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=12103",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12101",
"results": [
{
"id": "mp-1199340",
"created_at": "2022-09-04T14:40:30.706774Z",
"structure_string": "Mg8 Bi32 P16 O96\n1.0\n5.357485 0.000000 0.000000\n0.000000 16.858413 0.000000\n0.000000 0.000000 23.673856\nMg Bi P O\n8 32 16 96\ndirect\n0.886863 0.293675 0.492989 Mg\n0.613137 0.793675 0.507011 Mg\n0.386863 0.706325 0.007011 Mg\n0.113137 0.206325 0.992989 Mg\n0.113137 0.706325 0.507011 Mg\n0.386863 0.206325 0.492989 Mg\n0.613137 0.293675 0.992989 Mg\n0.886863 0.793675 0.007011 Mg\n0.333279 0.328302 0.198503 Bi\n0.166721 0.828302 0.801497 Bi\n0.833279 0.671698 0.301497 Bi\n0.666721 0.171698 0.698503 Bi\n0.666721 0.671698 0.801497 Bi\n0.833279 0.171698 0.198503 Bi\n0.166721 0.328302 0.698503 Bi\n0.333279 0.828302 0.301497 Bi\n0.825317 0.341791 0.305371 Bi\n0.674683 0.841791 0.694629 Bi\n0.325317 0.658209 0.194629 Bi\n0.174683 0.158209 0.805371 Bi\n0.174683 0.658209 0.694629 Bi\n0.325317 0.158209 0.305371 Bi\n0.674683 0.341791 0.805371 Bi\n0.825317 0.841791 0.194629 Bi\n0.299057 0.494238 0.306512 Bi\n0.200943 0.994238 0.693488 Bi\n0.799057 0.505762 0.193488 Bi\n0.700943 0.005762 0.806512 Bi\n0.700943 0.505762 0.693488 Bi\n0.799057 0.005762 0.306512 Bi\n0.200943 0.494238 0.806512 Bi\n0.299057 0.994238 0.193488 Bi\n0.851734 0.506409 0.431962 Bi\n0.648266 0.006409 0.568038 Bi\n0.351734 0.493591 0.068038 Bi\n0.148266 0.993591 0.931962 Bi\n0.148266 0.493591 0.568038 Bi\n0.351734 0.993591 0.431962 Bi\n0.648266 0.506409 0.931962 Bi\n0.851734 0.006409 0.068038 Bi\n0.345775 0.655461 0.410305 P\n0.154225 0.155461 0.589695 P\n0.845775 0.344539 0.089695 P\n0.654225 0.844539 0.910305 P\n0.654225 0.344539 0.589695 P\n0.845775 0.844539 0.410305 P\n0.154225 0.655461 0.910305 P\n0.345775 0.155461 0.089695 P\n0.377182 0.368403 0.421455 P\n0.122818 0.868403 0.578545 P\n0.877182 0.631597 0.078545 P\n0.622818 0.131597 0.921455 P\n0.622818 0.631597 0.578545 P\n0.877182 0.131597 0.421455 P\n0.122818 0.368403 0.921455 P\n0.377182 0.868403 0.078545 P\n0.088740 0.412062 0.251787 O\n0.411260 0.912062 0.748213 O\n0.588740 0.587938 0.248213 O\n0.911260 0.087938 0.751787 O\n0.911260 0.587938 0.748213 O\n0.588740 0.087938 0.251787 O\n0.411260 0.412062 0.751787 O\n0.088740 0.912062 0.248213 O\n0.586603 0.415135 0.249374 O\n0.913397 0.915135 0.750626 O\n0.086603 0.584865 0.250626 O\n0.413397 0.084865 0.749374 O\n0.413397 0.584865 0.750626 O\n0.086603 0.084865 0.249374 O\n0.913397 0.415135 0.749374 O\n0.586603 0.915135 0.250626 O\n0.571633 0.250559 0.253690 O\n0.928367 0.750559 0.746310 O\n0.071633 0.749441 0.246310 O\n0.428367 0.249441 0.753690 O\n0.428367 0.749441 0.746310 O\n0.071633 0.249441 0.253690 O\n0.928367 0.250559 0.753690 O\n0.571633 0.750559 0.246310 O\n0.898510 0.486656 0.345391 O\n0.601490 0.986656 0.654609 O\n0.398510 0.513344 0.154609 O\n0.101490 0.013344 0.845391 O\n0.101490 0.513344 0.654609 O\n0.398510 0.013344 0.345391 O\n0.601490 0.486656 0.845391 O\n0.898510 0.986656 0.154609 O\n0.661720 0.366429 0.437639 O\n0.838280 0.866429 0.562361 O\n0.161720 0.633571 0.062361 O\n0.338280 0.133571 0.937639 O\n0.338280 0.633571 0.562361 O\n0.161720 0.133571 0.437639 O\n0.838280 0.366429 0.937639 O\n0.661720 0.866429 0.062361 O\n0.111213 0.615592 0.439765 O\n0.388787 0.115592 0.560235 O\n0.611213 0.384408 0.060235 O\n0.888787 0.884408 0.939765 O\n0.888787 0.384408 0.560235 O\n0.611213 0.884408 0.439765 O\n0.388787 0.615592 0.939765 O\n0.111213 0.115592 0.060235 O\n0.273327 0.687302 0.350934 O\n0.226673 0.187302 0.649066 O\n0.773327 0.312698 0.149066 O\n0.726673 0.812698 0.850934 O\n0.726673 0.312698 0.649066 O\n0.773327 0.812698 0.350934 O\n0.226673 0.687302 0.850934 O\n0.273327 0.187302 0.149066 O\n0.229235 0.302086 0.452356 O\n0.270765 0.802086 0.547644 O\n0.729235 0.697914 0.047644 O\n0.770765 0.197914 0.952356 O\n0.770765 0.697914 0.547644 O\n0.729235 0.197914 0.452356 O\n0.270765 0.302086 0.952356 O\n0.229235 0.802086 0.047644 O\n0.355839 0.357467 0.355973 O\n0.144161 0.857467 0.644027 O\n0.855839 0.642533 0.144027 O\n0.644161 0.142533 0.855973 O\n0.644161 0.642533 0.644027 O\n0.855839 0.142533 0.355973 O\n0.144161 0.357467 0.855973 O\n0.355839 0.857467 0.144027 O\n0.416336 0.720059 0.452829 O\n0.083664 0.220059 0.547171 O\n0.916336 0.279941 0.047171 O\n0.583664 0.779941 0.952829 O\n0.583664 0.279941 0.547171 O\n0.916336 0.779941 0.452829 O\n0.083664 0.720059 0.952829 O\n0.416336 0.220059 0.047171 O\n0.559827 0.595268 0.399388 O\n0.940173 0.095268 0.600612 O\n0.059827 0.404732 0.100612 O\n0.440173 0.904732 0.899388 O\n0.440173 0.404732 0.600612 O\n0.059827 0.904732 0.399388 O\n0.940173 0.595268 0.899388 O\n0.559827 0.095268 0.100612 O\n0.268502 0.450354 0.438831 O\n0.231498 0.950354 0.561169 O\n0.768502 0.549646 0.061169 O\n0.731498 0.049646 0.938831 O\n0.731498 0.549646 0.561169 O\n0.768502 0.049646 0.438831 O\n0.231498 0.450354 0.938831 O\n0.268502 0.950354 0.061169 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Mg",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Mg-O-P",
"density": 6.922176865164234,
"density_atomic": 0.07108810436906926,
"volume": 2138.191774123827,
"volume_molar": 8.471376207663035,
"formula_full": "Mg8 Bi32 P16 O96",
"formula_reduced": "MgBi4(PO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -1048.72452169,
"energy_per_atom": -6.899503432171053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -982.77252169,
"band_gap": 3.0512999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0178071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.489000Z",
"spacegroup": 61
},
{
"id": "mp-1099871",
"created_at": "2022-09-04T14:44:25.614868Z",
"structure_string": "La28 Sm4 Ni24 Ag8 O80\n1.0\n-0.002916 -0.002621 11.224092\n11.625949 -0.049185 -0.002871\n-5.876042 15.995974 -5.614042\nLa Sm Ni Ag O\n28 4 24 8 80\ndirect\n0.300575 0.068190 0.122141 La\n0.293019 0.061713 0.608786 La\n0.302886 0.559370 0.606447 La\n0.803940 0.067934 0.610880 La\n0.805098 0.566260 0.123230 La\n0.806882 0.559639 0.607260 La\n0.190741 0.437539 0.389788 La\n0.179545 0.432771 0.881253 La\n0.180642 0.937868 0.389056 La\n0.181630 0.940790 0.878441 La\n0.699333 0.439163 0.390853 La\n0.694485 0.933038 0.390508 La\n0.679877 0.933920 0.875716 La\n0.061398 0.302729 0.120097 La\n0.052052 0.298326 0.607381 La\n0.053189 0.795181 0.608334 La\n0.545959 0.307147 0.120337 La\n0.557520 0.301687 0.609730 La\n0.547724 0.808035 0.124203 La\n0.552839 0.790398 0.606315 La\n0.445979 0.208100 0.392173 La\n0.430300 0.196758 0.880274 La\n0.446387 0.697292 0.387660 La\n0.427785 0.693467 0.875184 La\n0.944057 0.204402 0.391453 La\n0.936364 0.196258 0.880581 La\n0.943977 0.701989 0.391676 La\n0.927856 0.691671 0.876077 La\n0.301169 0.563152 0.121283 Sm\n0.804764 0.069188 0.127286 Sm\n0.675963 0.430607 0.873501 Sm\n0.059225 0.803522 0.126912 Sm\n0.999606 0.999849 0.499946 Ni\n0.002970 0.500031 0.499645 Ni\n0.502344 0.499382 0.498461 Ni\n0.249825 0.252389 0.001523 Ni\n0.248734 0.250519 0.498014 Ni\n0.250243 0.747932 0.499902 Ni\n0.753871 0.251762 0.498167 Ni\n0.755373 0.748137 0.501232 Ni\n0.108743 0.101290 0.255408 Ni\n0.108085 0.100049 0.747279 Ni\n0.113755 0.603971 0.255588 Ni\n0.107668 0.596100 0.743828 Ni\n0.615589 0.103591 0.257094 Ni\n0.610896 0.101155 0.747694 Ni\n0.613273 0.603103 0.254819 Ni\n0.606439 0.597122 0.744221 Ni\n0.360095 0.401668 0.252086 Ni\n0.356257 0.395438 0.742134 Ni\n0.364148 0.899959 0.252647 Ni\n0.356439 0.897181 0.742832 Ni\n0.862140 0.399225 0.253810 Ni\n0.856427 0.396424 0.743304 Ni\n0.861185 0.901021 0.254071 Ni\n0.857999 0.897238 0.743821 Ni\n0.997085 0.998588 0.003820 Ag\n0.991821 0.496500 0.998805 Ag\n0.497789 0.004624 0.003112 Ag\n0.498120 0.999668 0.499679 Ag\n0.494261 0.501827 0.999615 Ag\n0.240329 0.751696 0.998228 Ag\n0.747361 0.248854 0.003221 Ag\n0.746343 0.750841 0.002986 Ag\n0.113915 0.118924 0.483139 O\n0.110043 0.120855 0.974401 O\n0.114278 0.616225 0.479079 O\n0.095128 0.609896 0.961985 O\n0.616139 0.125054 0.477549 O\n0.598148 0.110867 0.960265 O\n0.616209 0.617327 0.481122 O\n0.597634 0.605437 0.956006 O\n0.142507 0.386270 0.030082 O\n0.134310 0.383000 0.519415 O\n0.138225 0.891870 0.048090 O\n0.131513 0.880919 0.517246 O\n0.633554 0.386112 0.036661 O\n0.633670 0.381818 