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=44",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=42",
"results": [
{
"id": "mp-754796",
"created_at": "2022-09-04T14:45:28.388881Z",
"structure_string": "Na4 Tm4 O8\n1.0\n6.559425 3.310114 0.000000\n-6.559425 3.310114 0.000000\n0.000000 3.182738 4.945202\nNa Tm O\n4 4 8\ndirect\n0.555827 0.444173 0.250000 Na\n0.680567 0.319433 0.750000 Na\n0.319433 0.680567 0.250000 Na\n0.444173 0.555827 0.750000 Na\n0.193043 0.806957 0.750000 Tm\n0.933138 0.066862 0.750000 Tm\n0.066862 0.933138 0.250000 Tm\n0.806957 0.193043 0.250000 Tm\n0.139016 0.266112 0.294018 O\n0.583409 0.959497 0.707687 O\n0.040503 0.416591 0.792313 O\n0.266112 0.139016 0.794018 O\n0.733888 0.860984 0.205982 O\n0.959497 0.583409 0.207687 O\n0.416591 0.040503 0.292313 O\n0.860984 0.733888 0.705982 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Tm",
"O"
],
"chemical_system": "Na-O-Tm",
"density": 6.926033868698293,
"density_atomic": 0.07450702606381548,
"volume": 214.74484817439838,
"volume_molar": 8.082648144944102,
"formula_full": "Na4 Tm4 O8",
"formula_reduced": "NaTmO2",
"formula_anonymous": "ABC2",
"energy": -114.21446961,
"energy_per_atom": -7.138404350625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.71846961,
"band_gap": 4.204400000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.108000Z",
"spacegroup": 15
},
{
"id": "mp-1202948",
"created_at": "2022-09-04T14:45:28.296970Z",
"structure_string": "Ba12 Al8 P16\n1.0\n7.372671 0.000000 0.000000\n0.000000 11.667248 0.000000\n0.000000 0.000000 11.701593\nBa Al P\n12 8 16\ndirect\n0.579113 0.079195 0.359826 Ba\n0.079113 0.420805 0.140174 Ba\n0.420887 0.579195 0.640174 Ba\n0.920887 0.920805 0.859826 Ba\n0.420887 0.920805 0.640174 Ba\n0.920887 0.579195 0.859826 Ba\n0.579113 0.420805 0.359826 Ba\n0.079113 0.079195 0.140174 Ba\n0.596954 0.250000 0.733749 Ba\n0.096954 0.250000 0.766251 Ba\n0.403046 0.750000 0.266251 Ba\n0.903046 0.750000 0.233749 Ba\n0.558514 0.124984 0.035685 Al\n0.058514 0.375016 0.464315 Al\n0.441486 0.624984 0.964315 Al\n0.941486 0.875016 0.535685 Al\n0.441486 0.875016 0.964315 Al\n0.941486 0.624984 0.535685 Al\n0.558514 0.375016 0.035685 Al\n0.058514 0.124984 0.464315 Al\n0.653570 0.556542 0.112332 P\n0.153570 0.943458 0.387668 P\n0.346430 0.056542 0.887668 P\n0.846430 0.443458 0.612332 P\n0.346430 0.443458 0.887668 P\n0.846430 0.056542 0.612332 P\n0.653570 0.943458 0.112332 P\n0.153570 0.556542 0.387668 P\n0.806054 0.250000 0.972378 P\n0.306054 0.250000 0.527622 P\n0.193946 0.750000 0.027622 P\n0.693946 0.750000 0.472378 P\n0.911011 0.250000 0.331876 P\n0.411011 0.250000 0.168124 P\n0.088989 0.750000 0.668124 P\n0.588989 0.750000 0.831876 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Al",
"P"
],
"chemical_system": "Al-Ba-P",
"density": 3.892282856145729,
"density_atomic": 0.035765494046935534,
"volume": 1006.556765377174,
"volume_molar": 16.837851455643435,
"formula_full": "Ba12 Al8 P16",
"formula_reduced": "Ba3(AlP2)2",
"formula_anonymous": "A2B3C4",
"energy": -174.33152174,
"energy_per_atom": -4.842542270555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.33152174,
"band_gap": 1.2821999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0058395,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.997000Z",
"spacegroup": 62
},
{
"id": "mp-667281",
"created_at": "2022-09-04T14:45:13.770127Z",
