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{
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{
"id": "jvasp-99366",
"created_at": "2022-09-04T14:36:19.076927Z",
"updated_at": "2022-09-04T14:36:19.076958Z",
"structure_string": "Li4 Nb4 Ge4 O20\n1.0\n6.806214 0.000000 0.000000\n-0.000000 7.556066 0.000000\n0.000000 0.000000 7.847498\nLi Nb Ge O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.772500 0.661215 Nb\n0.250000 0.727501 0.161215 Nb\n0.750000 0.227500 0.338785 Nb\n0.750000 0.272500 0.838786 Nb\n0.250000 0.363811 0.868467 Ge\n0.250000 0.136189 0.368467 Ge\n0.750000 0.863811 0.631534 Ge\n0.750000 0.636189 0.131534 Ge\n0.250000 0.663463 0.386888 O\n0.960071 0.772420 0.124743 O\n0.250000 0.836538 0.886888 O\n0.460071 0.227581 0.875258 O\n0.460071 0.272420 0.375258 O\n0.039928 0.227581 0.875258 O\n0.539928 0.772420 0.124743 O\n0.250000 0.495938 0.057168 O\n0.960071 0.727581 0.624743 O\n0.750000 0.995939 0.442832 O\n0.750000 0.504062 0.942833 O\n0.750000 0.163462 0.113112 O\n0.750000 -0.003754 0.817794 O\n0.750000 0.503755 0.317794 O\n0.250000 0.496246 0.682206 O\n0.250000 0.004062 0.557168 O\n0.539928 0.727581 0.624743 O\n0.039928 0.272420 0.375258 O\n0.750000 0.336538 0.613112 O\n0.250000 0.003754 0.182206 O\n",
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"formula_full": "Li4 Nb4 Ge4 O20",
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{
"id": "jvasp-99309",
"created_at": "2022-09-04T14:36:32.315051Z",
"updated_at": "2022-09-04T14:36:32.315081Z",
"structure_string": "Rb2 Cu2 Pd2 Se10\n1.0\n6.178898 0.000000 -1.378894\n0.000000 7.370768 0.000000\n-0.063693 0.000000 9.031150\nRb Cu Pd Se\n2 2 2 10\ndirect\n0.254484 0.250000 0.050991 Rb\n0.745517 0.750000 0.949009 Rb\n0.114516 0.250000 0.609509 Cu\n0.885485 0.750000 0.390492 Cu\n0.500000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.037837 0.750000 0.658869 Se\n0.685154 0.009952 0.282675 Se\n0.730075 0.250000 0.636410 Se\n0.269926 0.750000 0.363591 Se\n0.685154 0.490048 0.282675 Se\n0.292321 0.750000 0.102994 Se\n0.707680 0.250000 0.897007 Se\n0.962164 0.250000 0.341132 Se\n0.314847 0.990048 0.717325 Se\n0.314847 0.509952 0.717325 Se\n",
"nsites": 16,
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"elements": [
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"Pd",
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],
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"density_atomic": 0.038961639198041666,
"volume": 410.6603399993553,
"volume_molar": 15.456589825159849,
"formula_full": "Rb2 Cu2 Pd2 Se10",
"formula_reduced": "RbCuPdSe5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 1.0020378729166666,
"spacegroup": 11
},
{
"id": "jvasp-57086",
"created_at": "2022-09-04T14:37:49.646889Z",
"updated_at": "2022-09-04T14:37:49.646914Z",
