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=-energy&page=12179",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12177",
"results": [
{
"id": "mp-667376",
"created_at": "2022-09-04T14:47:58.688113Z",
"structure_string": "Si56 O112\n1.0\n4.249876 -12.539065 0.000000\n4.249876 12.539065 0.000000\n0.000000 0.000000 29.168315\nSi O\n56 112\ndirect\n0.590686 0.043487 0.607971 Si\n0.171239 0.458005 0.539185 Si\n0.490404 0.144495 0.941707 Si\n0.090686 0.543487 0.892029 Si\n0.081943 0.537793 0.199649 Si\n0.037793 0.581943 0.699649 Si\n0.456513 0.909314 0.892029 Si\n0.385985 0.245707 0.607707 Si\n0.084082 0.295898 0.300230 Si\n0.956513 0.409314 0.607971 Si\n0.254293 0.114015 0.892293 Si\n0.462207 0.918057 0.199649 Si\n0.328761 0.041995 0.039185 Si\n0.918057 0.462207 0.800351 Si\n0.245707 0.385985 0.392293 Si\n0.795898 0.584082 0.800230 Si\n0.885985 0.745707 0.892293 Si\n0.297597 0.346544 0.948570 Si\n0.855505 0.509596 0.941707 Si\n0.009596 0.355505 0.441707 Si\n0.541995 0.828761 0.539185 Si\n0.754293 0.614015 0.607707 Si\n0.543487 0.090686 0.107971 Si\n0.614015 0.754293 0.392293 Si\n0.537793 0.081943 0.800351 Si\n0.043487 0.590686 0.392029 Si\n0.584082 0.795898 0.199770 Si\n0.355505 0.009596 0.558293 Si\n0.418057 0.962207 0.699649 Si\n0.797597 0.846544 0.551430 Si\n0.671239 0.958005 0.960815 Si\n0.828761 0.541995 0.460815 Si\n0.702403 0.653456 0.051430 Si\n0.144495 0.490404 0.058293 Si\n0.041995 0.328761 0.960815 Si\n0.909314 0.456513 0.107971 Si\n0.415918 0.204102 0.800230 Si\n0.653456 0.702403 0.948570 Si\n0.153456 0.202403 0.551430 Si\n0.990404 0.644495 0.558293 Si\n0.509596 0.855505 0.058293 Si\n0.409314 0.956513 0.392029 Si\n0.915918 0.704102 0.699770 Si\n0.458005 0.171239 0.460815 Si\n0.644495 0.990404 0.441707 Si\n0.204102 0.415918 0.199770 Si\n0.958005 0.671239 0.039185 Si\n0.202403 0.153456 0.448570 Si\n0.114015 0.254293 0.107707 Si\n0.745707 0.885985 0.107707 Si\n0.295898 0.084082 0.699770 Si\n0.846544 0.797597 0.448570 Si\n0.581943 0.037793 0.300351 Si\n0.704102 0.915918 0.300230 Si\n0.346544 0.297597 0.051430 Si\n0.962207 0.418057 0.300351 Si\n0.582376 0.916144 0.189649 O\n0.468458 0.003035 0.338622 O\n0.175672 0.405839 0.082093 O\n0.801334 0.776310 0.916286 O\n0.094161 0.324328 0.417907 O\n0.173575 0.173575 0.500000 O\n0.913385 0.086615 0.103986 O\n0.485677 0.919196 0.418520 O\n0.326425 0.326425 0.000000 O\n0.974431 0.025569 0.572496 O\n0.496807 0.003193 0.750000 O\n0.675672 0.905839 0.417907 O\n0.049328 0.387441 0.496217 O\n0.889132 0.526312 0.416194 O\n0.450672 0.112559 0.996217 O\n0.526312 0.889132 0.583806 O\n0.496965 0.031542 0.161378 O\n0.417624 0.083856 0.810351 O\n0.191160 0.808840 0.565831 O\n0.025569 0.974431 0.427504 O\n0.594161 0.824328 0.082093 O\n0.086615 0.913385 0.896014 O\n0.860417 0.139583 0.973840 O\n0.416144 0.082376 0.689649 O\n0.389132 0.026312 0.083806 O\n0.014323 0.580804 0.918520 O\n0.808840 0.191160 0.434169 O\n0.996965 0.531542 0.338622 O\n0.269636 0.730364 0.197483 O\n0.639583 0.360417 0.473840 O\n0.801922 0.669169 0.661489 O\n0.083856 0.417624 0.189649 O\n0.531542 0.996965 0.661378 O\n0.514323 0.080804 0.581480 O\n0.308840 0.691160 0.065831 O\n0.387441 0.049328 0.503783 O\n0.917624 0.583856 0.689649 O\n0.336889 0.163111 0.750000 O\n0.669169 0.801922 0.338511 O\n0.163111 0.336889 0.250000 O\n0.276310 0.301334 0.416286 O\n0.419196 0.985677 0.918520 O\n0.698078 0.830831 0.161489 O\n0.583856 0.917624 0.310351 O\n0.673575 0.673575 0.000000 O\n0.730364 0.269636 0.802517 O\n0.985677 0.419196 0.081480 O\n0.769636 0.230364 0.302517 O\n0.663420 0.832005 0.949684 O\n0.896627 0.103373 0.302469 O\n0.360417 0.639583 0.526160 O\n0.330831 0.198078 0.661489 O\n0.292201 0.707799 0.894300 O\n0.612559 0.950672 0.496217 O\n0.603373 0.396627 0.802469 O\n0.707799 0.292201 0.105700 O\n0.031542 0.496965 0.838622 O\n0.103373 0.896627 0.697531 O\n0.830831 0.698078 0.838511 O\n0.832005 0.663420 0.050316 O\n0.503035 0.968458 0.838622 O\n0.405839 0.175672 0.917907 O\n0.396627 0.603373 0.197531 O\n0.167995 0.336580 0.949684 O\n0.996807 0.503193 0.750000 O\n0.332005 0.163420 0.449684 O\n0.691160 0.308840 0.934169 O\n0.198666 0.223690 0.083714 O\n0.223690 0.198666 0.916286 O\n0.836889 0.663111 0.750000 O\n0.586615 0.413385 0.603986 O\n0.207799 0.792201 0.394300 O\n0.723690 0.698666 0.583714 O\n0.549328 0.887441 0.003783 O\n0.663111 0.836889 0.250000 O\n0.950672 0.612559 0.503783 O\n0.610868 0.973688 0.916194 O\n0.110868 0.473688 0.583806 O\n0.324328 0.094161 0.582093 O\n0.230364 0.769636 0.697483 O\n0.503193 0.996807 0.250000 O\n0.169169 0.301922 0.161489 O\n0.887441 0.549328 0.996217 O\n0.916144 0.582376 0.810351 O\n0.301334 0.276310 0.583714 O\n0.198078 0.330831 0.338511 O\n0.026312 0.389132 0.916194 O\n0.919196 0.485677 0.581480 O\n0.474431 0.525569 0.927504 O\n0.139583 0.860417 0.026160 O\n0.473688 0.110868 0.416194 O\n0.968458 0.503035 0.161378 O\n0.776310 0.801334 0.083714 O\n0.080804 0.514323 0.418520 O\n0.973688 0.610868 0.083806 O\n0.698666 0.723690 0.416286 O\n0.301922 0.169169 0.838511 O\n0.836580 0.667995 0.449684 O\n0.905839 0.675672 0.582093 O\n0.112559 0.450672 0.003783 O\n0.525569 0.474431 0.072496 O\n0.163420 0.332005 0.550316 O\n0.792201 0.207799 0.605700 O\n0.580804 0.014323 0.081480 O\n0.824328 0.594161 0.917907 O\n0.413385 0.586615 0.396014 O\n0.826425 0.826425 0.500000 O\n0.082376 0.416144 0.310351 O\n0.336580 0.167995 0.050316 O\n0.667995 0.836580 0.550316 O\n0.003193 0.496807 0.250000 O\n0.003035 0.468458 0.661378 O\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7972785073941469,
"density_atomic": 0.05404139264428783,
"volume": 3108.728176303902,
"volume_molar": 11.14357063230964,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1404.84700201,
"energy_per_atom": -8.36218453577381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.90300201,
"band_gap": 5.3897,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.930000Z",
"spacegroup": 64
},
{
"id": "mp-667371",
"created_at": "2022-09-04T14:44:29.866973Z",
"structure_string": "Si56 O112\n1.0\n8.437512 0.000000 0.000000\n0.000000 12.520249 0.000000\n0.000000 0.000000 29.055481\nSi O\n56 112\ndirect\n0.434962 0.216184 0.041465 Si\n0.935751 0.267553 0.701447 Si\n0.431400 0.049496 0.393401 Si\n0.560161 0.544955 0.549326 Si\n0.436946 0.156376 0.556492 Si\n0.436121 0.633187 0.114895 Si\n0.068600 0.049496 0.393401 Si\n0.563054 0.843624 0.443508 Si\n0.431400 0.950504 0.893401 Si\n0.435751 0.732447 0.298553 Si\n0.568600 0.950504 0.606599 Si\n0.060161 0.544955 0.950674 Si\n0.065038 0.216184 0.041465 Si\n0.936946 0.156376 0.943508 Si\n0.931400 0.049496 0.106599 Si\n0.563879 0.366813 0.885105 Si\n0.563054 0.156376 0.943508 Si\n0.565038 0.216184 0.458535 Si\n0.068600 0.950504 0.893401 Si\n0.063879 0.366813 0.614895 Si\n0.060161 0.455045 0.450674 Si\n0.064249 0.267553 0.798553 Si\n0.063879 0.633187 0.114895 Si\n0.435751 0.267553 0.798553 Si\n0.563879 0.633187 0.385105 Si\n0.063275 0.965314 0.198675 Si\n0.934962 0.783817 0.958535 Si\n0.568600 0.049496 0.106599 Si\n0.434962 0.783817 0.541465 Si\n0.065038 0.783817 0.541465 Si\n0.063275 0.034686 0.698675 Si\n0.563275 0.034686 0.801325 Si\n0.439839 0.455045 0.450674 Si\n0.436946 0.843624 0.056492 Si\n0.936725 0.965314 0.301325 Si\n0.934962 0.216184 0.458535 Si\n0.565038 0.783817 0.958535 Si\n0.063054 0.156376 0.556492 Si\n0.560161 0.455045 0.049326 Si\n0.563275 0.965314 0.301325 Si\n0.063054 0.843624 0.056492 Si\n0.564249 0.267553 0.701447 Si\n0.939839 0.455045 0.049326 Si\n0.936121 0.633187 0.385105 Si\n0.931400 0.950504 0.606599 Si\n0.564249 0.732447 0.201447 Si\n0.436121 0.366813 0.614895 Si\n0.064249 0.732447 0.298553 Si\n0.939839 0.544955 0.549326 Si\n0.439839 0.544955 0.950674 Si\n0.936946 0.843624 0.443508 Si\n0.436725 0.034686 0.698675 Si\n0.935751 0.732447 0.201447 Si\n0.936121 0.366813 0.885105 Si\n0.936725 0.034686 0.801325 Si\n0.436725 0.965314 0.198675 Si\n0.250000 0.130777 0.564805 O\n0.017145 0.270994 0.579408 O\n0.500000 0.683873 0.250000 O\n0.750000 0.909900 0.598687 O\n0.538507 0.837984 0.312145 O\n0.017897 0.670607 0.946263 O\n0.043393 0.356957 0.838705 O\n0.973177 0.839575 0.498323 O\n0.517145 0.270994 0.920592 O\n0.038507 0.837984 0.187855 O\n0.036600 0.034813 0.338561 O\n0.456607 0.643043 0.338705 O\n0.500000 0.992987 0.250000 O\n0.517897 0.329393 0.053737 O\n0.750000 0.994251 0.305544 O\n0.470831 0.519003 0.090626 O\n0.750000 0.090100 0.098687 O\n0.553430 0.138019 0.413953 O\n0.982855 0.270994 0.920592 O\n0.250000 0.234580 0.028122 O\n0.750000 0.234663 0.706504 O\n0.463400 0.034813 0.338561 O\n0.250000 0.765420 0.528122 O\n0.500000 0.007013 0.750000 O\n0.529169 0.519003 0.409374 O\n0.250000 0.005749 0.694456 O\n0.750000 0.358426 0.871089 O\n0.750000 0.005749 0.805544 O\n0.250000 0.358426 0.628911 O\n0.750000 0.765420 0.971878 O\n0.250000 0.994251 0.194456 O\n0.750000 0.471787 0.054104 O\n0.250000 0.234663 0.793496 O\n0.043393 0.643043 0.338705 O\n0.956607 0.643043 0.161295 O\n0.029169 0.519003 0.090626 O\n0.970831 0.519003 0.409374 O\n0.482103 0.329393 0.446263 O\n0.053430 0.861981 0.586047 O\n0.946570 0.861981 0.913953 O\n0.982103 0.329393 0.053737 O\n0.963400 0.965187 0.661439 O\n0.543393 0.643043 0.161295 O\n0.456641 0.063987 0.920002 O\n0.470831 0.480997 0.590626 O\n0.526823 0.160425 0.998323 O\n0.456607 0.356957 0.838705 O\n0.538507 0.162016 0.812145 O\n0.750000 0.234580 0.471878 O\n0.982855 0.729006 0.420592 O\n0.017897 0.329393 0.446263 O\n0.517145 0.729006 0.420592 O\n0.250000 0.471787 0.445896 O\n0.250000 0.909900 0.901313 O\n0.536600 0.034813 0.161439 O\n0.000000 0.500000 0.000000 O\n0.750000 0.130777 0.935195 O\n0.482855 0.729006 0.079408 O\n0.961493 0.837984 0.312145 O\n0.000000 0.500000 0.500000 O\n0.461493 0.837984 0.187855 O\n0.482103 