"structure_string": "S12 N12 Cl12 O12\n1.0\n11.616822 0.000000 0.000000\n0.000000 5.831088 0.000000\n0.000000 4.425169 13.582958\nS N Cl O\n12 12 12 12\ndirect\n0.523988 0.281952 0.855619 S\n0.023988 0.718048 0.644381 S\n0.476012 0.718048 0.144381 S\n0.901261 0.549610 0.819474 S\n0.787147 0.742293 0.642379 S\n0.712853 0.742293 0.142379 S\n0.287147 0.257707 0.857621 S\n0.401261 0.450390 0.680526 S\n0.212853 0.257707 0.357621 S\n0.098739 0.450390 0.180526 S\n0.976012 0.281952 0.355619 S\n0.598739 0.549610 0.319474 S\n0.005898 0.527863 0.750644 N\n0.407630 0.151867 0.902516 N\n0.092370 0.151867 0.402516 N\n0.994102 0.472137 0.249356 N\n0.713611 0.645518 0.259238 N\n0.907630 0.848133 0.597484 N\n0.592370 0.848133 0.097484 N\n0.213611 0.354482 0.240762 N\n0.505898 0.472137 0.749356 N\n0.286389 0.354482 0.740762 N\n0.786389 0.645518 0.759238 N\n0.494102 0.527863 0.250644 N\n0.243516 0.555276 0.401849 Cl\n0.756484 0.444724 0.598151 Cl\n0.616668 0.002323 0.838490 Cl\n0.116668 0.997677 0.661510 Cl\n0.059615 0.188410 0.118540 Cl\n0.440385 0.188410 0.618540 Cl\n0.383332 0.997677 0.161510 Cl\n0.940385 0.811590 0.881460 Cl\n0.883332 0.002323 0.338490 Cl\n0.256484 0.555276 0.901849 Cl\n0.559615 0.811590 0.381460 Cl\n0.743516 0.444724 0.098151 Cl\n0.695570 0.908151 0.603855 O\n0.089265 0.614803 0.582717 O\n0.386174 0.668755 0.602052 O\n0.195570 0.091849 0.896145 O\n0.113826 0.668755 0.102052 O\n0.886174 0.331245 0.897948 O\n0.589265 0.385197 0.917283 O\n0.804430 0.908151 0.103855 O\n0.410735 0.614803 0.082717 O\n0.613826 0.331245 0.397948 O\n0.910735 0.385197 0.417283 O\n0.304430 0.091849 0.396145 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-S",
"density": 2.1120831232082025,
"density_atomic": 0.052168692125026415,
"volume": 920.0920714087327,
"volume_molar": 11.543591596215334,
"formula_full": "S12 N12 Cl12 O12",
"formula_reduced": "SNClO",
"formula_anonymous": "ABCD",
"energy": -256.1618476,
"energy_per_atom": -5.336705158333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.21784760000003,
"band_gap": 3.2802,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001083,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.059000Z",
"spacegroup": 14
},
{
"id": "mp-1232088",
"created_at": "2022-09-04T14:45:28.581367Z",
"structure_string": "Pr4 Mg2 S8\n1.0\n-4.200249 4.200249 4.436896\n4.200249 -4.200249 4.436896\n4.200249 4.200249 -4.436896\nPr Mg S\n4 2 8\ndirect\n0.875000 0.756695 0.381695 Pr\n0.506695 0.125000 0.881695 Pr\n0.375000 0.493305 0.618305 Pr\n0.243305 0.625000 0.118305 Pr\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.506404 0.376304 0.268046 S\n0.761642 0.493596 0.869899 S\n0.108257 0.238358 0.731954 S\n0.623696 0.891743 0.130101 S\n0.243596 0.011642 0.369899 S\n0.988358 0.358257 0.231954 S\n0.641743 0.873696 0.630101 S\n0.126304 0.756404 0.768046 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Pr",
"Mg",
"S"
],
"chemical_system": "Mg-Pr-S",
"density": 4.607442239708403,
"density_atomic": 0.044713505664224704,
"volume": 313.1045037070624,
"volume_molar": 13.468281385099084,
"formula_full": "Pr4 Mg2 S8",
"formula_reduced": "Pr2MgS4",
"formula_anonymous": "AB2C4",
"energy": -84.46717914,
"energy_per_atom": -6.033369938571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.44317914,
"band_gap": 2.0464999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.178000Z",
"spacegroup": 122
},
{
"id": "mp-632229",
"created_at": "2022-09-04T14:45:14.289595Z",
"structure_string": "H2 Br2\n1.0\n2.785687 -3.663721 0.000000\n2.785687 3.663721 0.000000\n0.000000 0.000000 5.540272\nH Br\n2 2\ndirect\n0.059065 0.059065 0.689015 H\n0.940935 0.940935 0.189015 H\n0.232920 0.232920 0.489985 Br\n0.767080 0.767080 0.989985 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"H",
