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=volume&page=10184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10182",
"results": [
{
"id": "mp-1326036",
"created_at": "2022-09-04T14:48:05.565694Z",
"structure_string": "Ca8 W16 O32\n1.0\n3.277011 5.655357 0.000000\n-3.277011 5.655357 0.000000\n0.000000 4.507082 21.670017\nCa W O\n8 16 32\ndirect\n0.651673 0.651673 0.028926 Ca\n0.122252 0.122252 0.125214 Ca\n0.898554 0.898554 0.281239 Ca\n0.370066 0.370066 0.374858 Ca\n0.624052 0.624052 0.626093 Ca\n0.498221 0.498221 0.498815 Ca\n0.884094 0.884094 0.873466 Ca\n0.752318 0.752318 0.751271 Ca\n0.627532 0.119485 0.124820 W\n0.246690 0.246690 0.251662 W\n0.119485 0.627532 0.124820 W\n0.160771 0.160771 0.528800 W\n0.870835 0.366515 0.374925 W\n0.587992 0.587992 0.220821 W\n0.422188 0.422188 0.777173 W\n0.366515 0.870835 0.374925 W\n0.123797 0.624340 0.625062 W\n0.831552 0.831552 0.470635 W\n0.624340 0.123797 0.625062 W\n0.885488 0.385601 0.874263 W\n0.385601 0.885488 0.874263 W\n0.085677 0.085677 0.723195 W\n0.002494 0.002494 0.001363 W\n0.361398 0.361398 0.969402 W\n0.272620 0.818234 0.062989 O\n0.924433 0.924433 0.177546 O\n0.818234 0.272620 0.062989 O\n0.828513 0.828513 0.067112 O\n0.427594 0.427594 0.182691 O\n0.515392 0.067094 0.314277 O\n0.426447 0.963037 0.189744 O\n0.165490 0.165490 0.436908 O\n0.067094 0.515392 0.314277 O\n0.321249 0.321249 0.066187 O\n0.076368 0.076368 0.317839 O\n0.963037 0.426447 0.189744 O\n0.812738 0.295945 0.565578 O\n0.680331 0.680331 0.425044 O\n0.684861 0.194345 0.435725 O\n0.421227 0.421227 0.678154 O\n0.295945 0.812738 0.565578 O\n0.574322 0.574322 0.316157 O\n0.306916 0.306916 0.571660 O\n0.194345 0.684861 0.435725 O\n0.940967 0.940967 0.677623 O\n0.058959 0.565725 0.814492 O\n0.952062 0.437918 0.684554 O\n0.688493 0.688493 0.925861 O\n0.565725 0.058959 0.814492 O\n0.826604 0.826604 0.570695 O\n0.570709 0.570709 0.825515 O\n0.437918 0.952062 0.684554 O\n0.176187 0.176187 0.934025 O\n0.196897 0.719260 0.938012 O\n0.085426 0.085426 0.815163 O\n0.719260 0.196897 0.938012 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-W",
"density": 7.802413746695024,
"density_atomic": 0.06972055807417218,
"volume": 803.2064221348376,
"volume_molar": 8.637539523985664,
"formula_full": "Ca8 W16 O32",
"formula_reduced": "Ca(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -486.00858233,
"energy_per_atom": -8.678724684464287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.01658233,
"band_gap": 0.0368000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0003657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.443000Z",
"spacegroup": 8
},
{
"id": "mp-23948",
"created_at": "2022-09-04T14:46:17.049594Z",
"structure_string": "Rb12 Mg4 H20\n1.0\n8.071563 0.000000 0.000000\n0.000000 8.071563 0.000000\n0.000000 0.000000 12.328943\nRb Mg H\n12 4 20\ndirect\n0.000000 0.500000 0.488226 Rb\n0.500000 0.000000 0.011774 Rb\n0.500000 0.000000 0.511774 Rb\n0.000000 0.500000 0.988226 Rb\n0.687099 0.687099 0.750000 Rb\n0.812901 0.187099 0.750000 Rb\n0.187099 0.812901 0.750000 Rb\n0.312901 0.312901 0.750000 Rb\n0.812901 0.812901 0.250000 Rb\n0.687099 0.312901 0.250000 Rb\n0.312901 0.687099 0.250000 Rb\n0.187099 0.187099 0.250000 Rb\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.729068 H\n0.500000 0.000000 0.770932 H\n0.500000 0.000000 0.270932 H\n0.000000 0.500000 0.229068 H\n0.400767 0.653114 0.591879 H\n0.599233 0.346886 0.591879 H\n0.653114 0.400767 0.908121 H\n0.153114 0.099233 0.591879 H\n0.846886 0.900767 0.591879 H\n0.099233 0.153114 0.908121 H\n0.900767 0.846886 0.908121 H\n0.346886 0.599233 0.908121 H\n0.099233 0.846886 0.408121 H\n0.900767 0.153114 0.408121 H\n0.846886 0.099233 0.091879 H\n0.346886 0.400767 0.408121 H\n0.153114 0.900767 0.091879 H\n0.599233 0.653114 0.091879 H\n0.400767 0.346886 0.091879 H\n0.653114 0.599233 0.408121 H\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"H"