0.670607 0.946263 O\n0.963400 0.034813 0.161439 O\n0.517897 0.670607 0.553737 O\n0.250000 0.765337 0.293496 O\n0.536600 0.965187 0.661439 O\n0.026823 0.839575 0.001677 O\n0.038507 0.162016 0.687855 O\n0.029169 0.480997 0.590626 O\n0.543393 0.356957 0.661295 O\n0.463400 0.965187 0.838561 O\n0.000000 0.316127 0.750000 O\n0.946570 0.138019 0.413953 O\n0.750000 0.641574 0.371089 O\n0.473177 0.839575 0.001677 O\n0.956641 0.063987 0.579998 O\n0.482855 0.270994 0.579408 O\n0.961493 0.162016 0.812145 O\n0.000000 0.683873 0.250000 O\n0.017145 0.729006 0.079408 O\n0.456641 0.936013 0.420002 O\n0.000000 0.992987 0.250000 O\n0.500000 0.500000 0.500000 O\n0.250000 0.090100 0.401313 O\n0.553430 0.861981 0.913953 O\n0.473177 0.160425 0.501677 O\n0.750000 0.528213 0.554104 O\n0.036600 0.965187 0.838561 O\n0.026823 0.160425 0.501677 O\n0.500000 0.500000 0.000000 O\n0.500000 0.316127 0.750000 O\n0.543359 0.063987 0.579998 O\n0.250000 0.528213 0.945896 O\n0.750000 0.765337 0.206504 O\n0.956641 0.936013 0.079998 O\n0.446570 0.138019 0.086047 O\n0.053430 0.138019 0.086047 O\n0.043359 0.936013 0.420002 O\n0.043359 0.063987 0.920002 O\n0.446570 0.861981 0.586047 O\n0.529169 0.480997 0.909374 O\n0.970831 0.480997 0.909374 O\n0.250000 0.869223 0.064805 O\n0.250000 0.641574 0.128911 O\n0.973177 0.160425 0.998323 O\n0.526823 0.839575 0.498323 O\n0.000000 0.007013 0.750000 O\n0.750000 0.869223 0.435195 O\n0.956607 0.356957 0.661295 O\n0.461493 0.162016 0.687855 O\n0.982103 0.670607 0.553737 O\n0.543359 0.936013 0.079998 O\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.8202988359068117,
"density_atomic": 0.05473357841674062,
"volume": 3069.4137832693964,
"volume_molar": 11.002643960435973,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1404.8588153099995,
"energy_per_atom": -8.362254853035711,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.91481531,
"band_gap": 5.6417,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.84e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.468000Z",
"spacegroup": 57
},
{
"id": "mp-667373",
"created_at": "2022-09-04T14:42:40.213102Z",
"structure_string": "Si56 O112\n1.0\n8.550157 0.000000 0.000000\n0.000000 12.567605 0.000000\n0.000000 0.000000 29.319167\nSi O\n56 112\ndirect\n0.188960 0.722724 0.298813 Si\n0.311587 0.035987 0.700500 Si\n0.311040 0.722724 0.201187 Si\n0.188413 0.964013 0.200500 Si\n0.814469 0.961315 0.607666 Si\n0.682221 0.793340 0.538007 Si\n0.311587 0.964013 0.299500 Si\n0.814005 0.439984 0.453319 Si\n0.185531 0.038685 0.392334 Si\n0.184374 0.383107 0.888954 Si\n0.685531 0.038685 0.107666 Si\n0.185995 0.439984 0.453319 Si\n0.314469 0.038685 0.107666 Si\n0.811587 0.964013 0.200500 Si\n0.688960 0.722724 0.201187 Si\n0.682148 0.185622 0.940924 Si\n0.811040 0.277276 0.701187 Si\n0.685531 0.961315 0.892334 Si\n0.682148 0.814378 0.059076 Si\n0.815626 0.616893 0.111046 Si\n0.817852 0.814378 0.440924 Si\n0.315626 0.616893 0.388954 Si\n0.182148 0.814378 0.440924 Si\n0.817852 0.185622 0.559076 Si\n0.817779 0.206660 0.038007 Si\n0.314005 0.439984 0.046681 Si\n0.685995 0.439984 0.046681 Si\n0.182148 0.185622 0.559076 Si\n0.188413 0.035987 0.799500 Si\n0.188960 0.277276 0.701187 Si\n0.182221 0.793340 0.961993 Si\n0.814469 0.038685 0.392334 Si\n0.185531 0.961315 0.607666 Si\n0.815626 0.383107 0.888954 Si\n0.314005 0.560016 0.953319 Si\n0.685995 0.560016 0.953319 Si\n0.315626 0.383107 0.611046 Si\n0.185995 0.560016 0.546681 Si\n0.314469 0.961315 0.892334 Si\n0.814005 0.560016 0.546681 Si\n0.317779 0.793340 0.538007 Si\n0.817779 0.793340 0.961993 Si\n0.317779 0.206660 0.461993 Si\n0.317852 0.814378 0.059076 Si\n0.682221 0.206660 0.461993 Si\n0.688413 0.964013 0.299500 Si\n0.684374 0.383107 0.611046 Si\n0.184374 0.616893 0.111046 Si\n0.182221 0.206660 0.038007 Si\n0.311040 0.277276 0.798813 Si\n0.317852 0.185622 0.940924 Si\n0.811587 0.035987 0.799500 Si\n0.684374 0.616893 0.388954 Si\n0.688960 0.277276 0.798813 Si\n0.811040 0.722724 0.298813 Si\n0.688413 0.035987 0.700500 Si\n0.000000 0.026553 0.801594 O\n0.000000 0.730016 0.298447 O\n0.281801 0.329457 0.448329 O\n0.740138 0.500000 0.000000 O\n0.276467 0.514750 0.090470 O\n0.000000 0.062803 0.396733 O\n0.781801 0.329457 0.051671 O\n0.254565 0.642603 0.161321 O\n0.282552 0.869122 0.581565 O\n0.759862 0.500000 0.500000 O\n0.706670 0.719061 0.422491 O\n0.000000 0.589032 0.115133 O\n0.217448 0.130878 0.081565 O\n0.739322 0.840661 0.307884 O\n0.500000 0.783525 0.068887 O\n0.223533 0.485250 0.590470 O\n0.727202 0.076264 0.914749 O\n0.235272 0.038580 0.338777 O\n0.293330 0.280939 0.577509 O\n0.259862 0.500000 0.000000 O\n0.782552 0.869122 0.918435 O\n0.254565 0.357397 0.838679 O\n0.245435 0.642603 0.338679 O\n0.500000 0.410968 0.615133 O\n0.718199 0.329457 0.448329 O\n0.292159 0.829869 0.004587 O\n0.500000 0.805151 0.523292 O\n0.272798 0.923736 0.085251 O\n0.250000 0.322690 0.750000 O\n0.239322 0.840661 0.192116 O\n0.000000 0.414358 0.455186 O\n0.264728 0.961420 0.838777 O\n0.750000 0.322690 0.750000 O\n0.754565 0.357397 0.661321 O\n0.000000 0.805151 0.976708 O\n0.000000 0.410968 0.884867 O\n0.250000 0.677310 0.250000 O\n0.500000 0.062803 0.103267 O\n0.707841 0.829869 0.004587 O\n0.706670 0.280939 0.577509 O\n0.500000 0.194849 0.476708 O\n0.276467 0.485250 0.909530 O\n0.718199 0.670543 0.551671 O\n0.750000 0.004676 0.250000 O\n0.772798 0.076264 0.585251 O\n0.760678 0.840661 0.192116 O\n0.206670 0.280939 0.922491 O\n0.723533 0.514750 0.090470 O\n0.500000 0.973447 0.301594 O\n0.792159 0.829869 0.495413 O\n0.281801 0.670543 0.551671 O\n0.782552 0.130878 0.081565 O\n0.739322 0.159339 0.692116 O\n0.500000 0.589032 0.384867 O\n0.218199 0.329457 0.051671 O\n0.745435 0.357397 0.838679 O\n0.764728 0.038580 0.338777 O\n0.754565 0.642603 0.338679 O\n0.500000 0.026553 0.698406 O\n0.793330 0.280939 0.922491 O\n0.250000 0.995324 0.750000 O\n0.500000 0.937197 0.896733 O\n0.707841 0.170131 0.995413 O\n0.793330 0.719061 0.077509 O\n0.500000 0.414358 0.044814 O\n0.500000 0.216475 0.931113 O\n0.207841 0.829869 0.495413 O\n0.206670 0.719061 0.077509 O\n0.772798 0.923736 0.414749 O\n0.293330 0.719061 0.422491 O\n0.245435 0.357397 0.661321 O\n0.735272 0.961420 0.838777 O\n0.760678 0.159339 0.807884 O\n0.500000 0.585642 0.955186 O\n0.500000 0.269984 0.798447 O\n0.218199 0.670543 0.948329 O\n0.292159 0.170131 0.995413 O\n0.239322 0.159339 0.807884 O\n0.235272 0.961420 0.661223 O\n0.260678 0.159339 0.692116 O\n0.717448 0.130878 0.418435 O\n0.717448 0.869122 0.581565 O\n0.000000 0.973447 0.198406 O\n0.776467 0.485250 0.590470 O\n0.207841 0.170131 0.504587 O\n0.260678 0.840661 0.307884 O\n0.735272 0.038580 0.161223 O\n0.227202 0.076264 0.585251 O\n0.000000 0.269984 0.701553 O\n0.000000 0.585642 0.544814 O\n0.000000 0.194849 0.023292 O\n0.227202 0.923736 0.414749 O\n0.792159 0.170131 0.504587 O\n0.500000 0.730016 0.201553 O\n0.272798 0.076264 0.914749 O\n0.776467 0.514750 0.409530 O\n0.750000 0.677310 0.250000 O\n0.727202 0.923736 0.085251 O\n0.723533 0.485250 0.909530 O\n0.223533 0.514750 0.409530 O\n0.250000 0.004676 0.250000 O\n0.745435 0.642603 0.161321 O\n0.282552 0.130878 0.418435 O\n0.000000 0.216475 0.568887 O\n0.764728 0.961420 0.661223 O\n0.264728 0.038580 0.161223 O\n0.217448 0.869122 0.918435 O\n0.750000 0.995324 0.750000 O\n0.000000 0.783525 0.431113 O\n0.000000 0.937197 0.603267 O\n0.240138 0.500000 0.500000 O\n0.781801 0.670543 0.948329 O\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7734538495981673,
"density_atomic": 0.05332502193086118,
"volume": 3150.490968720486,
"volume_molar": 11.293273855204479,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1405.02265557,
"energy_per_atom": -8.363230092678572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1328.07865557,
"band_gap": 5.5745,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.293000Z",
"spacegroup": 53
},
{
"id": "mp-1204693",
"created_at": "2022-09-04T14:39:17.657759Z",
"structure_string": "Ba72 In32 S84 F72\n1.0\n-0.000000 -0.000000 12.888867\n22.461049 0.000000 -0.000000\n0.000000 22.461049 -0.000000\nBa In S F\n72 32 84 72\ndirect\n0.867703 0.055706 0.656172 Ba\n0.367703 0.055706 0.843828 Ba\n0.367703 0.444294 0.656172 Ba\n0.867703 0.444294 0.843828 Ba\n0.867703 0.656172 0.055706 Ba\n0.367703 0.843828 0.055706 Ba\n0.367703 0.656172 0.444294 Ba\n0.867703 0.843828 0.444294 Ba\n0.132297 0.944294 0.343828 Ba\n0.632297 0.944294 0.156172 Ba\n0.632297 0.555706 0.343828 Ba\n0.132297 0.555706 0.156172 Ba\n0.132297 0.343828 0.944294 Ba\n0.632297 0.156172 0.944294 Ba\n0.632297 0.343828 0.555706 Ba\n0.132297 0.156172 0.555706 Ba\n0.876044 0.053897 0.852654 Ba\n0.376044 0.053897 0.647346 Ba\n0.376044 0.446103 0.852654 Ba\n0.876044 0.446103 0.647346 Ba\n0.876044 0.852654 0.053897 Ba\n0.376044 0.647346 0.053897 Ba\n0.376044 0.852654 0.446103 Ba\n0.876044 0.647346 0.446103 Ba\n0.123956 0.946103 0.147346 Ba\n0.623956 0.946103 0.352654 Ba\n0.623956 0.553897 0.147346 Ba\n0.123956 0.553897 0.352654 Ba\n0.123956 0.147346 0.946103 Ba\n0.623956 0.352654 0.946103 Ba\n0.623956 0.147346 0.553897 Ba\n0.123956 0.352654 0.553897 Ba\n0.624072 0.750189 0.150519 Ba\n0.124072 0.750189 0.349481 Ba\n0.124072 0.749811 0.150519 Ba\n0.624072 0.749811 0.349481 Ba\n0.624072 0.150519 0.750189 Ba\n0.124072 0.349481 0.750189 Ba\n0.124072 0.150519 0.749811 Ba\n0.624072 0.349481 0.749811 Ba\n0.375928 0.249811 0.849481 Ba\n0.875928 0.249811 0.650519 Ba\n0.875928 0.250189 0.849481 Ba\n0.375928 0.250189 0.650519 Ba\n0.375928 0.849481 0.249811 Ba\n0.875928 0.650519 0.249811 Ba\n0.875928 0.849481 0.250189 Ba\n0.375928 0.650519 0.250189 Ba\n0.620233 0.540436 0.750345 Ba\n0.120233 0.540436 0.749655 Ba\n0.120233 0.959564 0.750345 Ba\n0.620233 0.959564 0.749655 Ba\n0.620233 0.750345 0.540436 Ba\n0.120233 