029851 0.511744 K\n0.759004 0.029860 0.011741 K\n0.740999 0.970135 0.488263 K\n0.240993 0.970152 0.988251 K\n0.119931 0.435604 0.395033 K\n0.619995 0.435563 0.895015 K\n0.880003 0.564431 0.604987 K\n0.380067 0.564397 0.104969 K\n0.444414 0.248868 0.711736 Mn\n0.055596 0.751133 0.788263 Mn\n0.944398 0.248825 0.211739 Mn\n0.555598 0.751177 0.288265 Mn\n0.129339 0.370381 0.168473 O\n0.629383 0.370445 0.668420 O\n0.870622 0.629562 0.831580 O\n0.370650 0.629622 0.331529 O\n0.796798 0.658260 0.336598 O\n0.296858 0.658208 0.836599 O\n0.203150 0.341785 0.663399 O\n0.703206 0.341738 0.163411 O\n0.937247 0.192760 0.390781 O\n0.437248 0.192818 0.890818 O\n0.062757 0.807184 0.609186 O\n0.562755 0.807241 0.109216 O\n0.034544 0.111459 0.133615 O\n0.534573 0.111456 0.633595 O\n0.965439 0.888543 0.866409 O\n0.465451 0.888547 0.366387 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 2.6548289443411064,
"density_atomic": 0.05226106346344654,
"volume": 688.8493577092978,
"volume_molar": 11.523188318224951,
"formula_full": "K16 Mn4 O16",
"formula_reduced": "K4MnO4",
"formula_anonymous": "AB4C4",
"energy": -195.03218477,
"energy_per_atom": -5.417560688055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.36818477,
"band_gap": 1.4906,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.098000Z",
"spacegroup": 2
},
{
"id": "mp-1208403",
"created_at": "2022-09-04T14:46:01.202905Z",
"structure_string": "Ti6 Fe6 Ge6\n1.0\n0.000000 0.000000 6.406376\n7.098061 0.000000 0.000000\n-3.549030 5.493160 -3.203188\nTi Fe Ge\n6 6 6\ndirect\n0.241294 0.476424 0.452848 Ti\n0.788445 0.523576 0.547152 Ti\n0.662661 0.748805 0.997611 Ti\n0.665050 0.251195 0.002389 Ti\n0.853531 0.053517 0.607035 Ti\n0.246496 0.946483 0.392965 Ti\n0.001164 0.000000 0.000000 Fe\n0.001164 0.500000 0.000000 Fe\n0.495379 0.660885 0.246397 Fe\n0.248982 0.339115 0.753603 Fe\n0.248982 0.914488 0.753603 Fe\n0.495379 0.085512 0.246397 Fe\n0.286247 0.281994 0.063988 Ge\n0.222259 0.718006 0.936012 Ge\n0.578530 0.838748 0.665376 Ge\n0.913154 0.161252 0.334624 Ge\n0.913154 0.673372 0.334624 Ge\n0.578530 0.326628 0.665376 Ge\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Ti",
"density": 7.034064339814929,
"density_atomic": 0.07206063824152954,
"volume": 249.78962772531136,
"volume_molar": 8.357046103054575,
"formula_full": "Ti6 Fe6 Ge6",
"formula_reduced": "TiFeGe",
"formula_anonymous": "ABC",
"energy": -135.67526658,
"energy_per_atom": -7.53751481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.67526658,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2717799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.564000Z",
"spacegroup": 46
},
{
"id": "mp-1196876",
"created_at": "2022-09-04T14:46:01.205548Z",
