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{
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"results": [
{
"id": "jvasp-51743",
"created_at": "2022-09-04T14:38:14.121156Z",
"updated_at": "2022-09-04T14:38:14.121174Z",
"structure_string": "Li8 H6 Cl2 O6\n1.0\n0.000000 5.352658 -0.068893\n7.300702 0.000000 0.000000\n0.000000 -0.390596 -6.130747\nLi H Cl O\n8 6 2 6\ndirect\n0.069679 0.750000 0.916117 Li\n0.930321 0.250000 0.083883 Li\n0.395820 0.750000 0.666388 Li\n0.604180 0.250000 0.333612 Li\n0.649200 0.516212 0.855478 Li\n0.350799 0.016212 0.144522 Li\n0.350799 0.483788 0.144522 Li\n0.649200 0.983788 0.855478 Li\n0.813685 0.957094 0.240026 H\n0.186315 0.457094 0.759974 H\n0.186315 0.042906 0.759974 H\n0.813685 0.542906 0.240026 H\n0.159185 0.250000 0.393009 H\n0.840815 0.750000 0.606991 H\n0.168741 0.750000 0.321517 Cl\n0.831258 0.250000 0.678483 Cl\n0.753202 0.750000 0.742929 O\n0.246797 0.250000 0.257071 O\n0.286995 0.547385 0.842207 O\n0.713004 0.047385 0.157793 O\n0.713004 0.452615 0.157793 O\n0.286995 0.952615 0.842207 O\n",
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"formula_full": "Li8 H6 Cl2 O6",
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"formula_anonymous": "AB3C3D4",
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{
"id": "jvasp-30721",
"created_at": "2022-09-04T14:38:14.116863Z",
"updated_at": "2022-09-04T14:38:14.116878Z",
"structure_string": "Mg4 Sn8 O16\n1.0\n6.970145 -0.000105 -0.000001\n-0.000094 6.141812 -0.000002\n0.000028 0.000029 11.169373\nMg Sn O\n4 8 16\ndirect\n0.935038 0.249996 0.749999 Mg\n0.064962 0.750002 0.249998 Mg\n0.234505 0.250007 0.249994 Mg\n0.765495 0.749991 0.749995 Mg\n0.999889 0.499999 0.000014 Sn\n0.000109 -0.000001 0.500014 Sn\n0.000109 0.500001 0.500015 Sn\n0.999890 0.000001 0.000014 Sn\n0.597980 0.249987 0.549749 Sn\n0.402022 0.750010 0.049746 Sn\n0.402212 0.750010 0.450191 Sn\n0.597788 0.249988 0.950193 Sn\n0.782041 0.495276 0.632291 O\n0.217962 0.995289 0.132290 O\n0.218126 0.504712 0.367707 O\n0.217961 0.504724 0.132290 O\n0.218127 0.995300 0.367707 O\n0.781873 0.004700 0.867708 O\n0.834863 0.249993 0.079020 O\n0.885457 0.749996 0.102477 O\n0.164886 0.750006 0.920975 O\n0.165140 0.750005 0.579018 O\n0.114375 0.250005 0.897569 O\n0.114543 0.250004 0.602476 O\n0.782040 0.004708 0.632291 O\n0.885626 0.749994 0.397571 O\n0.835113 0.249993 0.420978 O\n0.781872 0.495285 0.867709 O\n",
"nsites": 28,
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"O"
],
"chemical_system": "Mg-O-Sn",
"density": 4.524700690258959,
"density_atomic": 0.0585586297177953,
"volume": 478.15326511117314,
"volume_molar": 10.283950954832434,
"formula_full": "Mg4 Sn8 O16",
"formula_reduced": "Mg(SnO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.3062452071428567,
"spacegroup": 59
},
{
"id": "jvasp-9924",
"created_at": "2022-09-04T14:38:14.112203Z",
"updated_at": "2022-09-04T14:38:14.112224Z",
