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=10393",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=10391",
"results": [
{
"id": "mp-5292",
"created_at": "2022-09-04T14:41:24.175504Z",
"structure_string": "Ca1 Si2 Ni2\n1.0\n-1.994171 1.994171 4.822124\n1.994171 -1.994171 4.822124\n1.994171 1.994171 -4.822124\nCa Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.629502 0.629502 0.000000 Si\n0.370498 0.370498 0.000000 Si\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Si",
"Ni"
],
"chemical_system": "Ca-Ni-Si",
"density": 4.624874698209226,
"density_atomic": 0.06518487641023511,
"volume": 76.70490879714112,
"volume_molar": 9.238555155186921,
"formula_full": "Ca1 Si2 Ni2",
"formula_reduced": "Ca(SiNi)2",
"formula_anonymous": "AB2C2",
"energy": -27.49991188,
"energy_per_atom": -5.499982376,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.64191188,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004305,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.013000Z",
"spacegroup": 139
},
{
"id": "mp-558939",
"created_at": "2022-09-04T14:41:24.191349Z",
"structure_string": "Na12 Mo4 H24 C24 O48\n1.0\n6.525144 0.000000 0.000000\n0.000000 14.179407 0.000000\n0.000000 0.000000 14.839757\nNa Mo H C O\n12 4 24 24 48\ndirect\n0.226818 0.279358 0.999684 Na\n0.226818 0.779358 0.500316 Na\n0.273182 0.779358 0.999684 Na\n0.773182 0.720642 0.000316 Na\n0.750000 0.576627 0.250000 Na\n0.273182 0.279358 0.500316 Na\n0.726818 0.720642 0.499684 Na\n0.250000 0.423373 0.750000 Na\n0.750000 0.076627 0.250000 Na\n0.773182 0.220642 0.499684 Na\n0.250000 0.923373 0.750000 Na\n0.726818 0.220642 0.000316 Na\n0.250000 0.436401 0.250000 Mo\n0.250000 0.936401 0.250000 Mo\n0.750000 0.063599 0.750000 Mo\n0.750000 0.563599 0.750000 Mo\n0.324219 0.574014 0.086927 H\n0.270216 0.570268 0.591297 H\n0.324219 0.074014 0.413073 H\n0.998688 0.754666 0.226089 H\n0.175781 0.574014 0.413073 H\n0.770216 0.429732 0.091297 H\n0.501312 0.754666 0.273911 H\n0.498688 0.245334 0.726089 H\n0.729784 0.429732 0.408703 H\n0.229784 0.070268 0.591297 H\n0.001312 0.245334 0.773911 H\n0.729784 0.929732 0.091297 H\n0.675781 0.925986 0.586927 H\n0.824219 0.425986 0.586927 H\n0.770216 0.929732 0.408703 H\n0.675781 0.425986 0.913073 H\n0.498688 0.745334 0.773911 H\n0.001312 0.745334 0.726089 H\n0.175781 0.074014 0.086927 H\n0.270216 0.070268 0.908703 H\n0.501312 0.254666 0.226089 H\n0.824219 0.925986 0.913073 H\n0.229784 0.570268 0.908703 H\n0.998688 0.254666 0.273911 H\n0.501413 0.261479 0.300685 C\n0.608601 0.910804 0.394106 C\n0.108601 0.089196 0.894106 C\n0.001413 0.238521 0.699315 C\n0.998587 0.761479 0.300685 C\n0.338362 0.587837 0.396118 C\n0.161638 0.087837 0.396118 C\n0.338362 0.087837 0.103882 C\n0.838362 0.912163 0.603882 C\n0.001413 0.738521 0.800685 C\n0.661638 0.912163 0.896118 C\n0.391399 0.589196 0.894106 C\n0.608601 0.410804 0.105894 C\n0.838362 0.412163 0.896118 C\n0.661638 0.412163 0.603882 C\n0.891399 0.910804 0.105894 C\n0.498587 0.238521 0.800685 C\n0.498587 0.738521 0.699315 C\n0.891399 0.410804 0.394106 C\n0.391399 0.089196 0.605894 C\n0.161638 0.587837 0.103882 C\n0.108601 0.589196 0.605894 C\n0.501413 0.761479 0.199315 C\n0.998587 0.261479 0.199315 C\n0.895194 0.204841 0.153408 O\n0.062800 0.145717 0.442070 O\n0.562800 0.854283 