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{
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"results": [
{
"id": "jvasp-10141",
"created_at": "2022-09-04T14:37:10.371516Z",
"updated_at": "2022-09-04T14:37:10.371529Z",
"structure_string": "Hg6 S4 F4\n1.0\n6.725481 0.000000 -2.377816\n-3.362740 5.824438 -2.377816\n-0.000000 -0.000000 7.133450\nHg S F\n6 4 4\ndirect\n0.750000 0.921507 0.171506 Hg\n0.328494 0.250000 0.578493 Hg\n0.578494 0.328494 0.250000 Hg\n0.171507 0.750000 0.921506 Hg\n0.921506 0.171507 0.749999 Hg\n0.250000 0.578494 0.328493 Hg\n0.919924 0.500000 -0.000001 S\n0.500000 0.000000 0.919924 S\n0.580076 0.580076 0.580075 S\n0.000000 0.919925 0.500000 S\n0.431963 0.500000 -0.000000 F\n0.500000 0.000000 0.431962 F\n0.000000 0.431963 0.500000 F\n0.068037 0.068037 0.068037 F\n",
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"formula_full": "Hg6 S4 F4",
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{
"id": "jvasp-23869",
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"updated_at": "2022-09-04T14:37:41.769095Z",
"structure_string": "Bi4 Pd6 S4\n1.0\n6.889098 -0.000000 -2.435664\n-3.444548 5.966134 -2.435664\n0.000000 0.000000 7.306992\nBi Pd S\n4 6 4\ndirect\n0.492221 0.500000 0.000000 Bi\n0.500000 0.000000 0.492222 Bi\n-0.000000 0.492221 0.500000 Bi\n0.007778 0.007778 0.007778 Bi\n0.250000 0.530138 0.280139 Pd\n0.969861 0.219861 0.750001 Pd\n0.219861 0.749999 0.969861 Pd\n0.530139 0.280139 0.250000 Pd\n0.280139 0.250000 0.530139 Pd\n0.750000 0.969861 0.219862 Pd\n0.944508 0.500000 0.000001 S\n0.555492 0.555492 0.555492 S\n0.500000 -0.000000 0.944508 S\n-0.000001 0.944507 0.500000 S\n",
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"elements": [
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],
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"density": 8.861510774384644,
"density_atomic": 0.04661589615138586,
"volume": 300.32673735445906,
"volume_molar": 12.918642045286445,
"formula_full": "Bi4 Pd6 S4",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 199
},
{
"id": "jvasp-11793",
"created_at": "2022-09-04T14:37:04.205931Z",
"updated_at": "2022-09-04T14:37:04.205962Z",
"structure_string": "K4 Mn4 O6\n1.0\n0.000000 6.013595 -0.001336\n6.418357 0.000000 0.000000\n0.000000 -2.733185 -5.856814\nK Mn O\n4 4 6\ndirect\n0.816592 0.361418 0.072760 K\n0.816592 0.138582 0.572760 K\n0.183408 0.638582 0.927240 K\n0.183408 0.861418 0.427240 K\n0.331222 0.119552 0.071595 Mn\n0.331222 0.380448 0.571594 Mn\n0.668778 0.880448 0.928405 Mn\n0.668778 0.619553 0.428406 Mn\n0.000000 0.500000 0.500000 O\n0.588406 0.627488 0.713994 O\n0.411595 0.127488 0.786006 O\n0.411594 0.372512 0.286006 O\n0.000000 0.000000 0.000000 O\n0.588405 0.872512 0.213994 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 3.46782384865378,
"density_atomic": 0.06192464622930203,
"volume": 226.08122698285777,
"volume_molar": 9.724949800601996,
"formula_full": "K4 Mn4 O6",
"formula_reduced": "K2Mn2O3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-16694",
"created_at": "2022-09-04T14:37:41.611692Z",
"updated_at": "2022-09-04T14:37:41.611729Z",
"structure_string": "Er2 Al3 Si2\n1.0\n4.031964 0.000000 0.000000\n-2.015982 4.976392 -0.936928\n0.000000 0.002341 6.606601\nEr Al Si\n2 3 2\ndirect\n0.380842 0.761685 0.678384 Er\n0.619157 0.238315 0.321615 Er\n0.695115 0.390231 0.866454 Al\n0.000000 0.000000 0.000000 Al\n0.304884 0.609769 0.133545 Al\n0.905589 0.811179 0.361760 Si\n0.094410 0.188821 0.638239 Si\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.907661041307674,
"density_atomic": 0.05280314129761463,
"volume": 132.56787054667566,
"volume_molar": 11.404891095507699,
"formula_full": "Er2 Al3 Si2",
"formula_reduced": "Er2Al3Si2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 12
},
{
"id": "jvasp-98053",
"created_at": "2022-09-04T14:36:07.627986Z",
"updated_at": "2022-09-04T14:36:07.627997Z",
"structure_string": "Bi2 Pd3 S2\n1.0\n5.172403 -0.063530 2.497890\n1.541224 4.937856 2.497890\n-0.087503 -0.063530 5.743305\nBi Pd S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 Bi\n0.499999 0.500000 0.500000 Bi\n-0.000001 0.500000 -0.000000 Pd\n0.500000 -0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.718347 0.718348 0.718348 S\n0.281652 0.281652 0.281652 S\n",
"nsites": 7,