"structure_string": "Ca2 Sn4 O8\n1.0\n3.309604 0.000000 0.000000\n-1.654802 5.483317 0.000000\n0.000000 -0.000000 10.944969\nCa Sn O\n2 4 8\ndirect\n0.387227 0.774455 0.750000 Ca\n0.612772 0.225546 0.250000 Ca\n0.868819 0.737639 0.073792 Sn\n0.131181 0.262362 0.926208 Sn\n0.868819 0.737639 0.426208 Sn\n0.131181 0.262362 0.573792 Sn\n0.227630 0.455260 0.386672 O\n0.772370 0.544741 0.613328 O\n0.772370 0.544741 0.886672 O\n0.227630 0.455260 0.113328 O\n0.961125 0.922251 0.250000 O\n0.038875 0.077749 0.750000 O\n0.499999 0.000000 0.000000 O\n0.499999 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Ca-O-Sn",
"density": 5.709923411379055,
"density_atomic": 0.07048457949917651,
"volume": 198.6250056320981,
"volume_molar": 8.543912445516339,
"formula_full": "Ca2 Sn4 O8",
"formula_reduced": "Ca(SnO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.374456523809524,
"spacegroup": 63
},
{
"id": "jvasp-17882",
"created_at": "2022-09-04T14:38:14.100673Z",
"updated_at": "2022-09-04T14:38:14.100695Z",
"structure_string": "Zr3 Sn3 Ir3\n1.0\n3.681477 -6.376506 0.000000\n3.681477 6.376506 0.000000\n-0.000000 0.000000 3.749043\nZr Sn Ir\n3 3 3\ndirect\n0.395071 0.395071 0.500000 Zr\n0.604930 0.000000 0.500000 Zr\n0.000000 0.604930 0.500000 Zr\n0.000000 0.267547 0.000000 Sn\n0.267547 0.000000 0.000000 Sn\n0.732454 0.732454 0.000000 Sn\n0.666667 0.333333 0.000000 Ir\n0.333333 0.666667 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 9,
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"elements": [
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"Sn",
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],
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"density": 11.38162372037378,
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"volume": 176.0172702714317,
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"formula_full": "Zr3 Sn3 Ir3",
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"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-17967",
"created_at": "2022-09-04T14:38:14.099778Z",
"updated_at": "2022-09-04T14:38:14.099805Z",
"structure_string": "Sr2 Pb2\n1.0\n4.669600 -0.000000 0.000000\n0.000000 4.683063 -1.921472\n-0.000000 -0.016458 6.627468\nSr Pb\n2 2\ndirect\n0.250000 0.867064 0.734131 Sr\n0.750000 0.132935 0.265870 Sr\n0.250000 0.586034 0.172069 Pb\n0.750000 0.413965 0.827931 Pb\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Pb-Sr",
"density": 6.762720601556639,
"density_atomic": 0.027627742620717734,
"volume": 144.78200607676303,
"volume_molar": 21.79744050273606,
"formula_full": "Sr2 Pb2",
"formula_reduced": "SrPb",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-12905",
"created_at": "2022-09-04T14:38:14.096669Z",
"updated_at": "2022-09-04T14:38:14.096680Z",
"structure_string": "K4 Zn6 O8\n1.0\n5.674155 -0.005732 -1.191966\n-0.523962 5.844879 -2.522343\n-0.040679 -0.009710 8.073541\nK Zn O\n4 6 8\ndirect\n0.515707 0.764486 0.764037 K\n0.984295 0.000450 0.235963 K\n0.484294 0.235515 0.235964 K\n0.015706 -0.000449 0.764036 K\n0.584640 0.807180 0.380711 Zn\n0.415361 0.192820 0.619290 Zn\n0.915361 0.426469 0.619290 Zn\n0.750001 0.478977 0.000000 Zn\n0.250000 0.521024 0.000000 Zn\n0.084640 0.573532 0.380711 Zn\n0.717098 0.139918 0.531808 O\n0.955561 0.626288 0.886499 O\n0.544441 0.739788 0.113501 O\n0.044441 0.373713 0.113501 O\n0.455560 0.260212 0.886499 O\n0.282903 0.860083 0.468192 O\n0.217097 0.391890 0.531808 O\n0.782904 0.608110 0.468192 O\n",
