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_gap_direct&page=1718",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=1716",
"results": [
{
"id": "mp-15889",
"created_at": "2022-09-04T14:39:36.592322Z",
"structure_string": "Ba2 La1 Ir1 O6\n1.0\n3.046139 5.284651 0.000000\n-3.046139 5.284651 0.000000\n0.000000 3.548674 5.018607\nBa La Ir O\n2 1 1 6\ndirect\n0.251846 0.251846 0.745845 Ba\n0.748154 0.748154 0.254155 Ba\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.500000 Ir\n0.771511 0.771511 0.771089 O\n0.228489 0.228489 0.228911 O\n0.791819 0.252938 0.705459 O\n0.747062 0.208181 0.294541 O\n0.208181 0.747062 0.294541 O\n0.252938 0.791819 0.705459 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"La",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-La-O",
"density": 7.21217838334224,
"density_atomic": 0.061890043463386724,
"volume": 161.57687796609576,
"volume_molar": 9.73038702673171,
"formula_full": "Ba2 La1 Ir1 O6",
"formula_reduced": "Ba2LaIrO6",
"formula_anonymous": "ABC2D6",
"energy": -74.41869428,
"energy_per_atom": -7.4418694279999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.29669428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9960564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.317000Z",
"spacegroup": 12
},
{
"id": "mp-570308",
"created_at": "2022-09-04T14:39:36.594771Z",
"structure_string": "Eu1 Ni2 Sb2\n1.0\n-2.197368 2.197368 5.389736\n2.197368 -2.197368 5.389736\n2.197368 2.197368 -5.389736\nEu Ni Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.362971 0.362971 0.000000 Sb\n0.637029 0.637029 0.000000 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"Ni",
"Sb"
],
"chemical_system": "Eu-Ni-Sb",
"density": 8.181331593763812,
"density_atomic": 0.048032692131144104,
"volume": 104.09576848927088,
"volume_molar": 12.537587407255236,
"formula_full": "Eu1 Ni2 Sb2",
"formula_reduced": "Eu(NiSb)2",
"formula_anonymous": "AB2C2",
"energy": -33.19875311,
"energy_per_atom": -6.639750621999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.81475311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8806387,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.736000Z",
"spacegroup": 139
},
{
"id": "mp-756856",
"created_at": "2022-09-04T14:39:36.595188Z",
"structure_string": "Li5 Fe7 O12\n1.0\n4.511166 2.592217 0.000000\n-4.511166 2.592217 0.000000\n0.000000 1.792949 9.709290\nLi Fe O\n5 7 12\ndirect\n0.832888 0.667827 0.255453 Li\n0.675422 0.839034 0.744721 Li\n0.332173 0.167112 0.744547 Li\n0.160966 0.324578 0.255279 Li\n0.083909 0.916091 0.500000 Li\n0.923800 0.076200 0.000000 Fe\n0.003314 0.511900 0.748843 Fe\n0.750097 0.249903 0.500000 Fe\n0.488100 0.996686 0.251157 Fe\n0.577027 0.422973 0.000000 Fe\n0.420061 0.579939 0.500000 Fe\n0.245916 0.754084 0.000000 Fe\n0.043059 0.237562 0.619905 O\n0.762438 0.956941 0.380095 O\n0.863382 0.350715 0.122364 O\n0.649285 0.136618 0.877636 O\n0.710189 0.527303 0.619409 O\n0.472697 0.289811 0.380591 O\n0.554092 0.732140 0.124505 O\n0.267860 0.445908 0.875495 O\n0.379485 0.859345 0.623088 O\n0.140655 0.620515 0.376912 O\n0.201980 0.038799 0.131591 O\n0.961201 0.798020 0.868409 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.516351700187067,
