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{
"id": "jvasp-119549",
"created_at": "2022-09-04T14:38:35.386989Z",
"updated_at": "2022-09-04T14:38:35.387016Z",
"structure_string": "Li1 V1 Cr1 P4 O14\n1.0\n4.576259 -0.005905 -1.461799\n-0.104196 7.938473 -0.034037\n-0.052974 -0.009015 6.939679\nLi V Cr P O\n1 1 1 4 14\ndirect\n0.838735 0.369713 0.321587 Li\n0.221380 0.507757 0.730432 V\n0.785987 0.999245 0.272798 Cr\n0.402046 0.176759 0.515347 P\n0.204836 0.780934 0.090522 P\n0.779552 0.277403 0.908480 P\n0.606330 0.686465 0.482326 P\n0.837647 0.547972 0.515207 O\n0.730977 0.862422 0.488354 O\n0.616495 0.188586 0.391983 O\n0.394424 0.936506 0.093845 O\n0.390582 0.645365 0.257974 O\n0.588490 0.141698 0.749262 O\n0.258567 0.350387 0.514494 O\n0.424527 0.670969 0.628423 O\n0.880139 0.190796 0.112420 O\n0.181070 0.034508 0.458399 O\n0.130164 0.676789 0.894026 O\n0.037085 0.330703 0.835669 O\n0.590575 0.430396 0.921187 O\n0.924373 0.816601 0.140096 O\n",
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"formula_full": "Li1 V1 Cr1 P4 O14",
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{
"id": "jvasp-11955",
"created_at": "2022-09-04T14:36:47.983594Z",
"updated_at": "2022-09-04T14:36:47.983617Z",
"structure_string": "Nb2 Ni6\n1.0\n4.264577 -0.000000 0.000000\n0.000000 4.563630 0.000000\n0.000000 0.000000 5.125474\nNb Ni\n2 6\ndirect\n0.250000 0.348541 0.749999 Nb\n0.750000 0.651459 0.250000 Nb\n0.250000 0.317589 0.250000 Ni\n0.750000 0.682411 0.749999 Ni\n0.750000 0.159201 0.499642 Ni\n0.250000 0.840799 0.500358 Ni\n0.250000 0.840799 0.999641 Ni\n0.750000 0.159201 0.000358 Ni\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"chemical_system": "Nb-Ni",
"density": 8.955488587470878,
"density_atomic": 0.08019911308134506,
"volume": 99.7517265793911,
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"formula_full": "Nb2 Ni6",
"formula_reduced": "NbNi3",
"formula_anonymous": "AB3",
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"spacegroup": 59
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{
"id": "jvasp-119550",
"created_at": "2022-09-04T14:38:51.334850Z",
"updated_at": "2022-09-04T14:38:51.334878Z",
"structure_string": "Li4 V2 C4 O12\n1.0\n4.975093 -0.043298 -1.524932\n-2.455224 5.610883 0.721330\n-0.077006 0.067218 8.691316\nLi V C O\n4 2 4 12\ndirect\n0.209997 0.466147 0.162464 Li\n0.798500 0.966208 0.337783 Li\n0.499620 0.045433 0.662341 Li\n0.588216 0.545606 0.837709 Li\n0.864096 0.506201 0.500225 V\n0.113826 0.005781 0.000207 V\n0.844337 0.604823 0.202396 C\n0.392146 0.104965 0.298143 C\n-0.004462 0.907098 0.702422 C\n0.042854 0.406891 0.798159 C\n0.784333 0.904694 0.755202 O\n0.965443 0.866035 0.554304 O\n0.246923 0.950932 0.809953 O\n0.187150 0.450692 0.691225 O\n0.551304 0.146433 0.446384 O\n0.492486 0.061280 0.191127 O\n0.129921 0.106798 0.244665 O\n0.855103 0.645882 0.054238 O\n0.051978 0.561078 0.309863 O\n0.160216 0.365281 0.946424 O\n0.635609 0.607140 0.255291 O\n0.778800 0.405060 0.744565 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.5467107472777193,
"density_atomic": 0.09126918962619478,
"volume": 241.04519926279562,
"volume_molar": 6.598218724921834,
"formula_full": "Li4 V2 C4 O12",
"formula_reduced": "Li2V(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 3.3881932,
"spacegroup": 43
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{
"id": "jvasp-119553",
"created_at": "2022-09-04T14:38:51.306909Z",
"updated_at": "2022-09-04T14:38:51.306933Z",
"structure_string": "Li2 Mn2 P4 O14\n1.0\n4.790584 -0.131475 -0.290517\n-1.811595 6.407262 -0.310643\n0.034837 -0.003621 8.033863\nLi Mn P O\n2 2 4 14\ndirect\n0.436778 0.522841 0.931233 Li\n0.060875 0.972962 0.441364 Li\n0.508541 0.500922 0.497709 Mn\n0.009818 0.007000 -0.000850 Mn\n0.564798 0.160435 0.763169 P\n0.125446 0.739863 0.695132 P\n0.890853 0.269392 0.300002 P\n0.450120 0.841815 0.230006 P\n0.192662 0.933315 0.201839 O\n0.696248 0.411462 0.316415 O\n0.359710 0.671967 0.352626 O\n0.700852 0.029273 0.338966 O\n0.141664 0.286460 0.434150 O\n0.879218 0.715568 0.557907 O\n0.815656 0.069895 0.803487 O\n0.660505 0.335648 0.645431 O\n0.319459 0.592782 0.687437 O\n0.977862 0.259749 0.119949 O\n0.038148 0.751732 0.874743 O\n0.416251 0.219583 0.912161 O\n0.322717 0.972142 0.648499 O\n0.580733 0.785874 0.073765 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.200053129056637,
