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{
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"results": [
{
"id": "jvasp-13132",
"created_at": "2022-09-04T14:37:07.991231Z",
"updated_at": "2022-09-04T14:37:07.991260Z",
"structure_string": "Rb2 Au2 Br8\n1.0\n0.000000 7.450859 0.023823\n6.081668 0.000000 0.000000\n0.000000 -5.616550 -8.763958\nRb Au Br\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.609321 0.989747 0.877193 Br\n0.390680 0.489746 0.622807 Br\n0.390680 0.010254 0.122807 Br\n0.609321 0.510254 0.377193 Br\n0.959510 0.307399 0.828930 Br\n0.040491 0.807399 0.671071 Br\n0.040491 0.692601 0.171071 Br\n0.959509 0.192601 0.328930 Br\n",
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{
"id": "jvasp-13401",
"created_at": "2022-09-04T14:37:08.017234Z",
"updated_at": "2022-09-04T14:37:08.017266Z",
"structure_string": "Si4 H12 I4\n1.0\n0.000000 4.512955 -0.072487\n8.337932 0.000000 0.000000\n0.000000 -2.393692 -10.212006\nSi H I\n4 12 4\ndirect\n0.558714 0.928701 0.290733 Si\n0.441287 0.428701 0.209268 Si\n0.441288 0.071299 0.709268 Si\n0.558714 0.571299 0.790733 Si\n0.778773 0.013758 0.227032 H\n0.221228 0.513758 0.272969 H\n0.221228 0.986242 0.772969 H\n0.778774 0.486242 0.727032 H\n0.411962 0.462136 0.871246 H\n0.588040 0.962136 0.628755 H\n0.588040 0.537864 0.128755 H\n0.411962 0.037864 0.371245 H\n0.333746 0.667311 0.696773 H\n0.666257 0.167311 0.803228 H\n0.666256 0.332689 0.303228 H\n0.333745 0.832689 0.196772 H\n0.863816 0.730459 0.443291 I\n0.136185 0.230459 0.056710 I\n0.136186 0.269540 0.556710 I\n0.863816 0.769540 0.943291 I\n",
"nsites": 20,
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{
"id": "jvasp-113",
"created_at": "2022-09-04T14:37:08.274030Z",
"updated_at": "2022-09-04T14:37:08.274050Z",
"structure_string": "Zr4 O8\n1.0\n0.000000 5.173242 -0.035591\n5.260571 0.000000 0.000000\n0.000000 -0.898774 -5.267202\nZr O\n4 8\ndirect\n0.276666 0.041712 0.209657 Zr\n0.276667 0.458287 0.709657 Zr\n0.723334 0.541712 0.290342 Zr\n0.723334 0.958287 0.790342 Zr\n0.928410 0.838130 0.160291 O\n0.928410 0.661869 0.660291 O\n0.448209 0.742076 0.979693 O\n0.551791 0.242076 0.520307 O\n0.448209 0.757924 0.479693 O\n0.551791 0.257924 0.020307 O\n0.071590 0.338131 0.339708 O\n0.071591 0.161869 0.839708 O\n",
"nsites": 12,
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"elements": [
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"density": 5.703152274668455,
"density_atomic": 0.08361728296785151,
"volume": 143.51100124376993,
"volume_molar": 7.202028750820979,
"formula_full": "Zr4 O8",
"formula_reduced": "ZrO2",
"formula_anonymous": "AB2",
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"spacegroup": 14
},
{
"id": "jvasp-30347",
"created_at": "2022-09-04T14:37:08.427626Z",
"updated_at": "2022-09-04T14:37:08.427642Z",
"structure_string": "Sb8 I4 O10\n1.0\n5.221482 0.000000 0.000000\n0.000000 7.097452 -0.847746\n0.000000 -0.086095 13.697760\nSb I O\n8 4 10\ndirect\n0.625650 0.182005 0.297063 Sb\n0.125650 0.817995 0.202937 Sb\n0.374350 0.817995 0.702937 Sb\n0.874349 0.182006 0.797063 Sb\n0.721934 0.835467 0.447355 Sb\n0.221935 0.164533 0.052645 Sb\n0.278065 0.164533 0.552645 Sb\n0.778065 0.835468 0.947355 Sb\n0.788901 0.504632 0.620237 I\n0.288901 0.495369 0.879763 I\n0.711099 0.504631 0.120237 I\n0.211099 0.495369 0.379763 I\n0.500000 0.000000 0.000000 O\n0.505659 0.935626 0.582759 O\n0.005659 0.064375 0.917241 O\n0.494341 0.064375 0.417242 O\n0.994341 0.935625 0.082759 O\n0.838165 0.928755 0.290572 O\n0.338165 0.071245 0.209428 O\n0.161834 0.071246 0.709428 O\n0.661834 0.928755 0.790572 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 22,