"density_atomic": 0.10568993001281422,
"volume": 227.07934423923032,
"volume_molar": 5.697932394571416,
"formula_full": "Li5 Fe7 O12",
"formula_reduced": "Li5Fe7O12",
"formula_anonymous": "A5B7C12",
"energy": -172.43686657,
"energy_per_atom": -7.184869440416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.40086657,
"band_gap": 0.8775999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.9998464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.287000Z",
"spacegroup": 5
},
{
"id": "mp-1021416",
"created_at": "2022-09-04T14:39:36.608806Z",
"structure_string": "Ce2 Mg12 Ti2\n1.0\n5.207997 0.000000 0.000000\n0.000000 6.027675 0.000000\n0.000000 0.000000 11.898291\nCe Mg Ti\n2 12 2\ndirect\n0.500000 0.500000 0.178024 Ce\n0.500000 0.000000 0.678024 Ce\n0.500000 0.248683 0.424976 Mg\n0.500000 0.751317 0.424976 Mg\n0.000000 0.756564 0.078127 Mg\n0.000000 0.243436 0.078127 Mg\n0.000000 0.000000 0.312110 Mg\n0.000000 0.500000 0.337461 Mg\n0.500000 0.748683 0.924976 Mg\n0.500000 0.251317 0.924976 Mg\n0.000000 0.256564 0.578127 Mg\n0.000000 0.743436 0.578127 Mg\n0.000000 0.500000 0.812110 Mg\n0.000000 0.000000 0.837461 Mg\n0.500000 0.000000 0.166195 Ti\n0.500000 0.500000 0.666195 Ti\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Ti"
],
"chemical_system": "Ce-Mg-Ti",
"density": 2.9680909121010153,
"density_atomic": 0.04283658519548624,
"volume": 373.5124993503438,
"volume_molar": 14.058405291919868,
"formula_full": "Ce2 Mg12 Ti2",
"formula_reduced": "CeMg6Ti",
"formula_anonymous": "ABC6",
"energy": -44.44973382,
"energy_per_atom": -2.77810836375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.44973382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2191853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.367000Z",
"spacegroup": 38
},
{
"id": "mp-1225796",
"created_at": "2022-09-04T14:39:36.613237Z",
"structure_string": "Cu4 Se3\n1.0\n-1.887894 -3.269929 0.000000\n1.887894 -3.269929 0.000000\n0.000000 2.179952 9.627882\nCu Se\n4 3\ndirect\n0.368770 0.368770 0.106309 Cu\n0.893652 0.893652 0.680955 Cu\n0.131230 0.131230 0.393691 Cu\n0.606348 0.606348 0.819045 Cu\n0.981671 0.981671 0.945014 Se\n0.518329 0.518329 0.554986 Se\n0.750000 0.750000 0.250000 Se\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Cu",
"Se"
],
"chemical_system": "Cu-Se",
"density": 6.85978510468999,
"density_atomic": 0.0588872612300013,
"volume": 118.87121006798851,
"volume_molar": 10.226559419156514,
"formula_full": "Cu4 Se3",
"formula_reduced": "Cu4Se3",
"formula_anonymous": "A3B4",
"energy": -28.50204007,
"energy_per_atom": -4.07172001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.08604007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.293000Z",
"spacegroup": 166
},
{
"id": "mp-1016334",
"created_at": "2022-09-04T14:39:36.636071Z",