"Br"
],
"chemical_system": "Br-H",
"density": 2.376161273176409,
"density_atomic": 0.03537074419541598,
"volume": 113.0878100246021,
"volume_molar": 17.025767755207326,
"formula_full": "H2 Br2",
"formula_reduced": "HBr",
"formula_anonymous": "AB",
"energy": -12.13354655,
"energy_per_atom": -3.0333866375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.06554655,
"band_gap": 4.681,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.239000Z",
"spacegroup": 36
},
{
"id": "mp-1215197",
"created_at": "2022-09-04T14:45:28.411306Z",
"structure_string": "Zr2 Ti2 O8\n1.0\n4.783973 0.000000 0.000000\n0.000000 5.150462 0.000000\n0.000000 0.000000 5.719985\nZr Ti O\n2 2 8\ndirect\n0.000000 0.500000 0.422775 Zr\n0.500000 0.000000 0.577225 Zr\n0.000000 0.000000 0.068899 Ti\n0.500000 0.500000 0.931101 Ti\n0.738353 0.176935 0.877002 O\n0.761647 0.676935 0.122998 O\n0.238353 0.323065 0.122998 O\n0.261647 0.823065 0.877002 O\n0.284213 0.340584 0.648376 O\n0.215787 0.840584 0.351624 O\n0.784213 0.159416 0.351624 O\n0.715787 0.659416 0.648376 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"O"
],
"chemical_system": "O-Ti-Zr",
"density": 4.78558287734404,
"density_atomic": 0.08514349022831712,
"volume": 140.93854935734154,
"volume_molar": 7.0729315228343195,
"formula_full": "Zr2 Ti2 O8",
"formula_reduced": "ZrTiO4",
"formula_anonymous": "ABC4",
"energy": -115.59715978,
"energy_per_atom": -9.633096648333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.10115978,
"band_gap": 2.6223,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.909000Z",
"spacegroup": 18
},
{
"id": "mp-1034006",
"created_at": "2022-09-04T14:45:14.857409Z",
"structure_string": "Hf1 Mg14 Ti1 O16\n1.0\n8.683422 0.000000 0.000000\n0.000000 8.630092 0.000000\n0.000000 -0.000000 4.311049\nHf Mg Ti O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.242905 0.500000 Mg\n0.000000 0.757095 0.500000 Mg\n0.500000 0.248783 0.500000 Mg\n0.500000 0.751217 0.500000 Mg\n0.252327 0.000000 0.500000 Mg\n0.256615 0.500000 0.500000 Mg\n0.747673 -0.000000 0.500000 Mg\n0.743385 0.500000 0.500000 Mg\n0.255891 0.244705 -0.000000 Mg\n0.255891 0.755295 -0.000000 Mg\n0.744109 0.244705 0.000000 Mg\n0.744109 0.755295 0.000000 Mg\n0.000000 0.000000 0.000000 Ti\n0.259765 0.000000 0.000000 O\n0.255995 0.500000 0.000000 O\n0.740235 0.000000 0.000000 O\n0.744005 0.500000 -0.000000 O\n0.248785 0.250478 0.500000 O\n0.248785 0.749522 0.500000 O\n0.751215 0.250478 0.500000 O\n0.751215 0.749522 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.254041 -0.000000 O\n0.000000 0.745959 0.000000 O\n0.500000 0.251281 0.000000 O\n0.500000 0.748719 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Ti",
"O"
],
"chemical_system": "Hf-Mg-O-Ti",
"density": 4.228221174436979,
"density_atomic": 0.09905141548689421,
"volume": 323.0645401956322,
"volume_molar": 6.079812923821172,
"formula_full": "Hf1 Mg14 Ti1 O16",
"formula_reduced": "HfMg14TiO16",
"formula_anonymous": "ABC14D16",
"energy": -211.80389534,
"energy_per_atom": -6.618871729375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.81189534,
"band_gap": 0.3010999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.1448324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.079000Z",
"spacegroup": 47
},
{
"id": "mp-1097383",
"created_at": "2022-09-04T14:47:12.686029Z",
"structure_string": "Sr1 Sn1 Hg2\n1.0\n-6.172144 6.561467 9.255419\n6.172144 -6.561467 9.255419\n6.172144 6.561467 -9.255419\nSr Sn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Sn\n0.000000 0.266717 0.266717 Hg\n0.000000 0.733283 0.733283 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Sn",