],
"chemical_system": "H-Mg-Rb",
"density": 2.3629324893122026,
"density_atomic": 0.044818918676063114,
"volume": 803.2322301257767,
"volume_molar": 13.436604313294833,
"formula_full": "Rb12 Mg4 H20",
"formula_reduced": "Rb3MgH5",
"formula_anonymous": "AB3C5",
"energy": -96.40526587,
"energy_per_atom": -2.6779240519444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.82526587,
"band_gap": 3.0927,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017081,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.324000Z",
"spacegroup": 130
},
{
"id": "mp-1219293",
"created_at": "2022-09-04T14:41:05.795494Z",
"structure_string": "Si6 N2 Cl18\n1.0\n6.838924 0.000000 0.000000\n-3.351562 8.221711 0.000000\n-2.480735 -1.859059 14.285891\nSi N Cl\n6 2 18\ndirect\n0.954472 0.115763 0.828922 Si\n0.170923 0.937425 0.248746 Si\n0.795278 0.627983 0.146861 Si\n0.222440 0.459578 0.790093 Si\n0.860763 0.220725 0.636606 Si\n0.996222 0.639397 0.351326 Si\n0.009855 0.266279 0.752574 N\n0.989992 0.734239 0.248602 N\n0.512689 0.442113 0.828526 Cl\n0.488487 0.563983 0.167453 Cl\n0.160251 0.202393 0.956311 Cl\n0.821771 0.774668 0.042718 Cl\n0.708487 0.375645 0.606737 Cl\n0.279400 0.611921 0.393169 Cl\n0.621451 0.990962 0.616363 Cl\n0.381079 0.021600 0.375120 Cl\n0.652676 0.048923 0.856717 Cl\n0.358616 0.956442 0.151668 Cl\n0.253842 0.601399 0.683411 Cl\n0.761718 0.407707 0.329468 Cl\n0.999212 0.914410 0.778930 Cl\n0.014644 0.092540 0.231334 Cl\n0.163308 0.584650 0.896038 Cl\n0.839362 0.426023 0.097537 Cl\n0.049829 0.219633 0.542787 Cl\n0.935633 0.764098 0.457181 Cl\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Si",
"N",
"Cl"
],
"chemical_system": "Cl-N-Si",
"density": 1.7254882108524,
"density_atomic": 0.03236801236924712,
"volume": 803.2621745011018,
"volume_molar": 18.605222623189682,
"formula_full": "Si6 N2 Cl18",
"formula_reduced": "Si3NCl9",
"formula_anonymous": "AB3C9",
"energy": -125.59324925,
"energy_per_atom": -4.8305095865384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.81924925,
"band_gap": 5.246,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.067000Z",
"spacegroup": 1
},
{
"id": "mp-1195955",
"created_at": "2022-09-04T14:42:49.671541Z",
"structure_string": "Cu4 H28 C12 N4 O24\n1.0\n7.185071 0.000000 0.000000\n0.000000 8.193015 0.000000\n0.000000 0.000000 13.645324\nCu H C N O\n4 28 12 4 24\ndirect\n0.999590 0.015534 0.085880 Cu\n0.000410 0.515534 0.414120 Cu\n0.499590 0.484466 0.914120 Cu\n0.500410 0.984466 0.585880 Cu\n0.057588 0.922068 0.831259 H\n0.942412 0.422068 0.668741 H\n0.557588 0.577932 0.168741 H\n0.442412 0.077932 0.331259 H\n0.945524 0.094864 0.811935 H\n0.054476 0.594864 0.688065 H\n0.445524 0.405136 0.188065 H\n0.554476 0.905136 0.311935 H\n0.109858 0.037381 0.729663 H\n0.890142 0.537381 0.770337 H\n0.609858 0.462619 0.270337 H\n0.390142 0.962619 0.229663 H\n0.898228 0.935964 0.738020 H\n0.101772 0.435964 0.761980 H\n0.398228 0.564036 0.261980 H\n0.601772 0.064036 0.238020 H\n0.268827 0.704021 0.037569 H\n0.731173 0.204021 0.462431 H\n0.768827 0.795979 0.962431 H\n0.231173 0.295979 0.537569 H\n0.718938 0.280927 0.052369 H\n0.281062 0.780927 0.447631 H\n0.218938 0.219073 0.947631 H\n0.781062 0.719073 0.552369 H\n0.935715 0.762686 0.240862 H\n0.064285 0.262686 0.259138 H\n0.435715 0.737314 0.759138 H\n0.564285 0.237314 0.740862 H\n0.224315 0.728071 0.961136 C\n0.775685 0.228071 0.538864 C\n0.724315 0.771929 0.038864 C\n0.275685 0.271929 0.461136 C\n0.769589 0.247093 0.978732 C\n0.230411 0.747093 0.521268 C\n0.269589 