"structure_string": "Sr1 Mg6 B1\n1.0\n2.940377 -7.015284 0.000000\n2.940377 7.015284 0.000000\n0.000000 0.000000 4.665520\nSr Mg B\n1 6 1\ndirect\n0.798990 0.201010 0.500000 Sr\n0.301240 0.191594 0.500000 Mg\n0.808406 0.698760 0.500000 Mg\n0.186593 0.348400 0.000000 Mg\n0.651600 0.813407 0.000000 Mg\n0.632252 0.367748 0.000000 Mg\n0.203394 0.796606 0.000000 Mg\n0.417524 0.582476 0.500000 B\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"B"
],
"chemical_system": "B-Mg-Sr",
"density": 2.1072928946559437,
"density_atomic": 0.041563456920430134,
"volume": 192.47677148980537,
"volume_molar": 14.489027636774535,
"formula_full": "Sr1 Mg6 B1",
"formula_reduced": "SrMg6B",
"formula_anonymous": "ABC6",
"energy": -15.70015975,
"energy_per_atom": -1.96251996875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.70015975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.939000Z",
"spacegroup": 38
},
{
"id": "mp-1079862",
"created_at": "2022-09-04T14:39:36.638212Z",
"structure_string": "Sr2 Tl4 Pd2\n1.0\n2.273541 -5.563091 0.000000\n2.273541 5.563091 0.000000\n0.000000 0.000000 8.457131\nSr Tl Pd\n2 4 2\ndirect\n0.565127 0.434873 0.750000 Sr\n0.434873 0.565127 0.250000 Sr\n0.852345 0.147655 0.949124 Tl\n0.147655 0.852345 0.050876 Tl\n0.852345 0.147655 0.550876 Tl\n0.147655 0.852345 0.449124 Tl\n0.719240 0.280760 0.250000 Pd\n0.280760 0.719240 0.750000 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Tl",
"Pd"
],
"chemical_system": "Pd-Sr-Tl",
"density": 9.358044019072027,
"density_atomic": 0.0373953824265382,
"volume": 213.93015610191162,
"volume_molar": 16.103968910681058,
"formula_full": "Sr2 Tl4 Pd2",
"formula_reduced": "SrTl2Pd",
"formula_anonymous": "ABC2",
"energy": -26.69207652,
"energy_per_atom": -3.336509565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.69207652,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.132000Z",
"spacegroup": 63
},
{
"id": "mp-1047680",
"created_at": "2022-09-04T14:39:36.630348Z",
"structure_string": "Zn2 Cr4 O8\n1.0\n1.467996 -4.835338 0.000000\n1.467996 4.835338 0.000000\n0.000000 0.000000 9.940854\nZn Cr O\n2 4 8\ndirect\n0.608027 0.391973 0.750000 Zn\n0.391973 0.608027 0.250000 Zn\n0.132893 0.867107 0.070701 Cr\n0.867107 0.132893 0.929299 Cr\n0.132893 0.867107 0.429299 Cr\n0.867107 0.132893 0.570701 Cr\n0.768675 0.231325 0.388943 O\n0.231325 0.768675 0.611057 O\n0.231325 0.768675 0.888943 O\n0.768675 0.231325 0.111057 O\n0.037201 0.962799 0.250000 O\n0.962799 0.037201 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 5.492528398978024,
"density_atomic": 0.09920250408683166,
"volume": 141.12546985452948,
"volume_molar": 6.070553173465096,
"formula_full": "Zn2 Cr4 O8",
"formula_reduced": "ZnCr2O4",
"formula_anonymous": "AB2C4",
"energy": -110.10332716,
"energy_per_atom": -7.864523368571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.61132716,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.789000Z",
"spacegroup": 63
},
{
"id": "mp-1518257",
"created_at": "2022-09-04T14:39:36.632569Z",
"structure_string": "Eu1 Zr1 V1 Sn1 O6\n1.0\n-0.000000 -4.044755 -4.044755\n4.044755 0.000000 -4.044755\n4.044755 -4.044755 0.000000\nEu Zr V Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 -0.000000 Zr\n0.500000 0.500000 0.500000 V\n0.250000 0.250000 0.250000 Sn\n0.741292 0.258708 0.258708 O\n0.258708 0.741292 0.741292 O\n0.741292 0.258708 0.741292 O\n0.258708 0.741292 0.258708 O\n0.741292 0.741292 0.258708 O\n0.258708 0.258708 0.741292 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Eu",