0.942070 O\n0.609370 0.171277 0.834053 O\n0.395194 0.295159 0.846592 O\n0.412177 0.542406 0.327741 O\n0.412177 0.042406 0.172259 O\n0.062800 0.645717 0.057930 O\n0.104806 0.795159 0.846592 O\n0.983743 0.855283 0.055166 O\n0.036464 0.549143 0.677553 O\n0.587823 0.457594 0.672259 O\n0.483743 0.644717 0.944834 O\n0.963536 0.450857 0.322447 O\n0.516257 0.355283 0.055166 O\n0.390630 0.828723 0.165947 O\n0.912177 0.457594 0.827741 O\n0.087823 0.542406 0.172259 O\n0.390630 0.328723 0.334053 O\n0.963536 0.950857 0.177553 O\n0.087823 0.042406 0.327741 O\n0.109370 0.828723 0.334053 O\n0.109370 0.328723 0.165947 O\n0.016257 0.144717 0.944834 O\n0.516257 0.855283 0.444834 O\n0.587823 0.957594 0.827741 O\n0.536464 0.950857 0.322447 O\n0.983743 0.355283 0.444834 O\n0.937200 0.854283 0.557930 O\n0.463536 0.549143 0.822447 O\n0.437200 0.145717 0.057930 O\n0.937200 0.354283 0.942070 O\n0.912177 0.957594 0.672259 O\n0.895194 0.704841 0.346592 O\n0.604806 0.704841 0.153408 O\n0.890630 0.671277 0.834053 O\n0.463536 0.049143 0.677553 O\n0.890630 0.171277 0.665947 O\n0.536464 0.450857 0.177553 O\n0.104806 0.295159 0.653408 O\n0.016257 0.644717 0.555166 O\n0.395194 0.795159 0.653408 O\n0.604806 0.204841 0.346592 O\n0.437200 0.645717 0.442070 O\n0.483743 0.144717 0.555166 O\n0.609370 0.671277 0.665947 O\n0.562800 0.354283 0.557930 O\n0.036464 0.049143 0.822447 O\n",
"nsites": 112,
"nelements": 5,
"elements": [
"Na",
"Mo",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mo-Na-O",
"density": 2.1044437041059116,
"density_atomic": 0.08157236697765591,
"volume": 1373.013977033163,
"volume_molar": 7.38257449566171,
"formula_full": "Na12 Mo4 H24 C24 O48",
"formula_reduced": "Na3MoH6(CO2)6",
"formula_anonymous": "AB3C6D6E12",
"energy": -762.82447075,
"energy_per_atom": -6.810932774553572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -717.04047075,
"band_gap": 3.8412,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.8850621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.925000Z",
"spacegroup": 56
},
{
"id": "mp-10234",
"created_at": "2022-09-04T14:41:17.280522Z",
"structure_string": "Sr8 B4 N8 F4\n1.0\n3.937081 0.000000 0.000000\n0.000000 9.930116 0.000000\n0.000000 0.000000 10.304542\nSr B N F\n8 4 8 4\ndirect\n0.250000 0.677418 0.020564 Sr\n0.750000 0.822582 0.520564 Sr\n0.250000 0.177418 0.479436 Sr\n0.750000 0.322582 0.979436 Sr\n0.250000 0.527577 0.661127 Sr\n0.750000 0.472423 0.338873 Sr\n0.250000 0.027577 0.838873 Sr\n0.750000 0.972423 0.161127 Sr\n0.250000 0.729315 0.327003 B\n0.750000 0.270685 0.672997 B\n0.250000 0.229315 0.172997 B\n0.750000 0.770685 0.827003 B\n0.250000 0.648212 0.433183 N\n0.750000 0.351788 0.566817 N\n0.250000 0.148212 0.066817 N\n0.750000 0.183743 0.772138 N\n0.250000 0.316257 0.272138 N\n0.750000 0.683743 0.727862 N\n0.250000 0.816257 0.227862 N\n0.750000 0.851788 0.933183 N\n0.750000 0.545588 0.101760 F\n0.750000 0.045588 0.398240 F\n0.250000 0.454412 0.898240 F\n0.250000 0.954412 0.601760 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"B",
"N",
"F"
],
"chemical_system": "B-F-N-Sr",
"density": 3.8425956704927504,
"density_atomic": 0.05957360428625662,
"volume": 402.8629841612034,
"volume_molar": 10.108739990051738,
"formula_full": "Sr8 B4 N8 F4",
"formula_reduced": "Sr2BN2F",