0.749655 0.540436 Ba\n0.120233 0.750345 0.959564 Ba\n0.620233 0.749655 0.959564 Ba\n0.379767 0.459564 0.249655 Ba\n0.879767 0.459564 0.250345 Ba\n0.879767 0.040436 0.249655 Ba\n0.379767 0.040436 0.250345 Ba\n0.379767 0.249655 0.459564 Ba\n0.879767 0.250345 0.459564 Ba\n0.879767 0.249655 0.040436 Ba\n0.379767 0.250345 0.040436 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.500000 -0.000000 0.000000 Ba\n0.701341 0.750000 0.750000 Ba\n0.201341 0.750000 0.750000 Ba\n0.298660 0.250000 0.250000 Ba\n0.798659 0.250000 0.250000 Ba\n0.926591 0.662354 0.662354 In\n0.426591 0.662354 0.837646 In\n0.426591 0.837646 0.662354 In\n0.926591 0.837646 0.837646 In\n0.073409 0.337646 0.337646 In\n0.573409 0.337646 0.162354 In\n0.573409 0.162354 0.337646 In\n0.073409 0.162354 0.162354 In\n0.165784 0.575005 0.575005 In\n0.665784 0.575005 0.924995 In\n0.665784 0.924995 0.575005 In\n0.165784 0.924995 0.924995 In\n0.834216 0.424995 0.424995 In\n0.334216 0.424995 0.075005 In\n0.334216 0.075005 0.424995 In\n0.834216 0.075005 0.075005 In\n0.688455 0.581507 0.581507 In\n0.188455 0.581507 0.918493 In\n0.188455 0.918493 0.581507 In\n0.688455 0.918493 0.918493 In\n0.311545 0.418493 0.418493 In\n0.811545 0.418493 0.081507 In\n0.811545 0.081507 0.418493 In\n0.311545 0.081507 0.081507 In\n0.920441 0.659393 0.840607 In\n0.420441 0.659393 0.659393 In\n0.420441 0.840607 0.840607 In\n0.920441 0.840607 0.659393 In\n0.079559 0.340607 0.159393 In\n0.579559 0.340607 0.340607 In\n0.579559 0.159393 0.159393 In\n0.079559 0.159393 0.340607 In\n0.878873 0.583057 0.583057 S\n0.378873 0.583057 0.916943 S\n0.378873 0.916943 0.583057 S\n0.878873 0.916943 0.916943 S\n0.121127 0.416943 0.416943 S\n0.621127 0.416943 0.083057 S\n0.621127 0.083057 0.416943 S\n0.121127 0.083057 0.083057 S\n0.364072 0.580905 0.580905 S\n0.864072 0.580905 0.919095 S\n0.864072 0.919095 0.580905 S\n0.364072 0.919095 0.919095 S\n0.635928 0.419095 0.419095 S\n0.135928 0.419095 0.080905 S\n0.135928 0.080905 0.419095 S\n0.635928 0.080905 0.080905 S\n0.120823 0.654204 0.654204 S\n0.620823 0.654204 0.845796 S\n0.620823 0.845796 0.654204 S\n0.120823 0.845796 0.845796 S\n0.879177 0.345796 0.345796 S\n0.379177 0.345796 0.154204 S\n0.379177 0.154204 0.345796 S\n0.879177 0.154204 0.154204 S\n0.617030 0.655452 0.655452 S\n0.117030 0.655452 0.844548 S\n0.117030 0.844548 0.655452 S\n0.617030 0.844548 0.844548 S\n0.382970 0.344548 0.344548 S\n0.882970 0.344548 0.155452 S\n0.882970 0.155452 0.344548 S\n0.382970 0.155452 0.155452 S\n0.864105 0.599160 0.750685 S\n0.364105 0.599160 0.749315 S\n0.364105 0.900840 0.750685 S\n0.864105 0.900840 0.749315 S\n0.864105 0.750685 0.599160 S\n0.364105 0.749315 0.599160 S\n0.364105 0.750685 0.900840 S\n0.864105 0.749315 0.900840 S\n0.135895 0.400840 0.249315 S\n0.635895 0.400840 0.250685 S\n0.635895 0.099160 0.249315 S\n0.135895 0.099160 0.250685 S\n0.135895 0.249315 0.400840 S\n0.635895 0.250685 0.400840 S\n0.635895 0.249315 0.099160 S\n0.135895 0.250685 0.099160 S\n0.950686 0.750000 0.750000 S\n0.450686 0.750000 0.750000 S\n0.049314 0.250000 0.250000 S\n0.549314 0.250000 0.250000 S\n0.626638 0.615951 0.482434 S\n0.126638 0.615951 0.017566 S\n0.126638 0.884049 0.482434 S\n0.626638 0.884049 0.017566 S\n0.626638 0.482434 0.615951 S\n0.126638 0.017566 0.615951 S\n0.126638 0.482434 0.884049 S\n0.626638 0.017566 0.884049 S\n0.373362 0.384049 0.517566 S\n0.873362 0.384049 0.982434 S\n0.873362 0.115951 0.517566 S\n0.373362 0.115951 0.982434 S\n0.373362 0.517566 0.384049 S\n0.873362 0.982434 0.384049 S\n0.873362 0.517566 0.115951 S\n0.373362 0.982434 0.115951 S\n0.124815 0.620331 0.479982 S\n0.624815 0.620331 0.020018 S\n0.624815 0.879669 0.479982 S\n0.124815 0.879669 0.020018 S\n0.124815 0.479982 0.620331 S\n0.624815 0.020018 0.620331 S\n0.624815 0.479982 0.879669 S\n0.124815 0.020018 0.879669 S\n0.875185 0.379669 0.520018 S\n0.375185 0.379669 0.979982 S\n0.375185 0.120331 0.520018 S\n0.875185 0.120331 0.979982 S\n0.875185 0.520018 0.379669 S\n0.375185 0.979982 0.379669 S\n0.375185 0.520018 0.120331 S\n0.875185 0.979982 0.120331 S\n0.750000 0.250000 0.750000 F\n0.250000 0.250000 0.750000 F\n0.750000 0.750000 0.250000 F\n0.250000 0.750000 0.250000 F\n0.500000 0.652216 0.152216 F\n0.000000 0.652216 0.347784 F\n0.000000 0.847784 0.152216 F\n0.500000 0.847784 0.347784 F\n0.500000 0.152216 0.652216 F\n0.000000 0.347784 0.652216 F\n0.000000 0.152216 0.847784 F\n0.500000 0.347784 0.847784 F\n0.753622 0.051468 0.753558 F\n0.253622 0.051468 0.746442 F\n0.253622 0.448532 0.753558 F\n0.753622 0.448532 0.746442 F\n0.753622 0.753558 0.051468 F\n0.253622 0.746442 0.051468 F\n0.253622 0.753558 0.448532 F\n0.753622 0.746442 0.448532 F\n0.246378 0.948532 0.246442 F\n0.746378 0.948532 0.253558 F\n0.746378 0.551468 0.246442 F\n0.246378 0.551468 0.253558 F\n0.246378 0.246442 0.948532 F\n0.746378 0.253558 0.948532 F\n0.746378 0.246442 0.551468 F\n0.246378 0.253558 0.551468 F\n0.991165 0.052134 0.750525 F\n0.491165 0.052134 0.749475 F\n0.491165 0.447866 0.750525 F\n0.991165 0.447866 0.749475 F\n0.991165 0.750525 0.052134 F\n0.491165 0.749475 0.052134 F\n0.491165 0.750525 0.447866 F\n0.991165 0.749475 0.447866 F\n0.008835 0.947866 0.249475 F\n0.508835 0.947866 0.250525 F\n0.508835 0.552134 0.249475 F\n0.008835 0.552134 0.250525 F\n0.008835 0.249475 0.947866 F\n0.508835 0.250525 0.947866 F\n0.508835 0.249475 0.552134 F\n0.008835 0.250525 0.552134 F\n0.000000 0.151572 0.651572 F\n0.500000 0.151572 0.848428 F\n0.500000 0.348428 0.651572 F\n0.000000 0.348428 0.848428 F\n0.000000 0.651572 0.151572 F\n0.500000 0.848428 0.151572 F\n0.500000 0.651572 0.348428 F\n0.000000 0.848428 0.348428 F\n0.749993 0.653831 0.152586 F\n0.249993 0.653831 0.347414 F\n0.249993 0.846169 0.152586 F\n0.749993 0.846169 0.347414 F\n0.749993 0.152586 0.653831 F\n0.249993 0.347414 0.653831 F\n0.249993 0.152586 0.846169 F\n0.749993 0.347414 0.846169 F\n0.250007 0.346169 0.847414 F\n0.750007 0.346169 0.652586 F\n0.750007 0.153831 0.847414 F\n0.250007 0.153831 0.652586 F\n0.250007 0.847414 0.346169 F\n0.750007 0.652586 0.346169 F\n0.750007 0.847414 0.153831 F\n0.250007 0.652586 0.153831 F\n0.000000 0.250000 0.750000 F\n0.500000 0.250000 0.750000 F\n0.000000 0.750000 0.250000 F\n0.500000 0.750000 0.250000 F\n",
"nsites": 260,
"nelements": 4,
"elements": [
"Ba",
"In",
"S",
"F"
],
"chemical_system": "Ba-F-In-S",
"density": 4.500447797011929,
"density_atomic": 0.03998513210162641,
"volume": 6502.416931853138,
"volume_molar": 15.06095001685651,
"formula_full": "Ba72 In32 S84 F72",
"formula_reduced": "Ba18In8(S7F6)3",
"formula_anonymous": "A8B18C18D21",
"energy": -1405.9236205,
"energy_per_atom": -5.407398540384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1330.4076205,
"band_gap": 2.3067,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001813,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.554000Z",
"spacegroup": 138
},
{
"id": "mp-650814",
"created_at": "2022-09-04T14:46:24.210542Z",
"structure_string": "Ga8 Re16 C72 O72\n1.0\n-7.050891 7.050891 14.599052\n7.050891 -7.050891 14.599052\n7.050891 7.050891 -14.599052\nGa Re C O\n8 16 72 72\ndirect\n0.168412 0.111133 0.334387 Ga\n0.611133 0.776746 0.942722 Ga\n0.334024 0.668412 0.557278 Ga\n0.831589 0.888867 0.665613 Ga\n0.665976 0.331588 0.442722 Ga\n0.388867 0.223254 0.057278 Ga\n0.276746 0.834024 0.165613 Ga\n0.723254 0.165976 0.834387 Ga\n0.208638 0.171296 0.827731 Re\n0.880907 0.708638 0.537342 Re\n0.832539 0.082539 0.750000 Re\n0.167461 0.917461 0.250000 Re\n0.791362 0.828704 0.172269 Re\n0.843565 0.380907 0.672269 Re\n0.722313 0.972313 0.750000 Re\n0.671296 0.343565 0.962658 Re\n0.119093 0.291362 0.462658 Re\n0.328704 0.656435 0.037342 Re\n0.582539 0.332539 0.250000 Re\n0.472313 0.222313 0.250000 Re\n0.156435 0.619093 0.327731 Re\n0.417461 0.667461 0.750000 Re\n0.277687 0.027687 0.250000 Re\n0.527687 0.777687 0.750000 Re\n0.237726 0.567359 0.263120 C\n0.195761 0.025394 0.763120 C\n0.907787 0.332244 0.589578 C\n0.293398 0.125369 0.769238 C\n0.850684 0.033694 0.938536 C\n0.477984 0.775775 0.610876 C\n0.706602 0.874631 0.230762 C\n0.024160 0.793398 0.668029 C\n0.632892 0.022016 0.797791 C\n0.806726 0.232998 0.585258 C\n0.762274 0.432641 0.736880 C\n0.373864 0.803221 0.840616 C\n0.537395 0.466752 0.340616 C\n0.911987 0.571768 0.434060 C\n0.088013 0.428232 0.565940 C\n0.335101 0.132892 0.110876 C\n0.275166 0.592435 0.620248 C\n0.625369 0.356131 0.831971 C\n0.595158 0.912147 0.561464 C\n0.721468 0.306726 0.073728 C\n0.071768 0.137708 0.659781 C\n0.845081 0.224834 0.817269 C\n0.275775 0.164899 0.297791 C\n0.374631 0.643869 0.168029 C\n0.472187 0.654919 0.879752 C\n0.977927 0.411987 0.840219 C\n0.966752 0.126136 0.929357 C\n0.832244 0.742666 0.424457 C\n0.022073 0.588013 0.159781 C\n0.522016 0.224225 0.389124 C\n0.637708 0.477927 0.065940 C\n0.033248 0.873864 0.070643 C\n0.757334 0.681791 0.089578 C\n0.092213 0.667756 0.410422 C\n0.193274 0.767002 0.414742 C\n0.907565 0.027813 0.682731 C\n0.474606 0.737726 0.170367 C\n0.928232 0.862292 0.340219 C\n0.724225 0.835101 0.702209 C\n0.664899 0.867108 0.889124 C\n0.696779 0.037395 0.570643 C\n0.466306 0.904842 0.816990 C\n0.804239 0.974606 0.236880 C\n0.147740 0.221468 0.914742 C\n0.527813 0.345081 0.120248 C\n0.303221 0.962605 0.429357 C\n0.856131 0.524160 0.730762 C\n0.626136 0.196779 0.159384 C\n0.362292 0.522073 0.934060 C\n0.412147 0.350684 0.316990 C\n0.462605 0.533248 0.659384 C\n0.154919 0.775166 0.182731 C\n0.092435 0.972187 0.317269 C\n0.732998 0.647740 0.426272 C\n0.167756 0.257334 0.575543 C\n0.278532 0.693274 0.926272 C\n0.367108 0.977984 0.202209 C\n0.932641 0.695761 0.670367 C\n0.818209 0.407787 0.075543 C\n0.404842 0.087853 0.438536 C\n0.852260 0.778532 0.085258 C\n0.143869 0.475840 0.269238 