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=84",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=82",
"results": [
{
"id": "mp-14722",
"created_at": "2022-09-04T14:41:12.983746Z",
"structure_string": "Na8 Sr8 Al8 F48\n1.0\n5.404006 0.000000 0.000000\n0.000000 9.529991 0.000000\n0.000000 0.000000 18.612336\nNa Sr Al F\n8 8 8 48\ndirect\n0.255571 0.868149 0.313161 Na\n0.744429 0.368149 0.686839 Na\n0.244429 0.868149 0.813161 Na\n0.755571 0.368149 0.186839 Na\n0.760158 0.772584 0.433373 Na\n0.239842 0.272584 0.566627 Na\n0.739842 0.772584 0.933373 Na\n0.260158 0.272584 0.066627 Na\n0.247984 0.639910 0.132729 Sr\n0.752016 0.139910 0.867271 Sr\n0.252016 0.639910 0.632729 Sr\n0.747984 0.139910 0.367271 Sr\n0.248753 0.502473 0.383716 Sr\n0.751247 0.002473 0.616284 Sr\n0.251247 0.502473 0.883716 Sr\n0.748753 0.002473 0.116284 Sr\n0.241290 0.899195 0.993351 Al\n0.758710 0.399195 0.006649 Al\n0.258710 0.899195 0.493351 Al\n0.741290 0.399195 0.506649 Al\n0.751856 0.741348 0.254702 Al\n0.248144 0.241348 0.745297 Al\n0.748144 0.741348 0.754703 Al\n0.251856 0.241348 0.245298 Al\n0.467881 0.174167 0.179187 F\n0.532119 0.674167 0.820813 F\n0.032119 0.174167 0.679187 F\n0.967881 0.674167 0.320813 F\n0.551510 0.463106 0.076320 F\n0.448490 0.963106 0.923680 F\n0.948490 0.463106 0.576320 F\n0.051510 0.963106 0.423680 F\n0.986376 0.149239 0.207846 F\n0.013624 0.649239 0.792154 F\n0.513624 0.149239 0.707846 F\n0.486376 0.649239 0.292154 F\n0.330941 0.749307 0.433184 F\n0.669059 0.249307 0.566816 F\n0.169059 0.749307 0.933184 F\n0.830941 0.249307 0.066816 F\n0.313957 0.101330 0.308491 F\n0.320582 0.040122 0.054510 F\n0.686043 0.601330 0.691509 F\n0.813957 0.601330 0.191509 F\n0.529085 0.993673 0.460078 F\n0.470915 0.493673 0.539922 F\n0.970915 0.993673 0.960078 F\n0.029085 0.493673 0.039922 F\n0.001780 0.839496 0.211173 F\n0.998220 0.339496 0.788827 F\n0.498219 0.839496 0.711173 F\n0.501780 0.339496 0.288827 F\n0.195268 0.390723 0.184084 F\n0.804732 0.890723 0.815916 F\n0.304732 0.390723 0.684084 F\n0.695268 0.890723 0.315916 F\n0.532916 0.821895 0.189893 F\n0.467084 0.321895 0.810107 F\n0.967084 0.821895 0.689893 F\n0.032916 0.321895 0.310107 F\n0.029345 0.822490 0.060842 F\n0.970655 0.322490 0.939158 F\n0.470655 0.822490 0.560842 F\n0.529345 0.322490 0.439158 F\n0.990185 0.296991 0.464672 F\n0.009815 0.796991 0.535328 F\n0.509815 0.296991 0.964672 F\n0.490185 0.796991 0.035328 F\n0.820582 0.540122 0.445490 F\n0.179418 0.040122 0.554510 F\n0.679418 0.540122 0.945490 F\n0.186043 0.101330 0.808491 F\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Al",
"F"
],
"chemical_system": "Al-F-Na-Sr",
"density": 3.4866550395093996,
"density_atomic": 0.07511441674403267,
"volume": 958.5376965031138,
"volume_molar": 8.01729018348321,
"formula_full": "Na8 Sr8 Al8 F48",
"formula_reduced": "NaSrAlF6",
"formula_anonymous": "ABCD6",
"energy": -421.53787948,
"energy_per_atom": -5.854692770555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.36187948,
"band_gap": 6.9467,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.085000Z",
"spacegroup": 33
},
{
"id": "mp-568937",
"created_at": "2022-09-04T14:41:23.378631Z",
