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{
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"results": [
{
"id": "jvasp-55818",
"created_at": "2022-09-04T14:38:03.508842Z",
"updated_at": "2022-09-04T14:38:03.508864Z",
"structure_string": "Mg4 V2 Bi2 O12\n1.0\n5.497880 0.000000 0.000000\n0.000000 6.697528 -3.027661\n-0.000000 -0.008761 7.350070\nMg V Bi O\n4 2 2 12\ndirect\n0.249999 0.279704 0.104100 Mg\n0.750000 0.720295 0.895899 Mg\n0.249999 0.895899 0.720295 Mg\n0.750000 0.104100 0.279705 Mg\n0.249999 0.802567 0.197433 V\n0.750000 0.197434 0.802567 V\n0.750000 0.594191 0.405810 Bi\n0.249999 0.405810 0.594192 Bi\n0.500000 0.670765 0.670765 O\n0.000000 0.329235 0.329235 O\n0.750000 0.099548 0.547970 O\n0.509423 0.884594 0.115408 O\n0.009424 0.115408 0.884593 O\n0.490576 0.115408 0.884593 O\n0.990577 0.884594 0.115408 O\n0.750000 0.452030 0.900453 O\n0.249999 0.547969 0.099546 O\n0.249999 0.900453 0.452030 O\n0.500000 0.329235 0.329235 O\n0.000000 0.670765 0.670765 O\n",
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"elements": [
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"volume": 270.49995294767194,
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"formula_full": "Mg4 V2 Bi2 O12",
"formula_reduced": "Mg2VBiO6",
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"energy_above_hull": 1.90987876,
"spacegroup": 63
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{
"id": "jvasp-22483",
"created_at": "2022-09-04T14:37:37.506477Z",
"updated_at": "2022-09-04T14:37:37.506493Z",
"structure_string": "Mg4 V4 Bi4 O20\n1.0\n0.000000 5.347766 0.010877\n11.652273 0.000000 0.000000\n0.000000 -3.078973 -7.294375\nMg V Bi O\n4 4 4 20\ndirect\n0.551926 0.078677 0.176164 Mg\n0.448076 0.921323 0.823836 Mg\n0.448075 0.578677 0.323836 Mg\n0.551926 0.421323 0.676164 Mg\n0.190596 0.350950 0.972582 V\n0.809405 0.649050 0.027418 V\n0.809406 0.850950 0.527418 V\n0.190595 0.149050 0.472582 V\n0.932999 0.402928 0.320985 Bi\n0.067003 0.597072 0.679015 Bi\n0.067002 0.902928 0.179015 Bi\n0.932999 0.097072 0.820985 Bi\n0.329931 0.285881 0.516210 O\n0.700546 0.930512 0.673536 O\n0.849070 0.175327 0.366252 O\n0.760464 0.027347 0.015963 O\n0.239538 0.972653 0.984037 O\n0.329931 0.214119 0.016209 O\n0.744654 0.572351 0.826538 O\n0.255348 0.072351 0.673463 O\n0.255348 0.427649 0.173462 O\n0.760464 0.472653 0.515963 O\n0.700545 0.569488 0.173536 O\n0.299456 0.430512 0.826464 O\n0.670070 0.785881 0.983791 O\n0.670070 0.714119 0.483791 O\n0.849070 0.324672 0.866253 O\n0.150931 0.824672 0.633748 O\n0.299456 0.069488 0.326464 O\n0.744653 0.927649 0.326538 O\n0.239537 0.527347 0.484037 O\n0.150931 0.675327 0.133747 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 5.326959685305169,
"density_atomic": 0.0704614959289362,
"volume": 454.1487457529078,
"volume_molar": 8.546711477817073,
"formula_full": "Mg4 V4 Bi4 O20",
"formula_reduced": "MgVBiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.10077813125,
"spacegroup": 14
},
{
"id": "jvasp-107546",
"created_at": "2022-09-04T14:36:58.651683Z",
"updated_at": "2022-09-04T14:36:58.651719Z",
