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{
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{
"id": "jvasp-97001",
"created_at": "2022-09-04T14:36:08.847195Z",
"updated_at": "2022-09-04T14:36:08.847221Z",
"structure_string": "Ca4 Al4 B4 O16\n1.0\n5.799868 0.000000 0.000000\n0.000000 7.286398 -3.956868\n0.000000 -0.001622 8.684237\nCa Al B O\n4 4 4 16\ndirect\n0.011328 0.949924 0.185383 Ca\n0.511329 0.764542 0.814618 Ca\n0.011328 0.050076 0.814618 Ca\n0.511329 0.235459 0.185383 Ca\n0.739408 0.278817 0.587875 Al\n0.739408 0.721184 0.412125 Al\n0.239408 0.690942 0.412125 Al\n0.239408 0.309059 0.587875 Al\n0.474912 0.846754 0.218951 B\n0.974912 0.372197 0.218951 B\n0.974912 0.627803 0.781050 B\n0.474912 0.153247 0.781050 B\n0.779505 0.517483 0.736189 O\n0.942914 0.812250 0.884551 O\n0.493166 0.265102 0.465608 O\n0.442913 0.072302 0.884551 O\n0.993166 0.200507 0.465608 O\n0.279505 0.218706 0.736189 O\n0.442913 0.927699 0.115449 O\n0.993166 0.799494 0.534392 O\n0.692469 0.829326 0.277375 O\n0.692469 0.170674 0.722626 O\n0.192468 0.551952 0.722626 O\n0.192468 0.448049 0.277375 O\n0.279505 0.781294 0.263811 O\n0.779505 0.482517 0.263811 O\n0.493166 0.734899 0.534392 O\n0.942914 0.187751 0.115449 O\n",
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],
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"formula_full": "Ca4 Al4 B4 O16",
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{
"id": "jvasp-86014",
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"structure_string": "K2 Eu2 Si2 S8\n1.0\n6.140417 0.000000 -1.971804\n0.000000 6.612869 0.000000\n-0.016940 0.000000 8.534699\nK Eu Si S\n2 2 2 8\ndirect\n0.772367 0.693698 0.065778 K\n0.227633 0.193698 0.934223 K\n0.270653 0.210641 0.448845 Eu\n0.729348 0.710641 0.551156 Eu\n0.282882 0.677881 0.681721 Si\n0.717118 0.177881 0.318279 Si\n0.914360 0.129333 0.567664 S\n0.087218 0.677740 0.839367 S\n0.477582 0.942533 0.272040 S\n0.518768 0.443743 0.288522 S\n0.085641 0.629333 0.432336 S\n0.481232 0.943743 0.711478 S\n0.912783 0.177740 0.160634 S\n0.522418 0.442533 0.727960 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.04042303669741491,
"volume": 346.33716671996865,
"volume_molar": 14.897794060051705,
"formula_full": "K2 Eu2 Si2 S8",
"formula_reduced": "KEuSiS4",
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"spacegroup": 4
},
{
"id": "jvasp-43243",
"created_at": "2022-09-04T14:36:30.477504Z",
"updated_at": "2022-09-04T14:36:30.477523Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n4.537627 0.005059 0.018925\n-1.199800 4.945327 0.016942\n-1.700142 -0.418284 7.156113\nLi Co P O\n2 2 2 8\ndirect\n0.734246 0.710253 0.986491 Li\n0.265755 0.289748 0.013507 Li\n0.964139 0.769157 0.584884 Co\n0.035862 0.230844 0.415114 Co\n0.345145 0.812821 0.254880 P\n0.654856 0.187181 0.745119 P\n0.149556 0.615748 0.371285 O\n0.318443 0.088689 0.619353 O\n0.646258 0.329642 0.924824 O\n0.197641 0.057982 0.210814 O\n0.802360 0.942019 0.789185 O\n0.353743 0.670360 0.075175 O\n0.681558 0.911313 0.380645 O\n0.850445 0.384254 0.628714 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-Li-O-P",
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"density_atomic": 0.08704974082287231,
"volume": 160.82758969365594,