0.516284 O\n0.641441 0.896689 0.043729 O\n0.638957 0.875083 0.521492 O\n0.353266 0.113551 0.472015 O\n0.352774 0.114650 0.970810 O\n0.365624 0.611748 0.480675 O\n0.346892 0.604975 0.960744 O\n0.866724 0.114436 0.483005 O\n0.851836 0.101256 0.965802 O\n0.867753 0.612665 0.482131 O\n0.840840 0.593961 0.957961 O\n0.379188 0.396540 0.033566 O\n0.382020 0.384345 0.512850 O\n0.383172 0.898281 0.033431 O\n0.381485 0.884032 0.526199 O\n0.890255 0.395086 0.042399 O\n0.885450 0.387956 0.517639 O\n0.893443 0.901580 0.049749 O\n0.885025 0.886879 0.519685 O\n0.130574 0.139024 0.164096 O\n0.087432 0.111388 0.637639 O\n0.128657 0.631822 0.157692 O\n0.077590 0.606544 0.632596 O\n0.625307 0.139933 0.160569 O\n0.621517 0.138838 0.652809 O\n0.625600 0.637958 0.158533 O\n0.577420 0.603029 0.632307 O\n0.448846 0.391335 0.361386 O\n0.463397 0.362769 0.839718 O\n0.468421 0.861928 0.346749 O\n0.464532 0.867210 0.841106 O\n0.943096 0.392075 0.366436 O\n0.963390 0.363909 0.839802 O\n0.947406 0.891743 0.365670 O\n0.966211 0.870098 0.843849 O\n0.341746 0.278806 0.139934 O\n0.330157 0.273812 0.630426 O\n0.365804 0.766886 0.152264 O\n0.322550 0.771436 0.632378 O\n0.878630 0.268057 0.159137 O\n0.833958 0.281517 0.630790 O\n0.887267 0.770541 0.162592 O\n0.833542 0.772525 0.634079 O\n0.183736 0.225900 0.366324 O\n0.203807 0.220660 0.860237 O\n0.196283 0.727654 0.367238 O\n0.213298 0.730111 0.840090 O\n0.701643 0.226918 0.366915 O\n0.717644 0.231182 0.848937 O\n0.703496 0.718577 0.367654 O\n0.714653 0.727602 0.841936 O\n0.435737 0.062386 0.255315 O\n0.426688 0.059261 0.744677 O\n0.431694 0.558502 0.248217 O\n0.427499 0.555484 0.741955 O\n0.928340 0.062098 0.254026 O\n0.931746 0.059177 0.746626 O\n0.935088 0.561467 0.255908 O\n0.928443 0.557423 0.743886 O\n0.185658 0.443665 0.255331 O\n0.179390 0.435116 0.745828 O\n0.181063 0.940498 0.253641 O\n0.179345 0.939786 0.744505 O\n0.682123 0.441180 0.253547 O\n0.679980 0.439497 0.748532 O\n0.684991 0.942882 0.256866 O\n0.676822 0.936266 0.742240 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Ni",
"Ag",
"O"
],
"chemical_system": "Ag-La-Ni-O-Sm",
"density": 6.408436859173932,
"density_atomic": 0.06910086555590998,
"volume": 2083.910220827677,
"volume_molar": 8.715000472935387,
"formula_full": "La28 Sm4 Ni24 Ag8 O80",
"formula_reduced": "La7SmNi6(AgO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1048.75985922,
"energy_per_atom": -7.283054577916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -932.81585922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7830052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.350000Z",
"spacegroup": 1
},
{
"id": "mp-16140",
"created_at": "2022-09-04T14:43:23.461275Z",
"structure_string": "Na12 Ti4 P32 O92\n1.0\n12.192526 0.000000 0.000000\n0.000000 12.192526 0.000000\n0.000000 0.000000 12.192526\nNa Ti P O\n12 4 32 92\ndirect\n0.375000 0.955667 0.794333 Na\n0.875000 0.544333 0.205667 Na\n0.044333 0.294333 0.125000 Na\n0.955667 0.794333 0.375000 Na\n0.205667 0.875000 0.544333 Na\n0.294333 0.125000 0.044333 Na\n0.455667 0.705667 0.625000 Na\n0.794333 0.375000 0.955667 Na\n0.705667 0.625000 0.455667 Na\n0.544333 0.205667 0.875000 Na\n0.625000 0.455667 0.705667 Na\n0.125000 0.044333 0.294333 Na\n0.875000 0.125000 0.625000 Ti\n0.125000 0.625000 0.875000 Ti\n0.625000 0.875000 0.125000 Ti\n0.375000 0.375000 0.375000 Ti\n0.068316 0.358039 0.854073 P\n0.895927 0.391961 0.681684 P\n0.358039 0.854073 0.068316 P\n0.858039 0.645927 0.931684 P\n0.641961 0.354073 0.431684 P\n0.645927 0.931684 0.858039 P\n0.431684 0.641961 0.354073 P\n0.931684 0.858039 0.645927 P\n0.854073 0.068316 0.358039 P\n0.604073 0.608039 0.181684 P\n0.354073 0.431684 0.641961 P\n0.145927 0.568316 0.141961 P\n0.818316 0.104073 0.891961 P\n0.395927 0.108039 0.318316 P\n0.104073 0.891961 0.818316 P\n0.681684 0.895927 0.391961 P\n0.318316 0.395927 0.108039 P\n0.891961 0.818316 0.104073 P\n0.391961 0.681684 0.895927 P\n0.141961 0.145927 0.568316 P\n0.181684 0.604073 0.608039 P\n0.108039 0.318316 0.395927 P\n0.608039 0.181684 0.604073 P\n0.017214 0.017214 0.017214 P\n0.267214 0.232786 0.767214 P\n0.767214 0.267214 0.232786 P\n0.232786 0.767214 0.267214 P\n0.482786 0.982786 0.517214 P\n0.517214 0.482786 0.982786 P\n0.982786 0.517214 0.482786 P\n0.732786 0.732786 0.732786 P\n0.568316 0.141961 0.145927 P\n0.662557 0.662557 0.662557 O\n0.912557 0.587443 0.412557 O\n0.587443 0.412557 0.912557 O\n0.412557 0.912557 0.587443 O\n0.162557 0.837443 0.337443 O\n0.837443 0.337443 0.162557 O\n0.337443 0.162557 0.837443 O\n0.087443 0.087443 0.087443 O\n0.436600 0.511331 0.683282 O\n0.936600 0.988669 0.316718 O\n0.511331 0.683282 0.436600 O\n0.488669 0.183282 0.063400 O\n0.683282 0.436600 0.511331 O\n0.816718 0.563400 0.011331 O\n0.186600 0.933282 0.738669 O\n0.686600 0.566718 0.261331 O\n0.813400 0.433282 0.761331 O\n0.566718 0.261331 0.686600 O\n0.761331 0.813400 0.433282 O\n0.261331 0.686600 0.566718 O\n0.933282 0.738669 0.186600 O\n0.738669 0.186600 0.933282 O\n0.433282 0.761331 0.813400 O\n0.066718 0.238669 0.313400 O\n0.238669 0.313400 0.066718 O\n0.316718 0.936600 0.988669 O\n0.183282 0.063400 0.488669 O\n0.011331 0.816718 0.563400 O\n0.988669 0.316718 0.936600 O\n0.063400 0.488669 0.183282 O\n0.563400 0.011331 0.816718 O\n0.313400 0.066718 0.238669 O\n0.625000 0.234322 0.484322 O\n0.765678 0.984322 0.875000 O\n0.741139 0.324581 0.345969 O\n0.484322 0.625000 0.234322 O\n0.234322 0.484322 0.625000 O\n0.515678 0.125000 0.265678 O\n0.984322 0.875000 0.765678 O\n0.734322 0.015678 0.375000 O\n0.265678 0.515678 0.125000 O\n0.875000 0.765678 0.984322 O\n0.375000 0.734322 0.015678 O\n0.125000 0.265678 0.515678 O\n0.324581 0.345969 0.741139 O\n0.824581 0.154031 0.258861 O\n0.345969 0.741139 0.324581 O\n0.654031 0.241139 0.175419 O\n0.041606 0.120378 0.635191 O\n0.291606 0.614809 0.870378 O\n0.791606 0.885191 0.129622 O\n0.385191 0.370378 0.208394 O\n0.614809 0.870378 0.291606 O\n0.129622 0.791606 0.885191 O\n0.370378 0.208394 0.385191 O\n0.635191 0.041606 0.120378 O\n0.120378 0.635191 0.041606 O\n0.379622 0.364809 0.541606 O\n0.135191 0.458394 0.879622 O\n0.879622 0.135191 0.458394 O\n0.864809 0.958394 0.620378 O\n0.364809 0.541606 0.379622 O\n0.620378 0.864809 0.958394 O\n0.541606 0.379622 0.364809 O\n0.958394 0.620378 0.864809 O\n0.458394 0.879622 0.135191 O\n0.870378 0.291606 0.614809 O\n0.629622 0.708394 0.114809 O\n0.885191 0.129622 0.791606 O\n0.114809 0.629622 0.708394 O\n0.208394 0.385191 0.370378 O\n0.708394 0.114809 0.629622 O\n0.425419 0.008861 0.404031 O\n0.675419 0.845969 0.758861 O\n0.175419 0.654031 0.241139 O\n0.154031 0.258861 0.824581 O\n0.845969 0.758861 0.675419 O\n0.241139 0.175419 0.654031 O\n0.258861 0.824581 0.154031 O\n0.404031 0.425419 0.008861 O\n0.008861 0.404031 0.425419 O\n0.491139 0.595969 0.925419 O\n0.904031 0.074581 0.991139 O\n0.991139 0.904031 0.074581 O\n0.095969 0.574581 0.508861 O\n0.595969 0.925419 0.491139 O\n0.508861 0.095969 0.574581 O\n0.925419 0.491139 0.595969 O\n0.574581 0.508861 0.095969 O\n0.074581 0.991139 0.904031 O\n0.758861 0.675419 0.845969 O\n0.015678 0.375000 0.734322 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Na",
"Ti",
"P",
"O"
],
"chemical_system": "Na-O-P-Ti",
"density": 2.6847410523129907,
"density_atomic": 0.07724083580746274,
"volume": 1812.5127536032394,
"volume_molar": 7.796576379638504,
"formula_full": "Na12 Ti4 P32 O92",
"formula_reduced": "Na3TiP8O23",
"formula_anonymous": "AB3C8D23",
"energy": -1048.79152845,
"energy_per_atom": -7.491368060357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -985.58752845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.124029,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.470000Z",
"spacegroup": 213
},
{
"id": "mp-1076147",
"created_at": "2022-09-04T14:41:24.515910Z",