0.252907 0.021268 C\n0.730411 0.752907 0.478732 C\n0.089013 0.776014 0.239903 C\n0.910987 0.276014 0.260097 C\n0.589013 0.723986 0.760097 C\n0.410987 0.223986 0.739903 C\n0.002954 0.997353 0.775448 N\n0.997046 0.497353 0.724552 N\n0.502954 0.502647 0.224552 N\n0.497046 0.002647 0.275448 N\n0.117933 0.847440 0.945341 O\n0.882067 0.347440 0.554659 O\n0.617933 0.652560 0.054659 O\n0.382067 0.152560 0.445341 O\n0.284996 0.632170 0.893902 O\n0.715004 0.132170 0.606098 O\n0.784996 0.867830 0.106098 O\n0.215004 0.367830 0.393902 O\n0.890103 0.133381 0.971231 O\n0.109897 0.633381 0.528769 O\n0.390103 0.366619 0.028769 O\n0.609897 0.866619 0.471231 O\n0.706869 0.321843 0.903992 O\n0.293131 0.821843 0.596008 O\n0.206869 0.178157 0.096008 O\n0.793131 0.678157 0.403992 O\n0.156451 0.886530 0.182355 O\n0.843549 0.386530 0.317645 O\n0.656451 0.613470 0.817645 O\n0.343549 0.113470 0.682355 O\n0.186734 0.685718 0.293726 O\n0.813266 0.185718 0.206274 O\n0.686734 0.814282 0.706274 O\n0.313266 0.314282 0.793726 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O",
"density": 1.7913589359669135,
"density_atomic": 0.08963421724625113,
"volume": 803.2646707026532,
"volume_molar": 6.718573492370036,
"formula_full": "Cu4 H28 C12 N4 O24",
"formula_reduced": "CuH7C3NO6",
"formula_anonymous": "ABC3D6E7",
"energy": -446.76582395,
"energy_per_atom": -6.205080888194445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.83382395,
"band_gap": 0.6506000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1567193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.981000Z",
"spacegroup": 19
},
{
"id": "mp-1197362",
"created_at": "2022-09-04T14:48:19.941307Z",
"structure_string": "Y4 C12 O32\n1.0\n7.287042 0.000000 0.000000\n0.000000 8.512693 0.000000\n0.000000 0.000000 12.949147\nY C O\n4 12 32\ndirect\n0.260426 0.032424 0.702723 Y\n0.760426 0.467576 0.297277 Y\n0.739574 0.532424 0.797277 Y\n0.239574 0.967576 0.202723 Y\n0.973867 0.860009 0.762047 C\n0.473867 0.639991 0.237953 C\n0.026133 0.360009 0.737953 C\n0.526133 0.139991 0.262047 C\n0.406331 0.786892 0.955387 C\n0.906331 0.713108 0.044613 C\n0.593669 0.286892 0.544613 C\n0.093669 0.213108 0.455387 C\n0.040187 0.768056 0.396399 C\n0.540187 0.731944 0.603601 C\n0.959813 0.268056 0.103601 C\n0.459813 0.231944 0.896399 C\n0.964919 0.957922 0.685489 O\n0.464919 0.542078 0.314511 O\n0.035081 0.457922 0.814511 O\n0.535081 0.042078 0.185489 O\n0.836115 0.773888 0.786575 O\n0.336115 0.726112 0.213425 O\n0.163885 0.273888 0.713425 O\n0.663885 0.226112 0.286575 O\n0.479884 0.700345 0.898248 O\n0.979884 0.799655 0.101752 O\n0.520116 0.200345 0.601752 O\n0.020116 0.299655 0.398248 O\n0.334706 0.872940 0.013153 O\n0.834706 0.627060 0.986847 O\n0.665294 0.372940 0.486847 O\n0.165294 0.127060 0.513153 O\n0.107610 0.765706 0.486692 O\n0.607610 0.734294 0.513308 O\n0.892390 0.265706 0.013308 O\n0.392390 0.234294 0.986692 O\n0.449152 0.850121 0.637106 O\n0.949152 0.649879 0.362894 O\n0.550848 0.350121 0.862894 O\n0.050848 0.149879 0.137106 O\n0.128746 0.854339 0.812933 O\n0.628746 0.645661 0.187067 O\n0.871254 0.354339 0.687067 O\n0.371254 0.145661 0.312933 O\n0.564653 0.607354 0.659249 O\n0.064653 0.892646 0.340751 O\n0.435347 0.107354 0.840751 O\n0.935347 0.392646 0.159249 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Y",
"C",
"O"
],
"chemical_system": "C-O-Y",
"density": 2.091488285503453,
"density_atomic": 0.05975604316419024,
"volume": 803.2660373464079,
"volume_molar": 10.077877384640596,
"formula_full": "Y4 C12 O32",
"formula_reduced": "YC3O8",
"formula_anonymous": "AB3C8",
"energy": -395.91640333,
"energy_per_atom": -8.248258402708332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.93240333,