"structure_string": "Cs6 Y4 Br18\n1.0\n7.824759 -6.999887 0.000000\n7.824759 6.999887 0.000000\n1.562787 0.000000 10.381858\nCs Y Br\n6 4 18\ndirect\n0.089679 0.750000 0.410321 Cs\n0.750000 0.410321 0.089679 Cs\n0.250000 0.589679 0.910321 Cs\n0.410321 0.089679 0.750000 Cs\n0.910321 0.250000 0.589679 Cs\n0.589679 0.910321 0.250000 Cs\n0.348131 0.348131 0.348131 Y\n0.651869 0.651869 0.651869 Y\n0.848131 0.848131 0.848131 Y\n0.151869 0.151869 0.151869 Y\n0.264655 0.920006 0.081507 Br\n0.735345 0.079994 0.918493 Br\n0.903837 0.596163 0.750000 Br\n0.079994 0.918493 0.735345 Br\n0.596163 0.750000 0.903837 Br\n0.418493 0.579994 0.235345 Br\n0.250000 0.096163 0.403837 Br\n0.920006 0.081507 0.264655 Br\n0.581507 0.420006 0.764655 Br\n0.081507 0.264655 0.920006 Br\n0.918493 0.735345 0.079994 Br\n0.420006 0.764655 0.581507 Br\n0.235345 0.418493 0.579994 Br\n0.750000 0.903837 0.596163 Br\n0.096163 0.403837 0.250000 Br\n0.764655 0.581507 0.420006 Br\n0.403837 0.250000 0.096163 Br\n0.579994 0.235345 0.418493 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Y",
"Br"
],
"chemical_system": "Br-Cs-Y",
"density": 3.7835930955019634,
"density_atomic": 0.024620164579110267,
"volume": 1137.279156279786,
"volume_molar": 24.46019700903896,
"formula_full": "Cs6 Y4 Br18",
"formula_reduced": "Cs3Y2Br9",
"formula_anonymous": "A2B3C9",
"energy": -123.7949887,
"energy_per_atom": -4.421249596428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.1829887,
"band_gap": 4.0444,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.99e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.301000Z",
"spacegroup": 167
},
{
"id": "mp-1199194",
"created_at": "2022-09-04T14:41:22.033699Z",
"structure_string": "Co4 H16 S4 N8 O16\n1.0\n6.570371 0.000000 0.000000\n0.000000 7.713937 0.000000\n0.000000 0.000000 8.969124\nCo H S N O\n4 16 4 8 16\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.303253 0.380655 0.673954 H\n0.196747 0.119345 0.673954 H\n0.803253 0.619345 0.826046 H\n0.696747 0.880655 0.826046 H\n0.696747 0.619345 0.326046 H\n0.803253 0.880655 0.326046 H\n0.196747 0.380655 0.173954 H\n0.303253 0.119345 0.173954 H\n0.372943 0.374487 0.497888 H\n0.127057 0.125513 0.497888 H\n0.872943 0.625513 0.002112 H\n0.627057 0.874487 0.002112 H\n0.627057 0.625513 0.502112 H\n0.872943 0.874487 0.502112 H\n0.127057 0.374487 0.997888 H\n0.372943 0.125513 0.997888 H\n0.750000 0.250000 0.757680 S\n0.250000 0.750000 0.742320 S\n0.250000 0.750000 0.242320 S\n0.750000 0.250000 0.257680 S\n0.255860 0.344587 0.569338 N\n0.244140 0.155413 0.569338 N\n0.755860 0.655413 0.930662 N\n0.744140 0.844587 0.930662 N\n0.744140 0.655413 0.430662 N\n0.755860 0.844587 0.430662 N\n0.244140 0.344587 0.069338 N\n0.255860 0.155413 0.069338 N\n0.930857 0.208351 0.852424 O\n0.569143 0.291649 0.852424 O\n0.430857 0.791649 0.647576 O\n0.069143 0.708351 0.647576 O\n0.069143 0.791649 0.147576 O\n0.430857 0.708351 0.147576 O\n0.569143 0.208351 0.352424 O\n0.930857 0.291649 0.352424 O\n0.797431 0.404252 0.664300 O\n0.702569 0.095748 0.664300 O\n0.297431 0.595748 0.835700 O\n0.202569 0.904252 0.835700 O\n0.202569 0.595748 0.335700 O\n0.297431 0.904252 0.335700 O\n0.702569 0.404252 0.164300 O\n0.797431 0.095748 0.164300 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Co",