C\n0.181791 0.592213 0.924457 C\n0.587853 0.649316 0.683010 C\n0.975840 0.206602 0.331971 C\n0.267002 0.352260 0.573728 C\n0.242666 0.318209 0.910422 C\n0.149316 0.966306 0.061464 C\n0.724834 0.407565 0.379752 C\n0.525394 0.262274 0.829633 C\n0.533694 0.095158 0.183010 C\n0.067359 0.304239 0.329633 C\n0.944883 0.306885 0.542459 O\n0.142745 0.690615 0.143415 O\n0.486717 0.453709 0.606641 O\n0.253997 0.078318 0.031098 O\n0.076070 0.930805 0.950635 O\n0.619923 0.013283 0.466992 O\n0.353313 0.387132 0.639656 O\n0.953709 0.847068 0.966992 O\n0.810337 0.058861 0.274941 O\n0.374565 0.423930 0.354734 O\n0.547220 0.222899 0.468902 O\n0.141094 0.394250 0.239526 O\n0.055117 0.693115 0.457541 O\n0.990934 0.119406 0.561486 O\n0.430805 0.980170 0.854734 O\n0.746003 0.921682 0.968902 O\n0.858906 0.605750 0.760474 O\n0.097576 0.555117 0.862001 O\n0.513283 0.546291 0.393359 O\n0.894250 0.154724 0.253156 O\n0.646687 0.612868 0.360344 O\n0.752524 0.286343 0.139656 O\n0.441139 0.216080 0.751476 O\n0.190615 0.547200 0.547870 O\n0.380594 0.442081 0.871528 O\n0.380077 0.986717 0.533008 O\n0.722899 0.753997 0.675680 O\n0.809385 0.452800 0.452130 O\n0.401568 0.641094 0.246844 O\n0.902424 0.444883 0.137999 O\n0.035396 0.310337 0.251476 O\n0.519830 0.874565 0.450635 O\n0.923930 0.069195 0.049365 O\n0.942081 0.570552 0.061486 O\n0.625435 0.576070 0.645266 O\n0.500670 0.357255 0.047870 O\n0.952800 0.000670 0.643415 O\n0.598432 0.358906 0.753156 O\n0.193115 0.235575 0.637999 O\n0.452780 0.777101 0.531098 O\n0.345276 0.098432 0.739526 O\n0.499330 0.642745 0.952130 O\n0.569195 0.019830 0.145265 O\n0.189663 0.941139 0.725059 O\n0.857255 0.309385 0.856585 O\n0.558861 0.783920 0.248524 O\n0.112868 0.252524 0.966180 O\n0.070552 0.509066 0.628472 O\n0.057919 0.429448 0.938514 O\n0.652932 0.119923 0.106641 O\n0.929448 0.490934 0.371528 O\n0.735575 0.597576 0.042459 O\n0.964604 0.689663 0.748524 O\n0.578318 0.047220 0.824320 O\n0.283920 0.535396 0.225059 O\n0.347068 0.880077 0.893359 O\n0.264425 0.402424 0.957541 O\n0.619406 0.557919 0.128472 O\n0.806885 0.764425 0.362001 O\n0.480170 0.125435 0.549365 O\n0.654724 0.901568 0.260474 O\n0.277101 0.246003 0.324320 O\n0.786343 0.146687 0.533820 O\n0.009066 0.880594 0.438514 O\n0.247476 0.713657 0.860344 O\n0.047200 0.999330 0.356585 O\n0.046291 0.152932 0.033008 O\n0.421682 0.952780 0.175680 O\n0.213657 0.853313 0.466180 O\n0.887132 0.747476 0.033820 O\n0.105750 0.845276 0.746844 O\n0.716080 0.464604 0.774941 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Ga",
"Re",
"C",
"O"
],
"chemical_system": "C-Ga-O-Re",
"density": 3.1766436491412353,
"density_atomic": 0.057867754858035914,
"volume": 2903.171211880365,
"volume_molar": 10.406729576382943,
"formula_full": "Ga8 Re16 C72 O72",
"formula_reduced": "GaRe2(CO)9",
"formula_anonymous": "AB2C9D9",
"energy": -1408.24469128,
"energy_per_atom": -8.382408876666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1358.78069128,
"band_gap": 2.8405,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.057000Z",
"spacegroup": 88
},
{
"id": "mp-680380",
"created_at": "2022-09-04T14:44:30.246014Z",
"structure_string": "Ca28 Ta28 O98\n1.0\n7.391778 0.003342 -0.643461\n-3.696634 6.433297 -0.005576\n0.016576 0.008271 42.936321\nCa Ta O\n28 28 98\ndirect\n0.023380 0.515293 0.002388 Ca\n0.717726 0.840760 0.572589 Ca\n0.638388 0.059538 0.212473 Ca\n0.554681 0.263909 0.356204 Ca\n0.224997 0.111486 0.857975 Ca\n0.253510 0.367022 0.142025 Ca\n0.841448 0.408321 0.285582 Ca\n0.127044 0.042526 0.710795 Ca\n0.122739 0.555866 0.714418 Ca\n0.907705 0.198478 0.643796 Ca\n0.775658 0.141051 0.428414 Ca\n0.847065 0.425915 0.787527 Ca\n0.877812 0.675698 0.073177 Ca\n0.746881 0.861459 0.140780 Ca\n0.223910 0.856569 0.569305 Ca\n0.331732 0.416250 0.289205 Ca\n0.260155 0.871321 0.141420 Ca\n0.512088 0.512088 0.000000 Ca\n0.729901 0.118735 0.858580 Ca\n0.712637 0.347244 0.571586 Ca\n0.720679 0.606101 0.859220 Ca\n0.992507 0.492507 0.500000 Ca\n0.840618 0.905558 0.287934 Ca\n0.512905 0.020992 0.997612 Ca\n0.617623 0.552684 0.712066 Ca\n0.287264 0.654605 0.430695 Ca\n0.602522 0.804635 0.926823 Ca\n0.268170 0.145136 0.427411 Ca\n0.130445 0.041931 0.211209 Ta\n0.135567 0.547440 0.216040 Ta\n0.830722 0.919235 0.788791 Ta\n0.379041 0.189232 0.069281 Ta\n0.920058 0.699794 0.641961 Ta\n0.650784 0.077988 0.715978 Ta\n0.494425 0.994425 0.500000 Ta\n0.057833 0.278097 0.358039 Ta\n0.772919 0.606803 0.428377 Ta\n0.558618 0.773777 0.358856 Ta\n0.058548 0.774127 0.356081 Ta\n0.753696 0.376026 0.144195 Ta\n0.971329 0.971329 0.000000 Ta\n0.418046 0.702467 0.643919 Ta\n0.991741 0.991058 0.498108 Ta\n0.328579 0.415316 0.781476 Ta\n0.178426 0.344541 0.571623 Ta\n0.633840 0.547103 0.218524 Ta\n0.119951 0.309760 0.930719 Ta\n0.362010 0.934806 0.284022 Ta\n0.331401 0.919527 0.783960 Ta\n0.492949 0.493632 0.501892 Ta\n0.620599 0.312199 0.929373 Ta\n0.231831 0.609501 0.855805 Ta\n0.382826 0.691226 0.070627 Ta\n0.882455 0.190264 0.071759 Ta\n0.118505 0.810696 0.928241 Ta\n0.414920 0.199762 0.641144 Ta\n0.150882 0.376848 0.884848 O\n0.011391 0.234099 0.310914 O\n0.386822 0.689118 0.493604 O\n0.411454 0.610964 0.205451 O\n0.617065 0.743420 0.404022 O\n0.930225 0.902336 0.453378 O\n0.405513 0.206003 0.794549 O\n0.927366 0.461593 0.839423 O\n0.892221 0.932446 0.834016 O\n0.479518 0.488509 0.062880 O\n0.641175 0.577788 0.263548 O\n0.712377 0.795784 0.637056 O\n0.054405 0.029936 0.915547 O\n0.344269 0.838993 0.371805 O\n0.931006 0.200133 0.593112 O\n0.114389 0.138858 0.084453 O\n0.102746 0.248277 0.975176 O\n0.104522 0.858086 0.973729 O\n0.905483 0.182576 0.695333 O\n0.528638 0.771173 0.875266 O\n0.487242 0.210149 0.304667 O\n0.925687 0.707012 0.595682 O\n0.814520 0.612994 0.920812 O\n0.376628 0.426963 0.656993 O\n0.070493 0.261501 0.225439 O\n0.817873 0.209499 0.921857 O\n0.940546 0.469566 0.351009 O\n0.843912 0.455490 0.226074 O\n0.884356 0.130793 0.026271 O\n0.486507 0.808509 0.314349 O\n0.390640 0.667099 0.117443 O\n0.036062 0.845054 0.774561 O\n0.633847 0.020788 0.796275 O\n0.005848 0.750147 0.401506 O\n0.356864 0.473282 0.351151 O\n0.444523 0.996005 0.453346 O\n0.215823 0.633615 0.261460 O\n0.697907 0.852808 0.977619 O\n0.637642 0.501771 0.170423 O\n0.653105 0.244467 0.057507 O\n0.636808 0.612382 0.787789 O\n0.107272 0.798437 0.311813 O\n0.607021 0.337894 0.406888 O\n0.425685 0.014019 0.936796 O\n0.287642 0.896016 0.078143 O\n0.942178 0.503493 0.449433 O\n0.492000 0.266034 0.115152 O\n0.613354 0.031510 0.263615 O\n0.186960 0.595598 0.942493 O\n0.033957 0.211786 0.783765 O\n0.054060 0.492745 0.550567 O\n0.542659 0.991177 0.546654 O\n0.339398 0.213043 0.595978 O\n0.372154 0.954363 0.738540 O\n0.692182 0.893708 0.079188 O\n0.769970 0.719635 0.343007 O\n0.602558 0.299817 0.507200 O\n0.448958 0.476848 0.546622 O\n0.208488 0.268142 0.486482 O\n0.875189 0.720288 0.022381 O\n0.544646 0.515940 0.456146 O\n0.077223 0.488889 0.063204 O\n0.122131 0.005713 0.648849 O\n0.895908 0.653372 0.124734 O\n0.374980 0.718050 0.024353 O\n0.024109 0.464167 0.171197 O\n0.195513 0.893218 0.506396 O\n0.824593 0.849019 0.212211 O\n0.098430 0.058205 0.165984 O\n0.428021 0.250192 0.216235 O\n0.273102 0.127571 0.024824 O\n0.792618 0.095359 0.492800 O\n0.767895 0.349739 0.736385 O\n0.162401 0.991019 0.258383 O\n0.467189 0.972464 0.628195 O\n0.622170 0.087943 0.160577 O\n0.710996 0.396297 0.634544 O\n0.331348 0.467219 0.829577 O\n0.425629 0.416638 0.937120 O\n0.059794 0.088500 0.543854 O\n0.229417 0.617838 0.773926 O\n0.224513 0.837572 0.203725 O\n0.118558 0.589538 0.648991 O\n0.158728 0.075322 0.362944 O\n0.149942 0.773592 0.884592 O\n0.348641 0.604341 0.598494 O\n0.781660 0.722005 0.513518 O\n0.549656 0.273197 0.882557 O\n0.292970 0.852911 0.828803 O\n0.732636 0.904019 0.741617 O\n0.923184 0.700476 0.689086 O\n0.314241 0.377627 0.736452 O\n0.111330 0.330004 0.404318 O\n0.693697 0.350627 0.975647 O\n0.761753 0.076452 0.365456 O\n0.494160 0.172158 0.685651 O\n0.889000 0.265350 0.115408 O\n0.486624 0.795459 0.688187 O\n",
"nsites": 154,
"nelements": 3,
"elements": [
"Ca",
"Ta",
"O"
],
"chemical_system": "Ca-O-Ta",
"density": 6.306453154850821,
"density_atomic": 0.07540180028729022,
"volume": 2042.391553162403,
"volume_molar": 7.986733389726632,
"formula_full": "Ca28 Ta28 O98",
"formula_reduced": "Ca2Ta2O7",
"formula_anonymous": "A2B2C7",
"energy": -1409.77174349,
"energy_per_atom": -9.154361970714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1342.44574349,
"band_gap": 3.3219000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012986,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.946000Z",
"spacegroup": 5
},
{
"id": "mp-1024087",
"created_at": "2022-09-04T14:42:11.820614Z",