"band_gap": 0.2701,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9974799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:27.307000Z",
"spacegroup": 19
},
{
"id": "mp-1199673",
"created_at": "2022-09-04T14:44:24.671130Z",
"structure_string": "Co10 P8 H24 O32 F4\n1.0\n0.000000 0.000000 8.642187\n9.978015 0.000000 0.000000\n0.000000 9.315263 -4.321094\nCo P H O F\n10 8 24 32 4\ndirect\n0.052473 0.419923 0.360830 Co\n0.691643 0.580077 0.639170 Co\n0.552473 0.080077 0.360830 Co\n0.191643 0.919923 0.639170 Co\n0.067590 0.574567 0.647818 Co\n0.419772 0.425433 0.352182 Co\n0.567590 0.925433 0.647818 Co\n0.919772 0.074567 0.352182 Co\n0.047867 0.500000 0.000000 Co\n0.547867 0.000000 0.000000 Co\n0.824698 0.314491 0.540704 P\n0.283994 0.685509 0.459296 P\n0.324698 0.185509 0.540704 P\n0.783994 0.814491 0.459296 P\n0.793827 0.270786 0.072191 P\n0.721636 0.729214 0.927809 P\n0.293827 0.229214 0.072191 P\n0.221636 0.770786 0.927809 P\n0.855096 0.586364 0.156413 H\n0.698684 0.413636 0.843587 H\n0.355096 0.913636 0.156413 H\n0.198684 0.086364 0.843587 H\n0.766561 0.576274 0.269784 H\n0.496777 0.423726 0.730216 H\n0.266561 0.923726 0.269784 H\n0.996777 0.076274 0.730216 H\n0.028909 0.028853 0.161994 H\n0.866915 0.971147 0.838006 H\n0.528909 0.471147 0.161994 H\n0.366915 0.528853 0.838006 H\n0.900479 0.911331 0.141486 H\n0.758993 0.088669 0.858514 H\n0.400479 0.588669 0.141486 H\n0.258993 0.411331 0.858514 H\n0.652010 0.336495 0.077984 H\n0.574026 0.663505 0.922016 H\n0.152010 0.163505 0.077984 H\n0.074026 0.836495 0.922016 H\n0.884368 0.275893 0.685744 H\n0.198625 0.724107 0.314256 H\n0.384368 0.224107 0.685744 H\n0.698625 0.775893 0.314256 H\n0.968722 0.394250 0.526020 O\n0.442702 0.605750 0.473980 O\n0.468722 0.105750 0.526020 O\n0.942702 0.894250 0.473980 O\n0.847100 0.534687 0.238044 O\n0.609056 0.465313 0.761956 O\n0.347100 0.965312 0.238044 O\n0.109056 0.034687 0.761956 O\n0.925557 0.249626 0.230741 O\n0.694815 0.750374 0.769259 O\n0.425557 0.250374 0.230741 O\n0.194815 0.749626 0.769259 O\n0.157001 0.597114 0.490944 O\n0.666058 0.402886 0.509056 O\n0.657001 0.902886 0.490944 O\n0.166058 0.097114 0.509056 O\n0.281504 0.315455 0.449871 O\n0.831634 0.684545 0.550129 O\n0.781504 0.184545 0.449871 O\n0.331634 0.815455 0.550129 O\n0.860735 0.359065 0.984944 O\n0.875792 0.640935 0.015056 O\n0.360735 0.140935 0.984944 O\n0.375792 0.859065 0.015056 O\n0.724889 0.138543 0.992078 O\n0.732811 0.861457 0.007922 O\n0.224889 0.361457 0.992078 O\n0.232811 0.638543 0.007922 O\n0.001283 0.960949 0.217233 O\n0.784051 0.039051 0.782767 O\n0.501283 0.539051 0.217233 O\n0.284051 0.460949 0.782767 O\n0.167475 0.478257 0.223324 F\n0.944151 0.521743 0.776676 F\n0.667475 0.021743 0.223324 F\n0.444151 0.978257 0.776676 F\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Co",
"P",
"H",
"O",
"F"
],
"chemical_system": "Co-F-H-O-P",
"density": 2.9959914314796867,
"density_atomic": 0.09710278138758753,
"volume": 803.2725621798779,
"volume_molar": 6.201821074478305,
"formula_full": "Co10 P8 H24 O32 F4",
"formula_reduced": "Co5P4H12(O8F)2",
"formula_anonymous": "A2B4C5D12E16",
"energy": -488.90578008,
"energy_per_atom": -6.2680228215384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.69378008,
"band_gap": 2.0431,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 25.9449592,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.081000Z",
"spacegroup": 41
},
{
"id": "mp-1194961",
"created_at": "2022-09-04T14:42:45.411170Z",