"density_atomic": 0.08989091034128717,
"volume": 244.74109691928808,
"volume_molar": 6.699387888203432,
"formula_full": "Li2 Mn2 P4 O14",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
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"spacegroup": 1
},
{
"id": "jvasp-119554",
"created_at": "2022-09-04T14:38:51.602334Z",
"updated_at": "2022-09-04T14:38:51.602356Z",
"structure_string": "Ti2 Co6 O16\n1.0\n5.612082 -0.000000 0.000000\n-2.806041 4.860205 0.000000\n-0.000000 -0.000000 8.873403\nTi Co O\n2 6 16\ndirect\n0.333334 0.666667 0.494677 Ti\n0.666667 0.333334 0.994677 Ti\n0.167488 0.832514 0.213541 Co\n0.167487 0.334975 0.213541 Co\n0.665026 0.832514 0.213541 Co\n0.334974 0.167487 0.713540 Co\n0.832513 0.665026 0.713540 Co\n0.832513 0.167487 0.713540 Co\n0.836838 0.673676 0.101339 O\n0.666667 0.333334 0.605522 O\n0.517283 0.034567 0.832085 O\n0.517284 0.482717 0.832085 O\n0.673676 0.836839 0.601339 O\n0.326325 0.163162 0.101339 O\n0.482717 0.517284 0.332085 O\n0.000000 0.000000 0.316737 O\n0.163162 0.326325 0.601339 O\n0.000000 0.000000 0.816736 O\n0.965433 0.482717 0.832085 O\n0.333334 0.666667 0.105522 O\n0.034567 0.517284 0.332085 O\n0.163162 0.836839 0.601339 O\n0.482717 0.965434 0.332085 O\n0.836838 0.163162 0.101339 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-O-Ti",
"density": 4.839145634486823,
"density_atomic": 0.09916135204416329,
"volume": 242.0297777839008,
"volume_molar": 6.073072458025715,
"formula_full": "Ti2 Co6 O16",
"formula_reduced": "TiCo3O8",
"formula_anonymous": "AB3C8",
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"spacegroup": 186
},
{
"id": "jvasp-119555",
"created_at": "2022-09-04T14:38:51.946909Z",
"updated_at": "2022-09-04T14:38:51.946937Z",
"structure_string": "Sr2 Ca2 I8\n1.0\n8.447022 0.001278 2.952513\n-4.387901 7.217930 2.952513\n0.004215 0.007497 7.573591\nSr Ca I\n2 2 8\ndirect\n0.636272 0.363729 0.749999 Sr\n0.363729 0.636272 0.249999 Sr\n0.001515 0.998485 0.249999 Ca\n0.998486 0.001515 0.749999 Ca\n0.640033 0.761124 0.730340 I\n0.941489 0.297644 0.411037 I\n0.297644 0.941489 0.911037 I\n0.238877 0.359968 0.769658 I\n0.761124 0.640032 0.230340 I\n0.702357 0.058511 0.088962 I\n0.058512 0.702357 0.588961 I\n0.359968 0.238877 0.269659 I\n",
"nsites": 12,
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"elements": [
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"I"
],
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"density": 4.572592519669107,
"density_atomic": 0.026006082959317712,
"volume": 461.43050526955744,
"volume_molar": 23.156662114093308,
"formula_full": "Sr2 Ca2 I8",
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"spacegroup": 15
},
{
"id": "jvasp-119556",
"created_at": "2022-09-04T14:38:35.442503Z",
"updated_at": "2022-09-04T14:38:35.442531Z",
"structure_string": "Ba4 Ga4 Ge4\n1.0\n4.384746 0.000000 0.000000\n-2.192373 3.797301 0.000000\n-0.000000 -0.000000 20.461222\nBa Ga Ge\n4 4 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333334 0.666666 0.359916 Ga\n0.666667 0.333333 0.640084 Ga\n0.666667 0.333333 0.859916 Ga\n0.333334 0.666666 0.140084 Ga\n0.333334 0.666666 0.886914 Ge\n0.666667 0.333333 0.113086 Ge\n0.666667 0.333333 0.386914 Ge\n0.333334 0.666666 0.613086 Ge\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.45299370213931,
"density_atomic": 0.03522331400732037,
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"formula_full": "Ba4 Ga4 Ge4",
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"formula_anonymous": "ABC",
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{
"id": "jvasp-119557",
"created_at": "2022-09-04T14:38:51.620415Z",
"updated_at": "2022-09-04T14:38:51.620437Z",