"structure_string": "K2 Ti2 P2 S10\n1.0\n6.273909 0.001589 -0.812425\n-0.343538 6.583012 -2.640069\n0.001493 -0.021940 9.494851\nK Ti P S\n2 2 2 10\ndirect\n0.729919 0.229700 0.459401 K\n0.270080 0.770300 0.540599 K\n0.500000 0.777469 0.000000 Ti\n0.500000 0.222530 0.000000 Ti\n0.715627 0.634063 0.268127 P\n0.284372 0.365937 0.731873 P\n0.163600 0.648560 0.828528 S\n0.239148 0.251174 0.502349 S\n0.836399 0.351440 0.171472 S\n0.392960 0.586465 0.172930 S\n0.836399 0.820032 0.171472 S\n0.326009 0.063263 0.126527 S\n0.673990 0.936737 0.873474 S\n0.607040 0.413535 0.827070 S\n0.163600 0.179968 0.828529 S\n0.760851 0.748826 0.497651 S\n",
"nsites": 16,
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"elements": [
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"S"
],
"chemical_system": "K-P-S-Ti",
"density": 2.3587398440665175,
"density_atomic": 0.04083793864001841,
"volume": 391.7925471468603,
"volume_molar": 14.746436672733305,
"formula_full": "K2 Ti2 P2 S10",
"formula_reduced": "KTiPS5",
"formula_anonymous": "ABCD5",
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"spacegroup": 12
},
{
"id": "jvasp-21370",
"created_at": "2022-09-04T14:37:50.218487Z",
"updated_at": "2022-09-04T14:37:50.218505Z",
"structure_string": "Sr3 B3 P3 O15\n1.0\n3.441639 -5.961093 0.000000\n3.441639 5.961093 -0.000000\n0.000000 0.000000 6.857818\nSr B P O\n3 3 3 15\ndirect\n0.000000 0.605448 0.166667 Sr\n0.605448 0.000000 0.833333 Sr\n0.394552 0.394552 0.500000 Sr\n0.900748 0.900748 0.500000 B\n0.000000 0.099252 0.166667 B\n0.099252 0.000000 0.833333 B\n0.000000 0.593479 0.666667 P\n0.593479 0.000000 0.333333 P\n0.406521 0.406521 0.000000 P\n0.588239 0.450970 0.146481 O\n0.187867 0.338540 0.127597 O\n0.661460 0.849327 0.460930 O\n0.150673 0.812133 0.794264 O\n0.849327 0.661460 0.539070 O\n0.812133 0.150673 0.205737 O\n0.044044 0.000000 0.333333 O\n0.137269 0.549030 0.520185 O\n0.411762 0.862731 0.186852 O\n0.450970 0.588239 0.853519 O\n0.549030 0.137269 0.479815 O\n0.955956 0.955956 0.000000 O\n0.000000 0.044044 0.666667 O\n0.338540 0.187867 0.872403 O\n0.862731 0.411762 0.813148 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Sr3 B3 P3 O15",
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"spacegroup": 152
},
{
"id": "jvasp-48202",
"created_at": "2022-09-04T14:37:56.995457Z",
"updated_at": "2022-09-04T14:37:56.995488Z",
"structure_string": "Li2 V2 P2 O10\n1.0\n0.000000 5.842740 0.000000\n-7.313700 2.921371 0.117111\n-0.810019 0.000000 4.903661\nLi V P O\n2 2 2 10\ndirect\n0.135994 0.728012 0.052249 Li\n0.864006 0.271988 0.947751 Li\n0.221100 0.000000 0.500000 V\n0.778899 0.000000 0.500000 V\n0.642037 0.715924 0.719522 P\n0.357963 0.284076 0.280478 P\n0.376115 0.805691 0.823898 O\n0.818193 0.805691 0.823898 O\n0.051764 0.896473 0.315779 O\n0.581795 0.836410 0.415294 O\n0.744389 0.511221 0.755517 O\n0.255611 0.488779 0.244483 O\n0.418205 0.163590 0.584705 O\n0.948236 0.103527 0.684221 O\n0.181807 0.194309 0.176102 O\n0.623884 0.194309 0.176102 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.6832717768360763,
"density_atomic": 0.07655897269204726,
"volume": 208.98922017094984,
"volume_molar": 7.86601563245057,
"formula_full": "Li2 V2 P2 O10",