"Zr",
"V",
"Sn",
"O"
],
"chemical_system": "Eu-O-Sn-V-Zr",
"density": 6.384401408883164,
"density_atomic": 0.07556024243950447,
"volume": 132.34473153002736,
"volume_molar": 7.96998602118235,
"formula_full": "Eu1 Zr1 V1 Sn1 O6",
"formula_reduced": "EuZrVSnO6",
"formula_anonymous": "ABCDE6",
"energy": -89.22064793000001,
"energy_per_atom": -8.922064793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.39864793000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.598000Z",
"spacegroup": 216
},
{
"id": "mp-1203975",
"created_at": "2022-09-04T14:39:36.644449Z",
"structure_string": "Y4 V20 H96 O104\n1.0\n-9.410235 -0.023949 1.369648\n0.076789 -9.809882 1.600141\n-0.041069 -0.153437 24.005167\nY V H O\n4 20 96 104\ndirect\n0.932151 0.024483 0.876474 Y\n0.067849 0.975517 0.123526 Y\n0.376802 0.493399 0.620115 Y\n0.623198 0.506601 0.379885 Y\n0.482666 0.281852 0.946162 V\n0.517334 0.718148 0.053838 V\n0.607695 0.276321 0.061878 V\n0.392305 0.723679 0.938122 V\n0.220632 0.465002 0.923493 V\n0.779368 0.534998 0.076507 V\n0.340142 0.463212 0.038048 V\n0.659858 0.536788 0.961952 V\n0.474829 0.460954 0.150038 V\n0.525171 0.539046 0.849962 V\n0.936348 0.194106 0.568590 V\n0.063652 0.805894 0.431410 V\n0.149375 0.235131 0.455302 V\n0.850625 0.764869 0.544698 V\n0.659065 0.016346 0.576850 V\n0.340934 0.983654 0.423150 V\n0.872236 0.053401 0.462456 V\n0.127764 0.946599 0.537544 V\n0.098474 0.095826 0.351307 V\n0.901526 0.904174 0.648693 V\n0.079960 0.258986 0.051670 H\n0.920040 0.741014 0.948330 H\n0.918289 0.246323 0.076320 H\n0.081711 0.753677 0.923680 H\n0.273440 0.193664 0.153143 H\n0.726560 0.806336 0.846857 H\n0.160616 0.148767 0.208462 H\n0.839384 0.851233 0.791538 H\n0.886627 0.154020 0.198619 H\n0.113373 0.845980 0.801381 H\n0.869256 0.000592 0.231070 H\n0.130744 0.999408 0.768930 H\n0.793695 0.249554 0.946983 H\n0.206305 0.750446 0.053017 H\n0.951200 0.286307 0.920564 H\n0.048800 0.713693 0.079436 H\n0.650970 0.092248 0.829740 H\n0.349030 0.907752 0.170260 H\n0.695498 0.229554 0.845722 H\n0.304502 0.770446 0.154278 H\n0.142034 0.229448 0.806969 H\n0.857966 0.770552 0.193031 H\n0.995316 0.311157 0.810912 H\n0.004684 0.688843 0.189088 H\n0.344187 0.986607 0.049189 H\n0.655813 0.013393 0.950811 H\n0.312536 0.142519 0.048110 H\n0.687464 0.857481 0.951890 H\n0.181493 0.147972 0.923880 H\n0.818507 0.852028 0.076120 H\n0.207385 0.991143 0.928926 H\n0.792615 0.008857 0.071074 H\n0.563174 0.306332 0.693362 H\n0.436826 0.693668 0.306638 H\n0.406930 0.303590 0.729487 H\n0.593070 0.696410 0.270513 H\n0.401398 0.208631 0.586434 H\n0.598602 0.791369 0.413566 H\n0.256606 0.254982 0.567363 H\n0.743394 0.745018 0.432637 H\n0.644406 0.336465 0.576113 H\n0.355594 0.663535 0.423887 H\n0.676204 0.494032 0.557373 H\n0.323796 0.505968 0.442627 H\n0.792121 0.252174 0.353718 H\n0.207879 0.747826 0.646282 H\n0.779327 0.331697 0.291565 H\n0.220673 0.668303 0.708435 H\n0.853270 0.366993 0.451792 