"structure_string": "Zr63 S128\n1.0\n-7.360440 -12.754194 -0.005655\n-7.355575 12.751372 0.014206\n0.014189 -0.019658 -25.193701\nZr S\n63 128\ndirect\n0.999925 0.999938 0.000789 Zr\n0.000001 1.000002 0.750000 Zr\n0.999990 0.000054 0.499208 Zr\n0.996803 -0.000046 0.250035 Zr\n0.999929 0.249990 0.000793 Zr\n0.000001 0.250003 0.749997 Zr\n0.999986 0.249936 0.499203 Zr\n0.996750 0.246766 0.250017 Zr\n0.999984 0.499984 0.000375 Zr\n-0.000003 0.500003 0.749963 Zr\n0.999995 0.499982 0.498938 Zr\n0.999609 0.499253 0.250562 Zr\n0.999984 0.750006 0.000374 Zr\n-0.000003 0.750004 0.749963 Zr\n0.999990 0.750013 0.498939 Zr\n0.999614 0.750351 0.250552 Zr\n0.750041 0.750058 0.000797 Zr\n0.749997 0.749997 0.750001 Zr\n0.749958 0.750010 0.499204 Zr\n0.750028 0.753265 0.250018 Zr\n0.749990 0.999994 0.001110 Zr\n0.750000 1.000000 0.750000 Zr\n0.750011 0.000005 0.498891 Zr\n0.750042 0.249990 0.000796 Zr\n0.750003 0.250003 0.749999 Zr\n0.749959 0.249941 0.499202 Zr\n0.749971 0.246735 0.249982 Zr\n0.750032 0.500025 0.000552 Zr\n0.750000 0.500000 0.750000 Zr\n0.749968 0.499976 0.499448 Zr\n0.750000 0.500000 0.250000 Zr\n0.500005 0.500018 0.001061 Zr\n0.500003 0.499998 0.750037 Zr\n0.500015 0.500016 0.499625 Zr\n0.500391 0.500747 0.249438 Zr\n0.500014 0.750063 0.000796 Zr\n0.499999 0.749997 0.750002 Zr\n0.500072 0.750011 0.499207 Zr\n0.503249 0.753234 0.249984 Zr\n0.500009 0.999946 0.000792 Zr\n0.499998 -0.000002 0.750000 Zr\n0.500074 0.000062 0.499210 Zr\n0.503197 1.000045 0.249966 Zr\n0.500009 0.249987 0.001061 Zr\n0.500004 0.249996 0.750037 Zr\n0.500015 0.249994 0.499626 Zr\n0.500385 0.249648 0.249448 Zr\n0.249977 0.249994 0.001055 Zr\n0.250001 0.249997 0.750037 Zr\n0.249983 0.249988 0.499627 Zr\n0.249293 0.249644 0.249444 Zr\n0.249984 0.500027 0.000554 Zr\n0.250000 0.500000 0.750000 Zr\n0.250016 0.499972 0.499446 Zr\n0.250001 0.500001 0.250000 Zr\n0.250018 0.750012 0.000372 Zr\n0.249999 0.750003 0.749963 Zr\n0.250022 0.750006 0.498945 Zr\n0.250707 0.750355 0.250556 Zr\n0.249975 0.999955 0.000550 Zr\n0.250000 1.000000 0.750000 Zr\n0.250024 0.000045 0.499450 Zr\n0.250000 0.000000 0.250000 Zr\n0.916464 0.083155 0.942870 S\n0.916658 0.083256 0.692030 S\n0.916835 0.083339 0.441165 S\n0.921631 0.085810 0.193057 S\n0.916488 0.332921 0.942618 S\n0.916644 0.333237 0.692018 S\n0.916497 0.332919 0.441130 S\n0.917559 0.335071 0.191598 S\n0.916494 0.583177 0.942384 S\n0.916632 0.583243 0.692007 S\n0.916301 0.583093 0.441222 S\n0.916871 0.583364 0.192203 S\n0.916482 0.833432 0.942610 S\n0.916646 0.833269 0.692019 S\n0.916496 0.833436 0.441129 S\n0.917585 0.832343 0.191591 S\n0.666766 0.833459 0.942871 S\n0.666659 0.833256 0.692031 S\n0.666594 0.833092 0.441165 S\n0.664138 0.828370 0.193124 S\n0.666749 0.083159 0.942867 S\n0.666659 0.083256 0.692031 S\n0.666578 0.083345 0.441171 S\n0.664109 0.085774 0.193128 S\n0.666377 0.332960 0.942791 S\n0.666634 0.333247 0.692043 S\n0.666381 0.333251 0.441531 S\n0.666388 0.333935 0.191642 S\n0.666365 0.583282 0.942791 S\n0.666635 0.583247 0.692042 S\n0.666382 0.582982 0.441529 S\n0.666397 0.582314 0.191626 S\n0.416976 0.583294 0.942790 S\n0.416674 0.583246 0.692046 S\n0.416667 0.582987 0.441532 S\n0.415991 0.582299 0.191625 S\n0.416997 0.833434 0.942612 S\n0.416684 0.833268 0.692021 S\n0.417002 0.833427 0.441127 S\n0.414820 0.832349 0.191598 S\n0.416966 0.083535 0.942784 S\n0.416669 0.083278 0.692043 S\n0.416679 0.083554 0.441533 S\n0.415970 0.083530 0.191635 S\n0.416656 0.333263 0.943056 S\n0.416662 0.333252 0.692078 S\n0.416676 0.333268 0.441720 S\n0.416688 0.333276 0.191624 S\n0.166621 0.332957 0.942791 S\n0.166673 0.333244 0.692045 S\n0.166935 0.333245 0.441530 S\n0.167646 0.333949 0.191633 S\n0.166739 0.583172 0.942387 S\n0.166669 0.583243 0.692008 S\n0.166857 0.583088 0.441227 S\n0.166533 0.583360 0.192203 S\n0.166739 0.833427 0.942384 S\n0.166671 0.833282 0.692008 S\n0.166847 0.833643 0.441229 S\n0.166538 0.833036 0.192204 S\n0.166624 0.083544 0.942788 S\n0.166670 0.083279 0.692043 S\n0.166947 0.083552 0.441530 S\n0.167646 0.083534 0.191625 S\n0.833340 0.916744 0.807969 S\n0.833251 0.916841 0.557133 S\n0.835890 0.914228 0.306872 S\n0.833421 0.916656 0.058829 S\n0.833341 0.166744 0.807969 S\n0.833231 0.166531 0.557129 S\n0.835862 0.171631 0.306876 S\n0.833412 0.166911 0.058835 S\n0.833365 0.416753 0.807958 S\n0.833635 0.416717 0.557209 S\n0.833601 0.417686 0.308374 S\n0.833619 0.417018 0.058471 S\n0.833365 0.666753 0.807957 S\n0.833624 0.667040 0.557209 S\n0.833611 0.666065 0.308358 S\n0.833622 0.666751 0.058470 S\n0.583357 0.666764 0.807982 S\n0.583511 0.667080 0.557382 S\n0.582440 0.664929 0.308401 S\n0.583506 0.667081 0.058867 S\n0.583341 0.916744 0.807970 S\n0.583534 0.916844 0.557130 S\n0.578368 0.914190 0.306943 S\n0.583166 0.916662 0.058836 S\n0.583354 0.166731 0.807981 S\n0.583519 0.166568 0.557390 S\n0.582415 0.167657 0.308409 S\n0.583504 0.166564 0.058871 S\n0.583368 0.416757 0.807993 S\n0.583505 0.416823 0.557616 S\n0.583128 0.416636 0.307797 S\n0.583699 0.416907 0.058778 S\n0.333329 0.416756 0.807991 S\n0.333261 0.416828 0.557613 S\n0.333467 0.416641 0.307797 S\n0.333141 0.416913 0.058773 S\n0.333327 0.666756 0.807955 S\n0.333379 0.667044 0.557209 S\n0.332357 0.666056 0.308370 S\n0.333064 0.666755 0.058470 S\n0.333330 0.916721 0.807957 S\n0.333376 0.916456 0.557212 S\n0.332354 0.916466 0.308375 S\n0.333053 0.916447 0.058470 S\n0.333329 0.166718 0.807992 S\n0.333262 0.166573 0.557616 S\n0.333462 0.166964 0.307796 S\n0.333154 0.166357 0.058771 S\n0.083315 0.166732 0.807979 S\n0.083010 0.166566 0.557388 S\n0.085180 0.167651 0.308402 S\n0.082999 0.166573 0.058873 S\n0.083326 0.416754 0.807954 S\n0.083022 0.416705 0.557209 S\n0.084009 0.417702 0.308375 S\n0.083332 0.417011 0.058468 S\n0.083339 0.666749 0.807922 S\n0.083344 0.666737 0.556943 S\n0.083312 0.666724 0.308376 S\n0.083325 0.666733 0.058279 S\n0.083330 0.916722 0.807957 S\n0.083034 0.916464 0.557216 S\n0.084029 0.916471 0.308365 S\n0.083321 0.916446 0.058467 S\n",
"nsites": 191,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 3.459885453803593,
"density_atomic": 0.04039676860871691,
"volume": 4728.1009491136765,
"volume_molar": 14.907481383796942,
"formula_full": "Zr63 S128",
"formula_reduced": "Zr63S128",
"formula_anonymous": "A63B128",
"energy": -1413.31475425,
"energy_per_atom": -7.399553687172776,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1348.93075425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0737017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.075000Z",
"spacegroup": 164
},
{
"id": "mp-619577",
"created_at": "2022-09-04T14:48:03.469945Z",
"structure_string": "K16 V16 P32 O120\n1.0\n9.660646 0.000000 0.000000\n0.000000 11.671497 0.000000\n0.000000 0.000000 22.407300\nK V P O\n16 16 32 120\ndirect\n0.065861 0.346032 0.438307 K\n0.565861 0.653968 0.061693 K\n0.934139 0.653968 0.561693 K\n0.036374 0.800248 0.865003 K\n0.565861 0.153968 0.438307 K\n0.463626 0.300248 0.134997 K\n0.434139 0.846032 0.561693 K\n0.536374 0.199752 0.634997 K\n0.036374 0.300248 0.634997 K\n0.065861 0.846032 0.061693 K\n0.934139 0.153968 0.938307 K\n0.536374 0.699752 0.865003 K\n0.463626 0.800248 0.365003 K\n0.434139 0.346032 0.938307 K\n0.963626 0.199752 0.134997 K\n0.963626 0.699752 0.365003 K\n0.757882 0.880480 0.469613 V\n0.257882 0.619520 0.469613 V\n0.016712 0.568038 0.724931 V\n0.483288 0.068038 0.275069 V\n0.242118 0.619520 0.969613 V\n0.257882 0.119520 0.030387 V\n0.516712 0.931962 0.724931 V\n0.983288 0.431962 0.275069 V\n0.742118 0.380480 0.530387 V\n0.757882 0.380480 0.030387 V\n0.016712 0.068038 0.775069 V\n0.483288 0.568038 0.224931 V\n0.516712 0.431962 0.775069 V\n0.983288 0.931962 0.224931 V\n0.242118 0.119520 0.530387 V\n0.742118 0.880480 0.969613 V\n0.719498 0.940177 0.113019 P\n0.125243 0.380517 0.029949 P\n0.219498 0.559823 0.113019 P\n0.480582 0.348916 0.308334 P\n0.374757 0.880517 0.970051 P\n0.270159 0.527034 0.332122 P\n0.280502 0.059823 0.886981 P\n0.229841 0.027034 0.667878 P\n0.874757 0.119483 0.529949 P\n0.719498 0.440177 0.386981 P\n0.125243 0.880517 0.470051 P\n0.770159 0.472966 0.167878 P\n0.780502 0.440177 0.886981 P\n0.729841 0.472966 0.667878 P\n0.874757 0.619483 0.970051 P\n0.219498 0.059823 0.386981 P\n0.519418 0.651084 0.691666 P\n0.729841 0.972966 0.832122 P\n0.374757 0.380517 0.529949 P\n0.270159 0.027034 0.167878 P\n0.229841 0.527034 0.832122 P\n0.980582 0.151084 0.308334 P\n0.019418 0.348916 0.808334 P\n0.770159 0.972966 0.332122 P\n0.625243 0.119483 0.029949 P\n0.980582 0.651084 0.191666 P\n0.625243 0.619483 0.470051 P\n0.480582 0.848916 0.191666 P\n0.780502 0.940177 0.613019 P\n0.019418 0.848916 0.691666 P\n0.280502 0.559823 0.613019 P\n0.519418 0.151084 0.808334 P\n0.874279 0.869614 0.659054 O\n0.625591 0.525432 0.162331 O\n0.017716 0.671113 0.976092 O\n0.551923 0.276356 0.816103 O\n0.448077 0.223644 0.316103 O\n0.167448 0.961256 0.520765 O\n0.905487 0.414409 0.536122 O\n0.702481 0.884432 0.881120 O\n0.374279 0.630386 0.659054 O\n0.625721 0.869614 0.159054 O\n0.874698 0.580196 0.152129 O\n0.014202 0.896141 0.754574 O\n0.374698 0.919804 0.152129 O\n0.482284 0.671113 0.476092 O\n0.756178 0.358046 0.939250 O\n0.051923 0.223644 0.816103 O\n0.625591 0.025432 0.337669 O\n0.194956 0.073590 0.729429 O\n0.594513 0.914409 0.463878 O\n0.832552 0.538744 0.020765 O\n0.344930 0.515772 0.144656 O\n0.155070 0.515772 0.644656 O\n0.583668 0.617698 0.276504 O\n0.260302 0.291434 0.541388 O\n0.482284 0.171113 0.023908 O\n0.405487 0.085591 0.536122 O\n0.167448 0.461256 0.979235 O\n0.194956 0.573590 0.770571 O\n0.702481 0.384432 0.618880 O\n0.916332 0.617698 0.776504 O\n0.517716 0.828887 0.976092 O\n0.916332 0.117698 0.723496 O\n0.260302 0.791434 0.958612 O\n0.874698 0.080196 0.347871 O\n0.485798 0.396141 0.245426 O\n0.760302 0.208566 0.541388 O\n0.379517 0.457653 0.591858 O\n0.305044 0.573590 0.270571 O\n0.017716 0.171113 0.523908 O\n0.985798 0.603859 0.254574 O\n0.667448 0.038744 0.979235 O\n0.985798 0.103859 0.245426 O\n0.305044 0.073590 0.229429 O\n0.594513 0.414409 0.036122 O\n0.125302 0.419804 0.847871 O\n0.014202 0.396141 0.745426 O\n0.620483 0.042347 0.091858 O\n0.583668 0.117698 0.223496 O\n0.125721 0.630386 0.159054 O\n0.256178 0.141954 0.939250 O\n0.485798 0.896141 0.254574 O\n0.739698 0.708566 0.458612 O\n0.297519 0.115568 0.118880 O\n0.625302 0.080196 0.847871 O\n0.797519 0.384432 0.118880 O\n0.739698 0.208566 0.041388 O\n0.083668 0.382302 0.223496 O\n0.202481 0.115568 0.618880 O\n0.379517 0.957653 0.908142 O\n0.879517 0.042347 0.591858 O\n0.948077 0.276356 0.316103 O\n0.239698 0.291434 0.041388 O\n0.125302 0.919804 0.652129 O\n0.374279 0.130386 0.840946 O\n0.743822 0.858046 0.060750 O\n0.760302 0.708566 0.958612 O\n0.332552 0.961256 0.020765 O\n0.374409 0.474568 0.837669 O\n0.332552 0.461256 0.479235 O\n0.405487 0.585591 