"structure_string": "Sr16 Ca16 Fe24 Co8 O80\n1.0\n0.028584 -0.006175 10.903863\n11.338848 -0.011708 0.029691\n-5.699855 15.519724 -5.475341\nSr Ca Fe Co O\n16 16 24 8 80\ndirect\n0.307238 0.565244 0.611500 Sr\n0.802167 0.062460 0.609397 Sr\n0.807942 0.564703 0.611523 Sr\n0.194497 0.433201 0.385701 Sr\n0.196239 0.439682 0.893991 Sr\n0.693746 0.433269 0.385589 Sr\n0.690360 0.933437 0.385656 Sr\n0.700810 0.936420 0.894204 Sr\n0.058253 0.294280 0.610805 Sr\n0.057969 0.799159 0.610392 Sr\n0.557385 0.295237 0.611420 Sr\n0.556471 0.798565 0.610153 Sr\n0.444171 0.199513 0.386128 Sr\n0.452450 0.206274 0.893056 Sr\n0.944904 0.200373 0.386272 Sr\n0.945105 0.206671 0.893715 Sr\n0.303479 0.067392 0.105624 Ca\n0.308506 0.063897 0.604938 Ca\n0.299410 0.568820 0.107659 Ca\n0.803426 0.069321 0.105251 Ca\n0.799858 0.566917 0.106893 Ca\n0.203020 0.931450 0.390911 Ca\n0.199688 0.933828 0.897169 Ca\n0.695214 0.435139 0.898132 Ca\n0.048851 0.287010 0.106523 Ca\n0.051726 0.787719 0.106459 Ca\n0.555832 0.287030 0.104932 Ca\n0.552741 0.787189 0.104540 Ca\n0.444022 0.712196 0.390349 Ca\n0.447490 0.713334 0.896218 Ca\n0.945310 0.710149 0.390231 Ca\n0.949198 0.713554 0.897593 Ca\n0.005088 0.997763 0.497108 Fe\n0.002256 0.499204 0.496664 Fe\n0.502583 0.499154 0.497220 Fe\n0.257922 0.252691 0.004790 Fe\n0.254692 0.246848 0.498160 Fe\n0.253712 0.749637 0.496443 Fe\n0.752485 0.248489 0.499111 Fe\n0.751243 0.748254 0.495686 Fe\n0.104742 0.085014 0.247119 Fe\n0.113061 0.090469 0.754064 Fe\n0.104086 0.594019 0.248019 Fe\n0.108944 0.597264 0.754298 Fe\n0.603413 0.085474 0.245023 Fe\n0.604932 0.093738 0.751616 Fe\n0.603035 0.590401 0.246956 Fe\n0.609305 0.592471 0.755765 Fe\n0.352377 0.411233 0.245342 Fe\n0.360760 0.410761 0.751631 Fe\n0.349627 0.903273 0.243849 Fe\n0.356331 0.908233 0.750639 Fe\n0.853960 0.412436 0.246454 Fe\n0.856130 0.414304 0.754164 Fe\n0.855865 0.903451 0.244141 Fe\n0.861631 0.907339 0.750795 Fe\n0.010450 0.001237 0.005061 Co\n0.005431 0.503328 0.004356 Co\n0.509014 0.001163 0.004171 Co\n0.502943 0.998942 0.498476 Co\n0.507385 0.503089 0.004420 Co\n0.257845 0.752435 0.003670 Co\n0.758317 0.254461 0.005456 Co\n0.757235 0.749191 0.002119 Co\n0.126854 0.116815 0.489157 O\n0.126946 0.117190 0.992157 O\n0.119383 0.622244 0.486361 O\n0.118159 0.622821 0.991795 O\n0.619348 0.118032 0.490055 O\n0.624632 0.118880 0.995204 O\n0.620523 0.621719 0.487433 O\n0.619373 0.617036 0.987579 O\n0.136629 0.382521 0.018199 O\n0.131899 0.377858 0.507751 O\n0.142031 0.877462 0.013175 O\n0.134931 0.878978 0.505590 O\n0.636353 0.387506 0.017798 O\n0.631713 0.378012 0.506670 O\n0.640452 0.873415 0.014228 O\n0.625655 0.877123 0.503910 O\n0.372930 0.110571 0.488099 O\n0.374686 0.115595 0.991563 O\n0.373885 0.620360 0.487818 O\n0.374231 0.626041 0.991858 O\n0.874917 0.118508 0.491435 O\n0.880849 0.117236 0.995350 O\n0.874282 0.619329 0.488075 O\n0.871173 0.621859 0.989667 O\n0.388972 0.388547 0.016981 O\n0.381637 0.379259 0.507310 O\n0.392901 0.887682 0.014755 O\n0.383841 0.885513 0.507436 O\n0.887756 0.392651 0.016155 O\n0.881746 0.380075 0.506494 O\n0.895763 0.885899 0.017350 O\n0.882999 0.877631 0.504878 O\n0.101825 0.110666 0.147075 O\n0.090712 0.090116 0.641220 O\n0.093051 0.613953 0.145380 O\n0.078343 0.596460 0.640473 O\n0.596254 0.111994 0.145160 O\n0.582989 0.096896 0.642115 O\n0.592770 0.614400 0.145371 O\n0.580608 0.593496 0.641858 O\n0.436052 0.403013 0.356564 O\n0.448417 0.397002 0.857118 O\n0.436193 0.893383 0.352380 O\n0.448860 0.890492 0.855227 O\n0.937456 0.403636 0.357547 O\n0.946501 0.396405 0.857712 O\n0.943392 0.899841 0.357015 O\n0.950432 0.889040 0.855705 O\n0.341149 0.287575 0.139317 O\n0.330960 0.289970 0.638534 O\n0.335883 0.783134 0.137301 O\n0.326228 0.794103 0.636828 O\n0.844945 0.288682 0.142715 O\n0.828270 0.299805 0.639676 O\n0.840163 0.781129 0.138200 O\n0.826981 0.795944 0.635771 O\n0.188823 0.201211 0.360475 O\n0.195564 0.209356 0.864895 O\n0.197491 0.709590 0.360087 O\n0.203332 0.714675 0.862788 O\n0.687276 0.198043 0.359838 O\n0.688150 0.213576 0.861282 O\n0.696968 0.701372 0.359698 O\n0.704892 0.709436 0.863208 O\n0.423803 0.056097 0.240162 O\n0.424372 0.060877 0.744153 O\n0.424917 0.569066 0.248617 O\n0.433374 0.571071 0.758101 O\n0.923757 0.057808 0.239824 O\n0.936210 0.061627 0.751042 O\n0.926158 0.570787 0.249637 O\n0.934676 0.571996 0.759746 O\n0.172913 0.433530 0.240561 O\n0.184364 0.441994 0.751699 O\n0.173248 0.927581 0.247798 O\n0.183794 0.936058 0.759946 O\n0.673004 0.431073 0.239788 O\n0.680589 0.437469 0.759242 O\n0.676773 0.928451 0.240123 O\n0.687386 0.942549 0.753032 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.446299666632919,
"density_atomic": 0.07509016291853071,
"volume": 1917.6946007725833,
"volume_molar": 8.019879736489237,
"formula_full": "Sr16 Ca16 Fe24 Co8 O80",
"formula_reduced": "Sr2Ca2Fe3CoO10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1048.82309344,
"energy_per_atom": -7.283493704444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -926.61509344,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 137.6639719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.050000Z",
"spacegroup": 1
},
{
"id": "mp-647192",
"created_at": "2022-09-04T14:40:16.941129Z",
"structure_string": "C112 Cl20\n1.0\n6.751146 -9.436850 0.000000\n6.751146 9.436850 0.000000\n0.000000 0.000000 13.949638\nC Cl\n112 20\ndirect\n0.190188 0.062973 0.567912 C\n0.062973 0.190188 0.932088 C\n0.458019 0.733947 0.301609 C\n0.605934 0.731838 0.463694 C\n0.266053 0.541981 0.698391 C\n0.677306 0.039462 0.143614 C\n0.731838 0.605934 0.463694 C\n0.530729 0.379770 0.833890 C\n0.427012 0.046737 0.700507 C\n0.157921 0.480723 0.850889 C\n0.809812 0.937027 0.067912 C\n0.458019 0.733947 0.198391 C\n0.046737 0.427012 0.700507 C\n0.958611 0.958611 0.198500 C\n0.946163 0.206804 0.700741 C\n0.731838 0.605934 0.036306 C\n0.129753 0.000785 0.650153 C\n0.000785 0.129753 0.650153 C\n0.322694 0.960538 0.643614 C\n0.541981 0.266053 0.698391 C\n0.167665 0.167665 0.966230 C\n0.839571 0.590363 0.065423 C\n0.960327 0.689966 0.052563 C\n0.870247 0.999215 0.150153 C\n0.677306 0.039462 0.356386 C\n0.394066 0.268162 0.963694 C\n0.621350 0.544560 0.086824 C\n0.590363 0.839571 0.434577 C\n0.206804 0.946163 0.799259 C\n0.039462 0.677306 0.143614 C\n0.268162 0.394066 0.963694 C\n0.167665 0.167665 0.533770 C\n0.541981 0.266053 0.801609 C\n0.322694 0.960538 0.856386 C\n0.000785 0.129753 0.849847 C\n0.519277 0.842079 0.149111 C\n0.809812 0.937027 0.432088 C\n0.451847 0.525911 0.750000 C\n0.129753 0.000785 0.849847 C\n0.946163 0.206804 0.799259 C\n0.605934 0.731838 0.036306 C\n0.157921 0.480723 0.649111 C\n0.427012 0.046737 0.799493 C\n0.793196 0.053837 0.200741 C\n0.842079 0.519277 0.350889 C\n0.793196 0.053837 0.299259 C\n0.266053 0.541981 0.801609 C\n0.689966 0.960327 0.447437 C\n0.999215 0.870247 0.349847 C\n0.062973 0.190188 0.567912 C\n0.519277 0.842079 0.350889 C\n0.409637 0.160429 0.934577 C\n0.960538 0.322694 0.643614 C\n0.832335 0.832335 0.033770 C\n0.378650 0.455440 0.913176 C\n0.937027 0.809812 0.067912 C\n0.572988 0.953263 0.200507 C\n0.273941 0.273941 0.493816 C\n0.409637 0.160429 0.565423 C\n0.590363 0.839571 0.065423 C\n0.041389 0.041389 0.698500 C\n0.953263 0.572988 0.299493 C\n0.572988 0.953263 0.299493 C\n0.544560 0.621350 0.413176 C\n0.548153 0.474089 0.250000 C\n0.870247 0.999215 0.349847 C\n0.839571 0.590363 0.434577 C\n0.530729 0.379770 0.666110 C\n0.620230 0.469271 0.333890 C\n0.689966 0.960327 0.052563 C\n0.620230 0.469271 0.166110 C\n0.953263 0.572988 0.200507 C\n0.960327 0.689966 0.447437 C\n0.474089 0.548153 0.250000 C\n0.053837 0.793196 0.200741 C\n0.469271 0.620230 0.333890 C\n0.480723 0.157921 0.850889 C\n0.621350 0.544560 0.413176 C\n0.455440 0.378650 0.586824 C\n0.053837 0.793196 0.299259 C\n0.039673 0.310034 0.552563 C\n0.832335 0.832335 0.466230 C\n0.544560 0.621350 0.086824 C\n0.206804 0.946163 0.700741 C\n0.469271 0.620230 0.166110 C\n0.726059 0.726059 0.993816 C\n0.310034 0.039673 0.947437 C\n0.310034 0.039673 0.552563 C\n0.726059 0.726059 0.506184 C\n0.842079 0.519277 0.149111 C\n0.958611 0.958611 0.301500 C\n0.160429 0.409637 0.934577 C\n0.394066 0.268162 0.536306 C\n0.039673 0.310034 0.947437 C\n0.455440 0.378650 0.913176 C\n0.480723 0.157921 0.649111 C\n0.733947 0.458019 0.301609 C\n0.190188 0.062973 0.932088 C\n0.999215 0.870247 0.150153 C\n0.379770 0.530729 0.833890 C\n0.379770 0.530729 0.666110 C\n0.160429 0.409637 0.565423 C\n0.273941 0.273941 0.006184 C\n0.525911 0.451847 0.750000 C\n0.041389 0.041389 0.801500 C\n0.268162 0.394066 0.536306 C\n0.046737 0.427012 0.799493 C\n0.378650 0.455440 0.586824 C\n0.960538 0.322694 0.856386 C\n0.733947 0.458019 0.198391 C\n0.937027 0.809812 0.432088 C\n0.039462 0.677306 0.356386 C\n0.315052 0.971791 0.437930 Cl\n0.819951 0.347931 0.883000 Cl\n0.028209 0.684948 0.937930 Cl\n0.180049 0.652069 0.117000 Cl\n0.347931 0.819951 0.883000 Cl\n0.315052 0.971791 0.062070 Cl\n0.652069 0.180049 0.117000 Cl\n0.274503 0.274503 0.363405 Cl\n0.028209 0.684948 0.562070 Cl\n0.819951 0.347931 0.617000 Cl\n0.347931 0.819951 0.617000 Cl\n0.725497 0.725497 0.863405 Cl\n0.971791 0.315052 0.437930 Cl\n0.684948 0.028209 0.937930 Cl\n0.180049 0.652069 0.383000 Cl\n0.652069 0.180049 0.383000 Cl\n0.684948 0.028209 0.562070 Cl\n0.725497 0.725497 0.636595 Cl\n0.971791 0.315052 0.062070 Cl\n0.274503 0.274503 0.136595 Cl\n",