"formula_anonymous": "ABC2D2",
"energy": -163.17656007,
"energy_per_atom": -6.799023336249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.44056007,
"band_gap": 2.5675,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.543000Z",
"spacegroup": 62
},
{
"id": "mp-1102002",
"created_at": "2022-09-04T14:41:22.653265Z",
"structure_string": "Fe4 Te8\n1.0\n6.271326 0.000000 0.000000\n0.000000 6.271326 0.000000\n0.000000 0.000000 6.271326\nFe Te\n4 8\ndirect\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.131929 0.868071 0.368071 Te\n0.868071 0.368071 0.131929 Te\n0.368071 0.131929 0.868071 Te\n0.631929 0.631929 0.631929 Te\n0.868071 0.131929 0.631929 Te\n0.131929 0.631929 0.868071 Te\n0.631929 0.868071 0.131929 Te\n0.368071 0.368071 0.368071 Te\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Fe",
"Te"
],
"chemical_system": "Fe-Te",
"density": 8.37633777527816,
"density_atomic": 0.04865227071979539,
"volume": 246.64830279170303,
"volume_molar": 12.377923313556138,
"formula_full": "Fe4 Te8",
"formula_reduced": "FeTe2",
"formula_anonymous": "AB2",
"energy": -64.03155652,
"energy_per_atom": -5.335963043333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.65555651999999,
"band_gap": 0.2617000000000011,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.336000Z",
"spacegroup": 205
},
{
"id": "mp-1203870",
"created_at": "2022-09-04T14:41:22.665012Z",
"structure_string": "Co2 H24 C16 S4 N12 O4\n1.0\n-8.144524 0.000000 1.011068\n0.118254 0.000000 -9.624602\n0.000000 -10.379504 0.000000\nCo H C S N O\n2 24 16 4 12 4\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.770712 0.050793 0.710966 H\n0.270712 0.550793 0.789034 H\n0.229288 0.949207 0.289034 H\n0.729288 0.449207 0.210966 H\n0.907069 0.936147 0.648360 H\n0.407069 0.436147 0.851640 H\n0.092931 0.063853 0.351640 H\n0.592931 0.563853 0.148360 H\n0.974332 0.056381 0.777935 H\n0.474332 0.556381 0.722065 H\n0.025668 0.943619 0.222065 H\n0.525668 0.443619 0.277935 H\n0.948737 0.716800 0.967425 H\n0.448737 0.216800 0.532575 H\n0.051263 0.283200 0.032575 H\n0.551263 0.783200 0.467425 H\n0.064729 0.885091 0.926123 H\n0.564729 0.385091 0.573877 H\n0.935271 0.114909 0.073877 H\n0.435271 0.614909 0.426123 H\n0.019731 0.748062 0.805937 H\n0.519731 0.248062 0.694063 H\n0.980269 0.251938 0.194063 H\n0.480269 0.751938 0.305937 H\n0.641013 0.055238 0.293918 C\n0.141013 0.555238 0.206082 C\n0.358987 0.944762 0.706082 C\n0.858987 0.444762 0.793918 C\n0.810276 0.191644 0.432405 C\n0.310276 0.691644 0.067595 C\n0.189724 0.808356 0.567595 C\n0.689724 0.308356 0.932405 C\n0.869654 0.989446 0.734811 C\n0.369654 0.489446 0.765189 C\n0.130346 0.010554 0.265189 C\n0.630346 0.510554 0.234811 C\n0.975624 0.796914 0.892478 C\n0.475624 0.296914 0.607522 C\n0.024376 0.203086 0.107522 C\n0.524376 0.703086 0.392478 C\n0.785495 0.858353 0.849791 S\n0.285495 0.358353 0.650209 S\n0.214505 0.141647 0.150209 S\n0.714505 0.641647 0.349791 S\n0.565532 0.025212 0.199006 N\n0.065532 0.525212 0.300994 N\n0.434468 0.974788 0.800994 N\n0.934468 0.474788 0.699006 N\n0.898513 0.291029 0.467780 N\n0.398513 0.791029 0.032220 N\n0.101487 0.708971 0.532220 N\n0.601487 0.208971 0.967780 N\n0.716958 0.075907 0.403587 N\n0.216958 0.575907 0.096413 N\n0.283042 0.924093 0.596413 N\n0.783042 0.424093 0.903587 N\n0.740695 0.940066 0.968243 O\n0.240695 0.440066 0.531757 O\n0.259305 0.059934 0.031757 O\n0.759305 0.559934 0.468243 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-S",
