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{
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"results": [
{
"id": "jvasp-88747",
"created_at": "2022-09-04T14:35:42.741898Z",
"updated_at": "2022-09-04T14:35:42.741924Z",
"structure_string": "Tl4 Zn4 P4 O16\n1.0\n5.506686 0.000000 0.000000\n0.000000 8.804755 -0.108466\n0.000000 -0.016182 8.810385\nTl Zn P O\n4 4 4 16\ndirect\n0.994919 0.997621 0.813211 Tl\n0.001981 0.495134 0.680251 Tl\n0.501981 0.504866 0.319749 Tl\n0.494918 0.002379 0.186789 Tl\n0.006790 0.826088 0.403342 Zn\n0.506790 0.173912 0.596658 Zn\n0.974850 0.328534 0.074742 Zn\n0.474850 0.671465 0.925258 Zn\n0.005334 0.190731 0.400624 P\n0.505335 0.809268 0.599376 P\n0.976686 0.692730 0.069795 P\n0.476686 0.307270 0.930205 P\n0.494622 0.466120 0.007512 O\n0.994622 0.533880 -0.007513 O\n0.928312 0.676381 0.242104 O\n0.217242 0.780404 0.041783 O\n0.717242 0.219596 0.958217 O\n0.855219 0.200588 0.549767 O\n0.355219 0.799412 0.450233 O\n0.408899 0.686491 0.709201 O\n0.908900 0.313509 0.290799 O\n0.766108 0.782781 0.994018 O\n0.266108 0.217219 0.005982 O\n0.777174 0.775198 0.564657 O\n0.277174 0.224802 0.435343 O\n0.428312 0.323619 0.757896 O\n0.479868 0.967915 0.676766 O\n0.979868 0.032085 0.323234 O\n",
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"formula_full": "Tl4 Zn4 P4 O16",
"formula_reduced": "TlZnPO4",
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{
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"updated_at": "2022-09-04T14:35:44.945653Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 7.841846 0.118089\n4.942641 0.000000 0.000000\n0.000000 -1.480853 -8.247660\nLi Mn P O\n4 4 4 16\ndirect\n0.135280 -0.035796 0.541284 Li\n0.648005 0.037027 0.954710 Li\n0.351996 0.537027 0.045290 Li\n0.864721 0.464204 0.458716 Li\n0.486410 0.593731 0.727019 Mn\n0.025392 0.014954 0.178244 Mn\n0.974609 0.514954 0.821756 Mn\n0.513591 0.093731 0.272981 Mn\n0.742249 0.509033 0.099233 P\n0.257752 0.009033 0.900766 P\n0.768752 0.958416 0.620719 P\n0.231249 0.458416 0.379281 P\n0.422946 0.954810 0.034433 O\n0.068365 0.286378 0.395379 O\n0.894386 0.360238 0.038938 O\n0.293355 0.879881 0.742639 O\n0.706645 0.379881 0.257361 O\n0.783813 0.812795 0.126377 O\n0.374905 0.406950 0.528422 O\n0.625096 0.906950 0.471578 O\n0.817487 0.260642 0.645683 O\n0.577055 0.454810 0.965567 O\n0.216188 0.312795 0.873623 O\n0.931635 0.786378 0.604621 O\n0.297251 0.348555 0.226781 O\n0.105615 0.860238 0.961061 O\n0.702750 0.848555 0.773218 O\n0.182514 0.760642 0.354316 O\n",
"nsites": 28,
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],
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"density_atomic": 0.08782653217826916,
"volume": 318.81026502521996,
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"formula_full": "Li4 Mn4 P4 O16",
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"spacegroup": 4
},
{
"id": "jvasp-48187",
"created_at": "2022-09-04T14:35:44.370348Z",
"updated_at": "2022-09-04T14:35:44.370369Z",
"structure_string": "Li2 Co2 Ge2 O8\n1.0\n0.000000 5.104912 0.023753\n5.370714 0.000000 0.000000\n0.000000 -5.117188 -6.597528\nLi Co Ge O\n2 2 2 8\ndirect\n0.503199 0.833555 0.003092 Li\n0.503199 0.166444 0.503093 Li\n0.995808 0.163887 0.999490 Co\n0.995808 0.836112 0.499490 Co\n0.749530 0.671476 0.753379 Ge\n0.749530 0.328523 0.253379 Ge\n0.393047 0.726685 0.742882 O\n0.088909 0.163669 0.470618 O\n0.832651 0.651438 0.263380 O\n0.670749 0.176544 0.037030 O\n0.393047 0.273315 0.242882 O\n0.088909 0.836331 0.970618 O\n0.832651 0.348562 0.763380 O\n0.670749 0.823455 0.537030 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.73162563958752,