"nsites": 132,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.9191401160572095,
"density_atomic": 0.07426367654522065,
"volume": 1777.450378714048,
"volume_molar": 8.109133617069169,
"formula_full": "C112 Cl20",
"formula_reduced": "C28Cl5",
"formula_anonymous": "A5B28",
"energy": -1048.86193277,
"energy_per_atom": -7.945923733106061,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1036.58193277,
"band_gap": 1.2990000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.931000Z",
"spacegroup": 63
},
{
"id": "mp-1197444",
"created_at": "2022-09-04T14:39:05.855511Z",
"structure_string": "Li8 Si12 H120 C40 N16\n1.0\n9.854509 7.882931 -2.056875\n9.854509 -7.882931 -2.056875\n-0.027059 -0.000000 -14.466171\nLi Si H C N\n8 12 120 40 16\ndirect\n0.157753 0.836826 0.666627 Li\n0.163174 0.842247 0.833373 Li\n0.842247 0.163174 0.333373 Li\n0.836826 0.157753 0.166627 Li\n0.347539 0.761319 0.649858 Li\n0.238681 0.652461 0.850142 Li\n0.652461 0.238681 0.350142 Li\n0.761319 0.347539 0.149858 Li\n0.151873 0.637088 0.700705 Si\n0.362912 0.848127 0.799295 Si\n0.848127 0.362912 0.299295 Si\n0.637088 0.151873 0.200705 Si\n0.966495 0.775479 0.831314 Si\n0.224521 0.033505 0.668686 Si\n0.033505 0.224521 0.168686 Si\n0.775479 0.966495 0.331314 Si\n0.267231 0.680599 0.496495 Si\n0.319401 0.732769 0.003505 Si\n0.732769 0.319401 0.503505 Si\n0.680599 0.267231 0.996495 Si\n0.112630 0.509021 0.882236 H\n0.490979 0.887370 0.617764 H\n0.887370 0.490979 0.117764 H\n0.509021 0.112630 0.382236 H\n0.171771 0.390773 0.826409 H\n0.609227 0.828229 0.673591 H\n0.828229 0.609227 0.173591 H\n0.390773 0.171771 0.326409 H\n0.246056 0.432303 0.901757 H\n0.567697 0.753944 0.598243 H\n0.753944 0.567697 0.098243 H\n0.432303 0.246056 0.401757 H\n0.374878 0.512843 0.665378 H\n0.487157 0.625122 0.834622 H\n0.625122 0.487157 0.334622 H\n0.512843 0.374878 0.165378 H\n0.395937 0.434794 0.777840 H\n0.565206 0.604063 0.722160 H\n0.604063 0.565206 0.222160 H\n0.434794 0.395937 0.277840 H\n0.323668 0.392625 0.700474 H\n0.607375 0.676332 0.799526 H\n0.676332 0.607375 0.299526 H\n0.392625 0.323668 0.200474 H\n0.929180 0.602134 0.927413 H\n0.397866 0.070820 0.572587 H\n0.070820 0.397866 0.072587 H\n0.602134 0.929180 0.427413 H\n0.809849 0.706988 0.922259 H\n0.293012 0.190151 0.577741 H\n0.190151 0.293012 0.077741 H\n0.706988 0.809849 0.422259 H\n0.862800 0.633767 0.824229 H\n0.366233 0.137200 0.675771 H\n0.137200 0.366233 0.175771 H\n0.633767 0.862800 0.324229 H\n0.022187 0.790547 0.988670 H\n0.209453 0.977813 0.511330 H\n0.977813 0.209453 0.011330 H\n0.790547 0.022187 0.488670 H\n0.007148 0.919183 0.915306 H\n0.080817 0.992852 0.584694 H\n0.992852 0.080817 0.084694 H\n0.919183 0.007148 0.415306 H\n0.891639 0.872109 0.970077 H\n0.127891 0.108361 0.529923 H\n0.108361 0.127891 0.029923 H\n0.872109 0.891639 0.470077 H\n0.911227 0.955013 0.730187 H\n0.044987 0.088773 0.769813 H\n0.088773 0.044987 0.269813 H\n0.955013 0.911227 0.230187 H\n0.850335 0.856343 0.699134 H\n0.143657 0.149665 0.800866 H\n0.149665 0.143657 0.300866 H\n0.856343 0.850335 0.199134 H\n0.798900 0.916840 0.804011 H\n0.083160 0.201100 0.695989 H\n0.201100 0.083160 0.195989 H\n0.916840 0.798900 0.304011 H\n0.138646 0.844258 0.423826 H\n0.155742 0.861354 0.076174 H\n0.861354 0.155742 0.576174 H\n0.844258 0.138646 0.923826 H\n0.198069 0.750060 0.342126 H\n0.249940 0.801931 0.157874 H\n0.801931 0.249940 0.657874 H\n0.750060 0.198069 0.842126 H\n0.089470 0.724280 0.429211 H\n0.275720 0.910530 0.070789 H\n0.910530 0.275720 0.570789 H\n0.724280 0.089470 0.929211 H\n0.364743 0.482230 0.505984 H\n0.517770 0.635257 0.994016 H\n0.635257 0.517770 0.494016 H\n0.482230 0.364743 0.005984 H\n0.229704 0.500441 0.479860 H\n0.499559 0.770296 0.020140 H\n0.770296 0.499559 0.520140 H\n0.500441 0.229704 0.979860 H\n0.331698 0.537620 0.390717 H\n0.462380 0.668302 0.109283 H\n0.668302 0.462380 0.609283 H\n0.537620 0.331698 0.890717 H\n0.463265 0.694241 0.487188 H\n0.305759 0.536735 0.012812 H\n0.536735 0.305759 0.512812 H\n0.694241 0.463265 0.987188 H\n0.416774 0.723442 0.375026 H\n0.276558 0.583226 0.124974 H\n0.583226 0.276558 0.624974 H\n0.723442 0.416774 0.875026 H\n0.378582 0.823652 0.452804 H\n0.176348 0.621418 0.047196 H\n0.621418 0.176348 0.547196 H\n0.823652 0.378582 0.952804 H\n0.133135 0.412148 0.694014 H\n0.587852 0.866865 0.805986 H\n0.866865 0.587852 0.305986 H\n0.412148 0.133135 0.194014 H\n0.989520 0.439062 0.697137 H\n0.560938 0.010480 0.802863 H\n0.010480 0.560938 0.302863 H\n0.439062 0.989520 0.197137 H\n0.074064 0.447159 0.587078 H\n0.552840 0.925936 0.912922 H\n0.925936 0.552840 0.412922 H\n0.447159 0.074064 0.087078 H\n0.955583 0.730939 0.624084 H\n0.269061 0.044417 0.875916 H\n0.044417 0.269061 0.375916 H\n0.730939 0.955583 0.124084 H\n0.973166 0.633133 0.544743 H\n0.366867 0.026834 0.955257 H\n0.026834 0.366867 0.455257 H\n0.633133 0.973166 0.044743 H\n0.887730 0.621178 0.654076 H\n0.378822 0.112270 0.845924 H\n0.112270 0.378822 0.345924 H\n0.621178 0.887730 0.154076 H\n0.189119 0.462989 0.848608 C\n0.537011 0.810881 0.651392 C\n0.810881 0.537011 0.151392 C\n0.462989 0.189119 0.348608 C\n0.337994 0.464700 0.725565 C\n0.535300 0.662006 0.774435 C\n0.662006 0.535300 0.274435 C\n0.464700 0.337994 0.225565 C\n0.885459 0.669032 0.880591 C\n0.330968 0.114541 0.619409 C\n0.114541 0.330968 0.119409 C\n0.669032 0.885459 0.380591 C\n0.974874 0.844765 0.935702 C\n0.155235 0.025126 0.564298 C\n0.025126 0.155235 0.064298 C\n0.844765 0.974874 0.435702 C\n0.874063 0.885303 0.758634 C\n0.114697 0.125937 0.741366 C\n0.125937 0.114697 0.241366 C\n0.885303 0.874063 0.258634 C\n0.163169 0.757164 0.416189 C\n0.242836 0.836831 0.083811 C\n0.836831 0.242836 0.583811 C\n0.757164 0.163169 0.916189 C\n0.301530 0.536334 0.466587 C\n0.463666 0.698470 0.033413 C\n0.698470 0.463666 0.533413 C\n0.536334 0.301530 0.966587 C\n0.393115 0.735728 0.449761 C\n0.264272 0.606885 0.050239 C\n0.606885 0.264272 0.550239 C\n0.735728 0.393115 0.949761 C\n0.064479 0.464640 0.661161 C\n0.535360 0.935521 0.838839 C\n0.935521 0.535360 0.338839 C\n0.464640 0.064479 0.161161 C\n0.964530 0.644219 0.620264 C\n0.355781 0.035470 0.879736 C\n0.035470 0.355781 0.379736 C\n0.644219 0.964530 0.120264 C\n0.237639 0.530599 0.769418 N\n0.469401 0.762361 0.730582 N\n0.762361 0.469401 0.230582 N\n0.530599 0.237639 0.269418 N\n0.096867 0.733891 0.777241 N\n0.266109 0.903133 0.722759 N\n0.903133 0.266109 0.222759 N\n0.733891 0.096867 0.277241 N\n0.233288 0.698171 0.613410 N\n0.301829 0.766712 0.886590 N\n0.766712 0.301829 0.386590 N\n0.698171 0.233288 0.113410 N\n0.056069 0.578797 0.666024 N\n0.421203 0.943931 0.833976 N\n0.943931 0.421203 0.333976 N\n0.578797 0.056069 0.166024 N\n",
"nsites": 196,
"nelements": 5,
"elements": [
"Li",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si",
"density": 0.8995711766370925,
"density_atomic": 0.0871726486639233,
"volume": 2248.4116635670757,
"volume_molar": 6.908291594095251,
"formula_full": "Li8 Si12 H120 C40 N16",
"formula_reduced": "Li2Si3H30(C5N2)2",
"formula_anonymous": "A2B3C4D10E30",
"energy": -1049.40644863,
"energy_per_atom": -5.3541145338265315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1043.63044863,
"band_gap": 3.0675,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0136255,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.576000Z",
"spacegroup": 15
},
{
"id": "mp-1246405",
"created_at": "2022-09-04T14:43:51.564990Z",