"structure_string": "Mg1 Ti2 Zn1 O6\n1.0\n4.515009 -0.002754 3.157940\n1.643495 4.205263 3.157940\n-0.004035 -0.002754 5.509798\nMg Ti Zn O\n1 2 1 6\ndirect\n0.354882 0.354883 0.354882 Mg\n0.144280 0.144280 0.144280 Ti\n0.853903 0.853904 0.853903 Ti\n0.638307 0.638308 0.638307 Zn\n0.955688 0.223636 0.563588 O\n0.223634 0.563589 0.955689 O\n0.563589 0.955688 0.223634 O\n0.055597 0.771816 0.438305 O\n0.771816 0.438306 0.055596 O\n0.438305 0.055597 0.771816 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Zn",
"O"
],
"chemical_system": "Mg-O-Ti-Zn",
"density": 4.462977105907724,
"density_atomic": 0.0954955094140148,
"volume": 104.71696586952196,
"volume_molar": 6.306203084263769,
"formula_full": "Mg1 Ti2 Zn1 O6",
"formula_reduced": "MgTi2ZnO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.067553711666667,
"spacegroup": 146
},
{
"id": "jvasp-21295",
"created_at": "2022-09-04T14:37:06.300231Z",
"updated_at": "2022-09-04T14:37:06.300259Z",
"structure_string": "Mg2 Ti2 Si4 O12\n1.0\n4.822602 -0.148801 0.834201\n0.949118 6.494256 0.618247\n-0.281122 0.077714 6.585845\nMg Ti Si O\n2 2 4 12\ndirect\n0.750000 0.275612 0.724388 Mg\n0.250001 0.724388 0.275614 Mg\n0.249999 0.069927 0.930074 Ti\n0.749999 0.930075 0.069927 Ti\n0.287894 0.209979 0.402044 Si\n0.212105 0.597956 0.790022 Si\n0.787894 0.402044 0.209979 Si\n0.712106 0.790021 0.597957 Si\n0.648066 0.966588 0.760664 O\n0.851934 0.239336 0.033412 O\n0.631347 0.623672 0.146847 O\n0.868652 0.853155 0.376329 O\n0.368653 0.376327 0.853154 O\n-0.092718 0.582829 0.700665 O\n0.092718 0.417171 0.299336 O\n0.407283 0.700664 0.582831 O\n0.351933 0.033412 0.239337 O\n0.592718 0.299337 0.417170 O\n0.131348 0.146845 0.623672 O\n0.148067 0.760664 0.966589 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"Ti",
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"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 3.572136966734214,
"density_atomic": 0.09589002928200278,
"volume": 208.57225876094003,
"volume_molar": 6.28025750444762,
"formula_full": "Mg2 Ti2 Si4 O12",
"formula_reduced": "MgTi(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-9481",
"created_at": "2022-09-04T14:38:31.431737Z",
"updated_at": "2022-09-04T14:38:31.431761Z",
"structure_string": "Mg2 Ti2 Si2 O10\n1.0\n5.426538 -0.149801 -0.021864\n-1.503961 4.905376 0.050567\n-1.810474 -2.078394 6.465508\nMg Ti Si O\n2 2 2 10\ndirect\n0.275543 0.153269 0.707732 Mg\n0.691585 0.852217 0.215920 Mg\n0.994697 0.512506 0.502148 Ti\n0.005262 0.492056 0.005718 Ti\n0.675684 0.807663 0.772867 Si\n0.332514 0.193540 0.255626 Si\n0.633659 0.519518 0.854211 O\n0.879224 0.807545 0.632694 O\n0.358619 0.474403 0.170012 O\n0.146819 0.204149 0.410829 O\n0.630385 0.191550 0.387168 O\n0.217985 0.898981 0.059278 O\n0.382374 0.810735 0.635713 O\n0.791786 0.079961 0.988106 O\n0.928338 0.614188 0.264874 O\n0.054194 0.389717 0.759070 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 3.501396426283535,
"density_atomic": 0.09358280494712641,
"volume": 170.97157975805365,
"volume_molar": 6.4350932453910366,
"formula_full": "Mg2 Ti2 Si2 O10",
"formula_reduced": "MgTiSiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.262227935416666,
"spacegroup": 1
},
{
"id": "jvasp-122000",