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"elements": [
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"I",
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],
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"density": 5.374290178585094,
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"volume": 507.247173389083,
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"formula_full": "Sb8 I4 O10",
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"formula_anonymous": "A2B4C5",
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},
{
"id": "jvasp-12839",
"created_at": "2022-09-04T14:37:08.485396Z",
"updated_at": "2022-09-04T14:37:08.485419Z",
"structure_string": "K12 Ga4 S12\n1.0\n7.730199 -0.037233 0.000000\n-1.601452 7.992286 0.000000\n0.000000 0.000000 12.457551\nK Ga S\n12 4 12\ndirect\n0.268243 0.609009 0.095176 K\n0.231757 0.890992 0.595176 K\n0.731757 0.390992 0.904824 K\n0.768243 0.109008 0.404824 K\n0.288324 0.427555 0.814567 K\n0.211677 0.072445 0.314567 K\n0.711677 0.572446 0.185433 K\n0.788324 0.927556 0.685433 K\n0.148213 0.524621 0.377671 K\n0.351788 0.975380 0.877671 K\n0.851788 0.475380 0.622329 K\n0.648213 0.024621 0.122329 K\n0.601589 0.665250 0.437163 Ga\n0.898412 0.834751 0.937163 Ga\n0.398412 0.334751 0.562837 Ga\n0.101589 0.165250 0.062837 Ga\n0.468602 0.625253 0.607263 S\n0.031399 0.874748 0.107263 S\n0.531399 0.374748 0.392737 S\n0.968602 0.125253 0.892737 S\n0.464670 0.810217 0.318841 S\n0.035330 0.689784 0.818840 S\n0.535330 0.189784 0.681159 S\n0.964670 0.310217 0.181159 S\n0.895620 0.766285 0.448828 S\n0.604381 0.733717 0.948828 S\n0.104381 0.233716 0.551172 S\n0.395620 0.266284 0.051172 S\n",
"nsites": 28,
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"elements": [
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"Ga",
"S"
],
"chemical_system": "Ga-K-S",
"density": 2.4465106069811036,
"density_atomic": 0.03641522641029175,
"volume": 768.9091284102681,
"volume_molar": 16.537425010484103,
"formula_full": "K12 Ga4 S12",
"formula_reduced": "K3GaS3",
"formula_anonymous": "AB3C3",
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"spacegroup": 14
},
{
"id": "jvasp-29524",
"created_at": "2022-09-04T14:37:08.523056Z",
"updated_at": "2022-09-04T14:37:08.523077Z",
"structure_string": "V4 Te4 O16\n1.0\n4.347808 0.021049 0.000000\n-0.136900 5.449298 0.000000\n0.000000 0.000000 13.481009\nV Te O\n4 4 16\ndirect\n0.332026 0.833343 0.660069 V\n0.667975 0.166658 0.339931 V\n0.667975 0.666658 0.160069 V\n0.332026 0.333343 0.839931 V\n0.047655 0.648926 0.390446 Te\n0.047655 0.148926 0.109554 Te\n0.952345 0.851074 0.890446 Te\n0.952345 0.351074 0.609554 Te\n0.711751 0.322227 0.835376 O\n0.185064 0.127564 0.952846 O\n0.288249 0.677774 0.164624 O\n0.288249 0.177773 0.335376 O\n0.745538 0.380579 0.079260 O\n0.254463 0.619422 0.920740 O\n0.792863 0.484803 0.276897 O\n0.207137 0.015197 0.776897 O\n0.814936 0.372436 0.452846 O\n0.792863 0.984803 0.223103 O\n0.814936 0.872437 0.047154 O\n0.711751 0.822227 0.664624 O\n0.745538 0.880579 0.420740 O\n0.185064 0.627564 0.547154 O\n0.207137 0.515197 0.723104 O\n0.254463 0.119421 0.579260 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"Te",
"O"
],
"chemical_system": "O-Te-V",
"density": 5.043182891527153,
"density_atomic": 0.07513202760716721,
"volume": 319.4376721134906,
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"formula_full": "V4 Te4 O16",
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"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "jvasp-34190",
"created_at": "2022-09-04T14:37:08.530154Z",
"updated_at": "2022-09-04T14:37:08.530173Z",