"density": 1.419712962146687,
"density_atomic": 0.07631844721881521,
"volume": 812.3855012699314,
"volume_molar": 7.8908061935978795,
"formula_full": "Co2 H24 C16 S4 N12 O4",
"formula_reduced": "CoH12C8S2(N3O)2",
"formula_anonymous": "AB2C2D6E8F12",
"energy": -389.34787148,
"energy_per_atom": -6.279804378709677,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.99187148,
"band_gap": 2.1355,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999646,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.989000Z",
"spacegroup": 14
},
{
"id": "mp-1078162",
"created_at": "2022-09-04T14:41:24.192675Z",
"structure_string": "Fe1 Rh2 Se4\n1.0\n1.869846 6.258892 0.000000\n-1.869846 6.258892 0.000000\n0.000000 3.297582 5.580727\nFe Rh Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.262743 0.262743 0.719870 Rh\n0.737257 0.737257 0.280130 Rh\n0.366543 0.366543 0.975280 Se\n0.633457 0.633457 0.024720 Se\n0.118808 0.118808 0.554209 Se\n0.881192 0.881192 0.445791 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Fe",
"Rh",
"Se"
],
"chemical_system": "Fe-Rh-Se",
"density": 7.341317497951297,
"density_atomic": 0.05358879221025658,
"volume": 130.62432854495722,
"volume_molar": 11.237687045403119,
"formula_full": "Fe1 Rh2 Se4",
"formula_reduced": "Fe(RhSe2)2",
"formula_anonymous": "AB2C4",
"energy": -41.32952318,
"energy_per_atom": -5.904217597142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.44152318,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6646898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.881000Z",
"spacegroup": 12
},
{
"id": "mp-1358",
"created_at": "2022-09-04T14:41:27.274287Z",
"structure_string": "Dy2 Ir4\n1.0\n0.000000 3.791292 3.791292\n3.791292 0.000000 3.791292\n3.791292 3.791292 0.000000\nDy Ir\n2 4\ndirect\n0.750000 0.750000 0.750000 Dy\n0.500000 0.500000 0.500000 Dy\n0.125000 0.625000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.625000 0.125000 0.125000 Ir\n0.125000 0.125000 0.125000 Ir\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Dy",
"Ir"
],
"chemical_system": "Dy-Ir",
"density": 16.665652272795906,
"density_atomic": 0.05505028241726103,
"volume": 108.99126646657672,
"volume_molar": 10.939345804539883,
"formula_full": "Dy2 Ir4",
"formula_reduced": "DyIr2",
"formula_anonymous": "AB2",
"energy": -49.53725055,
"energy_per_atom": -8.256208425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.53725055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067692,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.029000Z",
"spacegroup": 227
},
{
"id": "mp-1197999",
"created_at": "2022-09-04T14:41:23.542171Z",
"structure_string": "K4 B20 H8 O36\n1.0\n-6.996756 0.000000 3.918648\n0.000000 -9.139904 0.000000\n6.814174 0.000000 8.590581\nK B H O\n4 20 8 36\ndirect\n0.882197 0.425725 0.240402 K\n0.617803 0.925725 0.259598 K\n0.117803 0.574275 0.759598 K\n0.382197 0.074275 0.740402 K\n0.386577 0.155481 0.423689 B\n0.113423 0.655481 0.076311 B\n0.613423 0.844519 0.576311 B\n0.886577 0.344519 0.923689 B\n0.583033 0.354027 0.470892 B\n0.916967 0.854027 0.029108 B\n0.416967 0.645973 0.529108 B\n0.083033 