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"elements": [
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],
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"density": 8.935551653189723,
"density_atomic": 0.04700538751524132,
"volume": 148.9190999165846,
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"formula_full": "Bi2 Pd3 S2",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 166
},
{
"id": "jvasp-56677",
"created_at": "2022-09-04T14:38:31.035707Z",
"updated_at": "2022-09-04T14:38:31.035717Z",
"structure_string": "Na8 Mn8 O12\n1.0\n6.378173 -0.000000 0.000000\n-0.000000 6.378173 -0.000000\n0.000000 -0.000000 9.456884\nNa Mn O\n8 8 12\ndirect\n0.523992 0.735293 0.362011 Na\n0.476008 0.264706 0.862010 Na\n0.235293 0.976007 0.612011 Na\n0.764706 0.023992 0.112011 Na\n0.023992 0.764706 0.887989 Na\n0.976007 0.235293 0.387989 Na\n0.264706 0.476008 0.137989 Na\n0.735293 0.523992 0.637989 Na\n0.240357 0.460074 0.616312 Mn\n0.039926 0.740357 0.366312 Mn\n0.259643 0.960074 0.133687 Mn\n0.539925 0.759642 0.883687 Mn\n0.960074 0.259643 0.866312 Mn\n0.740357 0.039926 0.633687 Mn\n0.460074 0.240357 0.383687 Mn\n0.759642 0.539925 0.116312 Mn\n0.755618 0.505991 0.895954 O\n0.185847 0.185847 0.000000 O\n0.685846 0.314153 0.250000 O\n0.814153 0.814153 0.500000 O\n0.744381 0.005991 0.854045 O\n0.255619 0.994009 0.354045 O\n0.314153 0.685846 0.750000 O\n0.244381 0.494009 0.395954 O\n0.994009 0.255619 0.645954 O\n0.505991 0.755618 0.104046 O\n0.494009 0.244381 0.604045 O\n0.005991 0.744381 0.145954 O\n",
"nsites": 28,
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"elements": [
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"Mn",
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],
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"density": 3.5195513802836054,
"density_atomic": 0.0727808929899224,
"volume": 384.71635685861975,
"volume_molar": 8.274343048846427,
"formula_full": "Na8 Mn8 O12",
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"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.124118997536945,
"spacegroup": 96
},
{
"id": "jvasp-94837",
"created_at": "2022-09-04T14:35:55.873193Z",
"updated_at": "2022-09-04T14:35:55.873223Z",
"structure_string": "In2 Rh3 S2\n1.0\n2.839945 1.639644 4.570413\n-2.839945 1.639644 4.570413\n-0.000000 -3.279286 4.570413\nIn Rh S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 In\n0.499999 0.499999 0.500001 In\n-0.000000 -0.000000 0.500000 Rh\n-0.000001 0.500000 0.000000 Rh\n0.500000 -0.000001 0.000000 Rh\n0.714945 0.714945 0.714947 S\n0.285054 0.285054 0.285055 S\n",
"nsites": 7,
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"elements": [
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"Rh",
"S"
],
"chemical_system": "In-Rh-S",
"density": 7.834792890153537,
"density_atomic": 0.05481911580565393,
"volume": 127.69268342117321,
"volume_molar": 10.985475908348906,
"formula_full": "In2 Rh3 S2",
"formula_reduced": "In2Rh3S2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.7978855628571428,
"spacegroup": 166
},
{
"id": "jvasp-17799",
"created_at": "2022-09-04T14:38:09.264714Z",
"updated_at": "2022-09-04T14:38:09.264739Z",
"structure_string": "In2 Ni3 S2\n1.0\n4.715493 -0.019030 2.839566\n1.595500 4.437412 2.839566\n-0.027181 -0.019030 5.504387\nIn Ni S\n2 3 2\ndirect\n0.500000 0.500000 0.500001 In\n0.000000 0.000000 0.000000 In\n0.500000 -0.000000 0.000001 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 -0.000000 0.500000 Ni\n0.722444 0.722444 0.722446 S\n0.277556 0.277556 0.277557 S\n",
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],
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"density": 6.734163925720975,
"density_atomic": 0.06041946950498772,
"volume": 115.85669416415745,
"volume_molar": 9.967218860640381,
"formula_full": "In2 Ni3 S2",
"formula_reduced": "In2Ni3S2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 166
},
{
"id": "jvasp-12474",
"created_at": "2022-09-04T14:38:33.289106Z",
"updated_at": "2022-09-04T14:38:33.289122Z",