"nsites": 18,
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"elements": [
"K",
"Zn",
"O"
],
"chemical_system": "K-O-Zn",
"density": 4.204667965249469,
"density_atomic": 0.06733913865352104,
"volume": 267.30368638385926,
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"formula_full": "K4 Zn6 O8",
"formula_reduced": "K2Zn3O4",
"formula_anonymous": "A2B3C4",
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"spacegroup": 15
},
{
"id": "jvasp-17457",
"created_at": "2022-09-04T14:38:14.093431Z",
"updated_at": "2022-09-04T14:38:14.093458Z",
"structure_string": "Ba2 Mn3 Sb2 O2\n1.0\n4.059979 0.000000 -0.834982\n-0.171724 4.056346 -0.834982\n0.189065 0.197238 11.207326\nBa Mn Sb O\n2 3 2 2\ndirect\n0.585282 0.585282 0.170563 Ba\n0.414718 0.414719 0.829438 Ba\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750001 0.500000 Mn\n0.175874 0.175874 0.351749 Sb\n0.824126 0.824127 0.648252 Sb\n0.000001 0.500001 0.000000 O\n0.500000 -0.000000 0.000000 O\n",
"nsites": 9,
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"elements": [
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"Mn",
"Sb",
"O"
],
"chemical_system": "Ba-Mn-O-Sb",
"density": 6.386326754026635,
"density_atomic": 0.0484112661427215,
"volume": 185.90713933130883,
"volume_molar": 12.439544014911933,
"formula_full": "Ba2 Mn3 Sb2 O2",
"formula_reduced": "Ba2Mn3(SbO)2",
"formula_anonymous": "A2B2C2D3",
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"spacegroup": 139
},
{
"id": "jvasp-41179",
"created_at": "2022-09-04T14:38:14.088764Z",
"updated_at": "2022-09-04T14:38:14.088779Z",
"structure_string": "Mg2 Ag1 Pt1\n1.0\n-0.000000 3.230018 3.230018\n3.230018 0.000000 3.230018\n3.230018 3.230018 -0.000000\nMg Ag Pt\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.499999 0.499999 0.499999 Mg\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Pt\n",
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"formula_full": "Mg2 Ag1 Pt1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-25777",
"created_at": "2022-09-04T14:38:14.088338Z",
"updated_at": "2022-09-04T14:38:14.088363Z",
"structure_string": "Y4 Si2 C2 O14\n1.0\n6.500488 -0.004220 0.011294\n-0.311998 6.610234 -0.004002\n-2.969164 -0.785802 5.925357\nY Si C O\n4 2 2 14\ndirect\n0.256512 0.668500 0.188368 Y\n0.251117 0.914203 0.701464 Y\n0.743488 0.331499 0.811632 Y\n0.748884 0.085796 0.298536 Y\n0.262921 0.158601 0.241201 Si\n0.737080 0.841399 0.758800 Si\n0.804903 0.588866 0.267009 C\n0.195098 0.411134 0.732991 C\n0.873447 0.666753 0.907971 O\n0.733905 0.402263 0.165465 O\n0.887575 0.967154 0.658804 O\n0.126553 0.333247 0.092029 O\n0.331875 0.983769 0.087716 O\n0.977368 0.353539 0.621627 O\n0.266095 0.597737 0.834535 O\n0.478694 0.751146 0.561448 O\n0.022633 0.646460 0.378373 O\n0.656017 0.715838 0.250401 O\n0.343984 0.284162 0.749600 O\n0.112425 0.032845 0.341197 O\n0.668125 0.016231 0.912285 O\n0.521307 0.248853 0.438552 O\n",
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"density": 4.299862142978851,
"density_atomic": 0.08633977912590456,