"structure_string": "Nb4 Tl4 V8 O32\n1.0\n5.703822 0.000000 0.000000\n0.000000 9.197280 0.000000\n0.000000 0.000000 15.312732\nNb Tl V O\n4 4 8 32\ndirect\n0.250000 0.994593 0.659678 Nb\n0.250000 0.505407 0.159678 Nb\n0.750000 0.005407 0.340322 Nb\n0.750000 0.494593 0.840322 Nb\n0.250000 0.435931 0.595811 Tl\n0.250000 0.064069 0.095811 Tl\n0.750000 0.564069 0.404189 Tl\n0.750000 0.935931 0.904189 Tl\n0.250000 0.245571 0.838302 V\n0.250000 0.254429 0.338302 V\n0.750000 0.754429 0.161698 V\n0.750000 0.745571 0.661698 V\n0.250000 0.818257 0.438690 V\n0.250000 0.681743 0.938690 V\n0.750000 0.181743 0.561310 V\n0.750000 0.318257 0.061310 V\n0.998153 0.348516 0.810622 O\n0.501847 0.151484 0.310622 O\n0.498153 0.651484 0.189378 O\n0.001847 0.848516 0.689378 O\n0.001847 0.651484 0.189378 O\n0.498153 0.848516 0.689378 O\n0.501847 0.348516 0.810622 O\n0.998153 0.151484 0.310622 O\n0.995822 0.861556 0.376527 O\n0.504178 0.638444 0.876527 O\n0.495822 0.138444 0.623473 O\n0.004178 0.361556 0.123473 O\n0.004178 0.138444 0.623473 O\n0.495822 0.361556 0.123473 O\n0.504178 0.861556 0.376527 O\n0.995822 0.638444 0.876527 O\n0.250000 0.077244 0.779581 O\n0.250000 0.422756 0.279581 O\n0.750000 0.922756 0.220419 O\n0.750000 0.577244 0.720419 O\n0.250000 0.916440 0.536608 O\n0.250000 0.583560 0.036608 O\n0.750000 0.083560 0.463392 O\n0.750000 0.416440 0.963392 O\n0.250000 0.212498 0.944342 O\n0.250000 0.287502 0.444342 O\n0.750000 0.787502 0.055658 O\n0.750000 0.712498 0.555658 O\n0.250000 0.639358 0.458157 O\n0.250000 0.860642 0.958157 O\n0.750000 0.360642 0.541843 O\n0.750000 0.139358 0.041843 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Nb",
"Tl",
"V",
"O"
],
"chemical_system": "Nb-O-Tl-V",
"density": 4.358930815751699,
"density_atomic": 0.05975347726715785,
"volume": 803.3005307020369,
"volume_molar": 10.0783101426466,
"formula_full": "Nb4 Tl4 V8 O32",
"formula_reduced": "NbTlV2O8",
"formula_anonymous": "ABC2D8",
"energy": -397.54958144,
"energy_per_atom": -8.282282946666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.96558144,
"band_gap": 2.452,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005151,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.648000Z",
"spacegroup": 62
},
{
"id": "mp-1203821",
"created_at": "2022-09-04T14:44:27.938965Z",
"structure_string": "Cs8 P4 H20 O24\n1.0\n-6.856450 0.000000 3.710730\n0.198287 0.000000 -8.340580\n0.000000 -14.230190 0.000000\nCs P H O\n8 4 20 24\ndirect\n0.260130 0.756797 0.233159 Cs\n0.739870 0.743203 0.733159 Cs\n0.739870 0.243203 0.766841 Cs\n0.260130 0.256797 0.266841 Cs\n0.749727 0.755911 0.415040 Cs\n0.250273 0.744089 0.915040 Cs\n0.250273 0.244089 0.584960 Cs\n0.749727 0.255911 0.084960 Cs\n0.745525 0.236970 0.356025 P\n0.254475 0.263030 0.856025 P\n0.254475 0.763030 0.643975 P\n0.745525 0.736970 0.143975 P\n0.309070 0.120615 0.021310 H\n0.690930 0.379385 0.521310 H\n0.690930 0.879385 0.978690 H\n0.309070 0.620615 0.478690 H\n0.186198 0.879062 0.476547 H\n0.813802 0.620938 0.976547 H\n0.813802 0.120938 0.523453 H\n0.186198 0.379062 0.023453 H\n0.138487 0.948557 0.077834 H\n0.861513 0.551443 0.577834 H\n0.861513 0.051443 0.922166 H\n0.138487 0.448557 0.422166 H\n0.358336 0.049615 0.420057 H\n0.641664 0.450385 0.920057 H\n0.641664 0.950385 0.579943 H\n0.358336 0.549615 0.079943 H\n0.775038 0.478387 0.267995 H\n0.224962 0.021613 0.767995 H\n0.224962 0.521613 0.732005 H\n0.775038 0.978387 0.232005 H\n0.859908 0.429959 0.295961 O\n0.140092 0.070041 0.795961 O\n0.140092 0.570041 0.704039 O\n0.859908 0.929959 0.204039 O\n0.585292 0.247049 0.415158 O\n0.414708 0.252951 0.915158 O\n0.414708 0.752951 0.584842 O\n0.585292 0.747049 0.084842 O\n0.657162 0.076971 0.284110 O\n0.342838 0.423029 0.784110 O\n0.342838 0.923029 0.715890 O\n0.657162 0.576971 0.215890 O\n0.910645 0.237657 0.415542 O\n0.089355 0.262343 0.915542 O\n0.089355 0.762343 0.584458 O\n0.910645 0.737657 0.084458 O\n0.215133 0.953007 0.417603 O\n0.784867 0.546993 0.917603 O\n0.784867 0.046993 0.582397 O\n0.215133 0.453007 0.082397 O\n0.281153 0.044895 0.079460 O\n0.718847 0.455105 0.579460 O\n0.718847 0.955105 0.920540 O\n0.281153 0.544895 0.420540 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Cs",
