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{
"id": "jvasp-41626",
"created_at": "2022-09-04T14:37:42.388301Z",
"updated_at": "2022-09-04T14:37:42.388321Z",
"structure_string": "Tm2 Sb2 Pb4 O12\n1.0\n5.095761 2.930645 0.001881\n-5.095754 2.930634 -0.001894\n-3.263892 -0.000030 9.640185\nTm Sb Pb O\n2 2 4 12\ndirect\n0.249236 0.249232 0.250002 Tm\n0.750763 0.750765 0.749999 Tm\n0.500001 -0.000001 0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.906016 0.643068 0.127124 Pb\n0.643069 0.906014 0.372877 Pb\n0.093983 0.356929 0.872878 Pb\n0.356930 0.093983 0.627124 Pb\n0.113996 0.309887 0.414576 O\n0.309888 0.113999 0.085425 O\n0.120511 0.821918 0.350770 O\n0.821924 0.120518 0.149231 O\n0.879488 0.178079 0.649232 O\n0.665319 0.358985 0.878531 O\n0.334681 0.641013 0.121470 O\n0.641020 0.334678 0.378536 O\n0.690111 0.885998 0.914576 O\n0.358980 0.665320 0.621465 O\n0.178075 0.879479 0.850770 O\n0.886004 0.690110 0.585425 O\n",
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{
"id": "jvasp-5146",
"created_at": "2022-09-04T14:37:34.427277Z",
"updated_at": "2022-09-04T14:37:34.427303Z",
"structure_string": "In2 Ag2 P4 S12\n1.0\n3.116642 -5.398182 0.000000\n3.116642 5.398182 0.000000\n-0.000000 0.000000 12.973197\nIn Ag P S\n2 2 4 12\ndirect\n0.000000 0.000000 0.250000 In\n0.000000 0.000000 0.750000 In\n0.666667 0.333333 0.250000 Ag\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.662364 P\n0.666667 0.333333 0.837637 P\n0.333333 0.666667 0.337637 P\n0.333333 0.666667 0.162363 P\n0.319373 0.974665 0.381698 S\n0.025334 0.344706 0.381698 S\n0.655293 0.680626 0.381698 S\n0.025334 0.680626 0.118303 S\n0.655293 0.974665 0.118303 S\n0.344706 0.319373 0.618303 S\n0.680626 0.025334 0.618303 S\n0.974665 0.655293 0.618303 S\n0.680626 0.655293 0.881698 S\n0.974665 0.319373 0.881698 S\n0.319373 0.344706 0.118303 S\n0.344706 0.025334 0.881698 S\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.629172583367431,
"density_atomic": 0.045816145083224964,
"volume": 436.527341260816,
"volume_molar": 13.144145473305947,
"formula_full": "In2 Ag2 P4 S12",
"formula_reduced": "InAg(PS3)2",
"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-38049",
"created_at": "2022-09-04T14:38:00.844259Z",
"updated_at": "2022-09-04T14:38:00.844292Z",
"structure_string": "Li1 Tl2 In1 Cl6\n1.0\n-0.000000 5.035304 5.035304\n5.035304 0.000000 5.035304\n5.035304 5.035304 0.000000\nLi Tl In Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Tl\n0.749999 0.749999 0.749999 Tl\n0.000000 0.000000 0.000000 In\n0.250783 0.749217 0.749217 Cl\n0.250783 0.749217 0.250783 Cl\n0.749217 0.250783 0.749217 Cl\n0.749217 0.749217 0.250783 Cl\n0.250783 0.250783 0.749217 Cl\n0.749217 0.250783 0.250783 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-In-Li-Tl",
"density": 4.833627659141042,
"density_atomic": 0.03916452984571415,
"volume": 255.33307917634355,
"volume_molar": 15.376517434841658,
"formula_full": "Li1 Tl2 In1 Cl6",
"formula_reduced": "LiTl2InCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-25625",
"created_at": "2022-09-04T14:37:51.958462Z",
"updated_at": "2022-09-04T14:37:51.958485Z",
"structure_string": "K1 Rb2 V1 F6\n1.0\n6.903968 0.483868 -1.168346\n-3.457756 4.188538 1.843434\n-0.699522 -1.750680 5.262509\nK Rb V F\n1 2 1 6\ndirect\n0.500000 0.500000 0.499999 K\n0.726481 0.277881 0.228282 Rb\n0.273519 0.722119 0.771716 Rb\n0.000000 0.000000 0.000000 V\n0.726053 0.791267 0.156816 F\n0.784219 0.054775 0.712154 F\n0.215781 0.945226 0.287844 F\n0.123543 0.361914 0.159001 F\n0.273946 0.208733 0.843182 F\n0.876457 0.638086 0.840997 F\n",