0.145973 0.970892 B\n0.511361 0.258746 0.034288 B\n0.988639 0.758746 0.465712 B\n0.488639 0.741254 0.965712 B\n0.011361 0.241254 0.534288 B\n0.475908 0.296916 0.252725 B\n0.024092 0.796916 0.247275 B\n0.524092 0.703084 0.747275 B\n0.975908 0.203084 0.752725 B\n0.190988 0.935965 0.419668 B\n0.309012 0.435965 0.080332 B\n0.809012 0.064035 0.580332 B\n0.690988 0.564035 0.919668 B\n0.675828 0.123099 0.970506 H\n0.824172 0.623099 0.529494 H\n0.324172 0.876901 0.029494 H\n0.175828 0.376901 0.470506 H\n0.667799 0.436716 0.641330 H\n0.832201 0.936716 0.858670 H\n0.332201 0.563284 0.358670 H\n0.167799 0.063284 0.141330 H\n0.599239 0.365556 0.349661 O\n0.900761 0.865556 0.150339 O\n0.400761 0.634444 0.650339 O\n0.099239 0.134444 0.849661 O\n0.386796 0.172738 0.301460 O\n0.113204 0.672738 0.198540 O\n0.613204 0.827262 0.698540 O\n0.886796 0.327262 0.801460 O\n0.478846 0.247562 0.512041 O\n0.021154 0.747562 0.987959 O\n0.521154 0.752438 0.487959 O\n0.978846 0.252438 0.012041 O\n0.378685 0.354120 0.993252 O\n0.121315 0.854120 0.506748 O\n0.621315 0.645880 0.006748 O\n0.878685 0.145880 0.493252 O\n0.303158 0.042371 0.472952 O\n0.196842 0.542371 0.027048 O\n0.696842 0.957629 0.527048 O\n0.803158 0.457629 0.972952 O\n0.567873 0.236710 0.156619 O\n0.932127 0.736710 0.343381 O\n0.432127 0.763290 0.843381 O\n0.067873 0.263290 0.656619 O\n0.582562 0.190722 0.942379 O\n0.917438 0.690722 0.557621 O\n0.417438 0.809278 0.057621 O\n0.082562 0.309278 0.442379 O\n0.350004 0.410867 0.202777 O\n0.149996 0.910867 0.297223 O\n0.649996 0.589133 0.797223 O\n0.850004 0.089133 0.702777 O\n0.676965 0.447814 0.553522 O\n0.823035 0.947814 0.946478 O\n0.323035 0.552186 0.446478 O\n0.176965 0.052186 0.053522 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"O"
],
"chemical_system": "B-H-K-O",
"density": 2.002167322850908,
"density_atomic": 0.08570472862011291,
"volume": 793.421799413317,
"volume_molar": 7.0266143501757075,
"formula_full": "K4 B20 H8 O36",
"formula_reduced": "KB5H2O9",
"formula_anonymous": "AB2C5D9",
"energy": -517.44404481,
"energy_per_atom": -7.6094712472058825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.71204481,
"band_gap": 5.7167,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.835000Z",
"spacegroup": 14
},
{
"id": "mp-6094",
"created_at": "2022-09-04T14:41:22.687923Z",
"structure_string": "Ca4 Mg2 Si4 O14\n1.0\n7.907896 0.000000 0.000000\n0.000000 7.907896 0.000000\n0.000000 0.000000 5.053024\nCa Mg Si O\n4 2 4 14\ndirect\n0.169946 0.330054 0.497281 Ca\n0.330054 0.830054 0.502719 Ca\n0.669946 0.169946 0.502719 Ca\n0.830054 0.669946 0.497281 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.640869 0.859131 0.069277 Si\n0.140869 0.640869 0.930723 Si\n0.359131 0.140869 0.069277 Si\n0.859131 0.359131 0.930723 Si\n0.684844 0.417991 0.780903 O\n0.315156 0.582009 0.780903 O\n0.417991 0.315156 0.219097 O\n0.582009 0.684844 0.219097 O\n0.917991 0.184844 0.780903 O\n0.815156 0.917991 0.219097 O\n0.184844 0.082009 0.219097 O\n0.082009 0.815156 0.780903 O\n0.857257 0.357257 0.250537 O\n0.642743 0.857257 0.749463 O\n0.000000 0.500000 0.813508 O\n0.500000 0.000000 0.186492 O\n0.142743 0.642743 0.250537 O\n0.357257 0.142743 0.749463 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ca-Mg-O-Si",
"density": 2.8653387490630196,
