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{
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"results": [
{
"id": "jvasp-119419",
"created_at": "2022-09-04T14:38:49.516989Z",
"updated_at": "2022-09-04T14:38:49.517025Z",
"structure_string": "Nb6 Ir2 Se16\n1.0\n6.547968 -0.008495 2.459639\n2.794073 5.921918 2.459639\n0.386735 0.244799 14.065245\nNb Ir Se\n6 2 16\ndirect\n0.908233 0.628327 0.748488 Nb\n0.628327 0.908233 0.248487 Nb\n0.897184 0.102816 0.750000 Nb\n0.371672 0.091766 0.751513 Nb\n0.091766 0.371672 0.251513 Nb\n0.102816 0.897184 0.250000 Nb\n0.672351 0.327649 0.250000 Ir\n0.327648 0.672351 0.750000 Ir\n0.373050 0.580697 0.139538 Se\n0.349261 0.121197 0.117902 Se\n0.124816 0.893850 0.894848 Se\n0.878803 0.650738 0.382099 Se\n0.893850 0.124817 0.394848 Se\n0.159929 0.388706 0.878310 Se\n0.875183 0.106150 0.105153 Se\n0.580697 0.373050 0.639538 Se\n0.388706 0.159930 0.378310 Se\n0.840070 0.611294 0.121691 Se\n0.650738 0.878803 0.882099 Se\n0.121196 0.349261 0.617902 Se\n0.419303 0.626950 0.360463 Se\n0.106150 0.875183 0.605153 Se\n0.611294 0.840070 0.621691 Se\n0.626950 0.419303 0.860463 Se\n",
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"volume": 537.8337738625619,
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"formula_full": "Nb6 Ir2 Se16",
"formula_reduced": "Nb3IrSe8",
"formula_anonymous": "AB3C8",
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"spacegroup": 15
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{
"id": "jvasp-119257",
"created_at": "2022-09-04T14:38:50.220457Z",
"updated_at": "2022-09-04T14:38:50.220481Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n4.981573 0.019400 -1.118178\n-1.440149 5.461019 1.065578\n-0.014711 -0.003450 7.749259\nLi V O F\n8 4 8 4\ndirect\n0.500006 0.666669 0.833343 Li\n0.500003 0.166661 0.833344 Li\n0.000004 0.166665 0.333338 Li\n0.000004 0.666668 0.333339 Li\n0.479170 0.493240 0.506390 Li\n0.479166 0.993238 0.506390 Li\n0.520827 0.340080 0.160274 Li\n0.520827 0.840081 0.160272 Li\n0.014658 0.335538 0.672533 V\n0.985340 0.997795 -0.005868 V\n0.014656 0.835537 0.672531 V\n0.985338 0.497796 -0.005871 V\n0.761851 0.503070 0.749577 O\n0.761853 0.003069 0.749578 O\n0.238149 0.330266 0.917085 O\n0.238148 0.830268 0.917083 O\n0.226744 0.161540 0.580652 O\n0.226745 0.661539 0.580652 O\n0.773248 0.671794 0.086008 O\n0.773247 0.171793 0.086007 O\n0.254133 0.501910 0.246699 F\n0.745871 0.831434 0.419975 F\n0.745873 0.331435 0.419975 F\n0.254132 0.001907 0.246701 F\n",
"nsites": 24,
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"elements": [
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"V",
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"F"
],
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"density": 3.6467702458327147,
"density_atomic": 0.11376910935923479,
"volume": 210.95357197724155,
"volume_molar": 5.293300434465585,
"formula_full": "Li8 V4 O8 F4",
"formula_reduced": "Li2VO2F",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 1.4863319137500008,
"spacegroup": 12
},
{
"id": "jvasp-122010",
"created_at": "2022-09-04T14:38:53.540109Z",
"updated_at": "2022-09-04T14:38:53.540125Z",