"formula_reduced": "LiVPO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.6263109,
"spacegroup": 12
},
{
"id": "jvasp-119639",
"created_at": "2022-09-04T14:38:51.841113Z",
"updated_at": "2022-09-04T14:38:51.841142Z",
"structure_string": "Li2 Al2 P2 O10\n1.0\n4.911403 0.075074 -1.462992\n-1.309603 4.799401 -1.452666\n0.009067 -0.077657 6.958211\nLi Al P O\n2 2 2 10\ndirect\n0.259282 0.128716 0.745061 Li\n0.740718 0.871283 0.254938 Li\n0.000000 0.500000 0.500000 Al\n0.000000 0.500000 -0.000000 Al\n0.325491 0.135457 0.243906 P\n0.674509 0.864541 0.756094 P\n0.143861 0.180502 0.387599 O\n0.856139 0.819496 0.612400 O\n0.072514 0.428155 0.749160 O\n0.927486 0.571843 0.250839 O\n0.642931 0.255055 0.378010 O\n0.357069 0.744943 0.621989 O\n0.242047 0.256890 0.065222 O\n0.757953 0.743109 0.934777 O\n0.308045 0.817287 0.148766 O\n0.691955 0.182711 0.851233 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Al-Li-O-P",
"density": 2.933059326231326,
"density_atomic": 0.09752443240898806,
"volume": 164.06145213848387,
"volume_molar": 6.175007237924706,
"formula_full": "Li2 Al2 P2 O10",
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"spacegroup": 2
},
{
"id": "jvasp-55008",
"created_at": "2022-09-04T14:37:30.360196Z",
"updated_at": "2022-09-04T14:37:30.360213Z",
"structure_string": "K2 Ti2 P2 Se10\n1.0\n6.553757 0.005552 -0.848917\n-0.360892 6.851276 -2.741332\n0.010767 -0.008414 9.933503\nK Ti P Se\n2 2 2 10\ndirect\n0.764954 0.268117 0.536232 K\n0.235047 0.731884 0.463768 K\n0.000000 0.723927 0.000000 Ti\n0.000000 0.276073 0.000000 Ti\n0.214419 0.137942 0.275882 P\n0.785582 0.862059 0.724118 P\n0.117588 0.914417 0.828834 Se\n0.187897 0.438223 0.876443 Se\n0.660597 0.156368 0.827703 Se\n0.882413 0.085584 0.171166 Se\n0.339404 0.843633 0.172297 Se\n0.660597 0.671336 0.827703 Se\n0.812104 0.561778 0.123557 Se\n0.257722 0.257260 0.514517 Se\n0.339404 0.328665 0.172297 Se\n0.742280 0.742741 0.485483 Se\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "K-P-Se-Ti",
"density": 3.818394375842844,
"density_atomic": 0.03587775556131045,
"volume": 445.958777233377,
"volume_molar": 16.785165810355497,
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},
{
"id": "jvasp-9509",
"created_at": "2022-09-04T14:37:17.962236Z",
"updated_at": "2022-09-04T14:37:17.962262Z",
"structure_string": "Mg2 Fe2 Si2 O10\n1.0\n5.015743 -0.288344 0.107276\n-1.486464 5.163625 -0.059771\n-1.448185 -2.234944 6.155539\nMg Fe Si O\n2 2 2 10\ndirect\n0.363851 0.215928 0.779175 Mg\n0.644651 0.773924 0.249921 Mg\n0.004249 0.494920 0.514557 Fe\n0.004253 0.494923 0.014557 Fe\n0.700083 0.817515 0.757848 Si\n0.308417 0.172333 0.271262 Si\n0.703064 0.632164 0.920914 O\n0.990778 0.850864 0.668321 O\n0.305433 0.357681 0.108195 O\n0.017717 0.138981 0.360787 O\n0.597804 0.291359 0.487150 O\n0.304802 0.865653 0.134503 O\n0.410694 0.698486 0.541964 O\n0.703694 0.124192 0.894609 O\n0.898485 0.549451 0.263918 O\n0.110013 0.440393 0.765195 O\n",
