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=14",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12",
"results": [
{
"id": "mp-645302",
"created_at": "2022-09-04T14:39:05.676173Z",
"structure_string": "Al112 Co40 Si16\n1.0\n7.366595 0.000000 0.000000\n0.000000 13.948032 0.000000\n0.000000 0.000000 23.170396\nAl Co Si\n112 40 16\ndirect\n0.491061 0.345542 0.840247 Al\n0.031338 0.038008 0.659619 Al\n0.273213 0.933378 0.581482 Al\n0.293275 0.392579 0.083064 Al\n0.968662 0.961992 0.159619 Al\n0.903975 0.763255 0.079233 Al\n0.991061 0.154458 0.159753 Al\n0.773213 0.566622 0.081482 Al\n0.187880 0.558860 0.151621 Al\n0.226787 0.433378 0.581482 Al\n0.687880 0.941140 0.848379 Al\n0.508939 0.654458 0.340247 Al\n0.773213 0.566622 0.418518 Al\n0.991061 0.154458 0.340247 Al\n0.812120 0.441140 0.651621 Al\n0.234034 0.694685 0.250000 Al\n0.910810 0.203394 0.475552 Al\n0.255207 0.711357 0.072059 Al\n0.589190 0.703394 0.475552 Al\n0.626068 0.964283 0.529982 Al\n0.744792 0.288643 0.927941 Al\n0.100962 0.618339 0.918942 Al\n0.206725 0.892579 0.416936 Al\n0.968662 0.961992 0.340381 Al\n0.261026 0.676931 0.688478 Al\n0.738974 0.323069 0.188478 Al\n0.187880 0.558860 0.348379 Al\n0.738974 0.323069 0.311522 Al\n0.126068 0.535717 0.470018 Al\n0.265966 0.194685 0.250000 Al\n0.261026 0.676931 0.811522 Al\n0.255207 0.711357 0.427941 Al\n0.100962 0.618339 0.581058 Al\n0.744792 0.288643 0.572059 Al\n0.706725 0.607421 0.916936 Al\n0.626068 0.964283 0.970018 Al\n0.607245 0.153713 0.186364 Al\n0.293275 0.392579 0.416936 Al\n0.812120 0.441140 0.848379 Al\n0.508939 0.654458 0.159753 Al\n0.089191 0.796606 0.975552 Al\n0.726787 0.066622 0.081482 Al\n0.206725 0.892579 0.083064 Al\n0.687880 0.941140 0.651621 Al\n0.600962 0.881661 0.418942 Al\n0.226787 0.433378 0.918518 Al\n0.531338 0.461992 0.340381 Al\n0.244792 0.211357 0.072059 Al\n0.107245 0.346287 0.686364 Al\n0.793275 0.107421 0.583064 Al\n0.093045 0.339265 0.185817 Al\n0.919603 0.505415 0.750000 Al\n0.244792 0.211357 0.427941 Al\n0.373932 0.035717 0.470018 Al\n0.080397 0.494585 0.250000 Al\n0.273213 0.933378 0.918518 Al\n0.593045 0.160735 0.814183 Al\n0.903975 0.763255 0.420767 Al\n0.892755 0.653713 0.186364 Al\n0.126068 0.535717 0.029982 Al\n0.468662 0.538008 0.659619 Al\n0.410809 0.296606 0.975552 Al\n0.312120 0.058860 0.348379 Al\n0.873932 0.464283 0.970018 Al\n0.531338 0.461992 0.159619 Al\n0.107245 0.346287 0.813636 Al\n0.419603 0.994585 0.250000 Al\n0.093045 0.339265 0.314183 Al\n0.761026 0.823069 0.188478 Al\n0.403975 0.736745 0.579233 Al\n0.580397 0.005415 0.750000 Al\n0.706725 0.607421 0.583064 Al\n0.589190 0.703394 0.024448 Al\n0.596025 0.263255 0.079233 Al\n0.755208 0.788643 0.572059 Al\n0.096025 0.236745 0.920767 Al\n0.399038 0.118339 0.918942 Al\n0.392755 0.846287 0.813636 Al\n0.600962 0.881661 0.081058 Al\n0.238974 0.176931 0.811522 Al\n0.238974 0.176931 0.688478 Al\n0.596025 0.263255 0.420767 Al\n0.607245 0.153713 0.313636 Al\n0.008939 0.845542 0.840247 Al\n0.406955 0.839265 0.185817 Al\n0.899038 0.381661 0.081058 Al\n0.399038 0.118339 0.581058 Al\n0.096025 0.236745 0.579233 Al\n0.765966 0.305315 0.750000 Al\n0.761026 0.823069 0.311522 Al\n0.089191 0.796606 0.524448 Al\n0.793275 0.107421 0.916936 Al\n0.755208 0.788643 0.927941 Al\n0.403975 0.736745 0.920767 Al\n0.726787 0.066622 0.418518 Al\n0.008939 0.845542 0.659753 Al\n0.392755 0.846287 0.686364 Al\n0.899038 0.381661 0.418942 