"created_at": "2022-09-04T14:38:50.938987Z",
"updated_at": "2022-09-04T14:38:50.939016Z",
"structure_string": "Mg2 Ti2 Si4 O12\n1.0\n6.485285 0.129100 1.095134\n0.353517 6.476930 1.095134\n-0.189773 -0.183314 4.875072\nMg Ti Si O\n2 2 4 12\ndirect\n0.723855 0.276146 0.749999 Mg\n0.276146 0.723855 0.249999 Mg\n0.930123 0.069878 0.249999 Ti\n0.069879 0.930122 0.749999 Ti\n0.402130 0.209954 0.287907 Si\n0.790047 0.597871 0.212091 Si\n0.209954 0.402130 0.787907 Si\n0.597872 0.790047 0.712090 Si\n0.760455 0.966568 0.648059 O\n0.033433 0.239546 0.851939 O\n0.146545 0.623686 0.631320 O\n0.376315 0.853456 0.868677 O\n0.853456 0.376314 0.368677 O\n0.700630 0.582354 0.906892 O\n0.299371 0.417646 0.093105 O\n0.582355 0.700630 0.406893 O\n0.239546 0.033432 0.351939 O\n0.417647 0.299371 0.593105 O\n0.623686 0.146545 0.131321 O\n0.966569 0.760454 0.148059 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
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"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 3.5974642143710613,
"density_atomic": 0.09656991097191182,
"volume": 207.10384630899338,
"volume_molar": 6.236042572050823,
"formula_full": "Mg2 Ti2 Si4 O12",
"formula_reduced": "MgTi(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.5557875583333334,
"spacegroup": 15
},
{
"id": "jvasp-49667",
"created_at": "2022-09-04T14:37:13.501053Z",
"updated_at": "2022-09-04T14:37:13.501085Z",
"structure_string": "Mg4 Ti2 Sb2 O12\n1.0\n0.000000 5.240597 -0.004917\n7.744675 0.000000 0.000000\n0.000000 -0.128570 -5.392259\nMg Ti Sb O\n4 2 2 12\ndirect\n0.491179 0.750000 0.440024 Mg\n0.508821 0.250000 0.559976 Mg\n0.993788 0.750000 0.962771 Mg\n0.006212 0.250000 0.037230 Mg\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.339845 0.570407 0.683484 O\n0.628650 0.750000 0.075342 O\n0.660156 0.070407 0.316517 O\n0.134238 0.250000 0.418033 O\n0.185017 0.928696 0.172060 O\n0.814984 0.071303 0.827941 O\n0.185017 0.571303 0.172060 O\n0.339845 0.929592 0.683484 O\n0.865762 0.750000 0.581967 O\n0.660156 0.429592 0.316517 O\n0.814984 0.428697 0.827941 O\n0.371350 0.250000 0.924659 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ti",
"Sb",
"O"
],
"chemical_system": "Mg-O-Sb-Ti",
"density": 4.768337825720158,
"density_atomic": 0.09138303435485419,
"volume": 218.85900529782108,
"volume_molar": 6.589998682485321,
"formula_full": "Mg4 Ti2 Sb2 O12",
"formula_reduced": "Mg2TiSbO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.9289663533333337,
"spacegroup": 11
},
{
"id": "jvasp-9482",
"created_at": "2022-09-04T14:38:30.958896Z",
"updated_at": "2022-09-04T14:38:30.958912Z",
"structure_string": "Mg2 Ti2 P2 O10\n1.0\n5.106329 -0.181184 0.048630\n-1.281940 5.326405 -0.011315\n-1.464244 -2.053285 6.478461\nMg Ti P O\n2 2 2 10\ndirect\n0.346711 0.226702 0.804002 Mg\n0.678073 0.852732 0.325331 Mg\n0.011469 0.503663 0.500140 Ti\n-0.011686 0.496082 0.008141 Ti\n0.692410 0.831929 0.744603 P\n0.311313 0.143980 0.253215 P\n0.671773 0.625189 0.863000 O\n0.972874 0.882648 0.676588 O\n0.299730 0.314213 0.103727 O\n0.051094 0.136221 0.340469 O\n0.582551 0.242218 0.433996 O\n0.312261 0.863874 0.135681 O\n0.451321 0.731979 0.540218 O\n0.675911 0.098167 0.876123 O\n0.874855 0.586741 0.256492 O\n0.097271 0.433666 0.754748 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Ti",