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"density_atomic": 0.10174872940339567,
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"formula_full": "Mg2 Fe2 Si2 O10",
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"spacegroup": 2
},
{
"id": "jvasp-9526",
"created_at": "2022-09-04T14:37:18.819137Z",
"updated_at": "2022-09-04T14:37:18.819164Z",
"structure_string": "Zn2 Cr2 S2 F10\n1.0\n5.970665 -1.105257 0.080465\n0.614326 6.799544 1.162688\n1.889676 2.109252 6.592397\nZn Cr S F\n2 2 2 10\ndirect\n0.527563 0.347278 0.859624 Zn\n0.127411 -0.012986 0.475416 Zn\n0.043869 0.479792 0.454361 Cr\n0.029557 0.462118 -0.030769 Cr\n0.341154 0.045320 0.843124 S\n0.461595 0.144291 0.532629 S\n0.115158 0.192619 0.160724 F\n-0.073368 0.172191 0.555780 F\n0.955129 0.729019 0.772441 F\n0.187004 0.781215 0.359007 F\n0.339679 0.444040 0.344439 F\n0.706463 0.312541 0.065522 F\n0.749018 0.529373 0.560714 F\n0.358873 0.582249 0.855790 F\n0.982112 0.563906 0.178894 F\n0.080800 0.376260 0.745185 F\n",
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"elements": [
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},
{
"id": "jvasp-21137",
"created_at": "2022-09-04T14:37:30.312115Z",
"updated_at": "2022-09-04T14:37:30.312138Z",
"structure_string": "Ca4 Ti4 Si4 O20\n1.0\n0.000000 6.601762 -0.018750\n8.769483 0.000000 0.000000\n0.000000 -2.873795 -6.473185\nCa Ti Si O\n4 4 4 20\ndirect\n0.249997 0.920295 0.749911 Ca\n0.249996 0.579705 0.249911 Ca\n0.750004 0.420295 0.750088 Ca\n0.750003 0.079705 0.250088 Ca\n0.250006 0.250043 0.499903 Ti\n0.749994 0.749956 0.500096 Ti\n0.250006 0.249956 0.999903 Ti\n0.749994 0.750043 0.000096 Ti\n0.750009 0.431130 0.250011 Si\n0.249991 0.931129 0.249988 Si\n0.750009 0.068870 0.750011 Si\n0.249991 0.568870 0.749988 Si\n0.065063 0.685471 0.587946 O\n0.434917 0.814525 0.412032 O\n0.565083 0.314525 0.087968 O\n0.250000 0.179229 0.749983 O\n0.750000 0.679229 0.750016 O\n0.750000 0.820771 0.250016 O\n0.250000 0.320771 0.249983 O\n0.934937 0.185472 0.912053 O\n0.065063 0.814528 0.087946 O\n0.147241 0.037726 0.382895 O\n0.352749 0.462286 0.617075 O\n0.647251 0.962286 0.882924 O\n0.647251 0.537714 0.382925 O\n0.352749 0.037714 0.117075 O\n0.434917 0.685474 0.912032 O\n0.852758 0.537726 0.117104 O\n0.852759 0.962274 0.617104 O\n0.147242 0.462274 0.882895 O\n0.934937 0.314528 0.412053 O\n0.565083 0.185475 0.587967 O\n",
"nsites": 32,
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"density": 3.4699799211900078,
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"volume": 375.2313607236083,
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"formula_full": "Ca4 Ti4 Si4 O20",
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"spacegroup": 15
},
{
"id": "jvasp-22976",
"created_at": "2022-09-04T14:37:32.718733Z",
"updated_at": "2022-09-04T14:37:32.718759Z",