Al\n0.406955 0.839265 0.314183 Al\n0.910810 0.203394 0.024448 Al\n0.031338 0.038008 0.840381 Al\n0.312120 0.058860 0.151621 Al\n0.491061 0.345542 0.659753 Al\n0.873932 0.464283 0.529982 Al\n0.410809 0.296606 0.524448 Al\n0.468662 0.538008 0.840381 Al\n0.734034 0.805315 0.750000 Al\n0.892755 0.653713 0.313636 Al\n0.906955 0.660735 0.685817 Al\n0.373932 0.035717 0.029982 Al\n0.906955 0.660735 0.814183 Al\n0.593045 0.160735 0.685817 Al\n0.919668 0.939647 0.924091 Co\n0.901746 0.654333 0.502743 Co\n0.900338 0.212451 0.662677 Co\n0.598254 0.154333 0.502743 Co\n0.401746 0.845667 0.497257 Co\n0.383500 0.018962 0.832916 Co\n0.400338 0.287549 0.162677 Co\n0.580332 0.439647 0.575909 Co\n0.401746 0.845667 0.002743 Co\n0.580332 0.439647 0.924091 Co\n0.904154 0.953935 0.750000 Co\n0.383500 0.018962 0.667084 Co\n0.618063 0.705484 0.250000 Co\n0.901746 0.654333 0.997257 Co\n0.598254 0.154333 0.997257 Co\n0.900338 0.212451 0.837323 Co\n0.098254 0.345667 0.497257 Co\n0.881937 0.205484 0.250000 Co\n0.080332 0.060353 0.424091 Co\n0.381937 0.294516 0.750000 Co\n0.419668 0.560353 0.075909 Co\n0.080332 0.060353 0.075909 Co\n0.595846 0.453935 0.750000 Co\n0.616500 0.981038 0.332916 Co\n0.599662 0.712451 0.662677 Co\n0.095846 0.046065 0.250000 Co\n0.400338 0.287549 0.337323 Co\n0.919668 0.939647 0.575909 Co\n0.116500 0.518962 0.667084 Co\n0.883500 0.481038 0.167084 Co\n0.098254 0.345667 0.002743 Co\n0.116500 0.518962 0.832916 Co\n0.883500 0.481038 0.332916 Co\n0.599662 0.712451 0.837323 Co\n0.616500 0.981038 0.167084 Co\n0.419668 0.560353 0.424091 Co\n0.099662 0.787549 0.162677 Co\n0.404154 0.546065 0.250000 Co\n0.099662 0.787549 0.337323 Co\n0.118063 0.794516 0.750000 Co\n0.414279 0.562988 0.972099 Si\n0.414279 0.562988 0.527901 Si\n0.382538 0.375962 0.250000 Si\n0.786765 0.031321 0.250000 Si\n0.117462 0.875962 0.250000 Si\n0.286765 0.468679 0.750000 Si\n0.713235 0.531321 0.250000 Si\n0.085721 0.062988 0.972099 Si\n0.585721 0.437012 0.472099 Si\n0.617462 0.624038 0.750000 Si\n0.914279 0.937012 0.027901 Si\n0.585721 0.437012 0.027901 Si\n0.882538 0.124038 0.750000 Si\n0.213235 0.968679 0.750000 Si\n0.914279 0.937012 0.472099 Si\n0.085721 0.062988 0.527901 Si\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Al",
"Co",
"Si"
],
"chemical_system": "Al-Co-Si",
"density": 4.065390422018726,
"density_atomic": 0.07056609685727719,
"volume": 2380.7466684715023,
"volume_molar": 8.53404259014074,
"formula_full": "Al112 Co40 Si16",
"formula_reduced": "Al14Co5Si2",
"formula_anonymous": "A2B5C14",
"energy": -855.5935326,
"energy_per_atom": -5.092818646428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -856.7295326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002979,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.469000Z",
"spacegroup": 62
},
{
"id": "mp-11037",
"created_at": "2022-09-04T14:39:05.868820Z",
"structure_string": "Lu1 Al8 Fe4\n1.0\n-4.326901 4.326901 2.506573\n4.326901 -4.326901 2.506573\n4.326901 4.326901 -2.506573\nLu Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.339167 0.339167 Al\n0.280644 0.500000 0.780644 Al\n0.500000 0.280644 0.780644 Al\n0.500000 0.719356 0.219356 Al\n0.719356 0.500000 0.219356 Al\n0.000000 0.660833 0.660833 Al\n0.339167 0.000000 0.339167 Al\n0.660833 0.000000 0.660833 Al\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Lu",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Lu",