"P",
"H",
"O"
],
"chemical_system": "Cs-H-O-P",
"density": 3.289382303334432,
"density_atomic": 0.06971172682652858,
"volume": 803.3081742380447,
"volume_molar": 8.638633748071626,
"formula_full": "Cs8 P4 H20 O24",
"formula_reduced": "Cs2PH5O6",
"formula_anonymous": "AB2C5D6",
"energy": -322.24058333,
"energy_per_atom": -5.754296130892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.75258333,
"band_gap": 4.6676,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012198,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.183000Z",
"spacegroup": 14
},
{
"id": "mp-1043537",
"created_at": "2022-09-04T14:47:25.648810Z",
"structure_string": "Zn4 Fe4 Si16 O40\n1.0\n7.335428 0.000000 0.000000\n0.000000 7.335428 0.000000\n0.000000 0.000000 14.929191\nZn Fe Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.567411 Fe\n0.000000 0.500000 0.932589 Fe\n0.000000 0.500000 0.432589 Fe\n0.500000 0.000000 0.067411 Fe\n0.157959 0.240090 0.645211 Si\n0.842041 0.759910 0.645211 Si\n0.240090 0.157959 0.854789 Si\n0.740090 0.342041 0.645211 Si\n0.259910 0.657959 0.645211 Si\n0.342041 0.740090 0.854789 Si\n0.657959 0.259910 0.854789 Si\n0.759910 0.842041 0.854789 Si\n0.342041 0.259910 0.354789 Si\n0.657959 0.740090 0.354789 Si\n0.259910 0.342041 0.145211 Si\n0.759910 0.157959 0.354789 Si\n0.240090 0.842041 0.354789 Si\n0.157959 0.759910 0.145211 Si\n0.842041 0.240090 0.145211 Si\n0.740090 0.657959 0.145211 Si\n0.229429 0.085788 0.575757 O\n0.770571 0.914212 0.575757 O\n0.085788 0.229429 0.924243 O\n0.585788 0.270571 0.575757 O\n0.414212 0.729429 0.575757 O\n0.270571 0.585788 0.924243 O\n0.729429 0.414212 0.924243 O\n0.914212 0.770571 0.924243 O\n0.270571 0.414212 0.424243 O\n0.729429 0.585788 0.424243 O\n0.414212 0.270571 0.075757 O\n0.914212 0.229429 0.424243 O\n0.085788 0.770571 0.424243 O\n0.229429 0.914212 0.075757 O\n0.770571 0.085788 0.075757 O\n0.252159 0.060699 0.373906 O\n0.585788 0.729429 0.075757 O\n0.752159 0.560699 0.626094 O\n0.439301 0.247841 0.873906 O\n0.939301 0.252159 0.626094 O\n0.060699 0.747841 0.626094 O\n0.252159 0.939301 0.873906 O\n0.747841 0.060699 0.873906 O\n0.560699 0.752159 0.873906 O\n0.691045 0.691045 0.250000 O\n0.808955 0.191045 0.250000 O\n0.191045 0.808955 0.250000 O\n0.308955 0.308955 0.250000 O\n0.808955 0.808955 0.750000 O\n0.691045 0.308955 0.750000 O\n0.308955 0.691045 0.750000 O\n0.191045 0.191045 0.750000 O\n0.939301 0.747841 0.126094 O\n0.752159 0.439301 0.126094 O\n0.247841 0.560699 0.126094 O\n0.439301 0.752159 0.373906 O\n0.560699 0.247841 0.373906 O\n0.060699 0.252159 0.126094 O\n0.747841 0.939301 0.373906 O\n0.247841 0.439301 0.626094 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si-Zn",
"density": 3.254362694216708,
"density_atomic": 0.07966962670977853,
"volume": 803.3174327920472,
"volume_molar": 7.5588916488055435,
"formula_full": "Zn4 Fe4 Si16 O40",
"formula_reduced": "ZnFe(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -503.15630391,
"energy_per_atom": -7.86181724859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.65230391,
"band_gap": 3.3825000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.1423207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.879000Z",
"spacegroup": 130
},
{
"id": "mp-1209254",
"created_at": "2022-09-04T14:43:54.259419Z",