"density_atomic": 0.07595178457033191,
"volume": 315.9899419845207,
"volume_molar": 7.928899622395907,
"formula_full": "Ca4 Mg2 Si4 O14",
"formula_reduced": "Ca2MgSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -183.24732805,
"energy_per_atom": -7.635305335416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.62932805,
"band_gap": 4.5952,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001024,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.857000Z",
"spacegroup": 113
},
{
"id": "mp-583581",
"created_at": "2022-09-04T14:41:17.328539Z",
"structure_string": "W8 N4 Cl36\n1.0\n17.304039 0.000000 0.000000\n0.000000 9.128375 0.000000\n0.000000 9.120077 9.174336\nW N Cl\n8 4 36\ndirect\n0.191290 0.188093 0.460862 W\n0.308710 0.188093 0.960862 W\n0.691290 0.811907 0.039138 W\n0.907124 0.818126 0.041366 W\n0.092876 0.181874 0.958634 W\n0.592876 0.818126 0.541366 W\n0.808710 0.811907 0.539138 W\n0.407124 0.181874 0.458634 W\n0.694354 0.817449 0.541429 N\n0.194354 0.182551 0.958571 N\n0.305646 0.182551 0.458571 N\n0.805646 0.817449 0.041429 N\n0.808712 0.119204 0.476755 Cl\n0.441884 0.198724 0.964322 Cl\n0.569158 0.513021 0.609481 Cl\n0.430842 0.486979 0.390519 Cl\n0.058116 0.198724 0.464322 Cl\n0.192033 0.366892 0.217398 Cl\n0.198365 0.006361 0.704596 Cl\n0.191288 0.880796 0.523245 Cl\n0.797298 0.504764 0.602610 Cl\n0.075533 0.859164 0.030830 Cl\n0.297298 0.495236 0.897390 Cl\n0.202702 0.495236 0.397390 Cl\n0.574936 0.996776 0.300266 Cl\n0.692033 0.633108 0.282602 Cl\n0.307967 0.366892 0.717398 Cl\n0.574315 0.658199 0.778096 Cl\n0.698365 0.993639 0.795404 Cl\n0.925064 0.996776 0.800266 Cl\n0.575533 0.140836 0.469170 Cl\n0.925685 0.658199 0.278096 Cl\n0.425685 0.341801 0.221904 Cl\n0.069158 0.486979 0.890519 Cl\n0.702702 0.504764 0.102610 Cl\n0.424467 0.859164 0.530830 Cl\n0.558116 0.801276 0.035678 Cl\n0.941884 0.801276 0.535678 Cl\n0.801635 0.993639 0.295404 Cl\n0.691288 0.119204 0.976755 Cl\n0.807967 0.633108 0.782602 Cl\n0.425064 0.003224 0.699734 Cl\n0.074315 0.341801 0.721904 Cl\n0.074936 0.003224 0.199734 Cl\n0.924467 0.140836 0.969170 Cl\n0.308712 0.880796 0.023245 Cl\n0.301635 0.006361 0.204596 Cl\n0.930842 0.513021 0.109481 Cl\n",
"nsites": 48,
"nelements": 3,
"elements": [
"W",
"N",
"Cl"
],
"chemical_system": "Cl-N-W",
"density": 3.211922709375643,
"density_atomic": 0.033122692866856714,
"volume": 1449.157536585132,
"volume_molar": 18.181313893188573,
"formula_full": "W8 N4 Cl36",
"formula_reduced": "W2NCl9",
"formula_anonymous": "AB2C9",
"energy": -266.63630279,
"energy_per_atom": -5.554922974791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.08830279,
"band_gap": 1.6899,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006468,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.649000Z",
"spacegroup": 14
},
{
"id": "mp-647533",
"created_at": "2022-09-04T14:41:27.498102Z",