"structure_string": "Li7 Co5 O12\n1.0\n14.021765 0.000995 2.330816\n13.733696 2.827632 2.330816\n0.002206 0.000225 4.911518\nLi Co O\n7 5 12\ndirect\n0.250009 0.250007 0.749838 Li\n0.420576 0.420573 0.916787 Li\n0.579425 0.579426 0.083216 Li\n0.923423 0.923423 0.429527 Li\n0.076578 0.076576 0.570475 Li\n0.749992 0.749992 0.250165 Li\n0.500000 0.500000 0.500001 Li\n0.666790 0.666789 0.662469 Co\n0.333211 0.333210 0.337533 Co\n0.833334 0.833332 0.837172 Co\n0.000000 0.000000 0.000000 Co\n0.166667 0.166667 0.162830 Co\n0.960801 0.960800 0.736011 O\n0.368888 0.368886 0.636014 O\n0.537567 0.537566 0.808651 O\n0.703526 0.703524 0.961583 O\n0.039200 0.039199 0.263991 O\n0.203636 0.203634 0.460576 O\n0.868265 0.868266 0.138306 O\n0.131736 0.131733 0.861696 O\n0.296475 0.296475 0.038419 O\n0.462433 0.462434 0.191351 O\n0.796365 0.796365 0.539426 O\n0.631113 0.631113 0.363988 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.566079869790713,
"density_atomic": 0.12329696894157327,
"volume": 194.65198703605503,
"volume_molar": 4.884256938103411,
"formula_full": "Li7 Co5 O12",
"formula_reduced": "Li7Co5O12",
"formula_anonymous": "A5B7C12",
"energy_above_hull": 2.5971594375,
"spacegroup": 12
},
{
"id": "jvasp-122479",
"created_at": "2022-09-04T14:38:54.050692Z",
"updated_at": "2022-09-04T14:38:54.050720Z",
"structure_string": "La4 Cu4 Pb4 S12\n1.0\n4.145298 -0.000000 0.000000\n0.000000 8.102968 0.000000\n-0.000000 -0.000000 15.977879\nLa Cu Pb S\n4 4 4 12\ndirect\n0.250000 0.249898 0.959966 La\n0.250000 0.749898 0.540034 La\n0.750000 0.750102 0.040034 La\n0.750000 0.250102 0.459966 La\n0.250000 0.126173 0.631075 Cu\n0.250000 0.626173 0.868925 Cu\n0.750000 0.873827 0.368925 Cu\n0.750000 0.373827 0.131075 Cu\n0.750000 0.913524 0.780028 Pb\n0.750000 0.413524 0.719972 Pb\n0.250000 0.086477 0.219972 Pb\n0.250000 0.586477 0.280028 Pb\n0.750000 0.989571 0.597955 S\n0.250000 0.181748 0.778718 S\n0.250000 0.681748 0.721282 S\n0.750000 0.818252 0.221282 S\n0.750000 0.318252 0.278718 S\n0.250000 0.380088 0.563046 S\n0.250000 0.880088 0.936954 S\n0.750000 0.619912 0.436954 S\n0.750000 0.119912 0.063046 S\n0.250000 0.010429 0.402045 S\n0.250000 0.510429 0.097955 S\n0.750000 0.489571 0.902045 S\n",
"nsites": 24,
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"elements": [
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"Cu",
"Pb",
"S"
],
"chemical_system": "Cu-La-Pb-S",
"density": 6.260496885712222,
"density_atomic": 0.04471901541943684,
"volume": 536.6844456411835,
"volume_molar": 13.466621980640731,
"formula_full": "La4 Cu4 Pb4 S12",
"formula_reduced": "LaCuPbS3",
"formula_anonymous": "ABCD3",
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"spacegroup": 62
},
{
"id": "jvasp-119006",
"created_at": "2022-09-04T14:38:49.877136Z",
"updated_at": "2022-09-04T14:38:49.877162Z",
"structure_string": "Fe8 O4 F12\n1.0\n4.748977 -0.019798 -0.270648\n-0.084132 5.802061 -1.888665\n0.019901 0.087556 10.135468\nFe O F\n8 4 12\ndirect\n0.496350 0.863552 0.249516 Fe\n0.503646 0.613768 0.750461 Fe\n0.503651 0.136449 0.750485 Fe\n0.496354 0.386232 0.249539 Fe\n0.000000 0.500000 0.000000 Fe\n0.961617 0.238813 0.477861 Fe\n0.000000 0.000000 0.000000 Fe\n0.038383 0.761187 0.522139 Fe\n0.706666 0.423204 0.846777 O\n0.682457 0.167935 0.335634 O\n0.293335 0.576796 0.153224 O\n0.317544 0.832065 0.664366 O\n0.795363 0.050593 0.595875 F\n0.204638 0.949407 0.404125 F\n0.204376 0.454866 0.404194 F\n0.212608 0.705467 0.904421 F\n0.212616 0.199129 0.904360 F\n0.277985 0.076831 0.153555 F\n0.276011 0.320174 0.640812 F\n0.722016 0.923169 0.846446 F\n0.723990 0.679826 0.359189 F\n0.795625 0.545134 0.595807 F\n0.787392 0.294533 0.095579 F\n0.787385 0.800871 0.095640 F\n",
