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{
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{
"id": "jvasp-112601",
"created_at": "2022-09-04T14:38:41.692268Z",
"updated_at": "2022-09-04T14:38:41.692288Z",
"structure_string": "Ca2 Al2 Si2 O10\n1.0\n5.252067 -0.002593 1.227906\n-1.901257 4.895860 1.227906\n0.020643 0.030146 6.975509\nCa Al Si O\n2 2 2 10\ndirect\n0.673158 0.326843 0.750001 Ca\n0.326842 0.673158 0.250001 Ca\n-0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.316054 0.683947 0.750001 Si\n0.683946 0.316055 0.250001 Si\n0.938195 0.061807 0.750000 O\n0.061805 0.938195 0.250001 O\n0.307131 0.884321 0.893776 O\n0.692869 0.115681 0.106225 O\n0.115680 0.692869 0.606225 O\n0.884320 0.307132 0.393776 O\n0.632136 0.757262 0.600988 O\n0.367864 0.242740 0.399013 O\n0.242739 0.367865 0.899013 O\n0.757261 0.632137 0.100988 O\n",
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"elements": [
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],
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"volume": 178.9406026870711,
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"formula_full": "Ca2 Al2 Si2 O10",
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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",
"nsites": 16,
"nelements": 4,
"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-Mg-O-Si",
"density": 3.9754172278775357,
"density_atomic": 0.10174872940339567,
"volume": 157.25012089896455,
"volume_molar": 5.918639766128639,
"formula_full": "Mg2 Fe2 Si2 O10",
"formula_reduced": "MgFeSiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.29657758125,
"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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],
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"density": 3.818394375842844,
"density_atomic": 0.03587775556131045,
"volume": 445.958777233377,
"volume_molar": 16.785165810355497,
"formula_full": "K2 Ti2 P2 Se10",
"formula_reduced": "KTiPSe5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 1.7716860833333334,
"spacegroup": 12
},
{
"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,
"nelements": 4,
"elements": [
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"O"
],
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"density": 3.4699799211900078,
"density_atomic": 0.08528071837676404,
"volume": 375.2313607236083,
"volume_molar": 7.061550224512202,
"formula_full": "Ca4 Ti4 Si4 O20",
"formula_reduced": "CaTiSiO5",
"formula_anonymous": "ABCD5",
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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",
"nsites": 32,
"nelements": 4,
"elements": [
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"Ti",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-O-Ti",
"density": 4.037551027853174,
"density_atomic": 0.08085293371513125,
"volume": 395.78032026327514,
"volume_molar": 7.448264995822885,
"formula_full": "Ca4 Ti4 Ge4 O20",
"formula_reduced": "CaTiGeO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 14
},
{
"id": "jvasp-9519",
"created_at": "2022-09-04T14:37:19.130169Z",
"updated_at": "2022-09-04T14:37:19.130197Z",
"structure_string": "Mg2 Si2 Ni2 O10\n1.0\n4.978610 -0.295159 0.155775\n-1.553098 5.162724 -0.038385\n-1.386975 -2.292177 6.116210\nMg Si Ni O\n2 2 2 10\ndirect\n0.869583 0.720546 0.246794 Mg\n0.136159 0.284098 0.739040 Mg\n0.196966 0.322670 0.236452 Si\n0.808776 0.681979 0.749395 Si\n0.502874 0.002325 0.492926 Ni\n0.502875 0.002330 0.992926 Ni\n0.490473 0.355341 0.142907 O\n0.202439 0.140389 0.401284 O\n0.515269 0.649310 0.842938 O\n0.803304 0.864261 0.584560 O\n0.802438 0.373114 0.615706 O\n0.092128 0.793900 0.970175 O\n0.203305 0.631538 0.370138 O\n0.913614 0.210743 0.015670 O\n0.374609 0.050729 0.740170 O\n0.631140 0.953925 0.245679 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Ni-O-Si",
"density": 4.077883961221881,
"density_atomic": 0.10281547229853379,
"volume": 155.61860138659472,
"volume_molar": 5.857232015152528,
"formula_full": "Mg2 Si2 Ni2 O10",
"formula_reduced": "MgSiNiO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"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,
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"elements": [
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],
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"density": 2.669017702018968,
"density_atomic": 0.07924796105251866,
"volume": 403.7958778370737,
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"formula_full": "Mg4 Al4 P4 O20",
"formula_reduced": "MgAlPO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 14
},
{
"id": "jvasp-8428",
"created_at": "2022-09-04T14:37:18.150686Z",
"updated_at": "2022-09-04T14:37:18.150705Z",