"P",
"O"
],
"chemical_system": "Mg-O-P-Ti",
"density": 3.4739301796025743,
"density_atomic": 0.09138443173291647,
"volume": 175.08452694395686,
"volume_molar": 6.589897913465755,
"formula_full": "Mg2 Ti2 P2 O10",
"formula_reduced": "MgTiPO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.278112547916667,
"spacegroup": 1
},
{
"id": "jvasp-99358",
"created_at": "2022-09-04T14:36:07.513679Z",
"updated_at": "2022-09-04T14:36:07.513705Z",
"structure_string": "Mg2 Ti4 P4 O20\n1.0\n7.406678 -0.059884 0.000000\n-3.749494 6.435233 0.000000\n0.000000 0.000000 7.421734\nMg Ti P O\n2 4 4 20\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500000 0.500000 Mg\n0.024666 0.292066 0.722330 Ti\n0.975335 0.707935 0.277669 Ti\n0.524667 0.792066 0.777669 Ti\n0.475334 0.207934 0.222331 Ti\n0.750266 0.994368 0.376472 P\n0.250266 0.494368 0.123527 P\n0.249735 0.005632 0.623527 P\n0.749735 0.505633 0.876472 P\n0.097749 0.313961 0.998006 O\n0.369548 0.927265 0.736681 O\n0.902252 0.686039 0.001994 O\n0.228678 -0.003154 0.161322 O\n0.869548 0.427266 0.763318 O\n0.919241 0.176899 0.489710 O\n0.728678 0.496846 0.338677 O\n0.580760 0.323102 0.989709 O\n0.771323 0.003155 0.838677 O\n0.630453 0.072735 0.263318 O\n0.597749 0.813961 0.501993 O\n0.852943 0.911619 0.246412 O\n0.402252 0.186039 0.498006 O\n0.352942 0.411619 0.253588 O\n0.080760 0.823101 0.510290 O\n0.147058 0.088381 0.753588 O\n0.647059 0.588381 0.746411 O\n0.130453 0.572734 0.236682 O\n0.271323 0.503154 0.661322 O\n0.419241 0.676899 0.010290 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"P",
"O"
],
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"density": 3.2258045841662546,
"density_atomic": 0.08520770005961985,
"volume": 352.0808562959567,
"volume_molar": 7.067601585051945,
"formula_full": "Mg2 Ti4 P4 O20",
"formula_reduced": "MgTi2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy_above_hull": 2.8635067811111115,
"spacegroup": 14
},
{
"id": "jvasp-117395",
"created_at": "2022-09-04T14:38:49.813823Z",
"updated_at": "2022-09-04T14:38:49.813849Z",
"structure_string": "Mg2 Ti1 Mn3 S8\n1.0\n6.313812 0.006439 3.637580\n2.101402 5.954444 3.637077\n0.010133 0.008691 7.289411\nMg Ti Mn S\n2 1 3 8\ndirect\n0.872473 0.872437 0.872207 Mg\n0.127534 0.127558 0.127793 Mg\n0.500001 0.500004 0.499994 Ti\n0.499997 0.499999 0.000001 Mn\n0.999996 0.499994 0.500008 Mn\n0.500003 0.000002 0.499999 Mn\n0.736950 0.736982 0.736682 S\n0.261415 0.261527 0.719491 S\n0.261469 0.719275 0.261584 S\n0.719230 0.261456 0.261622 S\n0.738522 0.280721 0.738421 S\n0.280774 0.738548 0.738371 S\n0.263046 0.263016 0.263325 S\n0.738589 0.738473 0.280510 S\n",
"nsites": 14,
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"elements": [
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"Mn",
"S"
],
"chemical_system": "Mg-Mn-S-Ti",
"density": 3.142754958147125,
"density_atomic": 0.05117031296394678,
"volume": 273.5961378595441,
"volume_molar": 11.76881752558957,
"formula_full": "Mg2 Ti1 Mn3 S8",