"nsites": 24,
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"elements": [
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"F"
],
"chemical_system": "F-Fe-O",
"density": 4.37993417206954,
"density_atomic": 0.08569175364416076,
"volume": 280.07362411628526,
"volume_molar": 7.027678281631668,
"formula_full": "Fe8 O4 F12",
"formula_reduced": "Fe2OF3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.3214925579166668,
"spacegroup": 12
},
{
"id": "jvasp-119125",
"created_at": "2022-09-04T14:38:51.890045Z",
"updated_at": "2022-09-04T14:38:51.890060Z",
"structure_string": "Y4 Co16 B3 C1\n1.0\n4.941314 0.000000 0.000000\n-2.470657 4.279303 0.000000\n-0.000000 -0.000000 13.599392\nY Co B C\n4 16 3 1\ndirect\n0.333332 0.666666 0.748319 Y\n0.333332 0.666666 0.251681 Y\n0.333332 0.666666 0.500000 Y\n0.333332 0.666666 -0.000000 Y\n0.000000 0.000000 0.252371 Co\n0.000000 0.000000 0.747629 Co\n0.666666 0.333333 0.250637 Co\n0.666666 0.333333 0.749363 Co\n0.833489 0.666979 0.891038 Co\n0.831391 0.662784 0.396398 Co\n0.833489 0.166510 0.891038 Co\n0.831392 0.168607 0.396398 Co\n0.333020 0.166510 0.891038 Co\n0.337215 0.168607 0.396398 Co\n0.833489 0.666979 0.108962 Co\n0.831391 0.662784 0.603602 Co\n0.833489 0.166510 0.108962 Co\n0.831392 0.168607 0.603602 Co\n0.333020 0.166510 0.108962 Co\n0.337215 0.168607 0.603602 Co\n0.666666 0.333333 -0.000000 B\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.666666 0.333333 0.500000 C\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Y",
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"B",
"C"
],
"chemical_system": "B-C-Co-Y",
"density": 7.75513837844984,
"density_atomic": 0.0834595922745616,
"volume": 287.5643092173981,
"volume_molar": 7.21563644858057,
"formula_full": "Y4 Co16 B3 C1",
"formula_reduced": "Y4Co16B3C",
"formula_anonymous": "AB3C4D16",
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"spacegroup": 187
},
{
"id": "jvasp-116855",
"created_at": "2022-09-04T14:38:51.624537Z",
"updated_at": "2022-09-04T14:38:51.624556Z",
"structure_string": "Li7 Ni5 O12\n1.0\n5.135341 -0.009171 -2.580912\n-1.940696 6.008482 -0.676681\n-0.035786 0.039899 6.422083\nLi Ni O\n7 5 12\ndirect\n0.244282 0.672503 0.163690 Li\n0.000000 0.000000 0.000000 Li\n0.747867 0.997028 0.497814 Li\n0.756669 0.676178 0.163308 Li\n0.755716 0.327497 0.836310 Li\n0.252131 0.002972 0.502185 Li\n0.243329 0.323822 0.836691 Li\n0.496720 0.332063 0.329650 Ni\n0.500000 0.000000 0.000000 Ni\n0.000398 0.331311 0.330518 Ni\n-0.000400 0.668689 0.669481 Ni\n0.503278 0.667937 0.670349 Ni\n0.631940 0.319066 0.088504 O\n0.859805 0.660629 0.887501 O\n0.390809 0.018274 0.241504 O\n0.609189 0.981726 0.758495 O\n0.368058 0.680934 0.911496 O\n0.860808 0.015991 0.242008 O\n0.870009 0.346719 0.562776 O\n0.139190 0.984009 0.757991 O\n0.140193 0.339371 0.112499 O\n0.367851 0.349393 0.575118 O\n0.632147 0.650607 0.424881 O\n0.129989 0.653281 0.437223 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Li-Ni-O",
"density": 4.482749231875453,
"density_atomic": 0.1213185670265528,
"volume": 197.82627332506456,
"volume_molar": 4.963906933290717,
"formula_full": "Li7 Ni5 O12",
"formula_reduced": "Li7Ni5O12",
"formula_anonymous": "A5B7C12",
"energy_above_hull": 2.005648083333333,