"structure_string": "Ba1 Cu1 W1 O5\n1.0\n3.830790 0.000000 0.000000\n-0.000000 3.830790 0.000000\n-0.000000 0.000000 7.991873\nBa Cu W O\n1 1 1 5\ndirect\n0.000000 0.000000 0.047611 Ba\n0.500000 0.500000 0.301342 Cu\n0.500000 0.500000 0.670742 W\n0.000000 0.500000 0.643825 O\n0.500000 0.000000 0.643825 O\n0.000000 0.500000 0.260885 O\n0.500000 0.000000 0.260885 O\n0.500000 0.500000 0.894730 O\n",
"nsites": 8,
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],
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"density_atomic": 0.068212618781141,
"volume": 117.28035285770014,
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"formula_full": "Ba1 Cu1 W1 O5",
"formula_reduced": "BaCuWO5",
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"spacegroup": 99
},
{
"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",
"nsites": 16,
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"elements": [
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"F"
],
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"density": 3.1949540350925094,
"density_atomic": 0.06296423590706764,
"volume": 254.11250957790193,
"volume_molar": 9.564383134718586,
"formula_full": "Zn2 Cr2 S2 F10",
"formula_reduced": "ZnCrSF5",
"formula_anonymous": "ABCD5",
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"spacegroup": 1
},
{
"id": "jvasp-9981",
"created_at": "2022-09-04T14:37:14.190323Z",
"updated_at": "2022-09-04T14:37:14.190342Z",
"structure_string": "Na2 Ge2 Sb2 O10\n1.0\n5.459699 -0.019285 -1.412125\n-1.973141 5.090717 -1.412125\n0.007782 0.011319 7.304916\nNa Ge Sb O\n2 2 2 10\ndirect\n0.334646 0.665355 0.750000 Na\n0.665355 0.334647 0.250000 Na\n0.313456 0.686545 0.250000 Ge\n0.686544 0.313457 0.750000 Ge\n-0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.081531 0.918470 0.750000 O\n0.918470 0.081532 0.250000 O\n0.087325 0.684305 0.382427 O\n0.315696 0.912676 0.117572 O\n0.912675 0.315696 0.617573 O\n0.684305 0.087326 0.882427 O\n0.373400 0.246215 0.573783 O\n0.753786 0.626601 0.926217 O\n0.626601 0.753787 0.426217 O\n0.246215 0.373400 0.073782 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.866965277880091,
"density_atomic": 0.0788456058311302,
"volume": 202.92823970772005,
"volume_molar": 7.637890148118196,
"formula_full": "Na2 Ge2 Sb2 O10",
"formula_reduced": "NaGeSbO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 15
},
{
"id": "jvasp-98119",
"created_at": "2022-09-04T14:36:21.033199Z",
"updated_at": "2022-09-04T14:36:21.033224Z",
"structure_string": "Mn4 Fe4 Bi4 O20\n1.0\n5.705788 0.000000 0.000000\n0.000000 7.490059 -0.000000\n0.000000 -0.000000 8.593952\nMn Fe Bi O\n4 4 4 20\ndirect\n0.500000 0.902478 0.148289 Mn\n0.500000 0.597523 0.648289 Mn\n0.500000 0.402478 0.351711 Mn\n0.500000 0.097523 0.851711 Mn\n0.735426 0.500000 0.000000 Fe\n0.264574 0.500000 0.000000 Fe\n0.735426 0.000000 0.500000 Fe\n0.264574 0.000000 0.500000 Fe\n0.000000 0.652294 0.330419 Bi\n0.000000 0.152294 0.169581 Bi\n0.000000 0.847706 0.830419 Bi\n0.000000 0.347706 0.669581 Bi\n0.000000 0.653362 0.052533 O\n0.718709 0.500000 0.500000 O\n0.500000 0.155779 0.431271 O\n0.500000 0.844221 0.568729 O\n0.281291 0.000000 0.000000 O\n0.256218 0.605559 0.796174 O\n0.743783 0.894441 0.296174 O\n0.743783 0.394441 0.203826 O\n0.256218 0.105559 0.703825 O\n0.718709 0.000000 0.000000 O\n0.281291 0.500000 0.500000 O\n0.500000 0.344221 0.931271 O\n0.743783 0.105559 0.703825 O\n0.743783 0.605559 0.796174 O\n0.256218 0.394441 0.203826 O\n0.256218 0.894441 0.296174 O\n0.000000 0.153362 0.447467 O\n0.500000 0.655779 0.068729 O\n0.000000 0.846638 0.552533 O\n0.000000 0.346638 0.947467 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 7.229614078536108,
"density_atomic": 0.08712768695555731,
"volume": 367.27705185520165,
"volume_molar": 6.91185657559326,
"formula_full": "Mn4 Fe4 Bi4 O20",
"formula_reduced": "MnFeBiO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 55
},
{
"id": "jvasp-8410",
"created_at": "2022-09-04T14:37:05.831016Z",
"updated_at": "2022-09-04T14:37:05.831026Z",
"structure_string": "Ba1 Ta1 Cu1 O5\n1.0\n3.811819 0.000000 0.000000\n0.000000 3.811819 0.000000\n0.000000 -0.000000 8.608139\nBa Ta Cu O\n1 1 1 5\ndirect\n0.000000 0.000000 0.974581 Ba\n0.500000 0.500000 0.301603 Ta\n0.500000 0.500000 0.713319 Cu\n0.500000 0.000000 0.345461 O\n0.000000 0.500000 0.345461 O\n0.500000 0.000000 0.755456 O\n0.000000 0.500000 0.755456 O\n0.500000 0.500000 0.084812 O\n",
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],
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"volume": 125.07595054106301,
"volume_molar": 9.415312248113496,
"formula_full": "Ba1 Ta1 Cu1 O5",
"formula_reduced": "BaTaCuO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.3669166399999995,
"spacegroup": 99
}
]
}