"volume_molar": 6.918045594476581,
"formula_full": "Li2 Co2 P2 O8",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-50711",
"created_at": "2022-09-04T14:36:13.359396Z",
"updated_at": "2022-09-04T14:36:13.359412Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n4.232058 0.000000 0.000000\n-0.000000 4.555303 0.000000\n0.000000 0.000000 15.005805\nLi Cu P O\n4 4 4 16\ndirect\n0.000000 0.250000 0.249494 Li\n0.000000 0.750000 0.750507 Li\n0.500000 0.750000 0.250507 Li\n0.500000 0.250000 0.749494 Li\n0.000000 0.750000 0.075933 Cu\n0.000000 0.250000 0.924068 Cu\n0.500000 0.250000 0.424067 Cu\n0.500000 0.750000 0.575933 Cu\n0.500000 0.250000 0.114791 P\n0.500000 0.750000 0.885209 P\n0.000000 0.250000 0.614791 P\n0.000000 0.750000 0.385209 P\n0.268901 0.572842 0.944165 O\n0.268901 0.072842 0.055836 O\n0.231100 0.572842 0.444165 O\n0.231100 0.072842 0.555836 O\n0.304117 0.964956 0.825946 O\n0.304117 0.464957 0.174055 O\n0.695884 0.535043 0.825946 O\n0.804117 0.035043 0.674055 O\n0.768901 0.427158 0.555836 O\n0.768901 0.927157 0.444165 O\n0.731100 0.927157 0.944165 O\n0.731100 0.427158 0.055836 O\n0.195884 0.964956 0.325945 O\n0.804117 0.535043 0.325945 O\n0.695884 0.035043 0.174055 O\n0.195884 0.464957 0.674055 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.7990029438905646,
"density_atomic": 0.09678985785299077,
"volume": 289.2865081228633,
"volume_molar": 6.2218716853027365,
"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
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"spacegroup": 60
},
{
"id": "jvasp-47895",
"created_at": "2022-09-04T14:36:50.255893Z",
"updated_at": "2022-09-04T14:36:50.255913Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n0.000000 5.663416 -0.000000\n2.706334 -2.831707 3.908007\n5.412668 0.000000 0.000000\nLi Co Si O\n2 2 2 8\ndirect\n-0.000000 0.500000 -0.000001 Li\n-0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.389789 0.279576 0.360211 Si\n0.610212 0.720425 0.639788 Si\n0.257695 0.015389 0.239749 O\n0.742306 0.984611 0.255138 O\n0.260609 0.506445 0.246777 O\n0.745837 0.506445 0.246777 O\n0.257695 0.015389 0.744861 O\n0.742306 0.984611 0.760250 O\n0.739392 0.493556 0.753223 O\n0.254164 0.493556 0.753223 O\n",
"nsites": 14,
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"elements": [
"Li",
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"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 4.378986389111072,
"density_atomic": 0.11686456583929822,
"volume": 119.79679126392817,
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"formula_full": "Li2 Co2 Si2 O8",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4293690714285714,
"spacegroup": 74
},
{
"id": "jvasp-50487",
"created_at": "2022-09-04T14:36:47.943661Z",
"updated_at": "2022-09-04T14:36:47.943682Z",
"structure_string": "Li2 Te2 H2 O8\n1.0\n0.000000 4.577285 -0.504510\n6.065982 0.000000 0.000000\n0.000000 -0.378444 -4.967174\nLi Te H O\n2 2 2 8\ndirect\n0.539994 0.250001 0.472612 Li\n0.539994 0.749999 0.472612 Li\n0.001240 0.500000 0.991797 Te\n0.001238 0.000000 0.991798 Te\n0.069127 0.000000 0.515257 H\n0.069134 0.500000 0.515266 H\n0.232828 0.000000 0.649404 O\n0.232840 0.500000 0.649409 O\n0.246351 0.250001 0.118762 O\n0.246351 0.749998 0.118762 O\n0.777508 0.750002 0.835124 O\n0.777508 0.249997 0.835124 O\n0.787147 0.000000 0.317934 O\n0.787153 0.500000 0.317935 O\n",