"spacegroup": 2
},
{
"id": "jvasp-121316",
"created_at": "2022-09-04T14:38:50.141975Z",
"updated_at": "2022-09-04T14:38:50.142002Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n4.888965 -0.106016 0.427162\n0.798979 4.733614 1.428726\n0.075873 0.134440 8.579456\nLi Mn Co O\n7 4 1 12\ndirect\n0.247131 0.413390 0.080559 Li\n0.752647 0.581809 0.904819 Li\n0.244034 0.750164 0.744144 Li\n0.242949 0.088324 0.425469 Li\n0.751794 0.250034 0.253170 Li\n0.760404 0.920184 0.589094 Li\n0.000356 0.333365 0.667314 Li\n-0.000054 0.005353 0.992089 Mn\n0.500274 0.495298 0.506845 Mn\n0.000012 0.665064 0.336905 Mn\n0.499990 0.830848 0.168749 Mn\n0.499958 0.166636 0.831629 Co\n0.128752 0.022316 0.202135 O\n0.630165 0.183449 0.038322 O\n0.132760 0.343949 0.881660 O\n0.137963 0.703291 0.527140 O\n0.626207 0.856035 0.371226 O\n0.607416 0.523479 0.704568 O\n0.369732 0.811700 0.964793 O\n0.868018 0.963490 0.805321 O\n0.392629 0.145573 0.627355 O\n0.373942 0.476561 0.296327 O\n0.870721 0.646402 0.128809 O\n0.862186 0.323266 0.451571 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.350049447454472,
"density_atomic": 0.12107853030390821,
"volume": 198.2184615204676,
"volume_molar": 4.973747818778748,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy_above_hull": 2.786429661063218,
"spacegroup": 1
},
{
"id": "jvasp-122019",
"created_at": "2022-09-04T14:38:53.796963Z",
"updated_at": "2022-09-04T14:38:53.796987Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.949621 0.000159 0.672496\n4.145593 2.704220 0.672496\n0.077156 0.022942 15.058077\nLi Mn Co O\n7 2 3 12\ndirect\n0.261700 0.261700 0.080899 Li\n0.745235 0.745235 0.256529 Li\n0.221366 0.221365 0.436856 Li\n0.747396 0.747395 0.579910 Li\n0.248134 0.248133 0.743903 Li\n0.757308 0.757307 0.908774 Li\n0.488831 0.488830 0.509618 Li\n0.009187 0.009185 0.995869 Mn\n0.513324 0.513325 0.164157 Mn\n-0.003089 -0.003091 0.666359 Co\n0.500962 0.500961 0.832381 Co\n0.982035 0.982035 0.351191 Co\n0.114603 0.114601 0.876212 O\n0.393367 0.393365 0.955059 O\n0.900672 0.900673 0.114325 O\n0.405620 0.405620 0.275076 O\n0.861350 0.861350 0.454444 O\n0.383353 0.383352 0.634505 O\n0.892259 0.892258 0.791825 O\n0.129599 0.129598 0.192952 O\n0.610322 0.610323 0.370286 O\n0.109421 0.109420 0.557767 O\n0.604327 0.604326 0.715502 O\n0.622728 0.622728 0.035608 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.347477080395979,
"density_atomic": 0.11917313035271666,
"volume": 201.38767798552584,
"volume_molar": 5.053270600659958,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
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"spacegroup": 8
},
{
"id": "jvasp-116888",
"created_at": "2022-09-04T14:38:51.544533Z",
"updated_at": "2022-09-04T14:38:51.544563Z",
"structure_string": "Li5 Mn5 Sn2 O12\n1.0\n5.321577 -0.040792 0.493416\n-2.729315 4.568554 0.493416\n0.074343 0.129851 10.131786\nLi Mn Sn O\n5 5 2 12\ndirect\n0.807861 0.675477 0.250323 Li\n0.667766 0.824434 0.744942 Li\n0.324522 0.192138 0.749678 Li\n0.175565 0.332232 0.255060 Li\n0.079185 0.920812 0.500001 Li\n0.915468 0.084533 0.000000 Mn\n0.005465 0.513834 0.740030 Mn\n0.486164 0.994533 0.259971 Mn\n0.580368 0.419631 0.000000 Mn\n0.422821 0.577178 0.500001 Mn\n0.247768 0.752230 0.000000 Sn\n0.753688 0.246312 0.500001 Sn\n0.202570 0.023689 0.126930 O\n0.060188 0.230022 0.616134 O\n0.769977 0.939811 0.383868 O\n0.877228 0.382273 0.123886 O\n0.617727 0.122772 0.876115 O\n0.691434 0.526689 0.615004 O\n0.473310 0.308565 0.384997 O\n0.524950 0.708705 0.122832 O\n0.291294 0.475048 0.877169 O\n0.395631 0.847274 0.610863 O\n0.152724 0.604367 0.389139 O\n0.976310 0.797429 0.873072 O\n",