"density": 5.4333058765601825,
"density_atomic": 0.0692546735567319,
"volume": 187.71296336196988,
"volume_molar": 8.695645291096195,
"formula_full": "Lu1 Al8 Fe4",
"formula_reduced": "Lu(Al2Fe)4",
"formula_anonymous": "AB4C8",
"energy": -73.92825289,
"energy_per_atom": -5.686788683846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.92825289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.252657,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.743000Z",
"spacegroup": 139
},
{
"id": "mp-558088",
"created_at": "2022-09-04T14:39:05.641321Z",
"structure_string": "Al18 P18 O72\n1.0\n16.222783 9.372556 0.000000\n-16.222783 9.372556 0.000000\n0.000000 0.004039 8.528252\nAl P O\n18 18 72\ndirect\n0.316630 0.493368 0.262587 Al\n0.574116 0.990880 0.761898 Al\n0.662182 0.166676 0.263514 Al\n0.493368 0.316630 0.262587 Al\n0.416562 0.989805 0.261122 Al\n0.564422 0.564422 0.264459 Al\n0.155564 0.492630 0.764540 Al\n0.485083 0.813813 0.264469 Al\n0.166676 0.662182 0.263514 Al\n0.404713 0.404713 0.762686 Al\n0.481804 0.650627 0.764105 Al\n0.813813 0.485083 0.264469 Al\n0.990880 0.574116 0.761898 Al\n0.989805 0.416562 0.261122 Al\n0.327095 0.820340 0.764275 Al\n0.650627 0.481804 0.764105 Al\n0.492630 0.155564 0.764540 Al\n0.820340 0.327095 0.764275 Al\n0.158512 0.494498 0.389375 P\n0.313989 0.491797 0.890658 P\n0.325595 0.821101 0.388529 P\n0.988043 0.413015 0.886540 P\n0.662266 0.167598 0.890894 P\n0.403100 0.403100 0.389172 P\n0.576991 0.990945 0.390000 P\n0.990945 0.576991 0.390000 P\n0.482026 0.652572 0.388676 P\n0.821101 0.325595 0.388529 P\n0.566232 0.566232 0.885086 P\n0.491797 0.313989 0.890658 P\n0.167598 0.662266 0.890894 P\n0.494498 0.158512 0.389375 P\n0.486848 0.812715 0.890095 P\n0.413015 0.988043 0.886540 P\n0.812715 0.486848 0.890095 P\n0.652572 0.482026 0.388676 P\n0.388570 0.804986 0.301890 O\n0.488438 0.291555 0.064478 O\n0.589876 0.404238 0.298865 O\n0.471412 0.629431 0.563255 O\n0.629431 0.471412 0.563255 O\n0.080211 0.647553 0.858554 O\n0.600142 0.995892 0.564025 O\n0.491256 0.796858 0.065195 O\n0.173744 0.585569 0.849537 O\n0.796858 0.491256 0.065195 O\n0.494384 0.739294 0.370490 O\n0.347465 0.834265 0.563463 O\n0.909191 0.331044 0.848298 O\n0.495689 0.139650 0.563915 O\n0.480023 0.989147 0.779598 O\n0.420247 0.329651 0.852916 O\n0.683128 0.188686 0.064591 O\n0.176329 0.576398 0.313092 O\n0.382949 0.382949 0.563754 O\n0.558330 0.899067 0.847108 O\n0.995892 0.600142 0.564025 O\n0.647553 0.080211 0.858554 O\n0.083597 0.421529 0.308221 O\n0.899067 0.558330 0.847108 O\n0.390487 0.575958 0.855059 O\n0.066763 0.408951 0.851431 O\n0.739294 0.494384 0.370490 O\n0.435604 0.987163 0.060329 O\n0.484744 0.484744 0.372302 O\n0.911326 0.567533 0.317987 O\n0.327648 0.898512 0.318849 O\n0.233540 0.483108 0.372316 O\n0.575958 0.390487 0.855059 O\n0.066840 0.644895 0.303628 O\n0.576398 0.176329 0.313092 O\n0.333762 0.411536 0.310239 O\n0.644895 0.066840 0.303628 O\n0.404238 0.589876 0.298865 O\n0.548644 0.548644 0.061751 O\n0.238485 0.747603 0.369308 O\n0.834265 0.347465 0.563463 O\n0.735405 0.229240 0.791286 O\n0.497331 0.497331 0.786549 O\n0.989147 0.480023 0.779598 O\n0.421529 0.083597 0.308221 O\n0.229240 0.735405 0.791286 O\n0.411536 0.333762 0.310239 O\n0.567533 0.911326 0.317987 O\n0.804605 0.402605 0.853618 O\n0.241086 0.480694 0.791012 O\n0.139650 0.495689 0.563915 O\n0.585569 0.173744 0.849537 O\n0.329651 0.420247 