"density_atomic": 0.0776777590218433,
"volume": 180.23177002394138,
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"formula_full": "Li2 Co2 Ge2 O8",
"formula_reduced": "LiCoGeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 7
},
{
"id": "jvasp-47623",
"created_at": "2022-09-04T14:35:45.279117Z",
"updated_at": "2022-09-04T14:35:45.279146Z",
"structure_string": "Li4 Fe4 Co4 O16\n1.0\n5.688591 -0.000000 -0.000000\n0.000000 5.688591 0.000000\n0.000000 0.000000 8.095630\nLi Fe Co O\n4 4 4 16\ndirect\n0.000000 0.241660 0.000000 Li\n0.000000 0.758340 0.500000 Li\n0.241660 0.000000 0.250000 Li\n0.758340 0.000000 0.750000 Li\n0.252259 0.252259 0.625000 Fe\n0.252259 0.747740 0.875000 Fe\n0.747740 0.252259 0.375000 Fe\n0.747740 0.747740 0.125000 Fe\n0.756826 0.500000 0.750000 Co\n0.500000 0.756826 0.500000 Co\n0.500000 0.243173 0.000000 Co\n0.243173 0.500000 0.250000 Co\n0.731819 0.984776 0.494781 O\n0.731819 0.015223 0.005219 O\n0.735621 0.487158 0.983689 O\n0.735621 0.512841 0.516311 O\n0.512841 0.735621 0.733689 O\n0.512841 0.264379 0.766311 O\n0.487158 0.735621 0.266311 O\n0.015223 0.731819 0.244781 O\n0.264379 0.512841 0.483689 O\n0.264379 0.487158 0.016311 O\n0.268181 0.984776 0.505219 O\n0.268181 0.015223 0.994781 O\n0.984776 0.268181 0.744781 O\n0.015223 0.268181 0.255219 O\n0.487158 0.264379 0.233689 O\n0.984776 0.731819 0.755219 O\n",
"nsites": 28,
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"O"
],
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"density_atomic": 0.10688037294080707,
"volume": 261.97513378351584,
"volume_molar": 5.634468325943443,
"formula_full": "Li4 Fe4 Co4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 95
},
{
"id": "jvasp-85748",
"created_at": "2022-09-04T14:35:42.073385Z",
"updated_at": "2022-09-04T14:35:42.073412Z",
"structure_string": "Yb2 Mo2 Cl2 O8\n1.0\n6.405474 0.455401 1.471731\n2.307677 5.992672 1.471731\n-0.071048 -0.052578 6.892854\nYb Mo Cl O\n2 2 2 8\ndirect\n0.279144 0.279144 0.861416 Yb\n0.720856 0.720855 0.138583 Yb\n0.353612 0.353611 0.278902 Mo\n0.646388 0.646388 0.721097 Mo\n-0.022924 -0.022924 0.868078 Cl\n0.022924 0.022924 0.131922 Cl\n0.504582 0.108939 0.146882 O\n0.485014 0.485014 0.752649 O\n0.108939 0.504582 0.146882 O\n0.514986 0.514986 0.247351 O\n0.495418 0.891060 0.853117 O\n0.891060 0.495418 0.853117 O\n0.274138 0.274137 0.533520 O\n0.725862 0.725862 0.466479 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 258.2406964401826,
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"spacegroup": 12
},
{
"id": "jvasp-107735",
"created_at": "2022-09-04T14:35:42.172582Z",
"updated_at": "2022-09-04T14:35:42.172602Z",
"structure_string": "Ti1 Cr1 Ag1 S4\n1.0\n3.474964 0.000000 0.000000\n0.000000 5.918774 0.176362\n-0.000000 0.028896 6.449928\nTi Cr Ag S\n1 1 1 4\ndirect\n0.499999 0.500000 0.500000 Ti\n-0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Ag\n-0.000000 0.327840 0.717884 S\n0.499999 0.828853 0.713511 S\n0.499999 0.171147 0.286489 S\n-0.000000 0.672161 0.282116 S\n",
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],
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"density_atomic": 0.05277388727326598,
"volume": 132.64135658140228,
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"formula_full": "Ti1 Cr1 Ag1 S4",
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"spacegroup": 10
},
{
"id": "jvasp-86570",
"created_at": "2022-09-04T14:35:45.891264Z",
"updated_at": "2022-09-04T14:35:45.891291Z",