"H",
"S",
"N",
"O"
],
"chemical_system": "Co-H-N-O-S",
"density": 2.732938074720513,
"density_atomic": 0.10559059290528906,
"volume": 454.5859501239307,
"volume_molar": 5.703292873259687,
"formula_full": "Co4 H16 S4 N8 O16",
"formula_reduced": "CoH4S(NO2)2",
"formula_anonymous": "ABC2D4E4",
"energy": -295.07529652,
"energy_per_atom": -6.147402010833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.64329652,
"band_gap": 1.8879,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9997165,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.551000Z",
"spacegroup": 56
},
{
"id": "mp-29331",
"created_at": "2022-09-04T14:41:15.067192Z",
"structure_string": "K2 H6 F8\n1.0\n4.664166 -3.739885 0.000000\n4.664166 3.739885 0.000000\n1.665399 0.000000 5.741744\nK H F\n2 6 8\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.250000 0.437967 0.062033 H\n0.062033 0.250000 0.437967 H\n0.937967 0.750000 0.562033 H\n0.562033 0.937967 0.750000 H\n0.437967 0.062033 0.250000 H\n0.750000 0.562033 0.937967 H\n0.071845 0.750000 0.428155 F\n0.571845 0.928155 0.250000 F\n0.928155 0.250000 0.571845 F\n0.250000 0.571845 0.928155 F\n0.250000 0.250000 0.250000 F\n0.750000 0.750000 0.750000 F\n0.750000 0.428155 0.071845 F\n0.428155 0.071845 0.750000 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"H",
"F"
],
"chemical_system": "F-H-K",
"density": 1.9583069901023868,
"density_atomic": 0.0798755598103624,
"volume": 200.31158514552646,
"volume_molar": 7.539403510031784,
"formula_full": "K2 H6 F8",
"formula_reduced": "KH3F4",
"formula_anonymous": "AB3C4",
"energy": -72.95972114,
"energy_per_atom": -4.55998257125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.26372114,
"band_gap": 7.3743,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.641000Z",
"spacegroup": 167
},
{
"id": "mp-1027036",
"created_at": "2022-09-04T14:41:14.655933Z",
"structure_string": "Te6 Mo1 W3 S2\n1.0\n1.728688 -2.994176 0.000000\n1.728688 2.994176 0.000000\n0.000000 0.000000 39.428291\nTe Mo W S\n6 1 3 2\ndirect\n0.000000 0.000000 0.328890 Te\n0.000000 0.000000 0.704702 Te\n0.333333 0.666667 0.422522 Te\n0.333333 0.666667 0.516780 Te\n0.000000 0.000000 0.234585 Te\n0.000000 0.000000 0.610424 Te\n0.000000 0.000000 0.093955 Mo\n0.000000 0.000000 0.469669 W\n0.333333 0.666667 0.281757 W\n0.333333 0.666667 0.657582 W\n0.333333 0.666667 0.056128 S\n0.333333 0.666667 0.131755 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 6.009710690008735,
"density_atomic": 0.029400137055855733,
"volume": 408.1613625542578,
"volume_molar": 20.483376484126115,
"formula_full": "Te6 Mo1 W3 S2",
"formula_reduced": "Te6MoW3S2",
"formula_anonymous": "AB2C3D6",
"energy": -82.98437544,
"energy_per_atom": -6.915364619999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.44637544,
"band_gap": 0.0545999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.014267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.423000Z",
"spacegroup": 156
},
{
"id": "mp-1188899",
"created_at": "2022-09-04T14:41:22.559329Z",