0.963878 O\n0.344930 0.015772 0.355344 O\n0.625302 0.580196 0.652129 O\n0.844930 0.984228 0.144656 O\n0.448077 0.723644 0.183897 O\n0.655070 0.984228 0.644656 O\n0.879517 0.542347 0.908142 O\n0.416332 0.882302 0.776504 O\n0.051923 0.723644 0.683897 O\n0.094513 0.085591 0.036122 O\n0.374698 0.419804 0.347871 O\n0.120483 0.457653 0.091858 O\n0.844930 0.484228 0.355344 O\n0.620483 0.542347 0.408142 O\n0.743822 0.358046 0.439250 O\n0.202481 0.615568 0.881120 O\n0.125721 0.130386 0.340946 O\n0.874279 0.369614 0.840946 O\n0.694956 0.426410 0.729429 O\n0.416332 0.382302 0.723496 O\n0.155070 0.015772 0.855344 O\n0.832552 0.038744 0.479235 O\n0.948077 0.776356 0.183897 O\n0.874409 0.025432 0.837669 O\n0.625721 0.369614 0.340946 O\n0.982284 0.328887 0.023908 O\n0.982284 0.828887 0.476092 O\n0.756178 0.858046 0.560750 O\n0.239698 0.791434 0.458612 O\n0.514202 0.103859 0.745426 O\n0.805044 0.426410 0.229429 O\n0.694956 0.926410 0.770571 O\n0.083668 0.882302 0.276504 O\n0.655070 0.484228 0.855344 O\n0.667448 0.538744 0.520765 O\n0.243822 0.141954 0.439250 O\n0.517716 0.328887 0.523908 O\n0.514202 0.603859 0.754574 O\n0.120483 0.957653 0.408142 O\n0.125591 0.974568 0.162331 O\n0.905487 0.914409 0.963878 O\n0.874409 0.525432 0.662331 O\n0.297519 0.615568 0.381120 O\n0.797519 0.884432 0.381120 O\n0.256178 0.641954 0.560750 O\n0.094513 0.585591 0.463878 O\n0.243822 0.641954 0.060750 O\n0.551923 0.776356 0.683897 O\n0.374409 0.974568 0.662331 O\n0.125591 0.474568 0.337669 O\n0.805044 0.926410 0.270571 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"K",
"V",
"P",
"O"
],
"chemical_system": "K-O-P-V",
"density": 2.860146633646687,
"density_atomic": 0.0728275270508065,
"volume": 2526.5172037440802,
"volume_molar": 8.269044692124158,
"formula_full": "K16 V16 P32 O120",
"formula_reduced": "K2V2P4O15",
"formula_anonymous": "A2B2C4D15",
"energy": -1414.77650196,
"energy_per_atom": -7.689002728043477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1305.13650196,
"band_gap": 2.8177000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.6866068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.567000Z",
"spacegroup": 61
},
{
"id": "mp-704102",
"created_at": "2022-09-04T14:39:16.060507Z",
"structure_string": "Mo24 S24 O144\n1.0\n8.799899 0.000000 0.000000\n0.000000 12.375577 0.000000\n0.000000 0.000000 25.444965\nMo S O\n24 24 144\ndirect\n0.499523 0.745330 0.338384 Mo\n0.015927 0.238647 0.491732 Mo\n0.479839 0.490305 0.171537 Mo\n0.001277 0.489833 0.321196 Mo\n0.009616 0.478838 0.004866 Mo\n0.000477 0.745330 0.838384 Mo\n0.023357 0.248953 0.845628 Mo\n0.976643 0.748953 0.154372 Mo\n0.984073 0.738647 0.508268 Mo\n0.498723 0.489833 0.821196 Mo\n0.490384 0.478838 0.504866 Mo\n0.979839 0.990305 0.328463 Mo\n0.509616 0.978838 0.495134 Mo\n0.990384 0.978838 0.995134 Mo\n0.515927 0.738647 0.008268 Mo\n0.998723 0.989833 0.678804 Mo\n0.501277 0.989833 0.178804 Mo\n0.523357 0.748953 0.654372 Mo\n0.500477 0.245330 0.661616 Mo\n0.999523 0.245330 0.161616 Mo\n0.520161 0.990305 0.828463 Mo\n0.476643 0.248953 0.345628 Mo\n0.020161 0.490305 0.671537 Mo\n0.484073 0.238647 0.991732 Mo\n0.879514 0.226808 0.976798 S\n0.093007 0.738402 0.366988 S\n0.138330 0.736619 0.706045 S\n0.883880 0.488816 0.463338 S\n0.616120 0.488816 0.963338 S\n0.403434 0.996614 0.690534 S\n0.638330 0.236619 0.793955 S\n0.861670 0.236619 0.293955 S\n0.865691 0.503039 0.131813 S\n0.903434 0.496614 0.809466 S\n0.120486 0.726808 0.023202 S\n0.383880 0.988816 0.036662 S\n0.593007 0.238402 0.133012 S\n0.361670 0.736619 0.206045 S\n0.365691 0.003039 0.368187 S\n0.379514 0.726808 0.523202 S\n0.620486 0.226808 0.476798 S\n0.906993 0.238402 0.633012 S\n0.116120 0.988816 0.536662 S\n0.096566 0.996614 0.190534 S\n0.406993 0.738402 0.866988 S\n0.596566 0.496614 0.309466 S\n0.134309 0.003039 0.868187 S\n0.634309 0.503039 0.631813 S\n0.798873 0.773050 0.498390 O\n0.648492 0.256537 0.737371 O\n0.429307 0.824908 0.492685 O\n0.494932 0.227937 0.925156 O\n0.593327 0.745245 0.716768 O\n0.032509 0.077778 0.508467 O\n0.851508 0.256537 0.237371 O\n0.497840 0.504448 0.754702 O\n0.083282 0.889595 0.504059 O\n0.581877 0.335557 0.822449 O\n0.696525 0.962795 0.804396 O\n0.866923 0.251714 0.920746 O\n0.005068 0.227937 0.425156 O\n0.780067 0.510063 0.963780 O\n0.479588 0.650470 0.195050 O\n0.148492 0.756537 0.762629 O\n0.496718 0.144323 0.486326 O\n0.665366 0.489901 0.575523 O\n0.633077 0.251714 0.420746 O\n0.104134 0.476875 0.946393 O\n0.351508 0.756537 0.262629 O\n0.918123 0.335557 0.322449 O\n0.395866 0.476875 0.446393 O\n0.071004 0.900768 0.845459 O\n0.906673 0.745245 0.216768 O\n0.262939 0.688023 0.000240 O\n0.737061 0.188023 0.999760 O\n0.053405 0.504884 0.606042 O\n0.345165 0.266891 0.700110 O\n0.418123 0.835557 0.177551 O\n0.003282 0.144323 0.986326 O\n0.762939 0.188023 0.499760 O\n0.916718 0.389595 0.495941 O\n0.943357 0.403471 0.845263 O\n0.181100 0.268455 0.883291 O\n0.443357 0.903471 0.654737 O\n0.818900 0.768455 0.116709 O\n0.024574 0.753527 0.418615 O\n0.845165 0.766891 0.799890 O\n0.219933 0.010063 0.036220 O\n0.165366 0.989901 0.924477 O\n0.349469 0.460723 0.549986 O\n0.604134 0.976875 0.553607 O\n0.237061 0.688023 0.500240 O\n0.946595 0.004884 0.393958 O\n0.895866 0.976875 0.053607 O\n0.253321 0.036094 0.675086 O\n0.196525 0.462795 0.695604 O\n0.834634 0.489901 0.075523 O\n0.744395 0.213670 0.630610 O\n0.150531 0.460723 0.049986 O\n0.020735 0.582921 0.820529 O\n0.784161 0.205070 0.816362 O\n0.731117 0.535496 0.161672 O\n0.701127 0.773050 0.998390 O\n0.967491 0.577778 0.491533 O\n0.931345 0.337113 0.666568 O\n0.086998 0.962405 0.245330 O\n0.186327 0.461659 0.335304 O\n0.284161 0.705070 0.683638 O\n0.246679 0.036094 0.175086 O\n0.490118 0.085339 0.359810 O\n0.255605 0.713670 0.369390 O\n0.576806 0.727392 0.399191 O\n0.571004 0.400768 0.654541 O\n0.556643 0.403471 0.345263 O\n0.586998 0.462405 0.254670 O\n0.945331 0.476051 0.410594 O\n0.081877 0.835557 0.677551 O\n0.979588 0.150470 0.304950 O\n0.849469 0.960723 0.950014 O\n0.244395 0.713670 0.869390 O\n0.553405 0.004884 0.893958 O\n0.568655 0.337113 0.166568 O\n0.406673 0.245245 0.283232 O\n0.997840 0.004448 0.745298 O\n0.681100 0.768455 0.616709 O\n0.431345 0.837113 0.833432 O\n0.215839 0.705070 0.183638 O\n0.423194 0.227392 0.600809 O\n0.508098 0.151115 0.161991 O\n0.991902 0.151115 0.661991 O\n0.996718 0.644323 0.013674 O\n0.928996 0.400768 0.154541 O\n0.505068 0.727937 0.074844 O\n0.803475 0.962795 0.304396 O\n0.929307 0.324908 0.007315 O\n0.002160 0.504448 0.254702 O\n0.979265 0.082921 0.179471 O\n0.054669 0.976051 0.589406 O\n0.746679 0.536094 0.324914 O\n0.366923 0.751714 0.579254 O\n0.509882 0.585339 0.640190 O\n0.467491 0.077778 0.008467 O\n0.318900 0.268455 0.383291 O\n0.093327 0.245245 0.783232 O\n0.070693 0.824908 0.992685 O\n0.753321 0.536094 0.824914 O\n0.654835 0.766891 0.299890 O\n0.201127 0.273050 0.501610 O\n0.133077 0.751714 0.079254 O\n0.715839 0.205070 0.316362 O\n0.154835 0.266891 0.200110 O\n0.990118 0.585339 0.140190 O\n0.520735 0.082921 0.679471 O\n0.650531 0.960723 0.450014 O\n0.280067 0.010063 0.536220 O\n0.768883 0.535496 0.661672 O\n0.994932 0.727937 0.574844 O\n0.416718 0.889595 0.004059 O\n0.491902 0.651115 0.838009 O\n0.686327 0.961659 0.164696 O\n0.502160 0.004448 0.245298 O\n0.719933 0.510063 0.463780 O\n0.020412 0.650470 0.695050 O\n0.755605 0.213670 0.130610 O\n0.975426 0.253527 0.581385 O\n0.554669 0.476051 0.910594 O\n0.475426 0.753527 0.918615 O\n0.303475 0.462795 0.195604 O\n0.570693 0.324908 0.507315 O\n0.813673 0.961659 0.664696 O\n0.008098 0.651115 0.338009 O\n0.413002 0.962405 0.745330 O\n0.479265 0.582921 0.320529 O\n0.445331 0.976051 0.089406 O\n0.520412 0.150470 0.804950 O\n0.913002 0.462405 0.754670 O\n0.076806 0.227392 0.100809 O\n0.334634 0.989901 0.424477 O\n0.524574 0.253527 0.081385 O\n0.231117 0.035496 0.338328 O\n0.313673 0.461659 0.835304 O\n0.056643 0.903471 0.154737 O\n0.532509 0.577778 0.991533 O\n0.923194 0.727392 0.899191 O\n0.268883 0.035496 0.838328 O\n0.428996 0.900768 0.345459 O\n0.298873 0.273050 0.001610 O\n0.068655 0.837113 0.333432 O\n0.503282 0.644323 0.513674 O\n0.009882 0.085339 0.859810 O\n0.446595 0.504884 0.106042 O\n0.583282 0.389595 0.995941 O\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Mo",
"S",
"O"
],
"chemical_system": "Mo-O-S",
"density": 3.221558853653101,
"density_atomic": 0.06928771298760697,
"volume": 2771.0540833457985,
"volume_molar": 8.691498824729777,
"formula_full": "Mo24 S24 O144",
"formula_reduced": "MoSO6",
"formula_anonymous": "ABC6",
"energy": -1416.0053869,
"energy_per_atom": -7.375028056770834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1240.2293869,
"band_gap": 2.6943,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025833,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.401000Z",
"spacegroup": 33
},
{
"id": "mp-1203908",
"created_at": "2022-09-04T14:45:31.233066Z",