"structure_string": "Re2 Pb2 Cl2 O8\n1.0\n4.445117 0.000000 0.000000\n0.000000 5.753711 0.000000\n0.000000 0.000000 9.457348\nRe Pb Cl O\n2 2 2 8\ndirect\n0.245854 0.000000 0.129959 Re\n0.745854 0.500000 0.870041 Re\n0.710754 0.500000 0.324199 Pb\n0.210753 0.000000 0.675802 Pb\n0.666772 0.000000 0.460672 Cl\n0.166772 0.500000 0.539328 Cl\n0.639969 0.245323 0.778082 O\n0.139969 0.745323 0.221918 O\n0.628864 0.500000 0.047444 O\n0.637131 0.000000 0.127576 O\n0.639969 0.754676 0.778082 O\n0.139969 0.254676 0.221918 O\n0.128864 0.000000 0.952556 O\n0.137131 0.500000 0.872424 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cl-O-Pb-Re",
"density": 6.767058647277516,
"density_atomic": 0.05787985374155625,
"volume": 241.880362423037,
"volume_molar": 10.404554211366738,
"formula_full": "Re2 Pb2 Cl2 O8",
"formula_reduced": "RePbClO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 31
},
{
"id": "jvasp-63423",
"created_at": "2022-09-04T14:35:44.314190Z",
"updated_at": "2022-09-04T14:35:44.314219Z",
"structure_string": "Li4 Mg4 As4 O16\n1.0\n4.915941 0.000000 0.000000\n0.000000 5.986967 0.000000\n0.000000 0.000000 10.480361\nLi Mg As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.992674 0.750000 0.726331 Mg\n0.492674 0.250000 0.773669 Mg\n0.007326 0.250000 0.273669 Mg\n0.507326 0.750000 0.226331 Mg\n0.065553 0.750000 0.406794 As\n0.565553 0.250000 0.093206 As\n0.934447 0.250000 0.593206 As\n0.434447 0.750000 0.906794 As\n0.224218 0.970949 0.329571 O\n0.724218 0.029052 0.170429 O\n0.224218 0.529052 0.329571 O\n0.724218 0.470949 0.170429 O\n0.775781 0.029052 0.670429 O\n0.275781 0.970949 0.829571 O\n0.293211 0.750000 0.057012 O\n0.281429 0.250000 0.596295 O\n0.706789 0.250000 0.942987 O\n0.206789 0.750000 0.557012 O\n0.718571 0.750000 0.403705 O\n0.218571 0.250000 0.096295 O\n0.275781 0.529052 0.829571 O\n0.781429 0.750000 0.903705 O\n0.793211 0.250000 0.442987 O\n0.775781 0.470949 0.670429 O\n",
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"elements": [
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],
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"density_atomic": 0.0907754191093711,
"volume": 308.45354694825585,
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"formula_full": "Li4 Mg4 As4 O16",
"formula_reduced": "LiMgAsO4",
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"spacegroup": 62
},
{
"id": "jvasp-91248",
"created_at": "2022-09-04T14:35:42.639753Z",
"updated_at": "2022-09-04T14:35:42.639786Z",
"structure_string": "Li4 Nb4 Zn4 O16\n1.0\n6.140072 -0.000000 -0.000000\n-0.000000 6.140072 0.000000\n-0.000000 0.000000 8.450348\nLi Nb Zn O\n4 4 4 16\ndirect\n0.212550 0.000000 0.250000 Li\n0.000000 0.212550 0.000000 Li\n0.000000 0.787450 0.500000 Li\n0.787450 0.000000 0.750000 Li\n0.212412 0.500000 0.250000 Nb\n0.787588 0.500000 0.750000 Nb\n0.500000 0.787588 0.500000 Nb\n0.500000 0.212412 0.000000 Nb\n0.741445 0.258554 0.375000 Zn\n0.741445 0.741445 0.125000 Zn\n0.258554 0.741445 0.875000 Zn\n0.258554 0.258554 0.625000 Zn\n0.734828 0.481573 0.985192 O\n0.265171 0.518426 0.485192 O\n0.518426 0.734828 0.735192 O\n0.265171 0.481573 0.014808 O\n0.015222 0.260508 0.251167 O\n0.739491 0.984777 0.498833 O\n0.984777 0.739491 0.751167 O\n0.260508 0.984777 0.501167 O\n0.739491 0.015222 0.001167 O\n0.481573 0.265171 0.235192 O\n0.260508 0.015222 0.998833 O\n0.518426 0.265171 0.764808 O\n0.481573 0.734828 0.264808 O\n0.015222 0.739491 0.248833 O\n0.734828 0.518426 0.514808 O\n0.984777 0.260508 0.748833 O\n",
"nsites": 28,
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"volume": 318.5822109642943,
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"formula_full": "Li4 Nb4 Zn4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 95