"structure_string": "Sb8 O20\n1.0\n0.000000 5.546935 5.546935\n5.546935 0.000000 5.546935\n5.546935 5.546935 0.000000\nSb O\n8 20\ndirect\n0.880090 0.880090 0.359729 Sb\n0.369910 0.890271 0.369910 Sb\n0.359729 0.880090 0.880090 Sb\n0.880090 0.880090 0.880090 Sb\n0.369910 0.369910 0.890271 Sb\n0.880090 0.359729 0.880090 Sb\n0.890271 0.369910 0.369910 Sb\n0.369910 0.369910 0.369910 Sb\n0.315148 0.315148 0.684852 O\n0.125000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n0.565148 0.934852 0.934852 O\n0.315148 0.684852 0.684852 O\n0.684852 0.684852 0.315148 O\n0.315148 0.684852 0.315148 O\n0.625000 0.125000 0.125000 O\n0.125000 0.625000 0.125000 O\n0.684852 0.315148 0.315148 O\n0.565148 0.934852 0.565148 O\n0.934852 0.565148 0.565148 O\n0.125000 0.625000 0.625000 O\n0.125000 0.125000 0.125000 O\n0.934852 0.565148 0.934852 O\n0.934852 0.934852 0.565148 O\n0.565148 0.565148 0.934852 O\n0.684852 0.315148 0.684852 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.625000 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Sb",
"O"
],
"chemical_system": "O-Sb",
"density": 6.2953078049972815,
"density_atomic": 0.08202926220144569,
"volume": 341.341604795106,
"volume_molar": 7.341454254715782,
"formula_full": "Sb8 O20",
"formula_reduced": "Sb2O5",
"formula_anonymous": "A2B5",
"energy": -150.45095659,
"energy_per_atom": -5.373248449642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.71095659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0197477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.185000Z",
"spacegroup": 227
},
{
"id": "mp-1197305",
"created_at": "2022-09-04T14:41:23.527572Z",
"structure_string": "Tb8 In10 S26\n1.0\n3.888053 0.000000 0.000000\n0.000000 11.898611 0.000000\n0.000000 0.000000 21.487639\nTb In S\n8 10 26\ndirect\n0.000000 0.670534 0.340507 Tb\n0.000000 0.329466 0.659493 Tb\n0.000000 0.829466 0.840507 Tb\n0.000000 0.170534 0.159493 Tb\n0.000000 0.514932 0.170801 Tb\n0.000000 0.485068 0.829199 Tb\n0.000000 0.985068 0.670801 Tb\n0.000000 0.014932 0.329199 Tb\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.844715 0.492982 In\n0.500000 0.155285 0.507018 In\n0.500000 0.655285 0.992982 In\n0.500000 0.344715 0.007018 In\n0.500000 0.844291 0.170788 In\n0.500000 0.155709 0.829212 In\n0.500000 0.655709 0.670788 In\n0.500000 0.344291 0.329212 In\n0.500000 0.847892 0.366131 S\n0.500000 0.152108 0.633869 S\n0.500000 0.652108 0.866131 S\n0.500000 0.347892 0.133869 S\n0.500000 0.579237 0.260489 S\n0.500000 0.420763 0.739511 S\n0.500000 0.920763 0.760489 S\n0.500000 0.079237 0.239511 S\n0.500000 0.505127 0.405559 S\n0.500000 0.494873 0.594441 S\n0.500000 0.994873 0.905559 S\n0.500000 0.005127 0.094441 S\n0.000000 0.703179 0.473882 S\n0.000000 0.296821 0.526118 S\n0.000000 0.796821 0.973882 S\n0.000000 0.203179 0.026118 S\n0.000000 0.832261 0.242405 S\n0.000000 0.167739 0.757595 S\n0.000000 0.667739 0.742405 S\n0.000000 0.332261 0.257595 S\n0.500000 0.656603 0.114696 S\n0.500000 0.343397 0.885304 S\n0.500000 0.843397 0.614696 S\n0.500000 0.156603 0.385304 S\n0.000000 0.000000 0.500000 S\n0.000000 0.500000 0.000000 S\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Tb",
"In",
"S"
],
"chemical_system": "In-S-Tb",
"density": 5.434410462902936,
"density_atomic": 0.04426245870703583,
"volume": 994.0703992796019,
"volume_molar": 13.605526976843558,
"formula_full": "Tb8 In10 S26",
"formula_reduced": "Tb4In5S13",
"formula_anonymous": "A4B5C13",
"energy": -237.60297729,
"energy_per_atom": -5.400067665681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.52497729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002826,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.178000Z",
"spacegroup": 55
}
]
}