"structure_string": "Er4 Ga4 Ir4\n1.0\n4.276447 0.000000 0.000000\n0.000000 6.770063 0.000000\n-0.000000 0.000000 7.787739\nEr Ga Ir\n4 4 4\ndirect\n0.250000 0.974526 0.313565 Er\n0.250000 0.474526 0.186435 Er\n0.750001 0.025473 0.686435 Er\n0.750001 0.525473 0.813565 Er\n0.250000 0.344919 0.567994 Ga\n0.250000 0.844919 0.932007 Ga\n0.750001 0.655081 0.432007 Ga\n0.750001 0.155081 0.067994 Ga\n0.250000 0.233419 0.887232 Ir\n0.250000 0.733419 0.612768 Ir\n0.750001 0.766580 0.112768 Ir\n0.750001 0.266580 0.387232 Ir\n",
"nsites": 12,
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"elements": [
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],
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"density": 12.643886773860702,
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"volume": 225.46918351690869,
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"formula_full": "Er4 Ga4 Ir4",
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"spacegroup": 62
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{
"id": "jvasp-119558",
"created_at": "2022-09-04T14:38:52.185130Z",
"updated_at": "2022-09-04T14:38:52.185161Z",
"structure_string": "Pr4 Mg4 Sn4\n1.0\n4.646647 0.000000 0.000000\n0.000000 7.715369 0.000000\n0.000000 0.000000 9.109362\nPr Mg Sn\n4 4 4\ndirect\n0.250000 0.019926 0.317409 Pr\n0.250000 0.519926 0.182591 Pr\n0.750000 0.980074 0.682591 Pr\n0.750000 0.480074 0.817409 Pr\n0.250000 0.155803 0.930988 Mg\n0.250000 0.655803 0.569011 Mg\n0.750000 0.844197 0.069011 Mg\n0.750000 0.344197 0.430988 Mg\n0.250000 0.271420 0.611209 Sn\n0.250000 0.771420 0.888790 Sn\n0.750000 0.728580 0.388790 Sn\n0.750000 0.228580 0.111210 Sn\n",
"nsites": 12,
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],
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"volume": 326.57605886325183,
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"formula_full": "Pr4 Mg4 Sn4",
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},
{
"id": "jvasp-11956",
"created_at": "2022-09-04T14:36:49.012003Z",
"updated_at": "2022-09-04T14:36:49.012023Z",
"structure_string": "Al1 Ni1\n1.0\n2.894935 -0.000000 -0.000000\n-0.000000 2.894935 0.000000\n-0.000000 -0.000000 2.894935\nAl Ni\n1 1\ndirect\n0.500001 0.500001 0.500001 Al\n0.000000 0.000000 0.000000 Ni\n",
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},
{
"id": "jvasp-119560",
"created_at": "2022-09-04T14:38:50.268468Z",
"updated_at": "2022-09-04T14:38:50.268495Z",
"structure_string": "Sm4 Ga4 Pd4\n1.0\n4.508330 -0.000000 0.000000\n0.000000 7.071324 0.000000\n-0.000000 -0.000000 7.711077\nSm Ga Pd\n4 4 4\ndirect\n0.250000 0.017597 0.300331 Sm\n0.250000 0.517597 0.199669 Sm\n0.750000 0.982402 0.699669 Sm\n0.750000 0.482403 0.800332 Sm\n0.250000 0.677963 0.578519 Ga\n0.250000 0.177963 0.921482 Ga\n0.750000 0.322037 0.421482 Ga\n0.750000 0.822036 0.078519 Ga\n0.250000 0.285562 0.593459 Pd\n0.250000 0.785562 0.906542 Pd\n0.750000 0.714438 0.406542 Pd\n0.750000 0.214438 0.093458 Pd\n",
"nsites": 12,
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],
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"density": 8.82195403115859,
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"volume": 245.82807162548605,
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"formula_full": "Sm4 Ga4 Pd4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-119562",
"created_at": "2022-09-04T14:38:35.511270Z",
"updated_at": "2022-09-04T14:38:35.511297Z",
"structure_string": "Cu4 Te8\n1.0\n6.662321 -0.000000 0.000000\n0.000000 6.662321 0.000000\n-0.000000 -0.000000 6.662321\nCu Te\n4 8\ndirect\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.123147 0.876853 0.376853 Te\n0.876853 0.376853 0.123147 Te\n0.376853 0.123147 0.876853 Te\n0.623147 0.623147 0.623147 Te\n0.876853 0.123147 0.623147 Te\n0.123147 0.623147 0.876853 Te\n0.623147 0.876853 0.123147 Te\n0.376853 0.376853 0.376853 Te\n",
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"elements": [
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],
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"density": 7.159408959748249,
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"volume": 295.71725168838253,
"volume_molar": 14.84042429023156,
"formula_full": "Cu4 Te8",
"formula_reduced": "CuTe2",
"formula_anonymous": "AB2",
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"spacegroup": 205
}
]
}