"nsites": 14,
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"elements": [
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"H",
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],
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"density": 4.76511137403373,
"density_atomic": 0.10066483743089429,
"volume": 139.07537485083512,
"volume_molar": 5.982367740010665,
"formula_full": "Li2 Te2 H2 O8",
"formula_reduced": "LiTeHO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.07056310952381,
"spacegroup": 6
},
{
"id": "jvasp-48301",
"created_at": "2022-09-04T14:36:55.158638Z",
"updated_at": "2022-09-04T14:36:55.158660Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n-2.833116 4.628459 0.000000\n2.833116 0.000000 5.567487\n2.833116 4.628459 0.000000\nLi Fe P O\n2 2 2 8\ndirect\n0.436844 0.250000 0.436844 Li\n0.186844 0.750000 0.186844 Li\n0.808166 0.250000 0.808166 Fe\n0.558166 0.750000 0.558166 Fe\n0.129527 0.250000 0.129527 P\n0.879527 0.750000 0.879528 P\n0.798754 0.090685 0.245573 O\n0.322270 0.103926 0.133866 O\n0.737793 0.603926 0.218344 O\n0.836259 0.590686 0.708070 O\n0.133866 0.396074 0.322270 O\n0.245573 0.409315 0.798755 O\n0.708069 0.909315 0.836259 O\n0.218343 0.896074 0.737794 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.09588221331717783,
"volume": 146.0124825622045,
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"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
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"spacegroup": 43
},
{
"id": "jvasp-104980",
"created_at": "2022-09-04T14:36:58.976934Z",
"updated_at": "2022-09-04T14:36:58.976946Z",
"structure_string": "Hf1 Cr1 Cu1 S4\n1.0\n6.106691 0.025076 2.876719\n5.083413 3.383965 2.876719\n-0.000762 -0.000232 5.926536\nHf Cr Cu S\n1 1 1 4\ndirect\n0.245570 0.245572 0.745369 Hf\n0.756453 0.756458 0.262227 Cr\n0.498422 0.498425 0.480596 Cu\n0.375569 0.375571 0.277831 S\n0.619612 0.619616 0.701714 S\n0.871380 0.871385 0.812987 S\n0.132983 0.132984 0.219279 S\n",
"nsites": 7,
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],
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"density": 5.760867264557247,
"density_atomic": 0.05750741608753819,
"volume": 121.72343110225212,
"volume_molar": 10.471937655541776,
"formula_full": "Hf1 Cr1 Cu1 S4",
"formula_reduced": "HfCrCuS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.710754407142858,
"spacegroup": 8
},
{
"id": "jvasp-11129",
"created_at": "2022-09-04T14:36:49.042566Z",
"updated_at": "2022-09-04T14:36:49.042599Z",
"structure_string": "K2 Pr2 Si2 Se8\n1.0\n0.000000 6.818563 0.001438\n6.997282 0.000000 0.000000\n0.000000 -2.753278 -8.476168\nK Pr Si Se\n2 2 2 8\ndirect\n0.766531 0.294274 0.065510 K\n0.233469 0.794274 0.934490 K\n0.729412 0.302787 0.552285 Pr\n0.270588 0.802787 0.447716 Pr\n0.714370 0.773456 0.312932 Si\n0.285630 0.273456 0.687068 Si\n0.527396 0.033359 0.737083 Se\n0.089219 0.271487 0.850337 Se\n0.910780 0.771487 0.149663 Se\n0.487548 0.542654 0.723367 Se\n0.512451 0.042654 0.276633 Se\n0.091533 0.229972 0.428020 Se\n0.908466 0.729972 0.571981 Se\n0.472603 0.533359 0.262918 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.302902676732136,