"structure_string": "Ca4 U8 V8 O68\n1.0\n8.504703 0.000000 0.000000\n0.000000 10.449657 0.000000\n0.000000 0.000000 15.261453\nCa U V O\n4 8 8 68\ndirect\n0.000000 0.330023 0.750000 Ca\n0.500000 0.169977 0.250000 Ca\n0.000000 0.669977 0.250000 Ca\n0.500000 0.830023 0.750000 Ca\n0.473954 0.684181 0.003217 U\n0.026046 0.815819 0.503217 U\n0.973954 0.815819 0.996783 U\n0.526046 0.684181 0.496783 U\n0.526046 0.315819 0.996783 U\n0.973954 0.184181 0.496783 U\n0.026046 0.184181 0.003217 U\n0.473954 0.315819 0.503217 U\n0.353330 0.972821 0.448364 V\n0.146670 0.527179 0.948364 V\n0.853330 0.527179 0.551636 V\n0.646670 0.972821 0.051636 V\n0.646670 0.027179 0.551636 V\n0.853330 0.472821 0.051636 V\n0.146670 0.472821 0.448364 V\n0.353330 0.027179 0.948364 V\n0.384815 0.023305 0.345938 O\n0.115185 0.476695 0.845938 O\n0.884815 0.476695 0.654062 O\n0.615185 0.023305 0.154062 O\n0.615185 0.976695 0.654062 O\n0.884815 0.523305 0.154062 O\n0.115185 0.523305 0.345938 O\n0.384815 0.976695 0.845938 O\n0.259855 0.799166 0.250359 O\n0.240145 0.700834 0.750359 O\n0.759855 0.700834 0.749641 O\n0.740145 0.799166 0.249641 O\n0.740145 0.200834 0.749641 O\n0.759855 0.299166 0.249641 O\n0.240145 0.299166 0.250359 O\n0.259855 0.200834 0.750359 O\n0.222955 0.396754 0.205916 O\n0.277045 0.103246 0.705916 O\n0.722955 0.103246 0.794084 O\n0.777045 0.396754 0.294084 O\n0.777045 0.603246 0.794084 O\n0.722955 0.896754 0.294084 O\n0.277045 0.896754 0.205916 O\n0.222955 0.603246 0.705916 O\n0.000000 0.965900 0.750000 O\n0.500000 0.534100 0.250000 O\n0.000000 0.034100 0.250000 O\n0.500000 0.465900 0.750000 O\n0.425477 0.661410 0.118118 O\n0.074523 0.838590 0.618118 O\n0.925477 0.838590 0.881882 O\n0.574523 0.661410 0.381882 O\n0.574523 0.338590 0.881882 O\n0.925477 0.161410 0.381882 O\n0.074523 0.161410 0.118118 O\n0.425477 0.338590 0.618118 O\n0.517552 0.711321 0.885101 O\n0.982448 0.788679 0.385101 O\n0.017552 0.788679 0.114899 O\n0.482448 0.711321 0.614899 O\n0.482448 0.288679 0.114899 O\n0.017552 0.211321 0.614899 O\n0.982448 0.211321 0.885101 O\n0.517552 0.288679 0.385101 O\n0.435092 0.902093 0.022975 O\n0.064908 0.597907 0.522975 O\n0.935092 0.597907 0.977025 O\n0.564908 0.902093 0.477025 O\n0.564908 0.097907 0.977025 O\n0.935092 0.402093 0.477025 O\n0.064908 0.402093 0.022975 O\n0.435092 0.097907 0.522975 O\n0.347667 0.484368 0.976360 O\n0.152333 0.015632 0.476360 O\n0.847667 0.015632 0.023640 O\n0.652333 0.484368 0.523640 O\n0.652333 0.515632 0.023640 O\n0.847667 0.984368 0.523640 O\n0.152333 0.984368 0.976360 O\n0.347667 0.515632 0.476360 O\n0.203735 0.696870 0.962312 O\n0.296265 0.803130 0.462312 O\n0.703735 0.803130 0.037688 O\n0.796265 0.696870 0.537688 O\n0.796265 0.303130 0.037688 O\n0.703735 0.196870 0.537688 O\n0.296265 0.196870 0.962312 O\n0.203735 0.303130 0.462312 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ca",
"U",
"V",
"O"
],
"chemical_system": "Ca-O-U-V",
"density": 4.35859213620677,
"density_atomic": 0.06488220508608271,
"volume": 1356.3040880507324,
"volume_molar": 9.281652422278345,
"formula_full": "Ca4 U8 V8 O68",
"formula_reduced": "CaU2V2O17",
"formula_anonymous": "AB2C2D17",
"energy": -682.41700528,
"energy_per_atom": -7.754738696363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -657.86900528,
"band_gap": 0.961,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.706000Z",
"spacegroup": 60
},
{
"id": "mp-1026538",
"created_at": "2022-09-04T14:46:01.209519Z",