H\n0.146730 0.633007 0.548208 H\n0.887580 0.523848 0.433572 H\n0.112420 0.476152 0.566428 H\n0.464296 0.256078 0.446257 H\n0.535704 0.743922 0.553743 H\n0.613779 0.244956 0.466226 H\n0.386221 0.755044 0.533774 H\n0.174894 0.287180 0.690440 H\n0.825106 0.712820 0.309560 H\n0.082177 0.425747 0.683028 H\n0.917823 0.574253 0.316972 H\n0.419320 0.411939 0.299798 H\n0.580680 0.588061 0.700202 H\n0.391719 0.306640 0.357664 H\n0.608281 0.693360 0.642336 H\n0.378974 0.173626 0.811519 H\n0.621026 0.826374 0.188481 H\n0.339345 0.327754 0.818461 H\n0.660655 0.672246 0.181539 H\n0.444279 0.977763 0.861568 H\n0.555721 0.022237 0.138432 H\n0.483230 0.977968 0.794379 H\n0.516770 0.022032 0.205621 H\n0.142436 0.492826 0.171175 H\n0.857564 0.507174 0.828825 H\n0.099071 0.501488 0.237734 H\n0.900929 0.498512 0.762266 H\n0.926006 0.388006 0.210047 H\n0.073994 0.611994 0.789953 H\n0.774182 0.375131 0.194066 H\n0.225818 0.624869 0.805934 H\n0.117393 0.078765 0.676023 H\n0.882607 0.921235 0.323977 H\n0.275122 0.048915 0.687540 H\n0.724878 0.951085 0.312460 H\n0.747894 0.219093 0.747039 H\n0.252106 0.780907 0.252961 H\n0.791848 0.189249 0.684690 H\n0.208152 0.810751 0.315310 H\n0.154574 0.576014 0.316406 H\n0.845426 0.423986 0.683594 H\n0.101668 0.420672 0.338117 H\n0.898332 0.579328 0.661883 H\n0.441181 0.082436 0.294977 H\n0.558819 0.917564 0.705023 H\n0.528358 0.196557 0.251974 H\n0.471642 0.803443 0.748026 H\n0.523525 0.119841 0.950372 O\n0.476475 0.880159 0.049628 O\n0.297661 0.287914 0.933041 O\n0.702339 0.712086 0.066959 O\n0.561436 0.351699 0.872710 O\n0.438564 0.648301 0.127290 O\n0.418633 0.283940 0.031504 O\n0.581367 0.716060 0.968496 O\n0.659466 0.340382 0.976310 O\n0.340534 0.659618 0.023690 O\n0.448230 0.500293 0.951764 O\n0.551770 0.499707 0.048236 O\n0.644605 0.111912 0.066480 O\n0.355395 0.888088 0.933520 O\n0.515045 0.285321 0.133014 O\n0.484955 0.714679 0.866986 O\n0.776876 0.347017 0.072859 O\n0.223125 0.652983 0.927141 O\n0.062282 0.436023 0.909203 O\n0.937718 0.563977 0.090797 O\n0.334149 0.502759 0.850766 O\n0.665851 0.497241 0.149234 O\n0.188136 0.435612 0.009248 O\n0.811864 0.564388 0.990752 O\n0.296965 0.438676 0.111727 O\n0.703035 0.561324 0.888273 O\n0.410441 0.429645 0.218333 O\n0.589559 0.570355 0.781667 O\n0.974992 0.349177 0.576769 O\n0.025008 0.650823 0.423231 O\n0.741331 0.187343 0.578804 O\n0.258669 0.812657 0.421196 O\n0.950369 0.091919 0.639630 O\n0.049631 0.908081 0.360370 O\n0.939384 0.223355 0.482158 O\n0.060616 0.776645 0.517842 O\n0.135440 0.139015 0.538023 O\n0.864560 0.860985 0.461977 O\n0.089779 0.016883 0.452295 O\n0.910221 0.983117 0.547705 O\n0.186186 0.389717 0.464247 O\n0.813814 0.610283 0.535753 O\n0.120810 0.258324 0.380232 O\n0.879190 0.741676 0.619768 O\n0.329909 0.163080 0.440201 O\n0.670091 0.836920 0.559799 O\n0.088487 0.150301 0.283767 O\n0.911513 0.849699 0.716233 O\n0.288216 0.052991 0.351768 O\n0.711784 0.947009 0.648232 O\n0.489269 0.046215 0.591887 O\n0.510731 0.953785 0.408113 O\n0.696978 0.076605 0.491739 O\n0.303022 0.923395 0.508261 O\n0.889309 0.110487 0.389489 O\n0.110691 0.889513 0.610511 O\n0.009387 