"nsites": 10,
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"elements": [
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"V",
"F"
],
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"density_atomic": 0.05809066151627994,
"volume": 172.14470861547161,
"volume_molar": 10.366796663715549,
"formula_full": "K1 Rb2 V1 F6",
"formula_reduced": "KRb2VF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 2
},
{
"id": "jvasp-38035",
"created_at": "2022-09-04T14:37:58.872736Z",
"updated_at": "2022-09-04T14:37:58.872757Z",
"structure_string": "Ca6 Al2 N1 F1\n1.0\n-0.000006 4.895014 4.895023\n4.895002 -0.000001 4.895018\n4.895008 4.895014 -0.000007\nCa Al N F\n6 2 1 1\ndirect\n0.241342 0.758658 0.758659 Ca\n0.241341 0.758659 0.241341 Ca\n0.758658 0.241341 0.758659 Ca\n0.758658 0.758658 0.241340 Ca\n0.241340 0.241341 0.758659 Ca\n0.758658 0.241341 0.241340 Ca\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.749999 Al\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.042629259660669244,
"volume": 234.58066313138988,
"volume_molar": 14.126777729513725,
"formula_full": "Ca6 Al2 N1 F1",
"formula_reduced": "Ca6Al2NF",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-38098",
"created_at": "2022-09-04T14:38:00.012523Z",
"updated_at": "2022-09-04T14:38:00.012544Z",
"structure_string": "Na1 Tl2 Ga1 F6\n1.0\n0.000000 4.232797 4.232797\n4.232797 -0.000000 4.232797\n4.232797 4.232797 0.000000\nNa Tl Ga F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Tl\n0.750001 0.750001 0.750001 Tl\n0.000000 0.000000 0.000000 Ga\n0.228298 0.771703 0.771703 F\n0.228298 0.771703 0.228298 F\n0.771703 0.228298 0.771703 F\n0.771703 0.771703 0.228298 F\n0.228298 0.228298 0.771703 F\n0.771703 0.228298 0.228298 F\n",
"nsites": 10,
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"elements": [
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"F"
],
"chemical_system": "F-Ga-Na-Tl",
"density": 6.7381941337149245,
"density_atomic": 0.06593069930479481,
"volume": 151.6744112446074,
"volume_molar": 9.134046542051527,
"formula_full": "Na1 Tl2 Ga1 F6",
"formula_reduced": "NaTl2GaF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-109892",
"created_at": "2022-09-04T14:37:51.185156Z",
"updated_at": "2022-09-04T14:37:51.185165Z",
"structure_string": "Rb2 Li1 Mo1 Cl6\n1.0\n6.115988 -0.000000 3.531067\n2.038663 5.766209 3.531067\n-0.000000 -0.000000 7.062134\nRb Li Mo Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.754305 0.245695 0.245695 Cl\n0.245695 0.245695 0.754305 Cl\n0.245694 0.754305 0.754305 Cl\n0.245694 0.754305 0.245695 Cl\n0.754305 0.245695 0.754305 Cl\n0.754305 0.754305 0.245695 Cl\n",
"nsites": 10,
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"elements": [
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"Mo",
"Cl"
],
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"density": 3.2439180187171286,
"density_atomic": 0.04015198698996095,
"volume": 249.05367703222913,
"volume_molar": 14.99836299883663,
"formula_full": "Rb2 Li1 Mo1 Cl6",
"formula_reduced": "Rb2LiMoCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-109875",
"created_at": "2022-09-04T14:37:58.886195Z",
"updated_at": "2022-09-04T14:37:58.886229Z",
"structure_string": "Rb2 Cu1 Au1 Cl6\n1.0\n6.096746 -0.000000 3.519958\n2.032249 5.748067 3.519958\n-0.000000 -0.000000 7.039916\nRb Cu Au Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Au\n0.742891 0.257110 0.257110 Cl\n0.257110 0.257110 0.742891 Cl\n0.257110 0.742891 0.742891 Cl\n0.257110 0.742891 0.257110 Cl\n0.742891 0.257110 0.742891 Cl\n0.742891 0.742891 0.257110 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.335703838622003,