"structure_string": "Ga24 P24 H48 C8 N8 O104\n1.0\n-10.406787 0.000000 0.000000\n-0.000000 0.000000 -14.385952\n0.000000 -17.252111 0.000000\nGa P H C N O\n24 24 48 8 8 104\ndirect\n0.383177 0.743092 0.805542 Ga\n0.883177 0.256908 0.694458 Ga\n0.616823 0.756908 0.305542 Ga\n0.116823 0.243092 0.194458 Ga\n0.616823 0.256908 0.194458 Ga\n0.116823 0.743092 0.305542 Ga\n0.383177 0.243092 0.694458 Ga\n0.883177 0.756908 0.805542 Ga\n0.379807 0.560100 0.105135 Ga\n0.879807 0.439900 0.394865 Ga\n0.620193 0.939900 0.605135 Ga\n0.120193 0.060100 0.894865 Ga\n0.620193 0.439900 0.894865 Ga\n0.120193 0.560100 0.605135 Ga\n0.379807 0.060100 0.394865 Ga\n0.879807 0.939900 0.105135 Ga\n0.156644 0.972440 0.692082 Ga\n0.656644 0.027560 0.807918 Ga\n0.843356 0.527560 0.192082 Ga\n0.343356 0.472440 0.307918 Ga\n0.843356 0.027560 0.307918 Ga\n0.343356 0.972440 0.192082 Ga\n0.156644 0.472440 0.807918 Ga\n0.656644 0.527560 0.692082 Ga\n0.134207 0.752671 0.699553 P\n0.634207 0.247329 0.800447 P\n0.865793 0.747329 0.199553 P\n0.365793 0.252671 0.300447 P\n0.865793 0.247329 0.300447 P\n0.365793 0.752671 0.199553 P\n0.134207 0.252671 0.800447 P\n0.634207 0.747329 0.699553 P\n0.368360 0.566627 0.915569 P\n0.868360 0.433373 0.584431 P\n0.631640 0.933373 0.415569 P\n0.131640 0.066627 0.084431 P\n0.631640 0.433373 0.084431 P\n0.131640 0.566627 0.415569 P\n0.368360 0.066627 0.584431 P\n0.868360 0.933373 0.915569 P\n0.367322 0.954800 0.844013 P\n0.867322 0.045200 0.655987 P\n0.632678 0.545200 0.344013 P\n0.132678 0.454800 0.155987 P\n0.632678 0.045200 0.155987 P\n0.132678 0.954800 0.344013 P\n0.367322 0.454800 0.655987 P\n0.867322 0.545200 0.844013 P\n0.476537 0.632041 0.460473 H\n0.976537 0.367959 0.039527 H\n0.523463 0.867959 0.960473 H\n0.023463 0.132041 0.539527 H\n0.523463 0.367959 0.539527 H\n0.023463 0.632041 0.960473 H\n0.476537 0.132041 0.039527 H\n0.976537 0.867959 0.460473 H\n0.493326 0.628203 0.557377 H\n0.993326 0.371797 0.942623 H\n0.506674 0.871797 0.057377 H\n0.006674 0.128203 0.442623 H\n0.506674 0.371797 0.442623 H\n0.006674 0.628203 0.057377 H\n0.493326 0.128203 0.942623 H\n0.993326 0.871797 0.557377 H\n0.351467 0.606036 0.517251 H\n0.851467 0.393964 0.982749 H\n0.648533 0.893964 0.017251 H\n0.148533 0.106036 0.482749 H\n0.648533 0.393964 0.482749 H\n0.148533 0.606036 0.017251 H\n0.351467 0.106036 0.982749 H\n0.851467 0.893964 0.517251 H\n0.484970 0.789154 0.513507 H\n0.984970 0.210846 0.986493 H\n0.515030 0.710846 0.013507 H\n0.015030 0.289154 0.486493 H\n0.515030 0.210846 0.486493 H\n0.015030 0.789154 0.013507 H\n0.484970 0.289154 0.986493 H\n0.984970 0.710846 0.513507 H\n0.335639 0.764475 0.467265 H\n0.835639 0.235525 0.032735 H\n0.664361 0.735525 0.967265 H\n0.164361 0.264475 0.532735 H\n0.664361 0.235525 0.532735 H\n0.164361 0.764475 0.967265 H\n0.335639 0.264475 0.032735 H\n0.835639 0.735525 0.467265 H\n0.345721 0.760769 0.570349 H\n0.845721 0.239231 0.929651 H\n0.654279 0.739231 0.070348 H\n0.154279 0.260769 0.429652 H\n0.654279 0.239231 0.429652 H\n0.154279 0.760769 0.070348 H\n0.345721 0.260769 0.929651 H\n0.845721 0.739231 0.570349 H\n0.397349 0.747637 0.516391 C\n0.897349 0.252363 0.983609 C\n0.602651 0.752363 0.016391 C\n0.102651 0.247637 0.483609 C\n0.602651 0.252363 0.483609 C\n0.102651 0.747637 0.016391 C\n0.397349 0.247637 0.983609 C\n0.897349 0.752363 0.516391 C\n0.432664 0.647262 0.512655 N\n0.932664 0.352738 0.987345 N\n0.567336 0.852738 0.012655 N\n0.067336 0.147262 0.487345 N\n0.567336 0.352738 0.487345 N\n0.067336 0.647262 0.012655 N\n0.432664 0.147262 0.987345 N\n0.932664 0.852738 0.512655 N\n0.351455 0.604216 0.998644 O\n0.851455 0.395784 0.501356 O\n0.648545 0.895784 0.498644 O\n0.148545 0.104216 0.001356 O\n0.648545 0.395784 0.001356 O\n0.148545 0.604216 0.498644 O\n0.351455 0.104216 0.501356 O\n0.851455 0.895784 0.998644 O\n0.402868 0.850879 0.863755 O\n0.902868 0.149121 0.636245 O\n0.597132 0.649121 0.363755 O\n0.097132 0.350879 0.136245 O\n0.597132 0.149121 0.136245 O\n0.097132 0.850879 0.363755 O\n0.402868 0.350879 0.636245 O\n0.902868 0.649121 0.863755 O\n0.317737 0.964576 0.759808 O\n0.817737 0.035424 0.740192 O\n0.682263 0.535424 0.259808 O\n0.182263 0.464576 0.240192 O\n0.682263 0.035424 0.240192 O\n0.182263 0.964576 0.259808 O\n0.317737 0.464576 0.740192 O\n0.817737 0.535424 0.759808 O\n0.232251 0.544910 0.884951 O\n0.732251 0.455090 0.615049 O\n0.767749 0.955090 0.384951 O\n0.267749 0.044910 0.115049 O\n0.767749 0.455090 0.115049 O\n0.267749 0.544910 0.384951 O\n0.232251 0.044910 0.615049 O\n0.732251 0.955090 0.884951 O\n0.266747 0.984438 0.905461 O\n0.766747 0.015562 0.594539 O\n0.733253 0.515562 0.405461 O\n0.233253 0.484438 0.094539 O\n0.733253 0.015562 0.094539 O\n0.233253 0.984438 0.405461 O\n0.266747 0.484438 0.594539 O\n0.766747 0.515562 0.905461 O\n0.167126 0.847648 0.663244 O\n0.667126 0.152352 0.836756 O\n0.832874 0.652352 0.163244 O\n0.332874 0.347648 0.336756 O\n0.832874 0.152352 0.336756 O\n0.332874 0.847648 0.163244 O\n0.167126 0.347648 0.836756 O\n0.667126 0.652352 0.663244 O\n0.164396 0.682198 0.635115 O\n0.664396 0.317802 0.864885 O\n0.835604 0.817802 0.135115 O\n0.335604 0.182198 0.364885 O\n0.835604 0.317802 0.364885 O\n0.335604 0.682198 0.135115 O\n0.164396 0.182198 0.864885 O\n0.664396 0.817802 0.635115 O\n0.433538 0.644487 0.866095 O\n0.933538 0.355513 0.633905 O\n0.566462 0.855513 0.366095 O\n0.066462 0.144487 0.133905 O\n0.566462 0.355513 0.133905 O\n0.066462 0.644487 0.366095 O\n0.433538 0.144487 0.633905 O\n0.933538 0.855513 0.866095 O\n0.487718 0.014698 0.857884 O\n0.987718 0.985302 0.642116 O\n0.512282 0.485302 0.357884 O\n0.012282 0.514698 0.142116 O\n0.512282 0.985302 0.142116 O\n0.012282 0.014698 0.357884 O\n0.487718 0.514698 0.642116 O\n0.987718 0.485302 0.857884 O\n0.101055 0.023321 0.784915 O\n0.601055 0.976679 0.715085 O\n0.898945 0.476679 0.284915 O\n0.398945 0.523321 0.215085 O\n0.898945 0.976679 0.215085 O\n0.398945 0.023321 0.284915 O\n0.101055 0.523321 0.715085 O\n0.601055 0.476679 0.784915 O\n0.451746 0.478027 0.914697 O\n0.951746 0.521973 0.585303 O\n0.548254 0.021973 0.414697 O\n0.048254 0.978027 0.085303 O\n0.548254 0.521973 0.085303 O\n0.048254 0.478027 0.414697 O\n0.451746 0.978027 0.585303 O\n0.951746 0.021973 0.914697 O\n0.213527 0.733963 0.774468 O\n0.713527 0.266037 0.725532 O\n0.786473 0.766037 0.274468 O\n0.286473 0.233963 0.225532 O\n0.786473 0.266037 0.225532 O\n0.286473 0.733963 0.274468 O\n0.213527 0.233963 0.725532 O\n0.713527 0.766037 0.774468 O\n0.989336 0.748501 0.720334 O\n0.489336 0.251499 0.779666 O\n0.010664 0.751499 0.220334 O\n0.510664 0.248501 0.279666 O\n0.010664 0.251499 0.279666 O\n0.510664 0.748501 0.220334 O\n0.989336 0.248501 0.779666 O\n0.489336 0.751499 0.720334 O\n",
"nsites": 216,
"nelements": 6,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-P",
"density": 2.7884255170323224,
"density_atomic": 0.08362887118293001,
"volume": 2582.840075977123,
"volume_molar": 7.201030786158949,
"formula_full": "Ga24 P24 H48 C8 N8 O104",
"formula_reduced": "Ga3P3H6CNO13",
"formula_anonymous": "ABC3D3E6F13",
"energy": -1417.42386616,
"energy_per_atom": -6.562147528518518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1343.08786616,
"band_gap": 0.5267,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.925000Z",
"spacegroup": 61
},
{
"id": "mp-1096929",
"created_at": "2022-09-04T14:44:26.749674Z",
"structure_string": "Zr64 S127\n1.0\n-7.418877 -12.849887 -0.000027\n-7.418881 12.849886 0.000031\n0.000008 -0.000052 -26.591321\nZr S\n64 127\ndirect\n0.985546 0.014455 0.989006 Zr\n0.000001 0.999998 0.749635 Zr\n1.000000 -0.000000 0.499978 Zr\n0.999964 0.000037 0.249756 Zr\n0.000934 0.256622 0.002798 Zr\n0.999999 0.250010 0.749814 Zr\n0.000002 0.250009 0.499990 Zr\n0.999968 0.249945 0.250345 Zr\n0.000934 0.494314 0.002799 Zr\n0.999997 0.499985 0.749814 Zr\n0.000003 0.499993 0.499993 Zr\n0.999968 0.500026 0.250344 Zr\n0.985547 0.721096 0.989009 Zr\n0.000001 0.750000 0.749637 Zr\n0.999998 0.749999 0.499979 Zr\n0.999966 0.749932 0.249757 Zr\n0.749920 0.749961 0.000315 Zr\n0.749929 0.749963 0.749960 Zr\n0.749991 0.749995 0.499996 Zr\n0.749888 0.749945 0.249487 Zr\n0.743379 0.999067 0.002798 Zr\n0.749989 0.000001 0.749814 Zr\n0.749991 0.999998 0.499990 Zr\n0.750055 0.000032 0.250345 Zr\n0.749999 0.250000 0.004402 Zr\n0.750000 0.249999 0.749781 Zr\n0.749999 0.250000 0.500041 Zr\n0.750000 0.250000 0.250539 Zr\n0.743380 0.494314 0.002800 Zr\n0.749988 0.499986 0.749812 Zr\n0.749990 0.499992 0.499993 Zr\n0.750057 0.500026 0.250343 Zr\n0.499426 0.500575 0.999709 Zr\n0.499983 0.500017 0.750171 Zr\n0.500002 0.499997 0.499970 Zr\n0.499993 0.500007 0.249918 Zr\n0.499424 0.748850 0.999710 Zr\n0.499982 0.749965 0.750170 Zr\n0.500002 0.750004 0.499969 Zr\n0.499992 0.749984 0.249917 Zr\n0.505686 0.999065 0.002799 Zr\n0.500015 0.000003 0.749814 Zr\n0.500007 0.999998 0.499992 Zr\n0.499974 0.000033 0.250345 Zr\n0.505686 0.256620 0.002800 Zr\n0.500014 0.250012 0.749812 Zr\n0.500007 0.250009 0.499992 Zr\n0.499975 0.249943 0.250343 Zr\n0.250038 0.250080 0.000314 Zr\n0.250037 0.250070 0.749960 Zr\n0.250004 0.250008 0.499996 Zr\n0.250055 0.250112 0.249487 Zr\n0.251150 0.500574 0.999710 Zr\n0.250035 0.500017 0.750170 Zr\n0.249997 0.499999 0.499969 Zr\n0.250016 0.500008 0.249917 Zr\n0.250039 0.749961 0.000312 Zr\n0.250035 0.749964 0.749959 Zr\n0.250004 0.749996 0.499997 Zr\n0.250056 0.749943 0.249487 Zr\n0.278904 0.014454 0.989009 Zr\n0.249999 0.999997 0.749637 Zr\n0.250000 0.000001 0.499978 Zr\n0.250069 0.000036 0.249757 Zr\n0.907694 0.092308 0.939677 S\n0.916623 0.083378 0.695334 S\n0.916658 0.083342 0.445560 S\n0.916431 0.083568 0.195635 S\n0.915063 0.332532 0.947429 S\n0.916681 0.333340 0.695398 S\n0.916639 0.333322 0.445569 S\n0.916413 0.333205 0.195997 S\n0.907696 0.565390 0.939679 S\n0.916624 0.583244 0.695334 S\n0.916656 0.583313 0.445562 S\n0.916432 0.582861 0.195634 S\n0.923775 0.836888 0.948645 S\n0.916441 0.833219 0.695378 S\n0.916663 0.833331 0.445557 S\n0.916730 0.833364 0.195049 S\n0.666549 0.833792 0.946421 S\n0.666473 0.833146 0.695594 S\n0.666677 0.833341 0.445544 S\n0.666709 0.833810 0.195429 S\n0.667467 0.084938 0.947428 S\n0.666661 0.083319 0.695398 S\n0.666678 0.083361 0.445568 S\n0.666795 0.083586 0.195997 S\n0.667468 0.332531 0.947429 S\n0.666661 0.333339 0.695396 S\n0.666679 0.333320 0.445569 S\n0.666795 0.333206 0.195997 S\n0.666549 0.582756 0.946421 S\n0.666472 0.583326 0.695593 S\n0.666675 0.583334 0.445545 S\n0.666709 0.582897 0.195428 S\n0.416667 0.583333 0.944861 S\n0.416668 0.583334 0.695702 S\n0.416668 0.583333 0.445535 S\n0.416668 0.583334 