"structure_string": "Mg14 Cr1 W1\n1.0\n6.277741 0.079963 0.000000\n-3.069620 5.316738 0.000000\n0.000000 0.000000 9.999545\nMg Cr W\n14 1 1\ndirect\n0.168455 0.334227 0.625000 Mg\n0.166415 0.833207 0.625000 Mg\n0.664907 0.332868 0.125000 Mg\n0.664153 0.332652 0.625000 Mg\n0.664907 0.832038 0.125000 Mg\n0.664153 0.831501 0.625000 Mg\n0.327912 0.160159 0.361901 Mg\n0.327912 0.160159 0.888099 Mg\n0.327912 0.667754 0.361901 Mg\n0.327912 0.667754 0.888099 Mg\n0.842737 0.171369 0.371609 Mg\n0.842737 0.171369 0.878391 Mg\n0.845360 0.672680 0.367784 Mg\n0.845360 0.672680 0.882216 Mg\n0.163977 0.331988 0.125000 Cr\n0.155192 0.827596 0.125000 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"W"
],
"chemical_system": "Cr-Mg-W",
"density": 2.8453818228304035,
"density_atomic": 0.04758926137793482,
"volume": 336.21030326431037,
"volume_molar": 12.654411070124779,
"formula_full": "Mg14 Cr1 W1",
"formula_reduced": "Mg14CrW",
"formula_anonymous": "ABC14",
"energy": -41.74495679,
"energy_per_atom": -2.609059799375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.74495679,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8805779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.490000Z",
"spacegroup": 38
},
{
"id": "mp-1175895",
"created_at": "2022-09-04T14:46:01.221874Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.073512 0.000000 0.000000\n-1.624516 -5.703056 0.000000\n-1.830931 0.474293 -9.993275\nLi Mn Co O\n9 2 5 16\ndirect\n0.494764 0.368005 0.127559 Li\n0.990837 0.248582 0.245025 Li\n0.007448 0.506934 0.002417 Li\n0.504498 0.123751 0.364833 Li\n0.002454 0.998165 0.499123 Li\n0.499718 0.871688 0.627908 Li\n0.998430 0.748409 0.751933 Li\n0.498761 0.630778 0.881245 Li\n0.499989 0.873666 0.123885 Li\n0.999171 0.995389 0.001155 Mn\n0.002291 0.501060 0.499700 Mn\n0.995678 0.761818 0.247172 Co\n0.496843 0.631200 0.366410 Co\n0.502207 0.374758 0.625729 Co\n0.999988 0.247751 0.750884 Co\n0.497772 0.117387 0.882885 Co\n0.226524 0.054891 0.176585 O\n0.761364 0.920922 0.312141 O\n0.753070 0.178256 0.046573 O\n0.242595 0.789135 0.442496 O\n0.755811 0.667636 0.553037 O\n0.234625 0.550145 0.678624 O\n0.740857 0.420805 0.799146 O\n0.232121 0.290104 0.938065 O\n0.775487 0.709843 0.059716 O\n0.253572 0.572234 0.203535 O\n0.234741 0.830266 0.938430 O\n0.767573 0.448089 0.323181 O\n0.250988 0.328883 0.452017 O\n0.766009 0.211250 0.561090 O\n0.254545 0.080621 0.698019 O\n0.759269 0.947576 0.819483 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.152064659147195,
"density_atomic": 0.11066895564045602,
"volume": 289.15064585919083,
"volume_molar": 5.441580906902995,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.58743962,
"energy_per_atom": -6.518357488125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.06943962,
"band_gap": 0.1688,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9994724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.332000Z",
"spacegroup": 1
},
{
"id": "mp-761045",
"created_at": "2022-09-04T14:46:01.227766Z",