"structure_string": "Mg1 H4 Cl2 O10\n1.0\n0.000000 5.298424 0.000000\n1.735911 0.000000 -5.251129\n-7.333861 -2.649212 0.000000\nMg H Cl O\n1 4 2 10\ndirect\n0.000000 0.500000 0.000000 Mg\n0.311112 0.421657 0.325375 H\n0.014263 0.421657 0.325375 H\n0.688888 0.578343 0.674625 H\n0.985737 0.578343 0.674625 H\n0.621000 0.829067 0.241999 Cl\n0.379000 0.170933 0.758001 Cl\n0.878557 0.607737 0.757114 O\n0.121443 0.392263 0.242886 O\n0.321466 0.907444 0.642932 O\n0.678534 0.092556 0.357068 O\n0.335233 0.778090 0.117289 O\n0.782056 0.778090 0.117289 O\n0.664767 0.221910 0.882711 O\n0.217944 0.221910 0.882711 O\n0.319421 0.339080 0.638842 O\n0.680579 0.660920 0.361158 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Mg",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mg-O",
"density": 2.10966555119125,
"density_atomic": 0.08331378214771001,
"volume": 204.04787253398345,
"volume_molar": 7.228264765754036,
"formula_full": "Mg1 H4 Cl2 O10",
"formula_reduced": "MgH4(ClO5)2",
"formula_anonymous": "AB2C4D10",
"energy": -86.25901996,
"energy_per_atom": -5.074059997647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.38901996,
"band_gap": 5.113,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0137925,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.361000Z",
"spacegroup": 12
},
{
"id": "mp-1195744",
"created_at": "2022-09-04T14:41:15.099241Z",
"structure_string": "Ba2 Er4 Si6 O20\n1.0\n12.257871 0.000000 0.000000\n0.000000 5.422680 0.000000\n0.000000 1.947601 6.602428\nBa Er Si O\n2 4 6 20\ndirect\n0.250000 0.239055 0.019168 Ba\n0.750000 0.760945 0.980832 Ba\n0.099173 0.841820 0.684240 Er\n0.599173 0.158180 0.315760 Er\n0.900827 0.158180 0.315760 Er\n0.400827 0.841820 0.684240 Er\n0.250000 0.418600 0.488976 Si\n0.750000 0.581400 0.511024 Si\n0.061276 0.695856 0.213608 Si\n0.561276 0.304144 0.786392 Si\n0.938724 0.304144 0.786392 Si\n0.438724 0.695856 0.213608 Si\n0.250000 0.633543 0.613030 O\n0.750000 0.366457 0.386970 O\n0.250000 0.122968 0.634935 O\n0.750000 0.877032 0.365065 O\n0.142759 0.451740 0.338890 O\n0.642759 0.548260 0.661110 O\n0.857241 0.548260 0.661110 O\n0.357241 0.451740 0.338890 O\n0.944967 0.564228 0.191938 O\n0.444967 0.435772 0.808062 O\n0.055033 0.435772 0.808062 O\n0.555033 0.564228 0.191938 O\n0.122890 0.835182 0.001413 O\n0.622890 0.164818 0.998587 O\n0.877110 0.164818 0.998587 O\n0.377110 0.835182 0.001413 O\n0.050373 0.899685 0.351940 O\n0.550373 0.100315 0.648060 O\n0.949627 0.100315 0.648060 O\n0.449627 0.899685 0.351940 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Er",
"Si",
"O"
],
"chemical_system": "Ba-Er-O-Si",
"density": 5.418977407540887,
"density_atomic": 0.07291506729981946,
"volume": 438.8667690371758,
"volume_molar": 8.259117056338381,
"formula_full": "Ba2 Er4 Si6 O20",
"formula_reduced": "BaEr2Si3O10",
"formula_anonymous": "AB2C3D10",
"energy": -269.37856087,
"energy_per_atom": -8.4180800271875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.63856087,
"band_gap": 4.8348,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013554,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.625000Z",
"spacegroup": 11
},
{
"id": "mp-1244685",
"created_at": "2022-09-04T14:41:12.999300Z",
