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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=1157",
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"results": [
{
"id": "jvasp-43072",
"created_at": "2022-09-04T14:38:11.752810Z",
"updated_at": "2022-09-04T14:38:11.752837Z",
"structure_string": "Pr4 S4 O4\n1.0\n-5.907468 0.000233 0.001278\n-0.000173 -5.914836 -0.001860\n0.001354 2.955640 6.532158\nPr S O\n4 4 4\ndirect\n0.004983 0.659017 0.320784 Pr\n0.004969 0.337040 0.676802 Pr\n0.504969 0.837046 0.676818 Pr\n0.504982 0.159013 0.320772 Pr\n0.131807 0.871604 0.998819 S\n0.378113 0.371657 0.998789 S\n0.631876 0.624410 0.998779 S\n0.878172 0.124471 0.998788 S\n0.254984 0.492397 0.498797 O\n0.254984 0.992391 0.498794 O\n0.754969 0.503659 0.498787 O\n0.754966 0.003662 0.498795 O\n",
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{
"id": "jvasp-38190",
"created_at": "2022-09-04T14:37:54.389832Z",
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"structure_string": "Rb3 Zn1\n1.0\n-3.088302 3.088302 5.981550\n3.088302 -3.088302 5.981550\n3.088302 3.088302 -5.981550\nRb Zn\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Zn\n",
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{
"id": "jvasp-20822",
"created_at": "2022-09-04T14:38:34.781309Z",
"updated_at": "2022-09-04T14:38:34.781330Z",
"structure_string": "Na4 Mg4 F12\n1.0\n5.367134 0.000000 0.000000\n-0.000000 5.527866 0.000000\n0.000000 0.000000 7.691164\nNa Mg F\n4 4 12\ndirect\n0.012999 0.949480 0.750000 Na\n0.512999 0.550522 0.250000 Na\n0.487000 0.449479 0.750000 Na\n0.987000 0.050521 0.250000 Na\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.595038 0.031127 0.750000 F\n0.095038 0.468873 0.250000 F\n0.700622 0.296345 0.049660 F\n0.200623 0.203655 0.950340 F\n0.799376 0.796346 0.450340 F\n0.200623 0.203655 0.549660 F\n0.299377 0.703656 0.950340 F\n0.799376 0.796346 0.049660 F\n0.404961 0.968873 0.250000 F\n0.700622 0.296345 0.450340 F\n0.299377 0.703656 0.549660 F\n0.904961 0.531128 0.750000 F\n",
"nsites": 20,
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"Mg",
"F"
],
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"density_atomic": 0.08764718625928059,
"volume": 228.1875876863336,
"volume_molar": 6.870888863659718,
"formula_full": "Na4 Mg4 F12",
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"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-28761",
"created_at": "2022-09-04T14:38:16.345862Z",
"updated_at": "2022-09-04T14:38:16.345894Z",
"structure_string": "Mo3 W1 Se2 S6\n1.0\n3.225722 -0.000001 0.000000\n-1.612862 2.793461 0.002588\n-0.000001 -0.024961 25.322881\nMo W Se S\n3 1 2 6\ndirect\n0.333090 0.666179 0.005563 Mo\n0.333844 0.667686 0.495914 Mo\n0.666609 0.333220 0.250762 Mo\n0.666460 0.332921 0.750677 W\n0.333133 0.666266 0.818646 Se\n0.333110 0.666220 0.682709 Se\n0.333289 0.666582 0.312197 S\n0.666410 0.332820 -0.055895 S\n0.667169 0.334339 0.434484 S\n0.666443 0.332885 0.066995 S\n0.667191 0.334379 0.557370 S\n0.333252 0.666506 0.189327 S\n",
"nsites": 12,
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"elements": [
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"Se",
"S"
],
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"density": 5.981664944448548,
"density_atomic": 0.05258940587185711,
"volume": 228.18284027090948,
"volume_molar": 11.451243192733445,
"formula_full": "Mo3 W1 Se2 S6",
"formula_reduced": "Mo3W(SeS3)2",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 187
},
{
"id": "jvasp-21871",
"created_at": "2022-09-04T14:37:29.029652Z",
"updated_at": "2022-09-04T14:37:29.029680Z",
"structure_string": "Er4 As4 Pd4\n1.0\n4.089750 0.000000 0.000000\n-0.000000 7.019382 0.000000\n0.000000 0.000000 7.948333\nEr As Pd\n4 4 4\ndirect\n0.250000 0.535145 0.192392 Er\n0.750000 0.464854 0.807607 Er\n0.250000 0.035146 0.307608 Er\n0.750000 0.964854 0.692392 Er\n0.250000 0.742568 0.879017 As\n0.750000 0.257432 0.120983 As\n0.250000 0.242568 0.620982 As\n0.750000 0.757431 0.379017 As\n0.750000 0.358403 0.437030 Pd\n0.250000 0.641597 0.562970 Pd\n0.750000 0.858403 0.062970 Pd\n0.250000 0.141597 0.937029 Pd\n",