"structure_string": "Hg6 Cl4 O4\n1.0\n0.000000 6.376379 -0.002578\n7.039711 0.000000 0.000000\n0.000000 -2.752960 -6.337338\nHg Cl O\n6 4 4\ndirect\n0.417201 0.865823 0.757809 Hg\n0.582799 0.365823 0.742192 Hg\n0.582799 0.134177 0.242192 Hg\n0.417201 0.634177 0.257809 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.788076 0.627250 0.049993 Cl\n0.211925 0.127250 0.450007 Cl\n0.788076 0.872750 0.549993 Cl\n0.211925 0.372750 0.950007 Cl\n0.329455 0.605015 0.561922 O\n0.670545 0.105015 0.938079 O\n0.670545 0.394985 0.438079 O\n0.329455 0.894985 0.061922 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.225375647643054,
"density_atomic": 0.04920575984804688,
"volume": 284.51953680287903,
"volume_molar": 12.238690711406697,
"formula_full": "Hg6 Cl4 O4",
"formula_reduced": "Hg3(ClO)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.229200014285714,
"spacegroup": 14
},
{
"id": "jvasp-50673",
"created_at": "2022-09-04T14:36:39.226868Z",
"updated_at": "2022-09-04T14:36:39.226888Z",
"structure_string": "K4 Yb4 O6\n1.0\n0.000000 6.508832 -0.077426\n6.821851 0.000000 0.000000\n0.000000 -2.907668 -5.874435\nYb K O\n4 4 6\ndirect\n0.330005 0.623862 0.560142 Yb\n0.669996 0.123862 0.939860 Yb\n0.330005 0.876138 0.060141 Yb\n0.669996 0.376138 0.439860 Yb\n0.191126 0.343816 0.922310 K\n0.191126 0.156184 0.422309 K\n0.808875 0.843816 0.577692 K\n0.808875 0.656184 0.077692 K\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.406853 0.899495 0.758285 O\n0.593147 0.399495 0.741717 O\n0.406853 0.600505 0.258284 O\n0.593147 0.100505 0.241717 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.977958222599502,
"density_atomic": 0.05335892179814408,
"volume": 262.37411717129083,
"volume_molar": 11.28609903847319,
"formula_full": "K4 Yb4 O6",
"formula_reduced": "K2Yb2O3",
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"spacegroup": 14
},
{
"id": "jvasp-13012",
"created_at": "2022-09-04T14:36:31.207197Z",
"updated_at": "2022-09-04T14:36:31.207225Z",
"structure_string": "Cd6 Cl4 O4\n1.0\n0.000000 6.452805 -0.021523\n6.791419 0.000000 0.000000\n0.000000 -2.918061 -6.042048\nCd Cl O\n6 4 4\ndirect\n0.410731 0.874660 0.767102 Cd\n0.589269 0.374660 0.732898 Cd\n0.589269 0.125340 0.232898 Cd\n0.410730 0.625340 0.267101 Cd\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.808856 0.635737 0.066774 Cl\n0.191143 0.135737 0.433226 Cl\n0.808856 0.864264 0.566774 Cl\n0.191143 0.364264 0.933226 Cl\n0.332423 0.613396 0.562832 O\n0.667577 0.113396 0.937168 O\n0.667577 0.386604 0.437168 O\n0.332422 0.886604 0.062832 O\n",
"nsites": 14,
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],
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"density": 5.5115720408755395,
"density_atomic": 0.05278806740832591,
"volume": 265.21145189323363,
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"formula_full": "Cd6 Cl4 O4",
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"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
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},
{
"id": "jvasp-87978",
"created_at": "2022-09-04T14:35:51.711218Z",
"updated_at": "2022-09-04T14:35:51.711234Z",
"structure_string": "Hg12 Te8 I8\n1.0\n8.624853 0.000391 1.270532\n3.030121 8.075051 1.270532\n0.002744 0.001901 14.613257\nHg Te I\n12 8 8\ndirect\n0.676780 0.323219 0.750000 Hg\n0.500000 -0.000000 -0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.248211 0.694995 0.983815 Hg\n0.305005 0.751789 0.516185 Hg\n0.751789 0.305005 0.016185 Hg\n0.694994 0.248211 0.483815 Hg\n0.890072 0.863827 0.674547 Hg\n0.136172 0.109928 0.825453 Hg\n0.109928 0.136172 0.325453 Hg\n0.863827 0.890072 0.174547 Hg\n0.323219 0.676781 0.250000 Hg\n0.119105 0.592609 0.154989 Te\n0.141691 0.571246 0.635867 Te\n0.428753 0.858308 0.864134 Te\n0.858308 0.428754 0.364133 Te\n0.571246 0.141692 0.135867 Te\n0.592608 0.119105 0.654989 Te\n0.880894 0.407391 0.845011 Te\n0.407391 0.880894 0.345011 Te\n0.346628 0.388486 0.881751 I\n0.092889 0.129298 0.112583 I\n0.870701 0.907111 0.387417 I\n0.611513 0.653371 0.618249 I\n0.653371 0.611513 0.118249 I\n0.388486 0.346629 0.381751 I\n0.907110 0.870701 0.887417 I\n0.129298 0.092889 0.612583 I\n",
"nsites": 28,
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"elements": [
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"Te",
"I"
],
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"density": 7.249664276187882,
"density_atomic": 0.027513079357017755,
"volume": 1017.6977879016674,
"volume_molar": 21.88828332101595,
"formula_full": "Hg12 Te8 I8",
"formula_reduced": "Hg3(TeI)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 15
}
]
}