0.193999 0.074656 O\n0.990613 0.806001 0.925344 O\n0.196398 0.129170 0.169839 O\n0.803602 0.870830 0.830161 O\n0.901103 0.057690 0.193076 O\n0.098897 0.942310 0.806924 O\n0.880744 0.211318 0.926906 O\n0.119256 0.788682 0.073094 O\n0.737088 0.149643 0.829566 O\n0.262912 0.850357 0.170434 O\n0.036502 0.217737 0.813958 O\n0.963498 0.782263 0.186042 O\n0.264310 0.051537 0.055966 O\n0.735690 0.948463 0.944034 O\n0.136975 0.062404 0.918844 O\n0.863025 0.937596 0.081156 O\n0.462981 0.333018 0.690747 O\n0.537019 0.666983 0.309253 O\n0.337440 0.288086 0.582828 O\n0.662560 0.711914 0.417172 O\n0.598439 0.427607 0.573591 O\n0.401561 0.572393 0.426409 O\n0.748820 0.332766 0.332949 O\n0.251180 0.667234 0.667051 O\n0.813214 0.454792 0.434437 O\n0.186786 0.545208 0.565563 O\n0.550707 0.311748 0.447449 O\n0.449293 0.688252 0.552551 O\n0.180054 0.387803 0.683446 O\n0.819946 0.612197 0.316555 O\n0.442630 0.390613 0.338873 O\n0.557370 0.609387 0.661127 O\n0.323713 0.255422 0.796527 O\n0.676287 0.744578 0.203474 O\n0.484755 0.034481 0.825219 O\n0.515245 0.965519 0.174781 O\n0.065035 0.515568 0.199804 O\n0.934965 0.484432 0.800196 O\n0.841773 0.325733 0.217742 O\n0.158227 0.674267 0.782258 O\n0.186695 0.091002 0.701868 O\n0.813305 0.908998 0.298132 O\n0.740362 0.254553 0.706593 O\n0.259638 0.745447 0.293407 O\n0.088330 0.505702 0.311024 O\n0.911670 0.494298 0.688976 O\n0.524350 0.097849 0.264430 O\n0.475650 0.902151 0.735570 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Y",
"V",
"H",
"O"
],
"chemical_system": "H-O-V-Y",
"density": 2.352309083090618,
"density_atomic": 0.1012125887920485,
"volume": 2213.1634283184935,
"volume_molar": 5.94999182599024,
"formula_full": "Y4 V20 H96 O104",
"formula_reduced": "YV5(H12O13)2",
"formula_anonymous": "AB5C24D26",
"energy": -1432.3246094,
"energy_per_atom": -6.394306291964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1326.8766094,
"band_gap": 2.4156,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.846000Z",
"spacegroup": 2
},
{
"id": "mp-25412",
"created_at": "2022-09-04T14:39:36.647197Z",
"structure_string": "Li2 Ni2 P2 C2 O14\n1.0\n6.352985 0.000000 0.000000\n0.000000 5.089037 0.000000\n0.000000 0.598474 8.613402\nLi Ni P C O\n2 2 2 2 14\ndirect\n0.993724 0.222339 0.231472 Li\n0.493724 0.777661 0.768528 Li\n0.750276 0.791277 0.339655 Ni\n0.250276 0.208723 0.660345 Ni\n0.251816 0.720276 0.428949 P\n0.751816 0.279724 0.571051 P\n0.750469 0.722437 0.062714 C\n0.250469 0.277563 0.937286 C\n0.441265 0.782862 0.320181 O\n0.757903 0.953487 0.118182 O\n0.271039 0.470335 0.830624 O\n0.771039 0.529665 0.169376 O\n0.566288 0.167860 0.671280 O\n0.771348 0.150634 0.415869 O\n0.941265 0.217138 0.679819 O\n0.257903 0.046513 0.881818 O\n0.066288 0.832140 0.328720 O\n0.228927 0.417573 0.461159 O\n0.720148 0.688287 0.922429 O\n0.220148 0.311713 0.077571 O\n0.728927 0.582427 0.538841 O\n0.271348 0.849366 0.584131 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Ni-O-P",
"density": 2.631027031459068,
"density_atomic": 0.07900135234672498,
"volume": 278.47624561469945,
"volume_molar": 7.622832497309331,
"formula_full": "Li2 Ni2 P2 C2 O14",