0.852916 O\n0.990182 0.494796 0.374612 O\n0.408951 0.066763 0.851431 O\n0.188686 0.683128 0.064591 O\n0.651774 0.558607 0.321782 O\n0.568209 0.647247 0.842316 O\n0.494796 0.990182 0.374612 O\n0.898512 0.327648 0.318849 O\n0.402605 0.804605 0.853618 O\n0.747603 0.238485 0.369308 O\n0.496844 0.749018 0.794532 O\n0.483108 0.233540 0.372316 O\n0.804986 0.388570 0.301890 O\n0.558607 0.651774 0.321782 O\n0.331044 0.909191 0.848298 O\n0.291555 0.488438 0.064478 O\n0.480694 0.241086 0.791012 O\n0.987163 0.435604 0.060329 O\n0.647247 0.568209 0.842316 O\n0.749018 0.496844 0.794532 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.4055306269749552,
"density_atomic": 0.04164379808638672,
"volume": 2593.423389863784,
"volume_molar": 14.46107472595932,
"formula_full": "Al18 P18 O72",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -855.4146394100001,
"energy_per_atom": -7.920505920462964,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -805.95063941,
"band_gap": 5.6341,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0425185,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.233000Z",
"spacegroup": 8
},
{
"id": "mp-1196295",
"created_at": "2022-09-04T14:39:06.137978Z",
"structure_string": "Mo8 N12 O16 F20\n1.0\n6.495068 0.000000 0.000000\n0.000000 9.837715 0.000000\n0.000000 0.000000 15.433967\nMo N O F\n8 12 16 20\ndirect\n0.500000 0.447873 0.829801 Mo\n0.500000 0.552127 0.170199 Mo\n0.000000 0.052127 0.329801 Mo\n0.000000 0.947873 0.670199 Mo\n0.500000 0.233423 0.973287 Mo\n0.500000 0.766577 0.026713 Mo\n0.000000 0.266577 0.473287 Mo\n0.000000 0.733423 0.526713 Mo\n0.000000 0.613376 0.917913 N\n0.000000 0.386624 0.082087 N\n0.500000 0.886624 0.417913 N\n0.500000 0.113376 0.582087 N\n0.500000 0.162593 0.216801 N\n0.500000 0.837407 0.783199 N\n0.000000 0.337407 0.716801 N\n0.000000 0.662593 0.283199 N\n0.000000 0.936658 0.104831 N\n0.000000 0.063342 0.895169 N\n0.500000 0.563342 0.604831 N\n0.500000 0.436658 0.395169 N\n0.690630 0.356487 0.911026 O\n0.690630 0.643513 0.088974 O\n0.809370 0.143513 0.411026 O\n0.809370 0.856487 0.588974 O\n0.309370 0.643513 0.088974 O\n0.309370 0.356487 0.911026 O\n0.190630 0.856487 0.588974 O\n0.190630 0.143513 0.411026 O\n0.500000 0.323978 0.752056 O\n0.500000 0.676022 0.247944 O\n0.000000 0.176022 0.252056 O\n0.000000 0.823978 0.747944 O\n0.500000 0.106143 0.897813 O\n0.500000 0.893857 0.102187 O\n0.000000 0.393857 0.397813 O\n0.000000 0.606143 0.602187 O\n0.717311 0.556150 0.785576 F\n0.717311 0.443850 0.214424 F\n0.782689 0.943850 0.285576 F\n0.782689 0.056150 0.714424 F\n0.282689 0.443850 0.214424 F\n0.282689 0.556150 0.785576 F\n0.217311 0.056150 0.714424 F\n0.217311 0.943850 0.285576 F\n0.281078 0.168312 0.043045 F\n0.281078 0.831688 0.956955 F\n0.218922 0.331688 0.543045 F\n0.218922 0.668312 0.456955 F\n0.718922 0.831688 0.956955 F\n0.718922 0.168312 0.043045 F\n0.781078 0.668312 0.456955 F\n0.781078 0.331688 0.543045 F\n0.500000 0.394758 0.069856 F\n0.500000 0.605242 0.930144 F\n0.000000 0.105242 0.569856 F\n0.000000 0.894758 0.430144 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Mo",
"N",
"O",
"F"
],
"chemical_system": "F-Mo-N-O",
"density": 2.6462096175709386,
"density_atomic": 0.05678485492396821,
"volume": 986.1784462596746,
"volume_molar": 10.6051882461676,
"formula_full": "Mo8 N12 O16 F20",
"formula_reduced": "Mo2N3O4F5",
"formula_anonymous": "A2B3C4D5",