"structure_string": "Rb4 Y4 Mo8 O32\n1.0\n5.156908 0.000000 0.000000\n0.000000 8.211576 0.000000\n0.000000 0.000000 18.970420\nRb Y Mo O\n4 4 8 32\ndirect\n0.000000 0.750000 0.769975 Rb\n0.000000 0.250000 0.230025 Rb\n0.500000 0.250000 0.730025 Rb\n0.500000 0.750000 0.269975 Rb\n0.000000 0.750000 0.006432 Y\n0.000000 0.250000 0.993568 Y\n0.500000 0.250000 0.493568 Y\n0.500000 0.750000 0.506432 Y\n0.023407 0.515418 0.401131 Mo\n0.976593 0.484582 0.598869 Mo\n0.476593 0.015418 0.098869 Mo\n0.976593 0.984582 0.401131 Mo\n0.523407 0.984582 0.901131 Mo\n0.023407 0.015418 0.598869 Mo\n0.523407 0.484582 0.098869 Mo\n0.476593 0.515418 0.901131 Mo\n0.096816 0.975019 0.314798 O\n0.903184 0.024981 0.685202 O\n0.403184 0.475019 0.185202 O\n0.903184 0.524981 0.314798 O\n0.596816 0.524981 0.814798 O\n0.096816 0.475019 0.685202 O\n0.596816 0.024981 0.185202 O\n0.403184 0.975019 0.814798 O\n0.267966 0.839576 0.096883 O\n0.732034 0.160424 0.903117 O\n0.232034 0.339576 0.403117 O\n0.732034 0.660424 0.096883 O\n0.767966 0.660424 0.596883 O\n0.267966 0.339576 0.903117 O\n0.767966 0.160424 0.403117 O\n0.232034 0.839576 0.596883 O\n0.247305 0.504908 0.035763 O\n0.752695 0.495092 0.964237 O\n0.252695 0.004908 0.464237 O\n0.752695 0.995092 0.035763 O\n0.747305 0.995092 0.535763 O\n0.247305 0.004908 0.964237 O\n0.747305 0.495092 0.464237 O\n0.252695 0.504908 0.535763 O\n0.240323 0.688674 0.411339 O\n0.759677 0.311326 0.588661 O\n0.259677 0.188674 0.088661 O\n0.759677 0.811326 0.411339 O\n0.740323 0.811326 0.911339 O\n0.240323 0.188674 0.588661 O\n0.740323 0.311326 0.088661 O\n0.259677 0.688674 0.911339 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Y",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb-Y",
"density": 4.086597921621011,
"density_atomic": 0.05975144202446979,
"volume": 803.327892577768,
"volume_molar": 10.078653428203081,
"formula_full": "Rb4 Y4 Mo8 O32",
"formula_reduced": "RbY(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -396.79834224,
"energy_per_atom": -8.26663213,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.19834224,
"band_gap": 3.6192,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0254369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.026000Z",
"spacegroup": 60
},
{
"id": "mp-766400",
"created_at": "2022-09-04T14:47:28.243837Z",
"structure_string": "Li6 Cr8 P12 O48\n1.0\n-5.826468 5.860435 5.881637\n5.826468 -5.860435 5.881637\n5.826468 5.860435 -5.881637\nLi Cr P O\n6 8 12 48\ndirect\n0.250000 0.127399 0.877399 Li\n0.250000 0.625253 0.375253 Li\n0.627980 0.250000 0.877980 Li\n0.750000 0.372601 0.622601 Li\n0.750000 0.874747 0.124747 Li\n0.872020 0.750000 0.622020 Li\n0.000870 0.001627 0.003356 Cr\n0.001001 0.001413 0.498346 Cr\n0.498999 0.997345 0.000412 Cr\n0.498271 0.997514 0.496644 Cr\n0.003067 0.502655 0.001654 Cr\n0.001729 0.498373 0.499243 Cr\n0.499130 0.502486 0.000757 Cr\n0.496933 0.498587 0.499588 Cr\n0.375637 0.125637 0.250000 P\n0.750000 0.125867 0.375867 P\n0.250000 0.374133 0.124133 P\n0.375805 0.250000 0.625805 P\n0.872252 0.250000 0.122252 P\n0.124363 0.374363 0.750000 P\n0.873519 0.623519 0.250000 P\n0.124195 0.750000 0.874195 P\n0.627748 0.750000 0.377748 P\n0.750000 0.624692 0.874692 P\n0.250000 0.875308 0.625308 P\n0.626481 0.876481 0.750000 P\n0.203496 0.108546 0.499582 O\n0.406655 0.109867 0.107001 O\n0.388926 0.006659 0.802011 O\n0.201544 0.092712 0.202424 O\n0.886543 0.085424 0.383573 O\n0.904311 0.107596 0.110096 O\n0.113102 0.197763 0.996872 O\n0.298148 0.414576 0.301119 O\n0.386898 0.383770 0.084661 O\n0.413861 0.296391 0.803268 O\n0.799109 0.302237 0.415339 O\n0.609526 0.003617 0.704651 O\n0.093345 0.200346 0.703212 O\n0.696337 0.200696 0.083835 O\n0.002499 0.392404 0.296715 O\n0.883139 0.299304 0.995641 O\n0.502866 0.299654 0.392999 O\n0.700891 0.116230 0.503128 O\n0.201852 0.502970 0.116427 O\n0.391037 0.391454 0.594950 O\n0.298456 0.500880 0.891168 O\n0.997134 0.390133 0.796788 