"structure_string": "Ca4 Ti4 Ge4 O20\n1.0\n0.000000 6.700561 -0.036093\n8.962680 0.000000 0.000000\n0.000000 -2.928827 -6.574523\nCa Ti Ge O\n4 4 4 20\ndirect\n0.749891 0.423789 0.754044 Ca\n0.250107 0.923789 0.745955 Ca\n0.250108 0.576211 0.245955 Ca\n0.749892 0.076211 0.254044 Ca\n0.250610 0.247483 0.990869 Ti\n0.749389 0.747483 0.509130 Ti\n0.749389 0.752517 0.009130 Ti\n0.250610 0.252517 0.490869 Ti\n0.750916 0.068259 0.751546 Ge\n0.249082 0.568259 0.748453 Ge\n0.750917 0.431741 0.251546 Ge\n0.249083 0.931741 0.248453 Ge\n0.059200 0.693274 0.575168 O\n0.438768 0.807041 0.422846 O\n0.561232 0.307041 0.077153 O\n0.249459 0.182149 0.749492 O\n0.750540 0.682149 0.750506 O\n0.750540 0.817851 0.250507 O\n0.249459 0.317851 0.249493 O\n0.940798 0.193274 0.924830 O\n0.059201 0.806726 0.075169 O\n0.142828 0.042256 0.392831 O\n0.357496 0.458744 0.605223 O\n0.642503 0.958744 0.894775 O\n0.642503 0.541256 0.394776 O\n0.357496 0.041256 0.105224 O\n0.438767 0.692959 0.922846 O\n0.857171 0.542256 0.107168 O\n0.857171 0.957744 0.607168 O\n0.142828 0.457744 0.892831 O\n0.940799 0.306726 0.424831 O\n0.561231 0.192959 0.577153 O\n",
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"elements": [
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],
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"density_atomic": 0.08085293371513125,
"volume": 395.78032026327514,
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"formula_full": "Ca4 Ti4 Ge4 O20",
"formula_reduced": "CaTiGeO5",
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"spacegroup": 14
},
{
"id": "jvasp-21390",
"created_at": "2022-09-04T14:37:30.880201Z",
"updated_at": "2022-09-04T14:37:30.880228Z",
"structure_string": "Mg4 Al4 P4 O20\n1.0\n0.000000 5.475246 0.002025\n10.410175 0.000000 0.000000\n0.000000 -1.061671 -7.084746\nMg Al P O\n4 4 4 20\ndirect\n0.884885 0.858221 0.984623 Mg\n0.615116 0.358221 0.015377 Mg\n0.115115 0.141779 0.015377 Mg\n0.384885 0.641779 0.984623 Mg\n0.441461 0.825668 0.639806 Al\n0.058540 0.325668 0.360194 Al\n0.558540 0.174332 0.360194 Al\n0.941461 0.674332 0.639806 Al\n0.934246 0.598544 0.218497 P\n0.565755 0.098544 0.781503 P\n0.434246 0.901455 0.218497 P\n0.065755 0.401456 0.781503 P\n0.609896 0.014393 0.285144 O\n0.118016 0.323384 0.609200 O\n0.381985 0.823384 0.390800 O\n0.245482 0.717793 0.731330 O\n0.254519 0.217793 0.268670 O\n0.754519 0.282207 0.268669 O\n0.745482 0.782207 0.731330 O\n0.890105 0.514393 0.714855 O\n0.109896 0.485606 0.285144 O\n0.810662 0.045552 0.889964 O\n0.561274 0.814971 0.085590 O\n0.938727 0.314971 0.914410 O\n0.438727 0.185029 0.914410 O\n0.061274 0.685028 0.085590 O\n0.618016 0.176616 0.609200 O\n0.689339 0.545551 0.110036 O\n0.189338 0.954448 0.110036 O\n0.310662 0.454448 0.889964 O\n0.390104 0.985606 0.714856 O\n0.881985 0.676615 0.390800 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Al",
"P",
"O"
],
"chemical_system": "Al-Mg-O-P",
"density": 2.669017702018968,
"density_atomic": 0.07924796105251866,
"volume": 403.7958778370737,
"volume_molar": 7.5991112957581946,
"formula_full": "Mg4 Al4 P4 O20",
"formula_reduced": "MgAlPO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 1.94739935625,
"spacegroup": 14
}
]
}