"formula_reduced": "LiNiPCO7",
"formula_anonymous": "ABCDE7",
"energy": -153.74287170999995,
"energy_per_atom": -6.988312350454543,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.04287171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.288000Z",
"spacegroup": 4
},
{
"id": "mp-936302",
"created_at": "2022-09-04T14:39:36.652182Z",
"structure_string": "B56 C14\n1.0\n5.116426 0.000000 0.000000\n-2.113890 4.659338 0.000000\n-1.124900 -2.571498 22.187715\nB C\n56 14\ndirect\n0.990561 0.671036 0.001531 B\n0.192748 0.001768 0.934337 B\n0.323525 0.003989 0.001381 B\n0.604512 0.664395 0.800005 B\n0.803280 0.993370 0.734043 B\n0.609031 0.799717 0.864609 B\n0.307698 0.325202 0.962075 B\n0.948658 0.994832 0.800131 B\n0.787946 0.804778 0.962076 B\n0.405149 0.999376 0.532026 B\n0.924022 0.315224 0.759765 B\n0.207653 0.799709 0.663164 B\n0.801515 0.199067 0.840149 B\n0.532694 0.999681 0.598817 B\n0.401495 0.798474 0.759560 B\n0.982658 0.205146 0.937576 B\n0.278969 0.682483 0.840230 B\n0.816359 0.661357 0.397249 B\n0.817658 0.796538 0.462121 B\n0.519949 0.322575 0.559578 B\n0.394741 0.203944 0.639982 B\n0.146525 0.991560 0.397070 B\n0.003300 0.800132 0.559505 B\n0.877274 0.680727 0.640200 B\n0.589395 0.197714 0.736604 B\n0.395571 0.001753 0.867775 B\n0.596265 0.329623 0.801013 B\n0.404614 0.668524 0.198924 B\n0.134255 0.312390 0.357260 B\n0.410623 0.799381 0.263202 B\n0.010958 0.194532 0.437608 B\n0.864525 0.005057 0.599850 B\n0.734353 0.998245 0.198925 B\n0.615338 0.793303 0.357236 B\n0.491483 0.675641 0.437599 B\n0.193419 0.203797 0.535184 B\n0.995600 0.005933 0.665769 B\n0.195230 0.349465 0.599728 B\n0.719894 0.318424 0.160122 B\n0.997494 0.804027 0.065944 B\n0.596645 0.198482 0.240408 B\n0.477759 0.996188 0.397947 B\n0.200825 0.799359 0.160125 B\n0.079946 0.681774 0.240406 B\n0.803241 0.193930 0.334080 B\n0.604307 0.997401 0.465272 B\n0.808783 0.327278 0.398094 B\n0.186082 0.204481 0.042588 B\n0.064720 0.002743 0.200804 B\n0.391444 0.198382 0.136588 B\n0.666846 0.685426 0.042618 B\n0.193344 0.000455 0.268596 B\n0.394463 0.332497 0.200805 B\n0.652929 0.007000 0.002582 B\n0.984389 0.338364 0.002754 B\n0.781899 0.005002 0.070848 B\n0.585124 0.630716 0.927704 C\n0.200707 0.678958 0.599064 C\n0.204502 0.619741 0.723673 C\n0.999410 0.374987 0.875370 C\n0.004681 0.993410 0.333823 C\n0.276138 0.998166 0.800784 C\n0.802731 0.625185 0.524278 C\n0.591035 0.376007 0.676081 C\n0.592235 0.999914 0.135785 C\n0.418097 0.616248 0.321679 C\n0.213583 0.369117 0.472115 C\n0.998193 0.626218 0.125069 C\n0.803601 0.373638 0.274142 C\n0.395404 0.376038 0.075997 C\n",
"nsites": 70,
"nelements": 2,
"elements": [
"B",
"C"
],
"chemical_system": "B-C",
"density": 2.4285266075555807,
"density_atomic": 0.13234104135176783,
"volume": 528.9364454518472,
"volume_molar": 4.550471039435837,
"formula_full": "B56 C14",
"formula_reduced": "B4C",
"formula_anonymous": "AB4",
"energy": -414.12612438,
"energy_per_atom": -5.916087491142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.12612438,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.870000Z",
"spacegroup": 1
}
]
}