"energy": -333.33249751,
"energy_per_atom": -5.9523660269642855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.48449751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.7199467,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.251000Z",
"spacegroup": 58
},
{
"id": "mp-23716",
"created_at": "2022-09-04T14:39:05.883125Z",
"structure_string": "Ca4 Mn2 As4 H8 O20\n1.0\n13.167344 0.000000 0.000000\n0.000000 5.791706 0.000000\n0.000000 1.852983 5.658882\nCa Mn As H O\n4 2 4 8 20\ndirect\n0.880003 0.758395 0.568744 Ca\n0.380003 0.741605 0.431256 Ca\n0.119997 0.241605 0.431256 Ca\n0.619997 0.258395 0.568744 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.877852 0.428746 0.223936 As\n0.377852 0.071254 0.776064 As\n0.122148 0.571254 0.776064 As\n0.622148 0.928746 0.223936 As\n0.710422 0.498585 0.893928 H\n0.210422 0.001415 0.106072 H\n0.289578 0.501415 0.106072 H\n0.789578 0.998585 0.893928 H\n0.655921 0.694922 0.683819 H\n0.155921 0.805078 0.316181 H\n0.344079 0.305078 0.316181 H\n0.844079 0.194922 0.683819 H\n0.643100 0.531659 0.803721 O\n0.143100 0.968341 0.196279 O\n0.961881 0.651260 0.247290 O\n0.461881 0.848740 0.752710 O\n0.038119 0.348740 0.752710 O\n0.538119 0.151260 0.247290 O\n0.945739 0.158248 0.288269 O\n0.445739 0.341752 0.711731 O\n0.054261 0.841752 0.711731 O\n0.554261 0.658248 0.288269 O\n0.825242 0.502098 0.949804 O\n0.325242 0.997902 0.050196 O\n0.174758 0.497902 0.050196 O\n0.674758 0.002098 0.949804 O\n0.793426 0.417376 0.450186 O\n0.293426 0.082624 0.549814 O\n0.206574 0.582624 0.549814 O\n0.706574 0.917376 0.450186 O\n0.856900 0.031659 0.803721 O\n0.356900 0.468341 0.196279 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"As",
"H",
"O"
],
"chemical_system": "As-Ca-H-Mn-O",
"density": 3.4550498793785867,
"density_atomic": 0.08805383364692952,
"volume": 431.55418027986195,
"volume_molar": 6.839157945294065,
"formula_full": "Ca4 Mn2 As4 H8 O20",
"formula_reduced": "Ca2MnAs2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -250.86050088,
"energy_per_atom": -6.601592128421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.78450088,
"band_gap": 2.2674,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0029854,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.786000Z",
"spacegroup": 14
},
{
"id": "mp-2844",
"created_at": "2022-09-04T14:39:06.100515Z",
"structure_string": "Th2 Si4\n1.0\n-2.061647 2.061647 7.249629\n2.061647 -2.061647 7.249629\n2.061647 2.061647 -7.249629\nTh Si\n2 4\ndirect\n0.750000 0.250000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.583076 0.583076 0.000000 Si\n0.333076 0.833076 0.500000 Si\n0.166924 0.666924 0.500000 Si\n0.416924 0.416924 0.000000 Si\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Th",
"Si"
],
"chemical_system": "Si-Th",
"density": 7.7657308761275665,
"density_atomic": 0.04867958466310507,
"volume": 123.2549546493457,
"volume_molar": 12.370978104429604,
"formula_full": "Th2 Si4",
"formula_reduced": "ThSi2",
"formula_anonymous": "AB2",
"energy": -39.94701932,
"energy_per_atom": -6.6578365533333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.23101932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044208,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.513000Z",
"spacegroup": 141
},
{
"id": "mp-16371",
"created_at": "2022-09-04T14:39:05.885372Z",