"structure_string": "Mn12 O2 F22\n1.0\n4.932533 0.000000 0.000000\n0.000000 5.906700 0.000000\n0.000000 0.111105 16.236422\nMn O F\n12 2 22\ndirect\n0.498870 0.918023 0.415901 Mn\n0.491115 0.586574 0.244383 Mn\n0.504149 0.925857 0.071586 Mn\n0.495811 0.921016 0.752862 Mn\n0.499300 0.579676 0.585356 Mn\n0.492624 0.603310 0.919824 Mn\n0.998870 0.081977 0.584099 Mn\n0.004149 0.074143 0.928414 Mn\n0.995811 0.078984 0.247138 Mn\n0.992624 0.396690 0.080176 Mn\n0.999300 0.420324 0.414644 Mn\n0.991115 0.413426 0.755617 Mn\n0.290469 0.877538 0.972277 O\n0.790469 0.122462 0.027723 O\n0.264595 0.853289 0.305478 F\n0.271473 0.856910 0.642260 F\n0.267238 0.649175 0.131902 F\n0.269033 0.644430 0.474297 F\n0.277569 0.635769 0.806966 F\n0.244480 0.145657 0.140749 F\n0.231889 0.354930 0.305118 F\n0.230653 0.145903 0.473887 F\n0.227823 0.352872 0.644781 F\n0.209797 0.129713 0.816972 F\n0.233111 0.369601 0.973684 F\n0.777569 0.364231 0.193034 F\n0.771473 0.143090 0.357740 F\n0.769033 0.355570 0.525703 F\n0.767238 0.350825 0.868098 F\n0.764595 0.146711 0.694522 F\n0.709797 0.870287 0.183028 F\n0.730653 0.854097 0.526113 F\n0.727823 0.647128 0.355219 F\n0.733111 0.630399 0.026316 F\n0.744480 0.854343 0.859251 F\n0.731889 0.645070 0.694882 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.893692294981338,
"density_atomic": 0.07610220794133297,
"volume": 473.04803597488683,
"volume_molar": 7.913227385784202,
"formula_full": "Mn12 O2 F22",
"formula_reduced": "Mn6OF11",
"formula_anonymous": "AB6C11",
"energy": -264.16067491,
"energy_per_atom": -7.337796525277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.60667491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0001339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.424000Z",
"spacegroup": 4
},
{
"id": "mp-771042",
"created_at": "2022-09-04T14:46:01.230188Z",
"structure_string": "Li6 Nb3 Fe3 O16\n1.0\n3.072693 5.258273 0.000000\n-3.072693 5.258273 0.000000\n0.000000 0.165667 10.093598\nLi Nb Fe O\n6 3 3 16\ndirect\n0.658798 0.658798 0.501005 Li\n0.671203 0.671203 0.110453 Li\n0.005134 0.005134 0.995034 Li\n0.008888 0.008888 0.499248 Li\n0.336488 0.336488 0.993650 Li\n0.332513 0.332513 0.623985 Li\n0.821607 0.821607 0.780945 Nb\n0.166438 0.660889 0.286170 Nb\n0.660889 0.166438 0.286170 Nb\n0.325702 0.831823 0.782857 Fe\n0.831823 0.325702 0.782857 Fe\n0.164935 0.164935 0.279952 Fe\n0.303289 0.845162 0.387571 O\n0.518984 0.518984 0.689499 O\n0.683452 0.683452 0.909143 O\n0.991250 0.991250 0.677886 O\n0.993992 0.993992 0.177054 O\n0.845162 0.303289 0.387571 O\n0.506658 0.968033 0.678781 O\n0.968033 0.506658 0.678781 O\n0.149776 0.149776 0.876381 O\n0.844519 0.844519 0.395447 O\n0.032283 0.489398 0.177289 O\n0.489398 0.032283 0.177289 O\n0.339718 0.339718 0.400455 O\n0.162104 0.697870 0.888958 O\n0.488738 0.488738 0.178606 O\n0.697870 0.162104 0.888958 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 3.787213881905459,
"density_atomic": 0.08584593408089122,
"volume": 326.1657095328016,
"volume_molar": 7.015056478185019,
"formula_full": "Li6 Nb3 Fe3 O16",
"formula_reduced": "Li6Nb3Fe3O16",
"formula_anonymous": "A3B3C6D16",
"energy": -210.22996266,
"energy_per_atom": -7.508212952142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.46996266,
"band_gap": 0.0134999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.0007418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.403000Z",
"spacegroup": 8
},
{
"id": "mp-1045965",
"created_at": "2022-09-04T14:46:01.237110Z",