"structure_string": "Ca2 Ti2 Mn2 P6 O24\n1.0\n8.941043 -0.057484 -0.052528\n4.672034 7.473141 -0.024938\n4.662333 2.565268 7.048463\nCa Ti Mn P O\n2 2 2 6 24\ndirect\n0.997353 0.998671 0.998013 Ca\n0.497110 0.499243 0.497487 Ca\n0.147930 0.145343 0.147865 Ti\n0.649225 0.646853 0.645133 Ti\n0.353797 0.356179 0.348421 Mn\n0.849435 0.851380 0.857765 Mn\n0.039443 0.462192 0.751374 P\n0.454662 0.747959 0.043333 P\n0.754803 0.039335 0.462306 P\n0.255680 0.964447 0.538504 P\n0.541158 0.248165 0.957882 P\n0.956839 0.542629 0.250196 P\n0.112654 0.519622 0.292055 O\n0.299999 0.129477 0.500904 O\n0.053885 0.273592 0.924336 O\n0.518079 0.289032 0.117356 O\n0.007259 0.625167 0.795585 O\n0.225412 0.438318 0.586205 O\n0.267030 0.919225 0.058057 O\n0.427054 0.576396 0.230266 O\n0.208163 0.000642 0.371940 O\n0.590663 0.227268 0.438180 O\n0.094327 0.941825 0.725586 O\n0.372731 0.203933 0.998896 O\n0.609230 0.786808 0.026408 O\n0.926429 0.051666 0.275755 O\n0.428318 0.776854 0.550270 O\n0.799328 0.004535 0.625257 O\n0.557322 0.420096 0.769019 O\n0.727338 0.078905 0.931786 O\n0.770165 0.556532 0.421212 O\n0.998994 0.372149 0.204456 O\n0.498434 0.703104 0.872194 O\n0.929614 0.730336 0.079980 O\n0.707520 0.871902 0.500027 O\n0.872607 0.500207 0.705981 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ca",
"Ti",
"Mn",
"P",
"O"
],
"chemical_system": "Ca-Mn-O-P-Ti",
"density": 2.9933529313724234,
"density_atomic": 0.0758478832948583,
"volume": 474.6342077873178,
"volume_molar": 7.939761135573099,
"formula_full": "Ca2 Ti2 Mn2 P6 O24",
"formula_reduced": "CaTiMn(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -294.50592701999994,
"energy_per_atom": -8.180720195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.68192702,
"band_gap": 1.0527999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9989162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.545000Z",
"spacegroup": 9
},
{
"id": "mp-1224634",
"created_at": "2022-09-04T14:41:18.655504Z",
"structure_string": "In9 Ga3 Bi4 S24\n1.0\n0.000000 -3.884257 0.000000\n-20.339767 0.000000 -2.330465\n0.038074 0.000000 -12.598960\nIn Ga Bi S\n9 3 4 24\ndirect\n0.750000 0.127887 0.096008 In\n0.750000 0.628479 0.596180 In\n0.250000 0.370741 0.397864 In\n0.250000 0.871718 0.904123 In\n0.750000 0.024986 0.617622 In\n0.750000 0.525668 0.117395 In\n0.250000 0.475845 0.885450 In\n0.250000 0.974840 0.382354 In\n0.750000 0.413526 0.676377 In\n0.750000 0.916732 0.177625 Ga\n0.250000 0.083183 0.822469 Ga\n0.250000 0.582944 0.322467 Ga\n0.750000 0.204486 0.405674 Bi\n0.750000 0.705425 0.905814 Bi\n0.250000 0.294514 0.093041 Bi\n0.250000 0.794742 0.594241 Bi\n0.750000 0.423110 0.011012 S\n0.750000 0.922953 0.509277 S\n0.250000 0.077638 0.490219 S\n0.250000 0.578873 0.991840 S\n0.750000 0.020109 0.244845 S\n0.750000 0.524445 0.750675 S\n0.250000 0.480518 0.252005 S\n0.250000 0.980081 0.755059 S\n0.750000 0.319313 0.278644 S\n0.750000 0.821511 0.782580 S\n0.250000 0.178665 0.217805 S\n0.250000 0.679738 0.717308 S\n0.750000 0.242415 0.981288 S\n0.750000 0.743044 0.480698 S\n0.250000 0.257571 0.518225 S\n0.250000 0.756949 0.018907 S\n0.750000 0.129144 0.737901 S\n0.750000 0.629306 0.239070 S\n0.250000 0.365297 0.779843 S\n0.250000 0.870943 0.262012 S\n0.750000 0.430582 0.480921 S\n0.750000 0.927556 0.995411 S\n0.250000 0.072374 0.004414 S\n0.250000 0.572149 0.505337 S\n",
"nsites": 40,
"nelements": 4,
"elements": [
"In",
"Ga",
"Bi",