"structure_string": "Th2 Ge4\n1.0\n2.035486 -8.298651 0.000000\n2.035486 8.298651 0.000000\n0.000000 0.000000 4.200411\nTh Ge\n2 4\ndirect\n0.861235 0.138765 0.000000 Th\n0.138765 0.861235 0.000000 Th\n0.700705 0.299295 0.500000 Ge\n0.299295 0.700705 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Th",
"Ge"
],
"chemical_system": "Ge-Th",
"density": 8.830581086616784,
"density_atomic": 0.04228183695838271,
"volume": 141.90490365652036,
"volume_molar": 14.242855072563405,
"formula_full": "Th2 Ge4",
"formula_reduced": "ThGe2",
"formula_anonymous": "AB2",
"energy": -37.14845751,
"energy_per_atom": -6.191409585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.14845751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.63e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.046000Z",
"spacegroup": 65
},
{
"id": "mp-3488",
"created_at": "2022-09-04T14:39:05.890395Z",
"structure_string": "Na4 Ti6 O14\n1.0\n3.820460 0.000000 0.000000\n0.000000 8.661788 0.000000\n0.000000 1.879951 9.046931\nNa Ti O\n4 6 14\ndirect\n0.750000 0.499606 0.842429 Na\n0.250000 0.500394 0.157571 Na\n0.750000 0.682081 0.408746 Na\n0.250000 0.317919 0.591254 Na\n0.750000 0.031346 0.720680 Ti\n0.250000 0.968654 0.279320 Ti\n0.750000 0.247935 0.325032 Ti\n0.250000 0.752065 0.674968 Ti\n0.750000 0.146733 0.015460 Ti\n0.250000 0.853267 0.984540 Ti\n0.750000 0.915056 0.956046 O\n0.250000 0.084944 0.043954 O\n0.750000 0.805019 0.682109 O\n0.250000 0.194981 0.317891 O\n0.750000 0.014140 0.246930 O\n0.250000 0.985860 0.753070 O\n0.750000 0.324069 0.091560 O\n0.250000 0.675931 0.908440 O\n0.750000 0.443195 0.345728 O\n0.250000 0.556805 0.654272 O\n0.250000 0.781413 0.186746 O\n0.750000 0.218587 0.813254 O\n0.250000 0.849179 0.461305 O\n0.750000 0.150821 0.538695 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.345429423150792,
"density_atomic": 0.08016536174696075,
"volume": 299.3811725786904,
"volume_molar": 7.512148175678023,
"formula_full": "Na4 Ti6 O14",
"formula_reduced": "Na2Ti3O7",
"formula_anonymous": "A2B3C7",
"energy": -197.85563424,
"energy_per_atom": -8.24398476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.23763424,
"band_gap": 2.7103,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009533,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.225000Z",
"spacegroup": 11
},
{
"id": "mp-505102",
"created_at": "2022-09-04T14:39:05.909579Z",
"structure_string": "Na2 Mo6 P6 O32\n1.0\n6.501861 0.000000 0.000000\n0.951252 7.726336 0.000000\n2.437509 1.973745 12.621334\nNa Mo P O\n2 6 6 32\ndirect\n0.599067 0.337721 0.328970 Na\n0.400933 0.662279 0.671030 Na\n0.203059 0.216284 0.539943 Mo\n0.796941 0.783716 0.460057 Mo\n0.403718 0.756981 0.163400 Mo\n0.596282 0.243019 0.836600 Mo\n0.058713 0.206479 0.144238 Mo\n0.941287 0.793521 0.855762 Mo\n0.573109 0.164561 0.101783 P\n0.426891 0.835439 0.898217 P\n0.307812 0.854908 0.421965 P\n0.692188 0.145092 0.578035 P\n0.064334 0.483646 0.316130 P\n0.935666 0.516354 0.683870 P\n0.195801 0.049001 0.644260 O\n0.804199 0.950999 0.355740 O\n0.897935 0.223279 0.521878 O\n0.102065 0.776721 0.478122 O\n0.518604 0.254985 0.520505 O\n0.481396 0.745015 0.479495 O\n0.299620 0.051453 0.428159 O\n0.700380 0.948547 0.571841 O\n0.135457 0.425026 0.622689 O\n0.864543 0.574974 0.377311 O\n0.225190 0.406371 0.388516 O\n0.774810 0.593629 0.611484 O\n0.086361 0.310845 0.017070 O\n0.913639 0.689155 0.982930 O\n0.980726 0.333766 0.271742 O\n0.019274 0.666234 0.728258 O\n0.741639 0.200687 0.165046 