"structure_string": "Sr24 Sb48 N96\n1.0\n19.787323 0.000057 0.000000\n-9.893612 17.136364 0.000000\n0.000000 0.000000 8.905593\nSr Sb N\n24 48 96\ndirect\n0.999983 0.999984 0.323060 Sr\n0.000017 0.000016 0.823060 Sr\n0.329200 0.153359 0.306295 Sr\n0.824160 0.670801 0.306302 Sr\n0.846643 0.175840 0.306294 Sr\n0.670800 0.846641 0.806295 Sr\n0.175840 0.329199 0.806302 Sr\n0.153357 0.824160 0.806294 Sr\n0.129637 0.329741 0.303780 Sr\n0.200100 0.870368 0.303768 Sr\n0.670278 0.799911 0.303752 Sr\n0.870363 0.670259 0.803780 Sr\n0.799900 0.129632 0.803768 Sr\n0.329722 0.200089 0.803752 Sr\n0.666655 0.333339 0.321725 Sr\n0.333345 0.666661 0.821725 Sr\n0.666670 0.333337 0.815304 Sr\n0.333330 0.666663 0.315304 Sr\n0.475650 0.468826 0.816456 Sr\n0.993171 0.524348 0.816449 Sr\n0.531176 0.006829 0.816456 Sr\n0.524350 0.531174 0.316456 Sr\n0.006829 0.475652 0.316449 Sr\n0.468824 0.993171 0.316456 Sr\n0.986237 0.151612 0.598627 Sb\n0.165371 0.013764 0.598631 Sb\n0.848387 0.834628 0.598631 Sb\n0.013763 0.848388 0.098627 Sb\n0.834629 0.986236 0.098631 Sb\n0.151613 0.165372 0.098631 Sb\n0.161106 0.175603 0.495007 Sb\n0.014493 0.838895 0.495010 Sb\n0.824400 0.985507 0.495024 Sb\n0.838894 0.824397 0.995007 Sb\n0.985507 0.161105 0.995010 Sb\n0.175600 0.014493 0.995024 Sb\n0.338599 0.337730 0.518693 Sb\n0.999128 0.661401 0.518692 Sb\n0.662270 0.000871 0.518693 Sb\n0.661401 0.662270 0.018693 Sb\n0.000872 0.338599 0.018692 Sb\n0.337730 0.999129 0.018693 Sb\n0.325432 0.323342 0.114081 Sb\n0.997913 0.674569 0.114079 Sb\n0.676658 0.002087 0.114079 Sb\n0.674568 0.676658 0.614081 Sb\n0.002087 0.325431 0.614079 Sb\n0.323342 0.997913 0.614079 Sb\n0.504579 0.343178 0.139079 Sb\n0.838599 0.495420 0.139071 Sb\n0.656822 0.161402 0.139069 Sb\n0.495421 0.656822 0.639079 Sb\n0.161401 0.504580 0.639071 Sb\n0.343178 0.838598 0.639069 Sb\n0.516875 0.356822 0.535470 Sb\n0.839944 0.483122 0.535456 Sb\n0.643177 0.160057 0.535459 Sb\n0.483125 0.643178 0.035470 Sb\n0.160056 0.516878 0.035456 Sb\n0.356823 0.839943 0.035459 Sb\n0.309505 0.486521 0.141429 Sb\n0.177019 0.690497 0.141426 Sb\n0.513482 0.822984 0.141437 Sb\n0.690495 0.513479 0.641429 Sb\n0.822981 0.309503 0.641426 Sb\n0.486518 0.177016 0.641437 Sb\n0.322757 0.500936 0.532699 Sb\n0.178178 0.677245 0.532696 Sb\n0.499067 0.821823 0.532701 Sb\n0.677243 0.499064 0.032699 Sb\n0.821822 0.322755 0.032696 Sb\n0.500933 0.178177 0.032701 Sb\n0.606589 0.382495 0.028976 N\n0.775910 0.393412 0.028966 N\n0.617502 0.224089 0.028958 N\n0.393411 0.617505 0.528976 N\n0.224090 0.606588 0.528966 N\n0.382498 0.775911 0.528958 N\n0.203796 0.104689 0.458439 N\n0.900895 0.796230 0.458397 N\n0.895320 0.099106 0.458422 N\n0.796204 0.895311 0.958439 N\n0.099105 0.203770 0.958397 N\n0.104680 0.900894 0.958422 N\n0.057101 0.106061 0.592788 N\n0.048958 0.942899 0.592802 N\n0.893933 0.951042 0.592842 N\n0.942899 0.893939 0.092788 N\n0.951042 0.057101 0.092802 N\n0.106067 0.048958 0.092842 N\n0.263471 0.214424 0.034427 N\n0.950958 0.736532 0.034426 N\n0.785577 0.049042 0.034429 N\n0.736529 0.785576 0.534427 N\n0.049042 0.263468 0.534426 N\n0.214423 0.950958 0.534429 N\n0.234187 0.271436 0.618967 N\n0.037238 0.765810 0.618974 N\n0.728567 0.962758 0.618977 N\n0.765813 0.728564 0.118967 N\n0.962762 0.234190 0.118974 N\n0.271433 0.037242 0.118977 N\n0.559426 0.283132 0.553953 N\n0.723704 0.440573 0.553929 N\n0.716865 0.276297 0.553936 N\n0.440574 0.716868 0.053953 N\n0.276296 0.559427 0.053929 N\n0.283135 0.723703 0.053936 N\n0.133102 0.202210 0.295749 N\n0.069107 0.866914 0.295756 N\n0.797830 0.930893 0.295768 N\n0.866898 0.797790 0.795749 N\n0.930893 0.133086 0.795756 N\n0.202170 0.069107 0.795768 N\n0.411202 0.312555 0.630207 N\n0.901347 0.588795 0.630194 N\n0.687447 0.098653 0.630195 N\n0.588798 0.687445 0.130207 N\n0.098653 0.411205 0.130194 N\n0.312553 0.901347 0.130195 N\n0.390091 0.452281 0.568017 N\n0.062190 0.609912 0.568021 N\n0.547720 0.937811 0.568024 N\n0.609909 0.547719 0.068017 N\n0.937810 0.390088 0.068021 N\n0.452280 0.062189 0.068024 N\n0.430415 0.364215 0.017079 N\n0.933796 0.569589 0.017066 N\n0.635792 0.066202 0.017070 N\n0.569585 0.635785 0.517079 N\n0.066204 0.430411 0.517066 N\n0.364208 0.933798 0.517070 N\n0.539970 0.405985 0.330831 N\n0.866031 0.460045 0.330822 N\n0.594015 0.133970 0.330821 N\n0.460030 0.594015 0.830831 N\n0.133969 0.539955 0.830822 N\n0.405985 0.866030 0.830821 N\n0.271279 0.381247 0.041784 N\n0.109968 0.728720 0.041776 N\n0.618756 0.890030 0.041788 N\n0.728721 0.618753 0.541784 N\n0.890032 0.271280 0.541776 N\n0.381244 0.109970 0.541788 N\n0.877088 0.424768 0.663743 N\n0.547675 0.122906 0.663737 N\n0.575230 0.452322 0.663750 N\n0.122912 0.575232 0.163743 N\n0.452325 0.877094 0.163737 N\n0.424770 0.547678 0.163750 N\n0.260698 0.456160 0.345468 N\n0.195454 0.739303 0.345466 N\n0.543858 0.804554 0.345476 N\n0.739302 0.543840 0.845468 N\n0.804546 0.260697 0.845466 N\n0.456142 0.195446 0.845476 N\n0.340712 0.294833 0.319926 N\n0.954127 0.659303 0.319924 N\n0.705182 0.045867 0.319927 N\n0.659288 0.705167 0.819926 N\n0.045873 0.340697 0.819924 N\n0.294818 0.954133 0.819927 N\n0.238016 0.468913 0.688207 N\n0.230895 0.761987 0.688201 N\n0.531083 0.769103 0.688218 N\n0.761984 0.531087 0.188207 N\n0.769105 0.238013 0.188201 N\n0.468917 0.230897 0.188218 N\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Sr",
"Sb",
"N"
],
"chemical_system": "N-Sb-Sr",
"density": 5.109626563306252,
"density_atomic": 0.05563396263349373,
"volume": 3019.738160784141,
"volume_molar": 10.824576346777151,
"formula_full": "Sr24 Sb48 N96",
"formula_reduced": "Sr(SbN2)2",
"formula_anonymous": "AB2C4",
"energy": -1049.44424559,
"energy_per_atom": -6.246691938035714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1014.78824559,
"band_gap": 1.1401999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0369577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.535000Z",
"spacegroup": 173
},
{
"id": "mp-707571",
"created_at": "2022-09-04T14:41:56.859587Z",
"structure_string": "Na24 Si8 H88 O72\n1.0\n10.982417 0.000000 0.000000\n0.000000 11.897651 0.000000\n0.000000 0.000000 13.013596\nNa Si H O\n24 8 88 72\ndirect\n0.636749 0.826840 0.130055 Na\n0.863251 0.326840 0.869945 Na\n0.136749 0.173160 0.369945 Na\n0.363251 0.673160 0.630055 Na\n0.363251 0.173160 0.869945 Na\n0.136749 0.673160 0.130055 Na\n0.863251 0.826840 0.630055 Na\n0.636749 0.326840 0.369945 Na\n0.606640 0.682814 0.917371 Na\n0.893360 0.182814 0.082629 Na\n0.106640 0.317186 0.582629 Na\n0.393360 0.817186 0.417371 Na\n0.393360 0.317186 0.082629 Na\n0.106640 0.817186 0.917371 Na\n0.893360 0.682814 0.417371 Na\n0.606640 0.182814 0.582629 Na\n0.379007 0.842570 0.812370 Na\n0.120993 0.342570 0.187630 Na\n0.879007 0.157430 0.687630 Na\n0.620993 0.657430 0.312370 Na\n0.620993 0.157430 0.187630 Na\n0.879007 0.657430 0.812370 Na\n0.120993 0.842570 0.312370 Na\n0.379007 0.342570 0.687630 Na\n0.622329 0.975566 0.870901 Si\n0.877671 0.475566 0.129099 Si\n0.122329 0.024434 0.629099 Si\n0.377671 0.524434 0.370901 Si\n0.377671 0.024434 0.129099 Si\n0.122329 0.524434 0.870901 Si\n0.877671 0.975566 0.370901 Si\n0.622329 0.475566 0.629099 Si\n0.508733 0.922814 0.276827 H\n0.991267 0.422814 0.723173 H\n0.008733 0.077186 0.223173 H\n0.491267 0.577186 0.776827 H\n0.491267 0.077186 0.723173 H\n0.008733 0.577186 0.276827 H\n0.991267 0.922814 0.776827 H\n0.508733 0.422814 0.223173 H\n0.631554 0.907491 0.343655 H\n0.868446 0.407491 0.656345 H\n0.131554 0.092509 0.156345 H\n0.368446 0.592509 0.843655 H\n0.368446 0.092509 0.656345 H\n0.131554 0.592509 0.343655 H\n0.868446 0.907491 0.843655 H\n0.631554 0.407491 0.156345 H\n0.656688 0.811147 0.743352 H\n0.843312 0.311147 0.256648 H\n0.156688 0.188853 0.756648 H\n0.343312 0.688853 0.243352 H\n0.343312 0.188853 0.256648 H\n0.156688 0.688853 0.743352 H\n0.843312 0.811147 0.243352 H\n0.656688 0.311147 0.756648 H\n0.646772 0.689584 0.688458 H\n0.853228 0.189584 0.311542 H\n0.146772 0.310416 0.811542 H\n0.353228 0.810416 0.188458 H\n0.353228 0.310416 0.311542 H\n0.146772 0.810416 0.688458 H\n0.853228 0.689584 0.188458 H\n0.646772 0.189584 0.811542 H\n0.697984 0.829408 0.463384 H\n0.802016 0.329408 0.536616 H\n0.197984 0.170592 0.036616 H\n0.302016 0.670592 0.963384 H\n0.302016 0.170592 0.536616 H\n0.197984 0.670592 0.463384 H\n0.802016 0.829408 0.963384 H\n0.697984 0.329408 0.036616 H\n0.650042 0.716276 0.526457 H\n0.849958 0.216276 0.473543 H\n0.150042 0.283724 0.973543 H\n0.349958 0.783724 0.026457 H\n0.349958 0.283724 0.473543 H\n0.150042 0.783724 0.526457 H\n0.849958 0.716276 0.026457 H\n0.650042 0.216276 0.973543 H\n0.810223 