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"elements": [
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],
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"density": 5.017458351835507,
"density_atomic": 0.09815542692612084,
"volume": 244.5101687353895,
"volume_molar": 6.135311055732779,
"formula_full": "Li5 Mn5 Sn2 O12",
"formula_reduced": "Li5Mn5(SnO6)2",
"formula_anonymous": "A2B5C5D12",
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},
{
"id": "jvasp-117414",
"created_at": "2022-09-04T14:38:49.834036Z",
"updated_at": "2022-09-04T14:38:49.834066Z",
"structure_string": "Li2 Mn4 F18\n1.0\n4.723885 0.179720 -0.519484\n-1.261188 7.665857 -2.706513\n1.130878 0.213463 7.415320\nLi Mn F\n2 4 18\ndirect\n0.102659 0.178183 0.393792 Li\n-0.102659 0.821817 0.606209 Li\n0.586675 0.221409 0.771250 Mn\n0.331304 0.658265 0.813700 Mn\n0.668695 0.341734 0.186301 Mn\n0.413324 0.778591 0.228751 Mn\n0.796754 0.233346 0.575430 F\n0.524862 0.552846 0.185765 F\n0.712757 0.870192 0.367070 F\n-0.131779 0.335718 -0.045209 F\n0.059022 0.537013 0.673549 F\n0.609455 0.776552 0.000562 F\n0.817618 0.148978 0.178429 F\n0.182380 0.851022 0.821572 F\n0.131778 0.664283 0.045209 F\n0.940977 0.462987 0.326452 F\n0.713737 0.021811 0.759674 F\n0.287241 0.129808 0.632930 F\n0.475137 0.447154 0.814236 F\n0.203245 0.766654 0.424570 F\n0.286262 -0.021811 0.240327 F\n0.573704 0.667086 0.630444 F\n0.390543 0.223449 -0.000561 F\n0.426295 0.332914 0.369557 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.4502054544378478,
"density_atomic": 0.08663277257987373,
"volume": 277.0314199268235,
"volume_molar": 6.951342523925001,
"formula_full": "Li2 Mn4 F18",
"formula_reduced": "LiMn2F9",
"formula_anonymous": "AB2C9",
"energy_above_hull": 0.5875530854382183,
"spacegroup": 2
},
{
"id": "jvasp-116877",
"created_at": "2022-09-04T14:38:50.197236Z",
"updated_at": "2022-09-04T14:38:50.197261Z",
"structure_string": "Mn8 O12 F4\n1.0\n5.348280 -0.000000 -2.396014\n0.000000 6.236247 0.000000\n0.029602 -0.000000 7.233185\nMn O F\n8 12 4\ndirect\n0.011972 0.000000 0.000000 Mn\n0.488028 0.000000 0.000000 Mn\n0.490368 0.000000 0.480737 Mn\n0.750000 0.500000 0.000000 Mn\n0.009631 0.000000 0.519263 Mn\n0.250000 0.500000 0.000000 Mn\n0.750000 0.500000 0.500000 Mn\n0.250000 0.500000 0.500000 Mn\n0.750000 0.805620 0.500000 O\n0.250000 0.805620 0.500000 O\n0.593522 0.500000 0.687044 O\n0.906478 0.500000 0.312956 O\n0.154563 0.000000 0.809126 O\n0.750000 0.194380 0.500000 O\n0.250000 0.194380 0.500000 O\n-0.001050 0.695905 -0.000000 O\n0.501050 0.304095 0.000000 O\n-0.001050 0.304095 -0.000000 O\n0.345436 0.000000 0.190874 O\n0.501050 0.695905 0.000000 O\n0.652434 0.000000 0.804867 F\n0.847565 0.000000 0.195133 F\n0.396517 0.500000 0.293034 F\n0.103483 0.500000 0.706965 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.8607953508609025,
"density_atomic": 0.09929987480471243,
"volume": 241.6921476205229,
"volume_molar": 6.064600556489532,
"formula_full": "Mn8 O12 F4",
"formula_reduced": "Mn2O3F",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.55137754420977,
"spacegroup": 65
}
]
}