"structure_string": "Mg4 Sn4 O8\n1.0\n3.332268 0.000000 0.000000\n0.336461 8.430138 0.000000\n0.682109 3.036018 9.226999\nMg Sn O\n4 4 8\ndirect\n0.768569 0.336068 0.516550 Mg\n0.231431 0.663932 0.483450 Mg\n0.237277 0.125902 0.284539 Mg\n0.762723 0.874098 0.715461 Mg\n0.488367 0.547546 0.796286 Sn\n0.222674 0.174944 0.815759 Sn\n0.777326 0.825056 0.184241 Sn\n0.511633 0.452454 0.203714 Sn\n0.748711 0.586676 0.359636 O\n0.244264 0.775358 0.814743 O\n0.755736 0.224642 0.185257 O\n0.251289 0.413324 0.640364 O\n0.715219 0.717866 0.594739 O\n0.756375 0.115877 0.693495 O\n0.284781 0.282134 0.405261 O\n0.243625 0.884123 0.306505 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn",
"density": 4.48483328078527,
"density_atomic": 0.061728383273444695,
"volume": 259.20004949948424,
"volume_molar": 9.755869894280384,
"formula_full": "Mg4 Sn4 O8",
"formula_reduced": "MgSnO2",
"formula_anonymous": "ABC2",
"energy": -96.2619945,
"energy_per_atom": -6.01637465625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.7659945,
"band_gap": 1.0879999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.414000Z",
"spacegroup": 2
},
{
"id": "mp-1334271",
"created_at": "2022-09-04T14:46:01.289783Z",
"structure_string": "Ba12 Y20 Co12 O60\n1.0\n12.019642 0.000000 0.000000\n0.000000 7.150053 0.000000\n0.000000 7.145720 17.181180\nBa Y Co O\n12 20 12 60\ndirect\n0.892759 0.125923 0.916665 Ba\n0.892227 0.505632 0.580911 Ba\n0.896742 0.827378 0.252839 Ba\n0.103258 0.172622 0.747161 Ba\n0.107773 0.494368 0.419089 Ba\n0.107241 0.874077 0.083335 Ba\n0.603258 0.827378 0.752839 Ba\n0.607241 0.125923 0.416665 Ba\n0.607773 0.505632 0.080911 Ba\n0.392227 0.494368 0.919089 Ba\n0.392759 0.874077 0.583335 Ba\n0.396742 0.172622 0.247161 Ba\n0.294766 0.960920 0.916209 Y\n0.293922 0.632229 0.249659 Y\n0.706078 0.367771 0.750341 Y\n0.705234 0.039080 0.083791 Y\n0.206078 0.632229 0.749659 Y\n0.205234 0.960920 0.416209 Y\n0.794766 0.039080 0.583791 Y\n0.793922 0.367771 0.250341 Y\n0.064454 0.688222 0.921299 Y\n0.086703 0.018479 0.582213 Y\n0.076329 0.356701 0.245642 Y\n0.923671 0.643299 0.754358 Y\n0.913297 0.981521 0.417787 Y\n0.935546 0.311778 0.078701 Y\n0.423671 0.356701 0.745642 Y\n0.435546 0.688222 0.421299 Y\n0.413297 0.018479 0.082213 Y\n0.586703 0.981521 0.917787 Y\n0.564454 0.311778 0.578701 Y\n0.576329 0.643299 0.254358 Y\n0.667014 0.428473 0.917571 Co\n0.652839 0.717854 0.582655 Co\n0.653928 0.049542 0.250963 Co\n0.346072 0.950458 0.749037 Co\n0.347161 0.282146 0.417345 Co\n0.332986 0.571527 0.082429 Co\n0.846072 0.049542 0.750963 Co\n0.832986 0.428473 0.417571 Co\n0.847161 0.717854 0.082655 Co\n0.152839 0.282146 0.917345 Co\n0.167014 0.571527 0.582429 Co\n0.153928 0.950458 0.249037 Co\n0.443190 0.139314 0.677911 O\n0.431884 0.490478 0.340161 O\n0.436472 0.826995 0.002844 O\n0.564081 0.327885 0.836583 O\n0.557613 0.672818 0.511697 O\n0.566278 0.001280 0.173016 O\n0.057613 0.327182 0.988303 O\n0.064081 0.672115 0.663417 O\n0.066278 0.998720 0.326984 O\n0.943190 0.860686 0.822089 O\n0.936472 0.173005 0.497156 O\n0.931884 0.509522 0.159839 O\n0.563528 0.173005 0.997156 O\n0.568116 0.509522 0.659839 O\n0.556810 0.860686 0.322089 O\n0.433722 0.998720 0.826984 