0.983916 0.162972 H\n0.689777 0.483916 0.837028 H\n0.310223 0.016084 0.337028 H\n0.189777 0.516084 0.662972 H\n0.189777 0.016084 0.837028 H\n0.310223 0.516084 0.162972 H\n0.689777 0.983916 0.662972 H\n0.810223 0.483916 0.337028 H\n0.761031 0.993562 0.041798 H\n0.738969 0.493562 0.958202 H\n0.261031 0.006438 0.458202 H\n0.238969 0.506438 0.541798 H\n0.238969 0.006438 0.958202 H\n0.261031 0.506438 0.041798 H\n0.738969 0.993562 0.541798 H\n0.761031 0.493562 0.458202 H\n0.363695 0.928272 0.602844 H\n0.136305 0.428272 0.397156 H\n0.863695 0.071728 0.897156 H\n0.636305 0.571728 0.102844 H\n0.636305 0.071728 0.397156 H\n0.863695 0.571728 0.602844 H\n0.136305 0.928272 0.102844 H\n0.363695 0.428272 0.897156 H\n0.495914 0.896794 0.648025 H\n0.004086 0.396794 0.351975 H\n0.995914 0.103206 0.851975 H\n0.504086 0.603206 0.148025 H\n0.504086 0.103206 0.351975 H\n0.995914 0.603206 0.648025 H\n0.004086 0.896794 0.148025 H\n0.495914 0.396794 0.851975 H\n0.496511 0.893726 0.001342 H\n0.003489 0.393726 0.998658 H\n0.996511 0.106274 0.498658 H\n0.503489 0.606274 0.501342 H\n0.503489 0.106274 0.998658 H\n0.996511 0.606274 0.001342 H\n0.003489 0.893726 0.501342 H\n0.496511 0.393726 0.498658 H\n0.542801 0.875377 0.934006 O\n0.957199 0.375377 0.065994 O\n0.042801 0.124623 0.565994 O\n0.457199 0.624623 0.434006 O\n0.457199 0.124623 0.065994 O\n0.042801 0.624623 0.934006 O\n0.957199 0.875377 0.434006 O\n0.542801 0.375377 0.565994 O\n0.766312 0.965570 0.907946 O\n0.733688 0.465570 0.092054 O\n0.266312 0.034430 0.592054 O\n0.233688 0.534430 0.407946 O\n0.233688 0.034430 0.092054 O\n0.266312 0.534430 0.907946 O\n0.733688 0.965570 0.407946 O\n0.766312 0.465570 0.592054 O\n0.567670 0.100651 0.895781 O\n0.932330 0.600651 0.104219 O\n0.067670 0.899349 0.604219 O\n0.432330 0.399349 0.395781 O\n0.432330 0.899349 0.104219 O\n0.067670 0.399349 0.895781 O\n0.932330 0.100651 0.395781 O\n0.567670 0.600651 0.604219 O\n0.598974 0.941087 0.749527 O\n0.901026 0.441087 0.250473 O\n0.098974 0.058913 0.750473 O\n0.401026 0.558913 0.249527 O\n0.401026 0.058913 0.250473 O\n0.098974 0.558913 0.749527 O\n0.901026 0.941087 0.249527 O\n0.598974 0.441087 0.750473 O\n0.562031 0.864813 0.308086 O\n0.937969 0.364813 0.691914 O\n0.062031 0.135187 0.191914 O\n0.437969 0.635187 0.808086 O\n0.437969 0.135187 0.691914 O\n0.062031 0.635187 0.308086 O\n0.937969 0.864813 0.808086 O\n0.562031 0.364813 0.191914 O\n0.695757 0.734266 0.739245 O\n0.804243 0.234266 0.260755 O\n0.195757 0.265734 0.760755 O\n0.304243 0.765734 0.239245 O\n0.304243 0.265734 0.260755 O\n0.195757 0.765734 0.739245 O\n0.804243 0.734266 0.239245 O\n0.695757 0.234266 0.760755 O\n0.716683 0.752204 0.487126 O\n0.783317 0.252204 0.512874 O\n0.216683 0.247796 0.012874 O\n0.283317 0.747796 0.987126 O\n0.283317 0.247796 0.512874 O\n0.216683 0.747796 0.487126 O\n0.783317 0.752204 0.987126 O\n0.716683 0.252204 0.012874 O\n0.744151 0.013828 0.115016 O\n0.755849 0.513828 0.884984 O\n0.244151 0.986172 0.384984 O\n0.255849 0.486172 0.615016 O\n0.255849 0.986172 0.884984 O\n0.244151 0.486172 0.115016 O\n0.755849 0.013828 0.615016 O\n0.744151 0.513828 0.384984 O\n0.426240 0.865631 0.608341 O\n0.073760 0.365631 0.391659 O\n0.926240 0.134369 0.891659 O\n0.573760 0.634369 0.108341 O\n0.573760 0.134369 0.391659 O\n0.926240 0.634369 0.608341 O\n0.073760 0.865631 0.108341 O\n0.426240 0.365631 0.891659 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Na",
"Si",
"H",
"O"
],
"chemical_system": "H-Na-O-Si",
"density": 1.9697846825947953,
"density_atomic": 0.11291320981522004,
"volume": 1700.4210606908061,
"volume_molar": 5.333424468098197,
"formula_full": "Na24 Si8 H88 O72",
"formula_reduced": "Na3SiH11O9",
"formula_anonymous": "AB3C9D11",
"energy": -1049.8355149,
"energy_per_atom": -5.467893306770833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1000.3715149,
"band_gap": 4.1942,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0119672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.350000Z",
"spacegroup": 61
},
{
"id": "mp-705134",
"created_at": "2022-09-04T14:39:14.260606Z",
"structure_string": "In16 Mo24 O96\n1.0\n9.884996 0.000000 0.000000\n0.000000 16.588896 0.000000\n0.000000 5.361059 15.908791\nIn Mo O\n16 24 96\ndirect\n0.968788 0.063328 0.314661 In\n0.036088 0.316665 0.562060 In\n0.536088 0.183335 0.437940 In\n0.531613 0.686002 0.933130 In\n0.968387 0.186002 0.933130 In\n0.031212 0.936672 0.685339 In\n0.965802 0.565839 0.816203 In\n0.468387 0.313998 0.066870 In\n0.531212 0.563328 0.314661 In\n0.465802 0.934161 0.183797 In\n0.031613 0.813998 0.066870 In\n0.963912 0.683335 0.437940 In\n0.034198 0.434161 0.183797 In\n0.463912 0.816665 0.562060 In\n0.468788 0.436672 0.685339 In\n0.534198 0.065839 0.816203 In\n0.380112 0.876649 0.767240 Mo\n0.886987 0.130471 0.728712 Mo\n0.880112 0.623351 0.232760 Mo\n0.247118 0.515290 0.984001 Mo\n0.613013 0.630471 0.728712 Mo\n0.384639 0.231843 0.624970 Mo\n0.115361 0.731843 0.624970 Mo\n0.386987 0.369529 0.271288 Mo\n0.615361 0.768157 0.375030 Mo\n0.113013 0.869529 0.271288 Mo\n0.750141 0.487283 0.517250 Mo\n0.879472 0.773079 0.876210 Mo\n0.747118 0.984710 0.015999 Mo\n0.252882 0.015290 0.984001 Mo\n0.120528 0.226921 0.123790 Mo\n0.379472 0.726921 0.123790 Mo\n0.749859 0.987283 0.517250 Mo\n0.119888 0.376649 0.767240 Mo\n0.249859 0.512717 0.482750 Mo\n0.752882 0.484710 0.015999 Mo\n0.619888 0.123351 0.232760 Mo\n0.250141 0.012717 0.482750 Mo\n0.884639 0.268157 0.375030 Mo\n0.620528 0.273079 0.876210 Mo\n0.001769 0.942962 0.296665 O\n0.917084 0.683738 0.842575 O\n0.782206 0.590010 0.741298 O\n0.651095 0.952619 0.111663 O\n0.920408 0.182951 0.335371 O\n0.607097 0.221786 0.147356 O\n0.393754 0.268469 0.353659 O\n0.873813 0.906449 0.019910 O\n0.913150 0.870853 0.794187 O\n0.579592 0.682951 0.335371 O\n0.797826 0.271929 0.901272 O\n0.392903 0.778214 0.852644 O\n0.348905 0.047381 0.888337 O\n0.439846 0.357431 0.174075 O\n0.422713 0.134017 0.705175 O\n0.824821 0.086224 0.001473 O\n0.514258 0.758890 0.467134 O\n0.082916 0.316262 0.157425 O\n0.282206 0.909990 0.258702 O\n0.848905 0.452619 0.111663 O\n0.998231 0.057038 0.703335 O\n0.202174 0.728071 0.098728 O\n0.560154 0.642569 0.825925 O\n0.355259 0.499990 0.572507 O\n0.349197 0.551350 0.388882 O\n0.498231 0.442962 0.296665 O\n0.922713 0.365983 0.294825 O\n0.086850 0.129147 0.205813 O\n0.014258 0.741110 0.532866 O\n0.116776 0.586541 0.482727 O\n0.004162 0.452131 0.784876 O\n0.319661 0.910707 0.488088 O\n0.939846 0.142569 0.825925 O\n0.373813 0.593551 0.980090 O\n0.107097 0.278214 0.852644 O\n0.362483 0.007255 0.071227 O\n0.180339 0.410707 0.488088 O\n0.207241 0.231763 0.600584 O\n0.983477 0.767282 0.965472 O\n0.144741 0.999990 0.572507 O\n0.985742 0.258890 0.467134 O\n0.495838 0.952131 0.784876 O\n0.644741 0.500010 0.427493 O\n0.577287 0.865983 0.294825 O\n0.383224 0.086541 0.482727 O\n0.324821 0.413776 0.998527 O\n0.483477 0.732718 0.034528 O\n0.710133 0.583735 0.237047 O\n0.717794 0.090010 0.741298 O\n0.297826 0.228071 0.098728 O\n0.789867 0.083735 0.237047 O\n0.626187 0.406449 0.019910 O\n0.126187 0.093551 0.980090 O\n0.883224 0.413459 0.517273 O\n0.516523 0.267282 0.965472 O\n0.637517 0.992745 0.928773 O\n0.413150 0.629147 0.205813 O\n0.501769 0.557038 0.703335 O\n0.420408 0.317049 0.664629 O\n0.504162 0.047869 0.215124 O\n0.016523 0.232718 0.034528 O\n0.616776 0.913459 0.517273 O\n0.060154 0.857431 0.174075 O\n0.995838 0.547869 0.215124 O\n0.417084 0.816262 0.157425 O\n0.210133 0.916265 0.762953 O\n0.580113 0.138658 0.330918 O\n0.289867 0.416265 0.762953 O\n0.792759 0.768237 0.399416 O\n0.892903 0.721786 0.147356 O\n0.919887 0.638658 0.330918 O\n0.680339 0.089293 0.511912 O\n0.893754 0.231531 0.646341 O\n0.080113 0.361342 0.669082 O\n0.606246 0.731531 0.646341 O\n0.217794 0.409990 0.258702 O\n0.077287 0.634017 0.705175 O\n0.707241 0.268237 0.399416 O\n0.175179 0.913776 0.998527 O\n0.819661 0.589293 0.511912 O\n0.150803 0.051350 0.388882 O\n0.849197 0.948650 0.611118 O\n0.485742 0.241110 0.532866 O\n0.582916 0.183738 0.842575 O\n0.151095 0.547381 0.888337 O\n0.702174 0.771929 0.901272 O\n0.586850 0.370853 0.794187 O\n0.106246 0.768469 0.353659 O\n0.650803 0.448650 0.611118 O\n0.855259 0.000010 0.427493 O\n0.675179 0.586224 0.001473 O\n0.292759 0.731763 0.600584 O\n0.137517 0.507255 0.071227 O\n0.419887 0.861342 0.669082 O\n0.079592 0.817049 0.664629 O\n0.862483 0.492745 0.928773 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