O\n0.258361 0.799313 0.834954 O\n0.131130 0.983018 0.137825 O\n0.868870 0.016982 0.862175 O\n0.357860 0.238362 0.161288 O\n0.642140 0.761638 0.838712 O\n0.600130 0.595232 0.184282 O\n0.399870 0.404768 0.815718 O\n0.377407 0.736379 0.011664 O\n0.622593 0.263621 0.988336 O\n0.159445 0.608449 0.217589 O\n0.840555 0.391551 0.782411 O\n0.356620 0.841227 0.303724 O\n0.643380 0.158773 0.696276 O\n0.575901 0.966725 0.102581 O\n0.424099 0.033275 0.897419 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Na",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-Na-O-P",
"density": 3.455597653378011,
"density_atomic": 0.07255064881425281,
"volume": 634.0398156572123,
"volume_molar": 8.300602211591707,
"formula_full": "Na2 Mo6 P6 O32",
"formula_reduced": "NaMo3P3O16",
"formula_anonymous": "AB3C3D16",
"energy": -366.85842955,
"energy_per_atom": -7.975183251086956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.66242955,
"band_gap": 1.5532,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.092000Z",
"spacegroup": 2
},
{
"id": "mp-639496",
"created_at": "2022-09-04T14:39:06.127997Z",
"structure_string": "Eu2 In4 Au2\n1.0\n2.354003 -5.582666 0.000000\n2.354003 5.582666 0.000000\n0.000000 0.000000 7.686977\nEu In Au\n2 4 2\ndirect\n0.576123 0.423877 0.250000 Eu\n0.423877 0.576123 0.750000 Eu\n0.133703 0.866297 0.550940 In\n0.866297 0.133703 0.449060 In\n0.133703 0.866297 0.949060 In\n0.866297 0.133703 0.050940 In\n0.288587 0.711413 0.250000 Au\n0.711413 0.288587 0.750000 Au\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Eu",
"In",
"Au"
],
"chemical_system": "Au-Eu-In",
"density": 9.510387085114566,
"density_atomic": 0.03959640449148613,
"volume": 202.03854624528168,
"volume_molar": 15.208807055435697,
"formula_full": "Eu2 In4 Au2",
"formula_reduced": "EuIn2Au",
"formula_anonymous": "ABC2",
"energy": -42.37216296,
"energy_per_atom": -5.29652037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.37216296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.1075241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.617000Z",
"spacegroup": 63
},
{
"id": "mp-1193601",
"created_at": "2022-09-04T14:39:05.688352Z",
"structure_string": "Ba2 Br4 O22\n1.0\n3.535533 -6.123722 0.000000\n3.535533 6.123722 0.000000\n0.000000 0.000000 11.986108\nBa Br O\n2 4 22\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.531862 Br\n0.333333 0.666667 0.031862 Br\n0.333333 0.666667 0.468138 Br\n0.666667 0.333333 0.968138 Br\n0.666667 0.333333 0.395719 O\n0.333333 0.666667 0.895719 O\n0.333333 0.666667 0.604281 O\n0.666667 0.333333 0.104281 O\n0.736787 0.577838 0.582360 O\n0.422162 0.158948 0.582360 O\n0.841052 0.263213 0.582360 O\n0.263213 0.422162 0.082360 O\n0.577838 0.841052 0.082360 O\n0.158948 0.736787 0.082360 O\n0.263213 0.422162 0.417640 O\n0.577838 0.841052 0.417640 O\n0.158948 0.736787 0.417640 O\n0.736787 0.577838 0.917640 O\n0.422162 0.158948 0.917640 O\n0.841052 0.263213 0.917640 O\n0.049816 0.914019 0.750000 O\n0.085981 0.135797 0.750000 O\n0.864203 0.950184 0.750000 O\n0.950184 0.085981 0.250000 O\n0.914019 0.864203 0.250000 O\n0.135797 0.049816 0.250000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Br",
"O"
],
"chemical_system": "Ba-Br-O",
"density": 3.027468037417436,
"density_atomic": 0.053948514068572075,
"volume": 519.0133682720191,
"volume_molar": 11.162755571627917,
"formula_full": "Ba2 Br4 O22",
"formula_reduced": "BaBr2O11",