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{
"id": "jvasp-96798",
"created_at": "2022-09-04T14:35:44.208405Z",
"updated_at": "2022-09-04T14:35:44.208429Z",
"structure_string": "C4 I4 Cl4 F16\n1.0\n4.957540 -0.097571 0.000000\n-0.384681 4.943556 0.000000\n-0.000000 0.000000 19.804950\nC I Cl F\n4 4 4 16\ndirect\n0.288198 0.711803 0.423685 C\n0.788198 0.211803 0.076315 C\n0.711802 0.288198 0.576315 C\n0.211802 0.788199 0.923685 C\n0.646392 0.353609 0.687097 I\n0.853609 0.146392 0.187097 I\n0.353609 0.646392 0.312903 I\n0.146392 0.853609 0.812903 I\n0.829971 0.170029 0.853972 Cl\n0.329971 0.670030 0.646028 Cl\n0.670029 0.329971 0.353972 Cl\n0.170029 0.829972 0.146028 Cl\n0.802031 0.525991 0.548360 F\n0.071652 0.928349 0.301776 F\n0.571652 0.428349 0.198224 F\n0.525990 0.802031 0.451640 F\n0.928348 0.071652 0.698224 F\n0.974010 0.697970 0.951640 F\n0.474010 0.197970 0.548360 F\n0.891402 0.108599 0.566959 F\n0.302030 0.025990 0.951640 F\n0.197970 0.474010 0.451640 F\n0.108598 0.891403 0.433041 F\n0.608598 0.391402 0.066959 F\n0.428348 0.571652 0.801776 F\n0.391402 0.608599 0.933041 F\n0.025990 0.302031 0.048360 F\n0.697970 0.974011 0.048360 F\n",
"nsites": 28,
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],
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"volume": 484.63391766466907,
"volume_molar": 10.423334533024597,
"formula_full": "C4 I4 Cl4 F16",
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"spacegroup": 64
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{
"id": "jvasp-85971",
"created_at": "2022-09-04T14:35:41.678335Z",
"updated_at": "2022-09-04T14:35:41.678353Z",
"structure_string": "Re2 Pb2 Cl2 O8\n1.0\n4.443643 0.000000 0.000000\n0.000000 5.754104 0.000000\n0.000000 0.000000 9.458390\nRe Pb Cl O\n2 2 2 8\ndirect\n0.245928 0.000000 0.130013 Re\n0.745928 0.500000 0.869987 Re\n0.710351 0.500000 0.324173 Pb\n0.210351 0.000000 0.675827 Pb\n0.666544 0.000000 0.460676 Cl\n0.166544 0.500000 0.539324 Cl\n0.640071 0.245313 0.778044 O\n0.140071 0.745312 0.221956 O\n0.629001 0.500000 0.047386 O\n0.637343 0.000000 0.127650 O\n0.640071 0.754687 0.778044 O\n0.140071 0.254687 0.221956 O\n0.129001 0.000000 0.952614 O\n0.137344 0.500000 0.872350 O\n",
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"elements": [
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],
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"volume": 241.8433138836721,
"volume_molar": 10.402960557659542,
"formula_full": "Re2 Pb2 Cl2 O8",
"formula_reduced": "RePbClO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 31
},
{
"id": "jvasp-48745",
"created_at": "2022-09-04T14:35:44.424548Z",
"updated_at": "2022-09-04T14:35:44.424561Z",
"structure_string": "Li2 V2 Cu2 O8\n1.0\n5.067757 -0.093366 0.000000\n1.910724 4.694679 0.000000\n0.000000 -0.000000 6.310575\nLi V Cu O\n2 2 2 8\ndirect\n0.332143 0.332143 0.750001 Li\n0.667857 0.667857 0.250000 Li\n0.350623 0.350623 0.250000 V\n0.649377 0.649376 0.750001 V\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.233983 0.233983 0.025103 O\n0.233983 0.233983 0.474898 O\n0.241305 0.722244 0.250000 O\n0.277755 0.758695 0.750001 O\n0.722245 0.241305 0.250000 O\n0.758695 0.277755 0.750001 O\n0.766017 0.766017 0.974898 O\n0.766017 0.766017 0.525103 O\n",
"nsites": 14,
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],
"chemical_system": "Cu-Li-O-V",
"density": 4.071130287786538,
"density_atomic": 0.09255354967653236,
"volume": 151.26378241492563,
"volume_molar": 6.50665563994782,
"formula_full": "Li2 V2 Cu2 O8",
"formula_reduced": "LiVCuO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.047641235714286,
"spacegroup": 63
}
]
}