"volume": 254.8072304877988,
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"formula_full": "Y4 Si2 C2 O14",
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"formula_anonymous": "ABC2D7",
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"spacegroup": 2
},
{
"id": "jvasp-109094",
"created_at": "2022-09-04T14:38:14.088131Z",
"updated_at": "2022-09-04T14:38:14.088151Z",
"structure_string": "Yb6 Lu2\n1.0\n7.260149 0.000000 0.000000\n-3.630075 6.287473 0.000000\n-0.000000 -0.000000 5.960363\nYb Lu\n6 2\ndirect\n0.829890 0.170110 0.750000 Yb\n0.340219 0.170110 0.750000 Yb\n0.829890 0.659780 0.750000 Yb\n0.170109 0.829890 0.250000 Yb\n0.659780 0.829890 0.250000 Yb\n0.170109 0.340219 0.250000 Yb\n0.666666 0.333333 0.250000 Lu\n0.333333 0.666666 0.750000 Lu\n",
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"volume": 272.0785954689882,
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"formula_full": "Yb6 Lu2",
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{
"id": "jvasp-19039",
"created_at": "2022-09-04T14:38:14.083437Z",
"updated_at": "2022-09-04T14:38:14.083462Z",
"structure_string": "Tm4 Sn4 O14\n1.0\n6.358168 0.000000 3.670890\n2.119389 5.994539 3.670890\n0.000000 0.000000 7.341781\nTm Sn O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 -0.000000 0.500000 Tm\n0.500000 0.500000 -0.000000 Tm\n0.000000 0.000000 0.000000 Sn\n-0.000000 -0.000000 0.500000 Sn\n0.500000 -0.000000 -0.000000 Sn\n0.000000 0.500000 -0.000000 Sn\n0.091827 0.658173 0.091827 O\n0.658173 0.091827 0.658173 O\n0.658173 0.091827 0.091827 O\n0.625000 0.625000 0.625000 O\n0.908173 0.341827 0.341827 O\n0.341827 0.908173 0.341827 O\n0.341827 0.341827 0.908173 O\n0.908173 0.908173 0.341827 O\n0.908173 0.341827 0.908173 O\n0.091827 0.658173 0.658173 O\n0.341827 0.908173 0.908173 O\n0.375000 0.375000 0.375000 O\n0.658173 0.658173 0.091827 O\n0.091827 0.091827 0.658173 O\n",
"nsites": 22,
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],
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"density": 8.1569209049768,
"density_atomic": 0.07862007724028013,
"volume": 279.826741110457,
"volume_molar": 7.659800106269323,
"formula_full": "Tm4 Sn4 O14",
"formula_reduced": "Tm2Sn2O7",
"formula_anonymous": "A2B2C7",
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"spacegroup": 227
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{
"id": "jvasp-17466",
"created_at": "2022-09-04T14:38:14.082691Z",
"updated_at": "2022-09-04T14:38:14.082712Z",
"structure_string": "Sr2 Fe1 O4\n1.0\n3.669385 -0.000000 -1.090938\n-0.324344 3.655023 -1.090938\n0.021537 0.023532 6.788924\nSr Fe O\n2 1 4\ndirect\n0.642631 0.642627 0.285257 Sr\n0.357373 0.357371 0.714742 Sr\n0.000000 0.000000 0.000000 Fe\n0.843922 0.843917 0.687838 O\n0.156082 0.156079 0.312160 O\n0.000001 0.500000 -0.000000 O\n0.500001 0.000000 0.000001 O\n",
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"elements": [
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"volume": 91.2393243733845,
"volume_molar": 7.849372203197433,
"formula_full": "Sr2 Fe1 O4",
"formula_reduced": "Sr2FeO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 139
}
]
}