"formula_anonymous": "AB2C11",
"energy": -120.66226569,
"energy_per_atom": -4.309366631785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.66226569,
"band_gap": 1.9657,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001486,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.012000Z",
"spacegroup": 176
},
{
"id": "mp-1019516",
"created_at": "2022-09-04T14:39:06.568749Z",
"structure_string": "Ba32 Ga8 N24 O8\n1.0\n7.987433 0.000000 0.000000\n0.000000 8.025366 0.000000\n0.000000 0.000000 25.011590\nBa Ga N O\n32 8 24 8\ndirect\n0.165991 0.857439 0.436821 Ba\n0.834009 0.357439 0.063179 Ba\n0.334009 0.142561 0.936821 Ba\n0.665991 0.642561 0.563179 Ba\n0.834009 0.142561 0.563179 Ba\n0.165991 0.642561 0.936821 Ba\n0.665991 0.857439 0.063179 Ba\n0.334009 0.357439 0.436821 Ba\n0.357449 0.518938 0.061206 Ba\n0.642551 0.018938 0.438794 Ba\n0.142551 0.481062 0.561206 Ba\n0.857449 0.981062 0.938794 Ba\n0.642551 0.481062 0.938794 Ba\n0.357449 0.981062 0.561206 Ba\n0.857449 0.518938 0.438794 Ba\n0.142551 0.018938 0.061206 Ba\n0.263359 0.953141 0.266457 Ba\n0.736641 0.453141 0.233543 Ba\n0.236641 0.046859 0.766457 Ba\n0.763359 0.546859 0.733543 Ba\n0.736641 0.046859 0.733543 Ba\n0.263359 0.546859 0.766457 Ba\n0.763359 0.953141 0.233543 Ba\n0.236641 0.453141 0.266457 Ba\n0.040533 0.691156 0.149727 Ba\n0.959467 0.191156 0.350273 Ba\n0.459467 0.308844 0.649727 Ba\n0.540533 0.808844 0.850273 Ba\n0.959467 0.308844 0.850273 Ba\n0.040533 0.808844 0.649727 Ba\n0.540533 0.691156 0.350273 Ba\n0.459467 0.191156 0.149727 Ba\n0.484376 0.706300 0.171455 Ga\n0.515624 0.206300 0.328545 Ga\n0.015624 0.293700 0.671455 Ga\n0.984376 0.793700 0.828545 Ga\n0.515624 0.293700 0.828545 Ga\n0.484376 0.793700 0.671455 Ga\n0.984376 0.706300 0.328545 Ga\n0.015624 0.206300 0.171455 Ga\n0.138824 0.574450 0.372332 N\n0.861176 0.074450 0.127668 N\n0.361176 0.425550 0.872332 N\n0.638824 0.925550 0.627668 N\n0.861176 0.425550 0.627668 N\n0.138824 0.925550 0.872332 N\n0.638824 0.574450 0.127668 N\n0.361176 0.074450 0.372332 N\n0.348850 0.860983 0.131949 N\n0.651150 0.360983 0.368051 N\n0.151150 0.139017 0.631949 N\n0.848850 0.639017 0.868051 N\n0.651150 0.139017 0.868051 N\n0.348850 0.639017 0.631949 N\n0.848850 0.860983 0.368051 N\n0.151150 0.360983 0.131949 N\n0.491239 0.691393 0.247219 N\n0.508761 0.191393 0.252781 N\n0.008761 0.308607 0.747219 N\n0.991239 0.808607 0.752781 N\n0.508761 0.308607 0.752781 N\n0.491239 0.808607 0.747219 N\n0.991239 0.691393 0.252781 N\n0.008761 0.191393 0.247219 N\n0.974325 0.768338 0.025338 O\n0.025675 0.268338 0.474662 O\n0.525675 0.231662 0.525338 O\n0.474325 0.731662 0.974662 O\n0.025675 0.231662 0.974662 O\n0.974325 0.731662 0.525338 O\n0.474325 0.768338 0.474662 O\n0.525675 0.268338 0.025338 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ba",
"Ga",
"N",
"O"
],
"chemical_system": "Ba-Ga-N-O",
"density": 5.609792154392832,
"density_atomic": 0.04490752491844371,
"volume": 1603.2947736656336,
"volume_molar": 13.41009278720387,
"formula_full": "Ba32 Ga8 N24 O8",
"formula_reduced": "Ba4GaN3O",
"formula_anonymous": "ABC3D4",
"energy": -402.03374315,
"energy_per_atom": -5.583801988194445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.87374315,
"band_gap": 1.2876000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0284314,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.786000Z",
"spacegroup": 61
}
]
}