"In",
"Mo",
"O"
],
"chemical_system": "In-Mo-O",
"density": 3.6126757522053725,
"density_atomic": 0.052132403695396616,
"volume": 2608.7421710809977,
"volume_molar": 11.551626882939537,
"formula_full": "In16 Mo24 O96",
"formula_reduced": "In2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -1050.17767607,
"energy_per_atom": -7.721894676985293,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -907.37767607,
"band_gap": 3.4116,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0328994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.545000Z",
"spacegroup": 14
},
{
"id": "mp-1196754",
"created_at": "2022-09-04T14:44:20.887797Z",
"structure_string": "Rb16 Mo20 H16 Se8 O92\n1.0\n24.194657 0.000000 0.000000\n0.000000 10.359551 0.000000\n0.000000 5.940021 10.021182\nRb Mo H Se O\n16 20 16 8 92\ndirect\n0.891502 0.856580 0.048765 Rb\n0.608498 0.856580 0.548765 Rb\n0.108498 0.143420 0.951235 Rb\n0.391502 0.143420 0.451235 Rb\n0.754361 0.591100 0.975790 Rb\n0.745639 0.591100 0.475790 Rb\n0.245639 0.408900 0.024210 Rb\n0.254361 0.408900 0.524210 Rb\n0.577347 0.635583 0.287058 Rb\n0.922653 0.635583 0.787058 Rb\n0.422653 0.364417 0.712942 Rb\n0.077347 0.364417 0.212942 Rb\n0.537143 0.322317 0.178989 Rb\n0.962857 0.322317 0.678989 Rb\n0.462857 0.677683 0.821011 Rb\n0.037143 0.677683 0.321011 Rb\n0.604485 0.794539 0.915328 Mo\n0.895515 0.794539 0.415328 Mo\n0.395515 0.205461 0.084672 Mo\n0.104485 0.205461 0.584672 Mo\n0.708269 0.915161 0.040100 Mo\n0.791731 0.915161 0.540100 Mo\n0.291731 0.084839 0.959900 Mo\n0.208269 0.084839 0.459900 Mo\n0.696082 0.299645 0.899649 Mo\n0.803918 0.299645 0.399649 Mo\n0.303918 0.700355 0.100351 Mo\n0.196082 0.700355 0.600351 Mo\n0.587000 0.426505 0.675951 Mo\n0.913000 0.426505 0.175951 Mo\n0.413000 0.573495 0.324049 Mo\n0.087000 0.573495 0.824049 Mo\n0.539887 0.139766 0.633577 Mo\n0.960113 0.139766 0.133577 Mo\n0.460113 0.860234 0.366423 Mo\n0.039887 0.860234 0.866423 Mo\n0.848629 0.167068 0.765987 H\n0.651371 0.167068 0.265987 H\n0.151371 0.832932 0.234013 H\n0.348629 0.832932 0.734013 H\n0.854134 0.047031 0.725712 H\n0.645866 0.047031 0.225712 H\n0.145866 0.952969 0.274288 H\n0.354134 0.952969 0.774288 H\n0.628988 0.286071 0.404469 H\n0.871012 0.286071 0.904469 H\n0.371012 0.713929 0.595531 H\n0.128988 0.713929 0.095531 H\n0.672824 0.386323 0.298100 H\n0.827176 0.386323 0.798100 H\n0.327176 0.613677 0.701900 H\n0.172824 0.613677 0.201900 H\n0.687430 0.139065 0.686210 Se\n0.812570 0.139065 0.186210 Se\n0.312570 0.860935 0.313790 Se\n0.187430 0.860935 0.813790 Se\n0.567215 0.088064 0.982696 Se\n0.932785 0.088064 0.482696 Se\n0.432785 0.911936 0.017304 Se\n0.067215 0.911936 0.517304 Se\n0.634750 0.141156 0.588367 O\n0.865250 0.141156 0.088367 O\n0.365250 0.858844 0.411633 O\n0.134750 0.858844 0.911633 O\n0.672041 0.291353 0.705024 O\n0.827959 0.291353 0.205024 O\n0.327959 0.708647 0.294976 O\n0.172041 0.708647 0.794976 O\n0.872757 0.086847 0.775726 O\n0.627243 0.086847 0.275726 O\n0.127243 0.913153 0.224274 O\n0.372757 0.913153 0.724274 O\n0.667606 0.986420 0.842828 O\n0.832394 0.986420 0.342828 O\n0.332394 0.013580 0.157172 O\n0.167606 0.013580 0.657172 O\n0.556196 0.912142 0.012854 O\n0.943804 0.912142 0.512854 O\n0.443804 0.087858 0.987146 O\n0.056196 0.087858 0.487146 O\n0.638016 0.087566 0.012645 O\n0.861984 0.087566 0.512645 O\n0.361984 0.912434 0.987355 O\n0.138016 0.912434 0.487355 O\n0.563523 0.189542 0.806110 O\n0.936477 0.189542 0.306110 O\n0.436477 0.810458 0.193890 O\n0.063523 0.810458 0.693890 O\n0.699598 0.306632 0.046113 O\n0.800402 0.306632 0.546113 O\n0.300402 0.693368 0.953887 O\n0.199598 0.693368 0.453887 O\n0.737739 0.121141 0.944653 O\n0.762261 0.121141 0.444653 O\n0.262261 0.878859 0.055347 O\n0.237739 0.878859 0.555347 O\n0.559722 0.931451 0.761619 O\n0.940278 0.931451 0.261619 O\n0.440278 0.068549 0.238381 O\n0.059722 0.068549 0.738381 O\n0.557003 0.350895 0.564535 O\n0.942997 0.350895 0.064535 O\n0.442997 0.649105 0.435465 O\n0.057003 0.649105 0.935465 O\n0.623108 0.578189 0.545559 O\n0.876892 0.578189 0.045559 O\n0.376892 0.421811 0.454441 O\n0.123108 0.421811 0.954441 O\n0.654033 0.762049 0.060949 O\n0.845967 0.762049 0.560949 O\n0.345967 0.237951 0.939051 O\n0.154033 0.237951 0.439051 O\n0.534442 0.141202 0.483503 O\n0.965558 0.141202 0.983503 O\n0.465558 0.858798 0.516497 O\n0.034442 0.858798 0.016497 O\n0.556602 0.649621 0.007170 O\n0.943398 0.649621 0.507170 O\n0.443398 0.350379 0.992830 O\n0.056602 0.350379 0.492830 O\n0.528635 0.510522 0.698705 O\n0.971365 0.510522 0.198705 O\n0.471365 0.489478 0.301295 O\n0.028635 0.489478 0.801295 O\n0.625386 0.398989 0.833575 O\n0.874614 0.398989 0.333575 O\n0.374614 0.601011 0.166425 O\n0.125386 0.601011 0.666425 O\n0.644052 0.719471 0.838343 O\n0.855948 0.719471 0.338343 O\n0.355948 0.280529 0.161657 O\n0.144052 0.280529 0.661657 O\n0.470474 0.134334 0.677013 O\n0.029526 0.134334 0.177013 O\n0.529526 0.865666 0.322987 O\n0.970474 0.865666 0.822987 O\n0.745944 0.433898 0.799170 O\n0.754056 0.433898 0.299170 O\n0.254056 0.566102 0.200830 O\n0.245944 0.566102 0.700830 O\n0.768648 0.835549 0.021761 O\n0.731352 0.835549 0.521761 O\n0.231352 0.164451 0.978239 O\n0.268648 0.164451 0.478239 O\n0.708867 0.868342 0.206970 O\n0.791133 0.868342 0.706970 O\n0.291133 0.131658 0.793030 O\n0.208867 0.131658 0.293030 O\n0.633433 0.360010 0.308611 O\n0.866567 0.360010 0.808611 O\n0.366567 0.639990 0.691389 O\n0.133433 0.639990 0.191389 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Mo",
"H",
"Se",
"O"
],
"chemical_system": "H-Mo-O-Rb-Se",
"density": 3.573952122092021,
"density_atomic": 0.060515166965994835,
"volume": 2511.7670101680965,
"volume_molar": 9.951456902339888,
"formula_full": "Rb16 Mo20 H16 Se8 O92",
"formula_reduced": "Rb4Mo5H4Se2O23",
"formula_anonymous": "A2B4C4D5E23",
"energy": -1050.48622888,
"energy_per_atom": -6.911093611052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -923.24222888,
"band_gap": 2.9553,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0131189,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.628000Z",
"spacegroup": 14
},
{
"id": "mp-1076509",
"created_at": "2022-09-04T14:39:16.256393Z",
"structure_string": "K16 Na16 V4 Mo28 O80\n1.0\n0.010072 0.000106 11.470464\n11.783200 -0.002386 0.010070\n-5.900336 15.286865 -5.740224\nK Na V Mo O\n16 16 4 28 80\ndirect\n0.303840 0.066018 0.107879 K\n0.303132 0.562307 0.107080 K\n0.803397 0.063682 0.108891 K\n0.803058 0.562595 0.107776 K\n0.200922 0.935665 0.395754 K\n0.190491 0.923128 0.878654 K\n0.698580 0.437407 0.397212 K\n0.688139 0.427786 0.879069 K\n0.698530 0.933615 0.395349 K\n0.056907 0.294737 0.108932 K\n0.051606 0.791291 0.106144 K\n0.553649 0.292319 0.106208 K\n0.552806 0.793332 0.104243 K\n0.450093 0.710663 0.397966 K\n0.437382 0.702186 0.876477 K\n0.941917 0.702095 0.878983 K\n0.297880 0.071372 0.607407 Na\n0.308077 0.568409 0.608163 Na\n0.803589 0.068925 0.606022 Na\n0.810231 0.569013 0.605169 Na\n0.201310 0.438770 0.406447 Na\n0.199443 0.431443 0.889197 Na\n0.697829 0.930994 0.893852 Na\n0.058499 0.289004 0.608224 Na\n0.057886 0.784554 0.606804 Na\n0.554376 0.289681 0.605011 Na\n0.551635 0.784158 0.605057 Na\n0.450384 0.217058 0.406388 Na\n0.442120 0.210620 0.891387 Na\n0.950110 0.218257 0.405457 Na\n0.946340 0.212692 0.893354 Na\n0.950781 0.716987 0.405066 Na\n0.105533 0.579628 0.743336 V\n0.599126 0.584782 0.743146 V\n0.349880 0.406851 0.744380 V\n0.347130 0.914770 0.744060 V\n0.003416 0.998106 0.994061 Mo\n0.012611 0.002802 0.505360 Mo\n0.002642 0.494489 0.992968 Mo\n0.014452 0.501796 0.505619 Mo\n0.500359 0.996856 0.990847 Mo\n0.513406 0.006602 0.508662 Mo\n0.500915 0.495727 0.991718 Mo\n0.513481 0.502665 0.509477 Mo\n0.253106 0.247768 0.992927 Mo\n0.261666 0.254242 0.506325 Mo\n0.251222 0.745055 0.992975 Mo\n0.262391 0.753484 0.508473 Mo\n0.752755 0.244323 0.991073 Mo\n0.765171 0.251574 0.506216 Mo\n0.751032 0.746193 0.991678 Mo\n0.765768 0.753649 0.508688 Mo\n0.098497 0.106557 0.258069 Mo\n0.094635 0.090600 0.746346 Mo\n0.097077 0.593843 0.257675 Mo\n0.598041 0.099890 0.254689 Mo\n0.588693 0.083511 0.744966 Mo\n0.599240 0.592242 0.251028 Mo\n0.346484 0.403869 0.258632 