0.195447 S\n0.417246 0.833794 0.946420 S\n0.416674 0.833146 0.695594 S\n0.416665 0.833341 0.445547 S\n0.417103 0.833810 0.195428 S\n0.434609 0.092305 0.939678 S\n0.416755 0.083377 0.695333 S\n0.416687 0.083343 0.445561 S\n0.417138 0.083566 0.195634 S\n0.417245 0.333451 0.946421 S\n0.416673 0.333528 0.695593 S\n0.416666 0.333325 0.445546 S\n0.417102 0.333291 0.195428 S\n0.166207 0.333452 0.946420 S\n0.166854 0.333527 0.695594 S\n0.166660 0.333323 0.445545 S\n0.166191 0.333292 0.195429 S\n0.166206 0.582754 0.946420 S\n0.166854 0.583326 0.695594 S\n0.166659 0.583335 0.445546 S\n0.166191 0.582898 0.195428 S\n0.163111 0.836890 0.948645 S\n0.166780 0.833220 0.695379 S\n0.166670 0.833330 0.445558 S\n0.166636 0.833364 0.195049 S\n0.163112 0.076224 0.948645 S\n0.166781 0.083558 0.695379 S\n0.166669 0.083337 0.445557 S\n0.166635 0.083270 0.195049 S\n0.833532 0.916829 0.804322 S\n0.833333 0.916666 0.554418 S\n0.833631 0.916280 0.304238 S\n0.839968 0.921436 0.052212 S\n0.833294 0.166706 0.804261 S\n0.833345 0.166655 0.554436 S\n0.833510 0.166491 0.304848 S\n0.833767 0.166234 0.057044 S\n0.833294 0.416590 0.804261 S\n0.833347 0.416694 0.554438 S\n0.833510 0.417019 0.304847 S\n0.833770 0.417536 0.057046 S\n0.833532 0.666702 0.804323 S\n0.833331 0.666668 0.554419 S\n0.833628 0.667348 0.304238 S\n0.839969 0.668536 0.052214 S\n0.583481 0.666741 0.804602 S\n0.583312 0.666657 0.554414 S\n0.583609 0.666802 0.304168 S\n0.584633 0.667317 0.054843 S\n0.583480 0.916959 0.804394 S\n0.583324 0.916650 0.554418 S\n0.583151 0.916302 0.304615 S\n0.582504 0.915009 0.058684 S\n0.583409 0.166706 0.804261 S\n0.583306 0.166653 0.554438 S\n0.582981 0.166492 0.304847 S\n0.582464 0.166230 0.057045 S\n0.583480 0.416520 0.804395 S\n0.583325 0.416677 0.554420 S\n0.583151 0.416847 0.304614 S\n0.582504 0.417497 0.058685 S\n0.333259 0.416519 0.804601 S\n0.333343 0.416689 0.554413 S\n0.333197 0.416390 0.304168 S\n0.332683 0.415367 0.054844 S\n0.333261 0.666741 0.804601 S\n0.333345 0.666656 0.554413 S\n0.333196 0.666804 0.304169 S\n0.332681 0.667319 0.054844 S\n0.333298 0.916830 0.804322 S\n0.333332 0.916665 0.554419 S\n0.332651 0.916279 0.304239 S\n0.331465 0.921433 0.052213 S\n0.333299 0.166469 0.804322 S\n0.333331 0.166668 0.554419 S\n0.332652 0.166372 0.304238 S\n0.331463 0.160031 0.052214 S\n0.083170 0.166468 0.804322 S\n0.083333 0.166667 0.554418 S\n0.083720 0.166369 0.304238 S\n0.078564 0.160032 0.052212 S\n0.083042 0.416521 0.804394 S\n0.083351 0.416675 0.554419 S\n0.083698 0.416848 0.304615 S\n0.084990 0.417495 0.058685 S\n0.083171 0.666702 0.804322 S\n0.083334 0.666667 0.554419 S\n0.083721 0.667348 0.304239 S\n0.078566 0.668534 0.052213 S\n0.083333 0.916667 0.804138 S\n0.083332 0.916667 0.554410 S\n0.083333 0.916667 0.304118 S\n",
"nsites": 191,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 3.2459450477250322,
"density_atomic": 0.03767262471860288,
"volume": 5069.9944967116535,
"volume_molar": 15.985455765247611,
"formula_full": "Zr64 S127",
"formula_reduced": "Zr64S127",
"formula_anonymous": "A64B127",
"energy": -1420.3089685,
"energy_per_atom": -7.4361726099476435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1356.4279685,
"band_gap": 0.1021,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1107984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.914000Z",
"spacegroup": 156
},
{
"id": "mp-650858",
"created_at": "2022-09-04T14:46:14.536224Z",
"structure_string": "Co24 Ge8 C76 O76\n1.0\n6.423377 -9.025510 0.000000\n6.423377 9.025510 0.000000\n0.000000 0.000000 26.667061\nCo Ge C O\n24 8 76 76\ndirect\n0.202838 0.202838 0.941931 Co\n0.048971 0.484120 0.883976 Co\n0.702838 0.702838 0.558069 Co\n0.697530 0.697530 0.193402 Co\n0.197530 0.197530 0.306598 Co\n0.111491 0.111491 0.402132 Co\n0.951029 0.515880 0.116024 Co\n0.114433 0.114433 0.850533 Co\n0.015880 0.451029 0.383976 Co\n0.451029 0.015880 0.383976 Co\n0.984120 0.548971 0.616024 Co\n0.614433 0.614433 0.649467 Co\n0.515880 0.951029 0.116024 Co\n0.611491 0.611491 0.097868 Co\n0.548971 0.984120 0.616024 Co\n0.385567 0.385567 0.350533 Co\n0.297162 0.297162 0.441931 Co\n0.484120 0.048971 0.883976 Co\n0.885567 0.885567 0.149467 Co\n0.302470 0.302470 0.806598 Co\n0.388509 0.388509 0.902132 Co\n0.797162 0.797162 0.058069 Co\n0.802470 0.802470 0.693402 Co\n0.888509 0.888509 0.597868 Co\n0.161296 0.328680 0.375420 Ge\n0.171320 0.338704 0.875420 Ge\n0.828680 0.661296 0.124580 Ge\n0.671320 0.838704 0.624580 Ge\n0.661296 0.828680 0.124580 Ge\n0.838704 0.671320 0.624580 Ge\n0.338704 0.171320 0.875420 Ge\n0.328680 0.161296 0.375420 Ge\n0.365241 0.515234 0.317373 C\n0.484766 0.634759 0.682627 C\n0.651106 0.800320 0.234022 C\n0.418800 0.839685 0.612281 C\n0.948832 0.099367 0.406337 C\n0.199680 0.348894 0.765978 C\n0.088584 0.456903 0.617476 C\n0.466170 0.466170 0.403903 C\n0.160315 0.581200 0.387719 C\n0.737320 0.583013 0.522699 C\n0.878678 0.469820 0.056240 C\n0.438624 0.438624 0.806568 C\n0.660315 0.081200 0.112281 C\n0.051168 0.900633 0.593663 C\n0.144776 0.565425 0.833149 C\n0.416987 0.262680 0.477301 C\n0.583013 0.737320 0.522699 C\n0.400633 0.551168 0.906337 C\n0.300320 0.151106 0.265978 C\n0.515234 0.365241 0.317373 C\n0.588584 0.956903 0.882524 C\n0.533830 0.533830 0.596097 C\n0.340988 0.340988 0.969023 C\n0.378678 0.969820 0.443760 C\n0.984766 0.134759 0.817373 C\n0.083013 0.237320 0.977301 C\n0.839685 0.418800 0.612281 C\n0.469820 0.878678 0.056240 C\n0.938624 0.938624 0.693432 C\n0.411416 0.043097 0.117476 C\n0.918800 0.339685 0.887719 C\n0.855224 0.434575 0.166851 C\n0.644776 0.065425 0.666851 C\n0.565425 0.144776 0.833149 C\n0.699680 0.848894 0.734022 C\n0.530180 0.121322 0.943760 C\n0.237320 0.083013 0.977301 C\n0.134759 0.984766 0.817373 C\n0.659012 0.659012 0.030977 C\n0.081200 0.660315 0.112281 C\n0.015234 0.865241 0.182627 C\n0.121322 0.530180 0.943760 C\n0.900633 0.051168 0.593663 C\n0.159012 0.159012 0.469023 C\n0.840988 0.840988 0.530977 C\n0.551168 0.400633 0.906337 C\n0.762680 0.916987 0.022699 C\n0.561376 0.561376 0.193432 C\n0.151106 0.300320 0.265978 C\n0.966170 0.966170 0.096097 C\n0.916987 0.762680 0.022699 C\n0.456903 0.088584 0.617476 C\n0.581200 0.160315 0.387719 C\n0.043097 0.411416 0.117476 C\n0.434575 0.855224 0.166851 C\n0.865241 0.015234 0.182627 C\n0.339685 0.918800 0.887719 C\n0.956903 0.588584 0.882524 C\n0.634759 0.484766 0.682627 C\n0.543097 0.911416 0.382524 C\n0.934575 0.355224 0.333149 C\n0.065425 0.644776 0.666851 C\n0.033830 0.033830 0.903903 C\n0.848894 0.699680 0.734022 C\n0.911416 0.543097 0.382524 C\n0.969820 0.378678 0.443760 C\n0.355224 0.934575 0.333149 C\n0.099367 0.948832 0.406337 C\n0.030180 0.621322 0.556240 C\n0.348894 0.199680 0.765978 C\n0.800320 0.651106 0.234022 C\n0.262680 0.416987 0.477301 C\n0.599367 0.448832 0.093663 C\n0.621322 0.030180 0.556240 C\n0.061376 0.061376 0.306568 C\n0.448832 0.599367 0.093663 C\n0.638088 0.397734 0.706096 O\n0.125486 0.363701 0.235957 O\n0.877573 0.877573 0.490262 O\n0.659863 0.900937 0.881023 O\n0.746007 0.334624 0.605945 O\n0.165376 0.753992 0.105945 O\n0.043095 0.043095 0.072769 O\n0.543095 0.543095 0.427231 O\n0.126223 0.708900 0.698136 O\n0.973098 0.973098 0.296815 O\n0.416615 0.659995 0.908315 O\n0.138088 0.897734 0.793904 O\n0.625486 0.863701 0.264043 O\n0.840005 0.083385 0.408315 O\n0.062110 0.666675 0.517380 O\n0.753992 0.165376 0.105945 O\n0.159863 0.400937 0.618977 O\n0.861912 0.102266 0.206096 O\n0.246007 0.834624 0.894055 O\n0.873777 0.291100 0.301864 O\n0.791100 0.373777 0.198136 O\n0.363701 0.125486 0.235957 O\n0.334624 0.746008 0.605945 O\n0.956905 0.956905 0.927231 O\n0.622427 0.622427 0.990262 O\n0.562110 0.166675 0.982620 O\n0.636299 0.874514 0.764043 O\n0.377573 0.377573 0.009738 O\n0.006566 0.256776 0.002820 O\n0.602266 0.361912 0.293904 O\n0.833325 0.437890 0.017380 O\n0.916615 0.159995 0.591685 O\n0.840137 0.599063 0.381023 O\n0.291100 0.873777 0.301864 O\n0.863701 0.625486 0.264043 O\n0.708900 0.126223 0.698136 O\n0.626223 0.208900 0.801864 O\n0.897734 0.138088 0.793904 O\n0.083385 0.840005 0.408315 O\n0.993434 0.743224 0.997180 O\n0.333325 0.937890 0.482620 O\n0.136299 0.374514 0.735957 O\n0.756776 0.506566 0.497180 O\n0.900937 0.659863 0.881023 O\n0.834624 0.246008 0.894055 O\n0.159995 0.916615 0.591685 O\n0.526902 0.526902 0.796815 O\n0.122427 0.122427 0.509738 O\n0.340005 0.583385 0.091685 O\n0.743224 0.993434 0.997180 O\n0.253992 0.665376 0.394055 O\n0.102266 0.861912 0.206096 O\n0.937890 0.333325 0.482620 O\n0.506566 0.756776 0.497180 O\n0.874514 0.636299 0.764043 O\n0.166675 0.562110 0.982620 O\n0.208900 0.626223 0.801864 O\n0.373777 0.791100 0.198136 O\n0.374514 0.136299 0.735957 O\n0.493434 0.243224 0.502820 O\n0.659995 0.416615 0.908315 O\n0.340137 0.099063 0.118977 O\n0.583385 0.340005 0.091685 O\n0.256776 0.006566 0.002820 O\n0.400937 0.159863 0.618977 O\n0.665376 0.253992 0.394055 O\n0.473098 0.473098 0.203185 O\n0.666675 0.062110 0.517380 O\n0.437890 0.833325 0.017380 O\n0.099063 0.340137 0.118977 O\n0.361912 0.602266 0.293904 O\n0.397734 0.638088 0.706096 O\n0.243224 0.493434 0.502820 O\n0.599063 0.840137 0.381023 O\n0.456905 0.456905 0.572769 O\n0.026902 0.026902 0.703185 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Co",
"Ge",
"C",
"O"
],
"chemical_system": "C-Co-Ge-O",
"density": 2.214916590796362,
"density_atomic": 0.059508295229158965,
"volume": 3092.005900882207,
"volume_molar": 10.119834111882206,
"formula_full": "Co24 Ge8 C76 O76",
"formula_reduced": "Co6Ge2(CO)19",
"formula_anonymous": "A2B6C19D19",
"energy": -1420.50588302,
"energy_per_atom": -7.720140668586957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1328.98188302,
"band_gap": 2.1904,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.530000Z",
"spacegroup": 64
}
]
}