"structure_string": "Rh6 Se16\n1.0\n0.000000 6.038465 0.006282\n6.042754 0.000000 0.000000\n0.000000 -5.892413 -12.117721\nRh Se\n6 16\ndirect\n0.257545 0.985376 0.251013 Rh\n0.742455 0.014623 0.748987 Rh\n0.500000 0.000000 0.000000 Rh\n0.742455 0.485377 0.248987 Rh\n0.257545 0.514623 0.751013 Rh\n0.500000 0.500000 0.500000 Rh\n0.808576 0.875064 0.191353 Se\n0.824961 0.886762 0.939891 Se\n0.808576 0.624935 0.691352 Se\n0.824961 0.613237 0.439891 Se\n0.323865 0.619812 0.943603 Se\n0.308378 0.607929 0.187646 Se\n0.191423 0.375064 0.308648 Se\n0.676135 0.380187 0.056397 Se\n0.691622 0.392071 0.812354 Se\n0.308378 0.892070 0.687646 Se\n0.676136 0.119813 0.556397 Se\n0.175038 0.113237 0.060109 Se\n0.691622 0.107929 0.312354 Se\n0.191424 0.124936 0.808648 Se\n0.175039 0.386762 0.560109 Se\n0.323864 0.880187 0.443604 Se\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Rh-Se",
"density": 7.066875411206551,
"density_atomic": 0.04978058757323464,
"volume": 441.93933965995745,
"volume_molar": 12.097367776425973,
"formula_full": "Rh6 Se16",
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"formula_anonymous": "A3B8",
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"spacegroup": 14
},
{
"id": "jvasp-29640",
"created_at": "2022-09-04T14:37:08.588021Z",
"updated_at": "2022-09-04T14:37:08.588038Z",
"structure_string": "Sn4 P4 Se12\n1.0\n6.951831 0.000000 -0.132699\n0.000000 7.664654 0.000000\n-0.003899 0.000000 9.821702\nSn P Se\n4 4 12\ndirect\n0.461833 0.880219 0.720507 Sn\n0.538166 0.119780 0.279493 Sn\n0.961833 0.619780 0.220507 Sn\n0.038166 0.380220 0.779493 Sn\n0.942373 0.891796 0.566445 P\n0.442373 0.608203 0.066445 P\n0.057626 0.108203 0.433555 P\n0.557626 0.391796 0.933554 P\n0.384951 0.494227 0.268869 Se\n0.884950 0.005773 0.768868 Se\n0.615049 0.505772 0.731131 Se\n0.336112 0.185877 0.940548 Se\n0.663888 0.814123 0.059452 Se\n0.836112 0.314123 0.440548 Se\n0.826828 0.297076 0.039634 Se\n0.673171 0.797076 0.460365 Se\n0.173171 0.702923 0.960365 Se\n0.326828 0.202923 0.539634 Se\n0.115049 0.994227 0.231131 Se\n0.163888 0.685877 0.559452 Se\n",
"nsites": 20,
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],
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"density": 4.9063102285200815,
"density_atomic": 0.03821683991499743,
"volume": 523.3295072142112,
"volume_molar": 15.757819781527076,
"formula_full": "Sn4 P4 Se12",
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"spacegroup": 14
},
{
"id": "jvasp-10139",
"created_at": "2022-09-04T14:37:08.862386Z",
"updated_at": "2022-09-04T14:37:08.862407Z",
"structure_string": "K4 Cd4 O6\n1.0\n0.000000 6.477876 0.014232\n6.604627 0.000000 0.000000\n0.000000 -3.225012 -6.059620\nK Cd O\n4 4 6\ndirect\n0.847217 0.344140 0.094514 K\n0.847217 0.155861 0.594513 K\n0.152784 0.655861 0.905487 K\n0.152784 0.844140 0.405487 K\n0.341268 0.128913 0.081365 Cd\n0.341268 0.371087 0.581365 Cd\n0.658734 0.871087 0.918636 Cd\n0.658733 0.628914 0.418636 Cd\n0.000000 0.500000 0.500000 O\n0.641451 0.590968 0.740170 O\n0.358550 0.090968 0.759830 O\n0.358550 0.409032 0.259830 O\n0.000000 0.000000 0.000000 O\n0.641451 0.909033 0.240170 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.501826872636947,
"density_atomic": 0.054064205985233184,
"volume": 258.95136615571283,
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"formula_full": "K4 Cd4 O6",
"formula_reduced": "K2Cd2O3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-30202",
"created_at": "2022-09-04T14:37:10.449216Z",
"updated_at": "2022-09-04T14:37:10.449236Z",