"S"
],
"chemical_system": "Bi-Ga-In-S",
"density": 4.749545225054125,
"density_atomic": 0.04017177438210239,
"volume": 995.7240031155078,
"volume_molar": 14.990975262180665,
"formula_full": "In9 Ga3 Bi4 S24",
"formula_reduced": "In9Ga3(BiS6)4",
"formula_anonymous": "A3B4C9D24",
"energy": -181.46486593,
"energy_per_atom": -4.53662164825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.39286592999997,
"band_gap": 1.7826,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.829000Z",
"spacegroup": 6
},
{
"id": "mp-734377",
"created_at": "2022-09-04T14:41:12.737220Z",
"structure_string": "K4 Cd4 P12 H32 O52\n1.0\n-7.543504 0.000000 0.000000\n1.541645 11.406697 0.000000\n-0.125781 -1.981340 -14.464184\nK Cd P H O\n4 4 12 32 52\ndirect\n0.973136 0.317775 0.692571 K\n0.026864 0.682225 0.307429 K\n0.497307 0.338830 0.057869 K\n0.502693 0.661170 0.942131 K\n0.745492 0.752248 0.738176 Cd\n0.254508 0.247752 0.261824 Cd\n0.373097 0.142227 0.737898 Cd\n0.626903 0.857773 0.262102 Cd\n0.998154 0.872415 0.105105 P\n0.001846 0.127585 0.894895 P\n0.014957 0.714172 0.926902 P\n0.985043 0.285828 0.073098 P\n0.142454 0.911459 0.821593 P\n0.857546 0.088541 0.178407 P\n0.508071 0.623832 0.388021 P\n0.491929 0.376168 0.611979 P\n0.462592 0.783591 0.562852 P\n0.537408 0.216409 0.437148 P\n0.664742 0.408885 0.325075 P\n0.335258 0.591115 0.674925 P\n0.818049 0.500174 0.851226 H\n0.181951 0.499826 0.148774 H\n0.848052 0.408728 0.919220 H\n0.151948 0.591272 0.080780 H\n0.641855 0.183394 0.875584 H\n0.358145 0.816606 0.124416 H\n0.382409 0.690523 0.148037 H\n0.617591 0.309477 0.851963 H\n0.493195 0.099115 0.165810 H\n0.506805 0.900885 0.834190 H\n0.692875 0.952405 0.877955 H\n0.307125 0.047595 0.122045 H\n0.843137 0.890705 0.440456 H\n0.156863 0.109295 0.559544 H\n0.733424 0.003217 0.433792 H\n0.266576 0.996783 0.566208 H\n0.792230 0.547646 0.613580 H\n0.207770 0.452354 0.386420 H\n0.981972 0.603878 0.652300 H\n0.018028 0.396122 0.347700 H\n0.911510 0.182344 0.492228 H\n0.088490 0.817656 0.507772 H\n0.916465 0.735675 0.530594 H\n0.083535 0.264325 0.469406 H\n0.368833 0.999871 0.345020 H\n0.631167 0.000129 0.654980 H\n0.632514 0.105140 0.595976 H\n0.367486 0.894860 0.404024 H\n0.794592 0.520071 0.087143 H\n0.205408 0.479929 0.912857 H\n0.747146 0.647714 0.115372 H\n0.252854 0.352286 0.884628 H\n0.801658 0.103257 0.892440 O\n0.198342 0.896743 0.107560 O\n0.103195 0.188664 0.820934 O\n0.896805 0.811336 0.179066 O\n0.072918 0.199322 0.993909 O\n0.927082 0.800678 0.006091 O\n0.878623 0.367972 0.033383 O\n0.121377 0.632028 0.966617 O\n0.861172 0.664237 0.861265 O\n0.138828 0.335763 0.138735 O\n0.162365 0.804020 0.879417 O\n0.837635 0.195980 0.120583 O\n0.670806 0.042200 0.206577 O\n0.329194 0.957800 0.793423 O\n0.001563 0.878343 0.747774 O\n0.998437 0.121657 0.252226 O\n0.079982 0.005721 0.904125 O\n0.920018 0.994279 0.095875 O\n0.308544 0.596753 0.378879 O\n0.691456 0.403247 0.621121 O\n0.618432 0.681165 0.315761 O\n0.381568 0.318835 0.684239 O\n0.436150 0.300103 0.511655 O\n0.563850 0.699897 0.488345 O\n0.647379 0.139742 0.482823 O\n0.352621 0.860258 0.517177 O\n0.605874 0.843375 0.631496 O\n0.394126 0.156625 0.368504 O\n0.319993 0.693871 0.610704 O\n0.680007 0.306129 0.389296 