"Hg"
],
"chemical_system": "Hg-Sn-Sr",
"density": 0.6728363621384672,
"density_atomic": 0.0026678838423363827,
"volume": 1499.3156510506187,
"volume_molar": 225.72724735744669,
"formula_full": "Sr1 Sn1 Hg2",
"formula_reduced": "SrSnHg2",
"formula_anonymous": "ABC2",
"energy": -2.84186983,
"energy_per_atom": -0.7104674575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.84186983,
"band_gap": 0.2035999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.782000Z",
"spacegroup": 71
},
{
"id": "mp-23037",
"created_at": "2022-09-04T14:45:14.895299Z",
"structure_string": "Cs1 Pb1 Cl3\n1.0\n5.733924 0.000000 0.000000\n0.000000 5.733924 0.000000\n0.000000 0.000000 5.733924\nCs Pb Cl\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Pb\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Pb",
"Cl"
],
"chemical_system": "Cl-Cs-Pb",
"density": 3.932603722853772,
"density_atomic": 0.02652248469024156,
"volume": 188.51929064699033,
"volume_molar": 22.705794085030544,
"formula_full": "Cs1 Pb1 Cl3",
"formula_reduced": "CsPbCl3",
"formula_anonymous": "ABC3",
"energy": -19.55877116,
"energy_per_atom": -3.911754232,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.71677116,
"band_gap": 2.1878,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.54e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.441000Z",
"spacegroup": 221
},
{
"id": "mp-1201867",
"created_at": "2022-09-04T14:45:14.919023Z",
"structure_string": "Ti6 P8 N4 O32\n1.0\n17.843500 0.000000 0.000000\n0.000000 5.077874 0.000000\n0.000000 0.550672 8.776544\nTi P N O\n6 8 4 32\ndirect\n0.498445 0.764449 0.751464 Ti\n0.998445 0.235551 0.248536 Ti\n0.691221 0.451825 0.560093 Ti\n0.191221 0.548175 0.439907 Ti\n0.306387 0.068868 0.933443 Ti\n0.806387 0.931132 0.066557 Ti\n0.674784 0.927444 0.812929 P\n0.174784 0.072556 0.187071 P\n0.409516 0.546706 0.071184 P\n0.909516 0.453294 0.928816 P\n0.587775 0.957492 0.420338 P\n0.087775 0.042508 0.579662 P\n0.322042 0.615191 0.685472 P\n0.822042 0.384809 0.314528 P\n0.625226 0.417262 0.087403 N\n0.125226 0.582738 0.912597 N\n0.370864 0.059984 0.382917 N\n0.870864 0.940016 0.617083 N\n0.703502 0.702118 0.721378 O\n0.203502 0.297882 0.278622 O\n0.588455 0.887794 0.839228 O\n0.088455 0.112206 0.160772 O\n0.714047 0.909610 0.972121 O\n0.214047 0.090390 0.027879 O\n0.690584 0.202770 0.740515 O\n0.190584 0.797230 0.259485 O\n0.471053 0.613962 0.939812 O\n0.971053 0.386038 0.060188 O\n0.378267 0.267901 0.030428 O\n0.878267 0.732099 0.969572 O\n0.346396 0.756983 0.024967 O\n0.846396 0.243017 0.975033 O\n0.436861 0.553327 0.228353 O\n0.936861 0.446673 0.771647 O\n0.531073 0.884917 0.560104 O\n0.031073 0.115083 0.439896 O\n0.647255 0.728979 0.443709 O\n0.147255 0.271021 0.556291 O\n0.628888 0.213499 0.470063 O\n0.128888 0.786501 0.529937 O\n0.553367 0.987003 0.268348 O\n0.053367 0.012997 0.731652 O\n0.409044 0.629856 0.663641 O\n0.909044 0.370144 0.336359 O\n0.785038 0.411234 0.473930 O\n0.285038 0.588766 0.526070 O\n0.297754 0.880581 0.745361 O\n0.797754 0.119419 0.254639 O\n0.298556 0.376485 0.787763 O\n0.798556 0.623515 0.212237 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ti",
"P",
"N",
"O"
],
"chemical_system": "N-O-P-Ti",
"density": 2.303238918184103,
"density_atomic": 0.06287594196221843,
"volume": 795.2167146862711,
"volume_molar": 9.577813981090966,
"formula_full": "Ti6 P8 N4 O32",
"formula_reduced": "Ti3P4(NO8)2",
"formula_anonymous": "A2B3C4D16",
"energy": -391.95895176,