O\n0.890474 0.595124 0.394090 O\n0.506877 0.203609 0.617470 O\n0.497501 0.794216 0.389904 O\n0.109712 0.407288 0.608832 O\n0.004067 0.611186 0.205865 O\n0.701034 0.496383 0.105910 O\n0.616861 0.612502 0.416165 O\n0.795351 0.493341 0.882266 O\n0.296591 0.883800 0.496463 O\n0.495933 0.701797 0.607119 O\n0.108963 0.703913 0.000418 O\n0.993123 0.610594 0.696732 O\n0.296504 0.796087 0.905050 O\n0.905321 0.798203 0.294135 O\n0.390288 0.999120 0.297576 O\n0.203409 0.699872 0.587209 O\n0.595689 0.705784 0.203285 O\n0.612664 0.616200 0.912791 O\n0.704649 0.586915 0.697989 O\n0.887336 0.800128 0.003537 O\n0.086139 0.889406 0.882530 O\n0.111074 0.913085 0.617734 O\n0.798966 0.904876 0.795349 O\n0.613457 0.997030 0.198881 O\n0.594679 0.888814 0.892881 O\n0.803663 0.887498 0.504359 O\n",
"nsites": 74,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.3016749565157295,
"density_atomic": 0.0921166831690668,
"volume": 803.3289677200355,
"volume_molar": 6.537513675939932,
"formula_full": "Li6 Cr8 P12 O48",
"formula_reduced": "Li3Cr4(PO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -574.06426441,
"energy_per_atom": -7.757625194729729,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -525.09626441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.999018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.922000Z",
"spacegroup": 24
},
{
"id": "mp-779515",
"created_at": "2022-09-04T14:43:18.346421Z",
"structure_string": "Na8 Bi4 C8 S2 O32\n1.0\n0.000000 7.274928 7.725445\n7.146804 0.000000 7.725445\n7.146804 7.274928 0.000000\nNa Bi C S O\n8 4 8 2 32\ndirect\n0.950238 0.549762 0.950238 Na\n0.951708 0.548292 0.548292 Na\n0.701708 0.298292 0.298292 Na\n0.700238 0.299762 0.700238 Na\n0.549762 0.950238 0.549762 Na\n0.548292 0.951708 0.951708 Na\n0.298292 0.701708 0.701708 Na\n0.299762 0.700238 0.299762 Na\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.893623 0.287084 0.912096 C\n0.962916 0.356377 0.342802 C\n0.912096 0.907198 0.893623 C\n0.907198 0.912096 0.287084 C\n0.342802 0.337904 0.962916 C\n0.337904 0.342802 0.356377 C\n0.287084 0.893623 0.907198 C\n0.356377 0.962916 0.337904 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.006902 0.294683 0.921951 O\n0.555083 0.553337 0.323871 O\n0.773175 0.274615 0.034902 O\n0.975385 0.476825 0.332692 O\n0.034902 0.917308 0.773175 O\n0.957248 0.347775 0.222100 O\n0.323871 0.567709 0.555083 O\n0.553337 0.555083 0.567709 O\n0.472876 0.222100 0.347775 O\n0.917308 0.034902 0.274615 O\n0.955317 0.243098 0.473537 O\n0.567709 0.323871 0.553337 O\n0.921951 0.776463 0.006902 O\n0.776463 0.921951 0.294683 O\n0.902225 0.292752 0.777124 O\n0.222100 0.472876 0.957248 O\n0.027900 0.777124 0.292752 O\n0.347775 0.957248 0.472876 O\n0.473537 0.328049 0.955317 O\n0.328049 0.473537 0.243098 O\n0.682291 0.926129 0.696663 O\n0.294683 0.006902 0.776463 O\n0.332692 0.215098 0.975385 O\n0.777124 0.027900 0.902225 O\n0.696663 0.694917 0.682291 O\n0.926129 0.682291 0.694917 O\n0.292752 0.902225 0.027900 O\n0.215098 0.332692 0.476825 O\n0.274615 0.773175 0.917308 O\n0.476825 0.975385 0.215098 O\n0.694917 0.696663 0.926129 O\n0.243098 0.955317 0.328049 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Bi",
"C",
"S",
"O"
],
"chemical_system": "Bi-C-Na-O-S",
"density": 3.497555897388837,
"density_atomic": 0.06722018260456676,
"volume": 803.3301593014622,
"volume_molar": 8.958828326049312,
"formula_full": "Na8 Bi4 C8 S2 O32",
"formula_reduced": "Na4Bi2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -370.93145802,
"energy_per_atom": -6.869101074444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.94745802,
"band_gap": 2.0267,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.888000Z",
"spacegroup": 70
}
]
}