"structure_string": "Lu4 H12 O12\n1.0\n5.760229 0.000000 0.488258\n0.000000 10.176132 0.000000\n0.423003 0.000000 4.921959\nLu H O\n4 12 12\ndirect\n0.093824 0.340013 0.947243 Lu\n0.406175 0.840013 0.052757 Lu\n0.593824 0.159987 0.947244 Lu\n0.906175 0.659987 0.052757 Lu\n0.865302 0.194095 0.369269 H\n0.843028 0.930700 0.797941 H\n0.698069 0.865144 0.444875 H\n0.656971 0.430700 0.202060 H\n0.634697 0.694095 0.630732 H\n0.801931 0.365144 0.555126 H\n0.343028 0.569299 0.797941 H\n0.301931 0.134856 0.555126 H\n0.198069 0.634856 0.444874 H\n0.156971 0.069299 0.202060 H\n0.134697 0.805905 0.630731 H\n0.365302 0.305905 0.369269 H\n0.667358 0.794698 0.317500 O\n0.832641 0.294698 0.682501 O\n0.606896 0.672087 0.829259 O\n0.682360 0.962954 0.786874 O\n0.317639 0.037046 0.213126 O\n0.332641 0.205302 0.682501 O\n0.167358 0.705301 0.317499 O\n0.106896 0.827913 0.829259 O\n0.182360 0.537045 0.786874 O\n0.893103 0.172087 0.170741 O\n0.393103 0.327913 0.170741 O\n0.817640 0.462954 0.213126 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.240965060059543,
"density_atomic": 0.09776262813378837,
"volume": 286.40801228954217,
"volume_molar": 6.159962017140831,
"formula_full": "Lu4 H12 O12",
"formula_reduced": "Lu(HO)3",
"formula_anonymous": "AB3C3",
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"spacegroup": 14
},
{
"id": "jvasp-43448",
"created_at": "2022-09-04T14:37:09.180318Z",
"updated_at": "2022-09-04T14:37:09.180339Z",
"structure_string": "Al4 Cu4 O12\n1.0\n0.000000 4.691396 0.001200\n6.750099 0.000000 0.000000\n0.000000 -0.490699 -6.204032\nAl Cu O\n4 4 12\ndirect\n0.481694 0.199032 0.747306 Al\n0.518307 0.699032 0.752694 Al\n0.481694 0.300968 0.247306 Al\n0.518307 0.800968 0.252694 Al\n-0.000000 0.000000 0.500000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.695233 0.811266 0.998365 O\n0.695233 0.688734 0.498366 O\n0.660718 0.055734 0.330070 O\n0.660717 0.444266 0.830070 O\n0.339283 0.555734 0.169930 O\n0.149674 0.895588 0.258819 O\n0.304768 0.311266 0.501634 O\n0.304768 0.188734 0.001634 O\n0.850327 0.104412 0.741181 O\n0.149674 0.604412 0.758819 O\n0.339283 0.944266 0.669930 O\n0.850327 0.395588 0.241181 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.683408984237602,
"density_atomic": 0.10180111087844511,
"volume": 196.4615103648609,
"volume_molar": 5.915594346696957,
"formula_full": "Al4 Cu4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 14
},
{
"id": "jvasp-50024",
"created_at": "2022-09-04T14:37:09.273323Z",
"updated_at": "2022-09-04T14:37:09.273340Z",
"structure_string": "Sr4 Ca4 I16\n1.0\n0.000000 9.493095 0.047013\n7.323866 0.000000 0.000000\n0.000000 -9.089397 -15.283017\nSr Ca I\n4 4 16\ndirect\n0.252287 0.404935 0.630213 Sr\n0.252287 0.095066 0.130213 Sr\n0.747712 0.904935 0.869787 Sr\n0.747712 0.595066 0.369787 Sr\n0.249508 0.095448 0.871989 Ca\n0.249508 0.404552 0.371989 Ca\n0.750492 0.595448 0.628011 Ca\n0.750492 0.904552 0.128011 Ca\n0.007520 0.251008 0.430488 I\n0.007520 0.248993 0.930488 I\n0.492849 0.736162 0.171703 I\n0.497365 0.737146 0.435281 I\n0.492849 0.763838 0.671704 I\n0.502634 0.237146 0.064719 I\n0.497365 0.762854 0.935282 I\n-0.007520 0.751008 0.069512 I\n0.502634 0.262854 0.564719 I\n0.507151 0.263838 0.828297 I\n0.007454 0.748505 0.815413 I\n-0.007520 0.748993 0.569512 I\n0.992546 0.251495 0.184587 I\n0.992546 0.248505 0.684587 I\n0.507151 0.236162 0.328297 I\n0.007454 0.751496 0.315413 I\n",
"nsites": 24,
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"elements": [
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"Ca",
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],
"chemical_system": "Ca-I-Sr",
"density": 3.9831120251865584,
"density_atomic": 0.022653481874381733,
"volume": 1059.4397864789612,
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"formula_full": "Sr4 Ca4 I16",
"formula_reduced": "SrCaI4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0165866666666665,
"spacegroup": 14
}
]
}