"formula_reduced": "Mg2TiMn3S8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.575171296962233,
"spacegroup": 166
},
{
"id": "jvasp-58164",
"created_at": "2022-09-04T14:36:32.170892Z",
"updated_at": "2022-09-04T14:36:32.170915Z",
"structure_string": "Mg4 Ti2 Ir2 O12\n1.0\n0.000000 5.142560 0.011432\n5.312342 0.000000 0.000000\n0.000000 -5.113236 -7.516085\nMg Ti Ir O\n4 2 2 12\ndirect\n0.247860 0.945291 0.253351 Mg\n0.752140 0.445291 0.246650 Mg\n0.247860 0.554708 0.753351 Mg\n0.752140 0.054709 0.746650 Mg\n0.000000 0.500000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.102656 0.812627 0.928353 O\n0.256863 0.321511 0.937153 O\n0.897344 0.312627 0.571648 O\n0.622471 0.069586 0.252337 O\n0.377529 0.930413 0.747664 O\n0.897344 0.187373 0.071648 O\n0.743137 0.678489 0.062848 O\n0.256863 0.178489 0.437152 O\n0.743137 0.821511 0.562849 O\n0.622471 0.430413 0.752337 O\n0.102657 0.687372 0.428353 O\n0.377529 0.569586 0.247664 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ir",
"O"
],
"chemical_system": "Ir-Mg-O-Ti",
"density": 6.2314721623712135,
"density_atomic": 0.097550660262875,
"volume": 205.02167741463694,
"volume_molar": 6.173347001211283,
"formula_full": "Mg4 Ti2 Ir2 O12",
"formula_reduced": "Mg2TiIrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.304284853333333,
"spacegroup": 14
},
{
"id": "jvasp-30750",
"created_at": "2022-09-04T14:38:01.290150Z",
"updated_at": "2022-09-04T14:38:01.290171Z",
"structure_string": "Mg4 Ti4 Ge8 O24\n1.0\n5.119917 0.000000 -1.575384\n0.000000 8.484471 0.000000\n-0.206084 0.000000 12.049148\nMg Ti Ge O\n4 4 8 24\ndirect\n0.411672 0.457705 0.257713 Mg\n0.088329 0.957705 0.742287 Mg\n0.588329 0.542295 0.742288 Mg\n0.911672 0.042295 0.257713 Mg\n0.917550 0.656235 0.275185 Ti\n0.582451 0.156235 0.724816 Ti\n0.082451 0.343765 0.724816 Ti\n0.417550 0.843765 0.275184 Ti\n0.714154 0.150381 0.469183 Ge\n0.785848 0.650381 0.530818 Ge\n0.214153 0.349619 0.469183 Ge\n0.285848 0.849619 0.530818 Ge\n0.230542 0.647338 0.925530 Ge\n0.730543 0.852662 0.925530 Ge\n0.769459 0.352662 0.074471 Ge\n0.269459 0.147338 0.074471 Ge\n0.216071 0.003490 0.194892 O\n0.144471 0.851405 0.377882 O\n0.355531 0.351405 0.622119 O\n0.309191 0.164226 0.789687 O\n0.190810 0.664226 0.210313 O\n0.690811 0.835773 0.210313 O\n0.809191 0.335773 0.789688 O\n0.716071 0.496510 0.194893 O\n0.783930 -0.003490 0.805108 O\n0.283930 0.503490 0.805108 O\n0.133662 0.537285 0.411356 O\n0.965941 0.203911 0.403262 O\n0.866339 0.462715 0.588645 O\n0.633662 0.962715 0.411356 O\n0.638837 0.183401 0.153737 O\n0.861165 0.683401 0.846264 O\n0.361165 0.816598 0.846264 O\n0.138836 0.316599 0.153737 O\n0.644471 0.648595 0.377882 O\n0.534061 0.703911 0.596739 O\n0.034060 0.796089 0.596739 O\n0.465941 0.296089 0.403261 O\n0.366339 0.037285 0.588645 O\n0.855531 0.148595 0.622119 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Ge",
"O"
],
"chemical_system": "Ge-Mg-O-Ti",
"density": 3.998735966271415,
"density_atomic": 0.0768258854066026,
"volume": 520.6578458328097,
"volume_molar": 7.838687088508898,
"formula_full": "Mg4 Ti4 Ge8 O24",
"formula_reduced": "MgTi(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.0470680283333333,
"spacegroup": 14
}
]
}