O\n0.442387 0.327182 0.488303 O\n0.435919 0.672115 0.163417 O\n0.933722 0.001280 0.673016 O\n0.935919 0.327885 0.336583 O\n0.942387 0.672818 0.011697 O\n0.068116 0.490478 0.840161 O\n0.063528 0.826995 0.502844 O\n0.056810 0.139314 0.177911 O\n0.232756 0.816101 0.829241 O\n0.228671 0.142649 0.491919 O\n0.225950 0.497863 0.166754 O\n0.774883 0.336398 0.002006 O\n0.768320 0.693058 0.664375 O\n0.771473 0.038563 0.326106 O\n0.268320 0.306942 0.835625 O\n0.274883 0.663602 0.497994 O\n0.271473 0.961437 0.173894 O\n0.732756 0.183899 0.670759 O\n0.725950 0.502137 0.333246 O\n0.728671 0.857351 0.008081 O\n0.774050 0.502137 0.833246 O\n0.771329 0.857351 0.508081 O\n0.767244 0.183899 0.170759 O\n0.228527 0.961437 0.673894 O\n0.231680 0.306942 0.335625 O\n0.225117 0.663602 0.997994 O\n0.728527 0.038563 0.826106 O\n0.725117 0.336398 0.502006 O\n0.731680 0.693058 0.164375 O\n0.271329 0.142649 0.991919 O\n0.274050 0.497863 0.666754 O\n0.267244 0.816101 0.329241 O\n0.102134 0.018702 0.913064 O\n0.093643 0.353740 0.583144 O\n0.100158 0.677407 0.252554 O\n0.899842 0.322593 0.747446 O\n0.906357 0.646260 0.416856 O\n0.897866 0.981298 0.086936 O\n0.399842 0.677407 0.752554 O\n0.397866 0.018702 0.413064 O\n0.406357 0.353740 0.083144 O\n0.593643 0.646260 0.916856 O\n0.602134 0.981298 0.586936 O\n0.600158 0.322593 0.247446 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-Y",
"density": 5.727780034331609,
"density_atomic": 0.07043354669170171,
"volume": 1476.569119190089,
"volume_molar": 8.550102959261473,
"formula_full": "Ba12 Y20 Co12 O60",
"formula_reduced": "Ba3Y5(CoO5)3",
"formula_anonymous": "A3B3C5D15",
"energy": -831.63842103,
"energy_per_atom": -7.996523279134616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -770.76242103,
"band_gap": 1.1946999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0081314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.907000Z",
"spacegroup": 14
},
{
"id": "mp-761037",
"created_at": "2022-09-04T14:46:01.333127Z",
"structure_string": "Hg2 Cl4 O12\n1.0\n5.617237 0.000000 0.000000\n0.000000 5.831404 0.000000\n0.000000 1.779631 9.279477\nHg Cl O\n2 4 12\ndirect\n0.277023 0.928482 0.186384 Hg\n0.777023 0.071518 0.813616 Hg\n0.755433 0.731489 0.604072 Cl\n0.286622 0.355950 0.861258 Cl\n0.786622 0.644050 0.138742 Cl\n0.255433 0.268511 0.395928 Cl\n0.925671 0.933759 0.590031 O\n0.586537 0.777807 0.726321 O\n0.597800 0.836128 0.066597 O\n0.890415 0.730910 0.264655 O\n0.887777 0.510334 0.656698 O\n0.471346 0.336034 0.974940 O\n0.971345 0.663966 0.025060 O\n0.387777 0.489666 0.343302 O\n0.390415 0.269090 0.735345 O\n0.097800 0.163872 0.933403 O\n0.086537 0.222193 0.273679 O\n0.425671 0.066241 0.409969 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 4.0152082704623036,
"density_atomic": 0.05921791703560851,
"volume": 303.962059137885,
"volume_molar": 10.16945725459882,
"formula_full": "Hg2 Cl4 O12",
"formula_reduced": "Hg(ClO3)2",
"formula_anonymous": "AB2C6",
"energy": -75.18229402,
"energy_per_atom": -4.176794112222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.93829402,
"band_gap": 2.424,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.143000Z",
"spacegroup": 4
}
]
}