O\n0.476700 0.631457 0.749410 O\n0.523300 0.368543 0.250590 O\n0.148339 0.550227 0.702189 O\n0.851661 0.449773 0.297811 O\n0.592604 0.505708 0.402929 O\n0.407396 0.494292 0.597071 O\n0.806689 0.414716 0.856086 O\n0.193311 0.585284 0.143914 O\n0.546670 0.234025 0.866044 O\n0.453330 0.765975 0.133956 O\n0.382693 0.124292 0.142432 O\n0.617307 0.875708 0.857568 O\n0.216504 0.064364 0.601159 O\n0.783496 0.935636 0.398841 O\n0.129341 0.374539 0.375101 O\n0.870659 0.625461 0.624899 O\n0.964719 0.790157 0.487110 O\n0.035281 0.209843 0.512890 O\n0.370181 0.912719 0.339304 O\n0.629819 0.087281 0.660696 O\n0.704292 0.571868 0.078669 O\n0.295708 0.428132 0.921331 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"K",
"Cd",
"P",
"H",
"O"
],
"chemical_system": "Cd-H-K-O-P",
"density": 2.457530068286492,
"density_atomic": 0.08356152765918955,
"volume": 1244.5918943005677,
"volume_molar": 7.206834207916404,
"formula_full": "K4 Cd4 P12 H32 O52",
"formula_reduced": "KCdP3H8O13",
"formula_anonymous": "ABC3D8E13",
"energy": -641.47933464,
"energy_per_atom": -6.168070525384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.75533464,
"band_gap": 4.4116,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.172000Z",
"spacegroup": 2
},
{
"id": "mp-4900",
"created_at": "2022-09-04T14:41:12.656388Z",
"structure_string": "Ba2 Ce2 O6\n1.0\n5.403682 -3.157357 0.000000\n5.403682 3.157357 0.000000\n3.558846 0.000000 5.148135\nBa Ce O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.818217 0.250000 0.681783 O\n0.681783 0.818217 0.250000 O\n0.250000 0.681783 0.818217 O\n0.181783 0.750000 0.318217 O\n0.750000 0.318217 0.181783 O\n0.318217 0.181783 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Ce",
"O"
],
"chemical_system": "Ba-Ce-O",
"density": 6.152593604836834,
"density_atomic": 0.056925467242942104,
"volume": 175.6682989938892,
"volume_molar": 10.578992236109672,
"formula_full": "Ba2 Ce2 O6",
"formula_reduced": "BaCeO3",
"formula_anonymous": "ABC3",
"energy": -81.2700298,
"energy_per_atom": -8.12700298,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.1480298,
"band_gap": 2.2108000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.490000Z",
"spacegroup": 167
},
{
"id": "mp-1516381",
"created_at": "2022-09-04T14:41:22.584878Z",
"structure_string": "K1 Nd1 Hf1 Sn1 O6\n1.0\n0.000000 -4.101718 -4.101718\n4.101718 0.000000 -4.101718\n4.101718 -4.101718 0.000000\nK Nd Hf Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.749794 0.250206 0.250206 O\n0.250206 0.749794 0.749794 O\n0.749794 0.250206 0.749794 O\n0.250206 0.749794 0.250206 O\n0.749794 0.749794 0.250206 O\n0.250206 0.250206 0.749794 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Nd",
"Hf",
"Sn",
"O"
],
"chemical_system": "Hf-K-Nd-O-Sn",
"density": 6.936632142739252,
"density_atomic": 0.07245570867969407,
"volume": 138.01535009763185,
"volume_molar": 8.311478653286187,
"formula_full": "K1 Nd1 Hf1 Sn1 O6",
"formula_reduced": "KNdHfSnO6",
"formula_anonymous": "ABCDE6",
"energy": -79.25861872,
"energy_per_atom": -7.9258618720000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.13661872,
"band_gap": 3.3158,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.871000Z",
"spacegroup": 216
}
]
}