"density_atomic": 0.040533359365038546,
"volume": 246.71036787109614,
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"formula_full": "Rb2 Cu1 Au1 Cl6",
"formula_reduced": "Rb2CuAuCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-108689",
"created_at": "2022-09-04T14:37:59.205382Z",
"updated_at": "2022-09-04T14:37:59.205403Z",
"structure_string": "Rb2 Na1 Cr1 Cl6\n1.0\n6.175113 -0.000000 3.565203\n2.058371 5.821953 3.565203\n-0.000000 -0.000000 7.130407\nRb Na Cr Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.766563 0.233436 0.233436 Cl\n0.233436 0.766563 0.766564 Cl\n0.233436 0.766563 0.233436 Cl\n0.766563 0.233436 0.766564 Cl\n0.233436 0.233436 0.766564 Cl\n0.766563 0.766563 0.233436 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.039009651974080774,
"volume": 256.3468140306484,
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"formula_full": "Rb2 Na1 Cr1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-109841",
"created_at": "2022-09-04T14:37:52.502136Z",
"updated_at": "2022-09-04T14:37:52.502157Z",
"structure_string": "K2 In1 Sb1 I6\n1.0\n7.550840 -0.000000 4.359479\n2.516947 7.119000 4.359479\n-0.000000 -0.000000 8.718959\nK In Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.754583 0.245417 0.245417 I\n0.245417 0.245417 0.754583 I\n0.245417 0.754583 0.754583 I\n0.245417 0.754583 0.245417 I\n0.754583 0.245417 0.754583 I\n0.754583 0.754583 0.245417 I\n",
"nsites": 10,
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"elements": [
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"density": 3.8129732811506116,
"density_atomic": 0.02133639799615141,
"volume": 468.6826708896116,
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"formula_full": "K2 In1 Sb1 I6",
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},
{
"id": "jvasp-21368",
"created_at": "2022-09-04T14:37:59.226791Z",
"updated_at": "2022-09-04T14:37:59.226802Z",
"structure_string": "Ca1 Mg1 C2 O6\n1.0\n4.410458 -0.021245 4.051422\n1.766542 4.041278 4.051422\n-0.032644 -0.021245 5.988748\nCa Mg C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500001 0.499999 0.500000 Mg\n0.757108 0.757106 0.757107 C\n0.242893 0.242892 0.242893 C\n0.721926 0.507632 0.038710 O\n0.038710 0.721925 0.507633 O\n0.492368 0.961289 0.278074 O\n0.278076 0.492366 0.961290 O\n0.961291 0.278073 0.492367 O\n0.507634 0.038709 0.721926 O\n",
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],
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"density_atomic": 0.09282260223461024,
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"formula_full": "Ca1 Mg1 C2 O6",
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"spacegroup": 148
},
{
"id": "jvasp-109120",
"created_at": "2022-09-04T14:37:59.882214Z",
"updated_at": "2022-09-04T14:37:59.882238Z",
"structure_string": "Sr2 Al1 Sb1 O6\n1.0\n4.794082 -0.000000 2.767864\n1.598027 4.519904 2.767864\n-0.000000 0.000000 5.535729\nSr Al Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.749999 0.749999 Sr\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.499999 Sb\n0.754487 0.245513 0.245512 O\n0.245513 0.754487 0.754487 O\n0.245513 0.754487 0.245512 O\n0.754487 0.245513 0.754487 O\n0.245513 0.245513 0.754487 O\n0.754488 0.754487 0.245512 O\n",
"nsites": 10,
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],
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"volume": 119.95255145719602,
"volume_molar": 7.223711493963776,
"formula_full": "Sr2 Al1 Sb1 O6",
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}
]
}