"density_atomic": 0.03462071216257699,
"volume": 404.38220722487614,
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"formula_full": "K2 Pr2 Si2 Se8",
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},
{
"id": "jvasp-47897",
"created_at": "2022-09-04T14:36:50.849869Z",
"updated_at": "2022-09-04T14:36:50.849899Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n2.620807 4.070036 0.000000\n-2.620807 4.070036 0.000000\n0.000000 0.000000 5.943863\nLi Co Si O\n2 2 2 8\ndirect\n0.332030 0.332030 0.750000 Li\n0.667971 0.667971 0.250000 Li\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.342170 0.342170 0.250000 Si\n0.657831 0.657831 0.750000 Si\n0.272721 0.771001 0.750000 O\n0.229000 0.727280 0.250000 O\n0.232300 0.232300 0.025157 O\n0.232300 0.232300 0.474842 O\n0.767701 0.767701 0.525157 O\n0.767701 0.767701 0.974842 O\n0.727280 0.229000 0.250000 O\n0.771001 0.272721 0.750000 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.11040683455218187,
"volume": 126.80374414124829,
"volume_molar": 5.454499972240161,
"formula_full": "Li2 Co2 Si2 O8",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.436046214285714,
"spacegroup": 63
},
{
"id": "jvasp-47823",
"created_at": "2022-09-04T14:36:44.285380Z",
"updated_at": "2022-09-04T14:36:44.285390Z",
"structure_string": "Li3 Fe3 Si3 O12\n1.0\n2.690915 -4.660802 -0.000000\n2.690915 4.660802 0.000000\n-0.000000 -0.000000 12.099466\nLi Fe Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.333333 Li\n0.000000 0.000000 0.666667 Li\n0.000001 0.500000 0.833333 Fe\n0.500001 0.500001 0.166667 Fe\n0.500000 0.000001 0.500000 Fe\n0.000001 0.500000 0.333333 Si\n0.500001 0.500001 0.666667 Si\n0.500000 0.000001 0.000000 Si\n0.815008 0.605752 0.258763 O\n0.790746 0.605752 0.741237 O\n0.394249 0.184993 0.074570 O\n0.394249 0.209256 0.592096 O\n0.605752 0.790746 0.592096 O\n0.209256 0.815008 0.925431 O\n0.209256 0.394249 0.741237 O\n0.184993 0.394249 0.258763 O\n0.790746 0.184994 0.925431 O\n0.184994 0.790746 0.407904 O\n0.605752 0.815008 0.074570 O\n0.815008 0.209256 0.407904 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Fe-Li-O-Si",
"density": 2.542016085033479,
"density_atomic": 0.06919304805466162,
"volume": 303.49869806877524,
"volume_molar": 8.703389905937641,
"formula_full": "Li3 Fe3 Si3 O12",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 181
},
{
"id": "jvasp-99558",
"created_at": "2022-09-04T14:36:38.222650Z",
"updated_at": "2022-09-04T14:36:38.222673Z",
"structure_string": "Ca1 Nd1 Cr1 O4\n1.0\n3.677351 0.025698 -5.491796\n-0.318344 3.663636 -5.491796\n-0.023397 -0.025698 6.609250\nCa Nd Cr O\n1 1 1 4\ndirect\n0.641828 0.641829 0.000000 Ca\n0.359681 0.359681 0.000000 Nd\n0.006911 0.006911 0.000000 Cr\n0.995719 0.495720 0.499999 O\n0.495720 0.995720 0.500000 O\n0.830597 0.830598 0.000001 O\n0.169544 0.169544 0.000000 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.662621814983701,
"density_atomic": 0.07948613052479522,
"volume": 88.0656782986359,
"volume_molar": 7.576341583418039,
"formula_full": "Ca1 Nd1 Cr1 O4",
"formula_reduced": "CaNdCrO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.120890474285715,
"spacegroup": 107
}
]
}