"nsites": 12,
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"elements": [
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"As",
"Pd"
],
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"density": 10.147651093345914,
"density_atomic": 0.05259077289765036,
"volume": 228.17690896754502,
"volume_molar": 11.450945533202187,
"formula_full": "Er4 As4 Pd4",
"formula_reduced": "ErAsPd",
"formula_anonymous": "ABC",
"energy_above_hull": 1.1892858166666669,
"spacegroup": 62
},
{
"id": "jvasp-42654",
"created_at": "2022-09-04T14:35:52.794087Z",
"updated_at": "2022-09-04T14:35:52.794112Z",
"structure_string": "Li4 Ti1 Te3 O12\n1.0\n0.000000 4.987740 0.017769\n8.851421 0.000000 0.000000\n0.000000 -0.351848 -5.169508\nLi Ti Te O\n4 1 3 12\ndirect\n0.000000 0.307686 0.000000 Li\n0.500000 0.132144 -0.000000 Li\n-0.000000 0.695196 0.500000 Li\n0.500000 0.838232 0.500000 Li\n0.000000 0.894405 0.000000 Ti\n0.500000 0.598713 -0.000000 Te\n-0.000000 0.079201 0.500000 Te\n0.500000 0.396007 0.500000 Te\n0.783510 0.055879 0.797013 O\n0.292530 0.576935 0.665404 O\n0.199645 0.911322 0.686240 O\n0.214507 0.226096 0.696102 O\n0.785493 0.226096 0.303898 O\n0.279562 0.440217 0.146137 O\n0.707469 0.576935 0.334596 O\n0.216490 0.055879 0.202988 O\n0.720438 0.440217 0.853863 O\n0.265623 0.748221 0.140636 O\n0.800355 0.911322 0.313761 O\n0.734376 0.748221 0.859364 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ti",
"Te",
"O"
],
"chemical_system": "Li-O-Te-Ti",
"density": 4.733526619866927,
"density_atomic": 0.08765350716224314,
"volume": 228.1711325364403,
"volume_molar": 6.870393387515296,
"formula_full": "Li4 Ti1 Te3 O12",
"formula_reduced": "Li4Ti(TeO4)3",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 2.3288721816666667,
"spacegroup": 3
},
{
"id": "jvasp-10039",
"created_at": "2022-09-04T14:38:11.355408Z",
"updated_at": "2022-09-04T14:38:11.355434Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n6.802713 -0.023364 0.033924\n-3.211122 5.994765 -0.040823\n-3.282825 -2.087606 5.597668\nMg Sb O\n2 4 8\ndirect\n0.249800 0.124773 0.875016 Mg\n0.750193 0.875449 0.124760 Mg\n0.065986 0.587105 0.005007 Sb\n0.582236 0.995156 0.559979 Sb\n0.435112 0.439538 0.522970 Sb\n0.916721 0.478209 0.412114 Sb\n0.002627 0.246410 0.293125 O\n0.953148 0.707280 0.209092 O\n0.498442 0.790411 0.243844 O\n0.525388 0.254047 0.219450 O\n0.465881 0.271201 0.746128 O\n0.973755 0.194160 0.728005 O\n0.546397 0.756391 0.754072 O\n0.034311 0.779861 0.806436 O\n",
"nsites": 14,
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"elements": [
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"Sb",
"O"
],
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"density": 4.829795712616381,
"density_atomic": 0.06135807730826723,
"volume": 228.16881842080923,
"volume_molar": 9.814748154092813,
"formula_full": "Mg2 Sb4 O8",
"formula_reduced": "Mg(SbO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 82
},
{
"id": "jvasp-18368",
"created_at": "2022-09-04T14:38:09.148733Z",
"updated_at": "2022-09-04T14:38:09.148759Z",
"structure_string": "K2 Os1 Cl6\n1.0\n5.939994 -0.000000 3.429457\n1.979998 5.600280 3.429457\n0.000000 -0.000000 6.858914\nK Os Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Os\n0.757416 0.242584 0.757416 Cl\n0.757416 0.242584 0.242584 Cl\n0.757416 0.757416 0.242584 Cl\n0.242584 0.757416 0.242584 Cl\n0.242584 0.242584 0.757416 Cl\n0.242584 0.757416 0.757416 Cl\n",
"nsites": 9,
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"elements": [
"K",
"Os",
"Cl"
],
"chemical_system": "Cl-K-Os",
"density": 3.5016570428226665,
"density_atomic": 0.03944494950409865,
"volume": 228.16609257073145,
"volume_molar": 15.267203623557057,
"formula_full": "K2 Os1 Cl6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
"id": "jvasp-117105",
"created_at": "2022-09-04T14:38:48.594982Z",
"updated_at": "2022-09-04T14:38:48.595014Z",