"energy_per_atom": -7.8391790352,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.97495176,
"band_gap": 0.2651,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0006618,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.448000Z",
"spacegroup": 4
},
{
"id": "mp-752399",
"created_at": "2022-09-04T14:45:15.038316Z",
"structure_string": "Ca8 W4 O20\n1.0\n5.466480 0.000000 0.000000\n0.000000 7.314453 0.000000\n0.000000 0.000000 10.720980\nCa W O\n8 4 20\ndirect\n0.250000 0.989500 0.241844 Ca\n0.750000 0.149397 0.420277 Ca\n0.250000 0.350603 0.920277 Ca\n0.750000 0.510500 0.741844 Ca\n0.250000 0.489500 0.258156 Ca\n0.750000 0.649397 0.079723 Ca\n0.250000 0.850603 0.579723 Ca\n0.750000 0.010500 0.758156 Ca\n0.750000 0.185353 0.058506 W\n0.250000 0.314647 0.558506 W\n0.750000 0.685353 0.441494 W\n0.250000 0.814647 0.941494 W\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.750000 0.068286 0.214976 O\n0.000780 0.145740 0.597712 O\n0.499220 0.145740 0.597712 O\n0.250000 0.231211 0.379356 O\n0.750000 0.268789 0.879356 O\n0.500780 0.354260 0.097712 O\n0.999220 0.354260 0.097712 O\n0.250000 0.431714 0.714976 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.750000 0.568286 0.285024 O\n0.000780 0.645740 0.902288 O\n0.499220 0.645740 0.902288 O\n0.250000 0.731211 0.120644 O\n0.750000 0.768789 0.620644 O\n0.500780 0.854260 0.402288 O\n0.999220 0.854260 0.402288 O\n0.250000 0.931714 0.785024 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-W",
"density": 5.330090596935675,
"density_atomic": 0.07464932332783897,
"volume": 428.6709989247316,
"volume_molar": 8.067240922670445,
"formula_full": "Ca8 W4 O20",
"formula_reduced": "Ca2WO5",
"formula_anonymous": "AB2C5",
"energy": -259.27287502,
"energy_per_atom": -8.102277344375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.78087502,
"band_gap": 2.7236,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.187000Z",
"spacegroup": 62
},
{
"id": "mp-614572",
"created_at": "2022-09-04T14:45:28.510108Z",
"structure_string": "Ca12 In4 P12\n1.0\n4.158868 0.000000 0.000000\n0.000000 12.121517 0.000000\n0.000000 0.000000 13.595124\nCa In P\n12 4 12\ndirect\n0.750000 0.846985 0.004407 Ca\n0.750000 0.767988 0.288803 Ca\n0.750000 0.346985 0.495593 Ca\n0.250000 0.653015 0.504407 Ca\n0.250000 0.153015 0.995593 Ca\n0.250000 0.434406 0.897291 Ca\n0.250000 0.934406 0.602709 Ca\n0.750000 0.565594 0.102709 Ca\n0.250000 0.232012 0.711197 Ca\n0.250000 0.732012 0.788803 Ca\n0.750000 0.065594 0.397291 Ca\n0.750000 0.267988 0.211197 Ca\n0.250000 0.448090 0.300294 In\n0.750000 0.051910 0.800294 In\n0.750000 0.551910 0.699706 In\n0.250000 0.948090 0.199706 In\n0.250000 0.948889 0.867349 P\n0.750000 0.551111 0.367349 P\n0.250000 0.246036 0.371910 P\n0.750000 0.253964 0.871910 P\n0.250000 0.395282 0.113467 P\n0.250000 0.895282 0.386533 P\n0.250000 0.746036 0.128090 P\n0.750000 0.604718 0.886533 P\n0.750000 0.753964 0.628090 P\n0.250000 0.448889 0.632651 P\n0.750000 0.104718 0.613467 P\n0.750000 0.051111 0.132651 P\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"In",
"P"
],
"chemical_system": "Ca-In-P",
"density": 3.178573626075391,
"density_atomic": 0.04085476784595569,
"volume": 685.354524729524,
"volume_molar": 14.740362208657482,
"formula_full": "Ca12 In4 P12",
"formula_reduced": "Ca3InP3",
"formula_anonymous": "AB3C3",
"energy": -126.76718964,
"energy_per_atom": -4.52739963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.76718964,
"band_gap": 0.9918000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.322000Z",
"spacegroup": 62
}
]
}