Mo\n0.348505 0.914299 0.252172 Mo\n0.854902 0.406614 0.254650 Mo\n0.852521 0.408007 0.743269 Mo\n0.851197 0.910355 0.253986 Mo\n0.837716 0.912176 0.745845 Mo\n0.126171 0.124581 0.489040 O\n0.120377 0.119329 0.981371 O\n0.128107 0.619052 0.489291 O\n0.121911 0.612710 0.981559 O\n0.628683 0.125714 0.493020 O\n0.619033 0.111850 0.974749 O\n0.632519 0.625701 0.499690 O\n0.620996 0.617976 0.983556 O\n0.131615 0.375640 0.002096 O\n0.146528 0.387160 0.521073 O\n0.132222 0.876055 0.005618 O\n0.142960 0.883126 0.520567 O\n0.628846 0.371658 0.000291 O\n0.647572 0.386799 0.526343 O\n0.630095 0.876590 0.999044 O\n0.648462 0.889705 0.527923 O\n0.381526 0.124870 0.493782 O\n0.372366 0.117738 0.980710 O\n0.378355 0.618810 0.496695 O\n0.368239 0.612731 0.980510 O\n0.881225 0.119515 0.489843 O\n0.871112 0.114377 0.979106 O\n0.883050 0.622285 0.492784 O\n0.870736 0.614861 0.982213 O\n0.381526 0.376866 0.001472 O\n0.396112 0.386088 0.523080 O\n0.379988 0.876961 0.002683 O\n0.398264 0.892842 0.529306 O\n0.883803 0.375903 0.004505 O\n0.897162 0.384833 0.521844 O\n0.877924 0.877923 0.000857 O\n0.897283 0.886943 0.524597 O\n0.073868 0.089375 0.138050 O\n0.090604 0.111398 0.640458 O\n0.076862 0.586443 0.141418 O\n0.092642 0.603335 0.644975 O\n0.573580 0.087223 0.135564 O\n0.590024 0.116299 0.645316 O\n0.575274 0.588985 0.135006 O\n0.581809 0.611430 0.646026 O\n0.448667 0.392626 0.367537 O\n0.430244 0.401803 0.850838 O\n0.444825 0.908269 0.365324 O\n0.427829 0.909415 0.849805 O\n0.953922 0.391933 0.364417 O\n0.939720 0.393211 0.853966 O\n0.944183 0.891879 0.363595 O\n0.941543 0.905296 0.855658 O\n0.325365 0.302174 0.138851 O\n0.327339 0.285900 0.644064 O\n0.329557 0.799022 0.138602 O\n0.335733 0.790816 0.646172 O\n0.831760 0.297947 0.138016 O\n0.844074 0.274096 0.641250 O\n0.830307 0.801331 0.137662 O\n0.844347 0.783073 0.645835 O\n0.206374 0.224631 0.365785 O\n0.194472 0.212513 0.854547 O\n0.203312 0.709344 0.368162 O\n0.178482 0.689044 0.851297 O\n0.709522 0.209354 0.364847 O\n0.697804 0.199597 0.853205 O\n0.701057 0.703916 0.365694 O\n0.676859 0.696886 0.850190 O\n0.441585 0.071912 0.268092 O\n0.417963 0.060714 0.745808 O\n0.440591 0.545773 0.253776 O\n0.437787 0.534633 0.735733 O\n0.942920 0.068955 0.270264 O\n0.925519 0.061581 0.747559 O\n0.937637 0.567055 0.267933 O\n0.940113 0.543198 0.732184 O\n0.188887 0.449256 0.269417 O\n0.188481 0.442507 0.744445 O\n0.186056 0.956460 0.251593 O\n0.182003 0.941057 0.733916 O\n0.692077 0.448297 0.253217 O\n0.681174 0.445594 0.733706 O\n0.687685 0.951953 0.251342 O\n0.666283 0.931210 0.746730 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O-V",
"density": 4.150103233700019,
"density_atomic": 0.06969996529184584,
"volume": 2065.9981593541265,
"volume_molar": 8.640091476063514,
"formula_full": "K16 Na16 V4 Mo28 O80",
"formula_reduced": "K4Na4VMo7O20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1050.69378359,
"energy_per_atom": -7.2964846082638894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -899.27778359,
"band_gap": 0.6044999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 59.9644312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.698000Z",
"spacegroup": 1
},
{
"id": "mp-1205274",
"created_at": "2022-09-04T14:44:12.133767Z",
"structure_string": "V28 Sb16 N8 O88\n1.0\n13.111238 0.000000 0.000000\n0.000000 12.094193 0.000000\n-10.320376 0.000000 17.127806\nV Sb N O\n28 16 8 88\ndirect\n0.839615 0.065291 0.661852 V\n0.839615 0.434709 0.161852 V\n0.160385 0.934709 0.338148 V\n0.160385 0.565291 0.838148 V\n0.743917 0.231466 0.538149 V\n0.743917 0.268534 0.038149 V\n0.256083 0.768534 0.461851 V\n0.256083 0.731466 0.961851 V\n0.820178 0.923603 0.532967 V\n0.820178 0.576397 0.032967 V\n0.179822 0.076397 0.467033 V\n0.179822 0.423603 0.967033 V\n0.737697 0.864970 0.687685 V\n0.737697 0.635030 0.187685 V\n0.262303 0.135030 0.312315 V\n0.262303 0.364970 0.812315 V\n0.666853 0.164262 0.699882 V\n0.666853 0.335738 0.199882 V\n0.333147 0.835738 0.300118 V\n0.333147 0.664262 0.800118 V\n0.501510 0.731123 0.612744 V\n0.501510 0.768877 0.112744 V\n0.498490 0.268877 0.387256 V\n0.498490 0.231123 0.887256 V\n0.391539 0.173825 0.619353 V\n0.391539 0.326175 0.119353 V\n0.608461 0.826175 0.380647 V\n0.608461 0.673825 0.880647 V\n0.736610 0.106846 0.378359 Sb\n0.736610 0.393154 0.878359 Sb\n0.263390 0.893154 0.621641 Sb\n0.263390 0.606846 0.121641 Sb\n0.742431 0.665408 0.566588 Sb\n0.742431 0.834592 0.066588 Sb\n0.257569 0.334592 0.433412 Sb\n0.257569 0.165408 0.933412 Sb\n0.572393 0.952107 0.766153 Sb\n0.572393 0.547893 0.266153 Sb\n0.427607 0.047893 0.233847 Sb\n0.427607 0.452107 0.733847 Sb\n0.566846 0.385982 0.579513 Sb\n0.566846 0.114018 0.079513 Sb\n0.433154 0.614018 0.420487 Sb\n0.433154 0.885982 0.920487 Sb\n0.215473 0.049596 0.735124 N\n0.215473 0.450404 0.235124 N\n0.784527 0.950404 0.264876 N\n0.784527 0.549596 0.764876 N\n0.071045 0.849942 0.747214 N\n0.071045 0.650058 0.247214 N\n0.928955 0.150058 0.252786 N\n0.928955 0.349942 0.752786 N\n0.655318 0.195661 0.424040 O\n0.655318 0.304339 0.924040 O\n0.344682 0.804339 0.575960 O\n0.344682 0.695661 0.075960 O\n0.710815 0.961429 0.421970 O\n0.710815 0.538571 0.921970 O\n0.289185 0.038571 0.578030 O\n0.289185 0.461429 0.078030 O\n0.713915 0.790145 0.494252 O\n0.713915 0.709855 0.994252 O\n0.286085 0.209855 0.505748 O\n0.286085 0.290145 0.005748 O\n0.601766 0.574126 0.496776 O\n0.601766 0.925874 0.996776 O\n0.398234 0.425874 0.503224 O\n0.398234 0.074126 0.003224 O\n0.658377 0.746479 0.613370 O\n0.658377 0.753521 0.113370 O\n0.341623 0.253521 0.386630 O\n0.341623 0.246479 0.886630 O\n0.589848 0.859373 0.684824 O\n0.589848 0.640627 0.184824 O\n0.410152 0.140627 0.315176 O\n0.410152 0.359373 0.815176 O\n0.407337 0.910666 0.725210 O\n0.407337 0.589334 0.225210 O\n0.592663 0.089334 0.274790 O\n0.592663 0.410666 0.774790 O\n0.531649 0.082696 0.691886 O\n0.531649 0.417304 0.191886 O\n0.468351 0.917304 0.308114 O\n0.468351 0.582696 0.808114 O\n0.528428 0.251662 0.621277 O\n0.528428 0.248338 0.121277 O\n0.471572 0.748338 0.378723 O\n0.471572 0.751662 0.878723 O\n0.584193 0.297260 0.501184 O\n0.584193 0.202740 0.001184 O\n0.415807 0.702740 0.498816 O\n0.415807 0.797260 0.998816 O\n0.822781 0.082023 0.563882 O\n0.822781 0.417977 0.063882 O\n0.177219 0.917977 0.436118 O\n0.177219 0.582023 0.936118 O\n0.814313 0.908771 0.632842 O\n0.814313 0.591229 0.132842 O\n0.185687 0.091229 0.367158 O\n0.185687 0.408771 0.867158 O\n0.747537 0.018514 0.709197 O\n0.747537 0.481486 0.209197 O\n0.252463 0.981486 0.290803 O\n0.252463 0.518514 0.790803 O\n0.747237 0.192763 0.638659 O\n0.747237 0.307237 0.138659 O\n0.252763 0.807237 0.361341 O\n0.252763 0.692763 0.861341 O\n0.975132 0.089393 0.730370 O\n0.975132 0.410607 0.230370 O\n0.024868 0.910607 0.269630 O\n0.024868 0.589393 0.769630 O\n0.838220 0.330099 0.555508 O\n0.838220 0.169901 0.055508 O\n0.161780 0.669901 0.444492 O\n0.161780 0.830099 0.944492 O\n0.950739 0.889835 0.548305 O\n0.950739 0.610165 0.048305 O\n0.049261 0.110165 0.451695 O\n0.049261 0.389835 0.951695 O\n0.837451 0.807445 0.767027 O\n0.837451 0.692555 0.267027 O\n0.162549 0.192555 0.232973 O\n0.162549 0.307445 0.732973 O\n0.505686 0.615567 0.657059 O\n0.505686 0.884433 0.157059 O\n0.494314 0.384433 0.342941 O\n0.494314 0.115567 0.842941 O\n0.737483 0.227842 0.784578 O\n0.737483 0.272158 0.284578 O\n0.262517 0.772158 0.215422 O\n0.262517 0.727842 0.715422 O\n0.351782 0.255702 0.667873 O\n0.351782 0.244298 0.167873 O\n0.648218 0.744298 0.332127 O\n0.648218 0.755702 0.832127 O\n0.932620 0.701397 0.917876 O\n0.932620 0.798603 0.417876 O\n0.067380 0.298603 0.082124 O\n0.067380 0.201397 0.582124 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"V",
"Sb",
"N",
"O"
],
"chemical_system": "N-O-Sb-V",
"density": 2.9925204186730405,
"density_atomic": 0.05154727417453521,
"volume": 2715.9535056300065,
"volume_molar": 11.682753077513823,
"formula_full": "V28 Sb16 N8 O88",
"formula_reduced": "V7Sb4(NO11)2",
"formula_anonymous": "A2B4C7D22",
"energy": -1050.73729463,
"energy_per_atom": -7.5052663902142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -942.68129463,
"band_gap": 0.7904,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 53.0922549,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.890000Z",
"spacegroup": 14
}
]
}