"structure_string": "Mg6 Si6\n1.0\n6.066636 0.651597 0.786882\n4.432636 4.192898 0.786882\n0.248535 0.114677 10.155927\nMg Si\n6 6\ndirect\n0.071803 0.071803 0.867890 Mg\n0.928198 0.928199 0.132110 Mg\n0.496176 0.496176 0.350169 Mg\n0.503825 0.503825 0.649830 Mg\n0.215083 0.215084 0.148957 Mg\n0.784917 0.784918 0.851043 Mg\n0.215410 0.215410 0.642819 Si\n0.150288 0.150288 0.424482 Si\n0.411968 0.411968 0.942930 Si\n0.588033 0.588034 0.057070 Si\n0.784591 0.784592 0.357181 Si\n0.849713 0.849713 0.575517 Si\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.2877669277592183,
"density_atomic": 0.05259447598247732,
"volume": 228.16084343150388,
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"formula_full": "Mg6 Si6",
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"spacegroup": 12
},
{
"id": "jvasp-46394",
"created_at": "2022-09-04T14:38:09.485568Z",
"updated_at": "2022-09-04T14:38:09.485603Z",
"structure_string": "Li4 Mn4 B4 O16\n1.0\n4.433910 0.000000 0.000000\n0.000000 5.472424 0.000000\n0.000000 0.000000 9.402558\nLi Mn B O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.989434 0.250000 0.729442 Mn\n0.510566 0.250000 0.229442 Mn\n0.489434 0.749999 0.770559 Mn\n0.010566 0.749999 0.270559 Mn\n0.561960 0.749999 0.090760 B\n0.938041 0.749999 0.590761 B\n0.061960 0.250000 0.409240 B\n0.438041 0.250000 0.909240 B\n0.244289 0.749999 0.102775 O\n0.255711 0.749999 0.602775 O\n0.680925 0.749999 0.946550 O\n0.819075 0.749999 0.446550 O\n0.775388 0.539003 0.669790 O\n0.724612 0.539003 0.169790 O\n0.224612 0.460996 0.330211 O\n0.224612 0.039003 0.330211 O\n0.744289 0.250000 0.397225 O\n0.319075 0.250000 0.053450 O\n0.755711 0.250000 0.897225 O\n0.180925 0.250000 0.553450 O\n0.775388 0.960996 0.669790 O\n0.275388 0.039003 0.830211 O\n0.275388 0.460996 0.830211 O\n0.724612 0.960996 0.169790 O\n",
"nsites": 28,
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],
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"formula_full": "Li4 Mn4 B4 O16",
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"spacegroup": 62
},
{
"id": "jvasp-119181",
"created_at": "2022-09-04T14:38:53.191893Z",
"updated_at": "2022-09-04T14:38:53.191922Z",
"structure_string": "K4 S2 O8\n1.0\n5.744561 -0.038163 0.004653\n-2.698538 5.071423 0.004653\n-0.006769 -0.011185 7.858863\nK S O\n4 2 8\ndirect\n0.308753 0.691246 0.249999 K\n0.691246 0.308755 0.749999 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.651071 0.348930 0.249999 S\n0.348929 0.651071 0.749999 S\n0.738040 0.261977 0.095419 O\n0.261960 0.738024 0.904580 O\n0.261976 0.738040 0.595419 O\n0.738023 0.261961 0.404580 O\n0.355273 0.230512 0.249981 O\n0.644727 0.769489 0.750018 O\n0.230511 0.355274 0.749981 O\n0.769488 0.644727 0.250018 O\n",
"nsites": 14,
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],
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"volume": 228.14429287358996,
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"formula_full": "K4 S2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 63
},
{
"id": "jvasp-43598",
"created_at": "2022-09-04T14:36:37.089237Z",
"updated_at": "2022-09-04T14:36:37.089264Z",
"structure_string": "Li4 Mn4 F12\n1.0\n6.110325 -0.000000 0.000000\n-0.000000 6.110325 -0.000000\n0.000000 0.000000 6.110325\nLi Mn F\n4 4 12\ndirect\n0.659713 0.659713 0.659713 Li\n0.840286 0.340286 0.159713 Li\n0.340286 0.159713 0.840286 Li\n0.159713 0.840286 0.340286 Li\n0.110080 0.610079 0.889919 Mn\n0.389920 0.389920 0.389920 Mn\n0.889919 0.110080 0.610079 Mn\n0.610079 0.889919 0.110080 Mn\n0.765549 0.615777 0.980816 F\n0.615777 0.980816 0.765549 F\n0.980816 0.765549 0.615777 F\n0.480817 0.734450 0.384223 F\n0.115777 0.519183 0.234451 F\n0.019183 0.265549 0.884222 F\n0.234451 0.115777 0.519183 F\n0.384223 0.480817 0.734450 F\n0.734450 0.384223 0.480817 F\n0.519183 0.234451 0.115777 F\n0.265549 0.884222 0.019183 F\n0.884222 0.019183 0.265549 F\n",
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],
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"volume": 228.13553173364053,
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"formula_full": "Li4 Mn4 F12",
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"formula_anonymous": "ABC3",
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}
]
}