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{
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"results": [
{
"id": "jvasp-11387",
"created_at": "2022-09-04T14:37:04.480508Z",
"updated_at": "2022-09-04T14:37:04.480525Z",
"structure_string": "Li4 Ge2 O6\n1.0\n4.906824 -0.000000 0.000000\n-0.000000 4.753745 -2.704512\n0.000000 0.000327 5.530681\nLi Ge O\n4 2 6\ndirect\n0.012566 0.834353 0.350731 Li\n0.512566 0.165646 0.649269 Li\n0.512566 0.516377 0.350731 Li\n0.012566 0.483623 0.649269 Li\n0.502782 0.819027 -0.000000 Ge\n0.002782 0.180972 -0.000000 Ge\n0.876350 0.861767 -0.000000 O\n0.406917 0.524242 0.690065 O\n0.406917 0.834176 0.309935 O\n0.376350 0.138232 -0.000000 O\n0.906917 0.165823 0.690065 O\n0.906917 0.475758 0.309935 O\n",
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],
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"volume": 129.01184334659996,
"volume_molar": 6.474395669502455,
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"spacegroup": 36
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{
"id": "jvasp-10472",
"created_at": "2022-09-04T14:37:06.265243Z",
"updated_at": "2022-09-04T14:37:06.265270Z",
"structure_string": "Na2 Si4 N6\n1.0\n4.912568 -0.000000 0.000000\n-0.000000 4.783947 -2.730841\n0.000000 -0.004063 5.508504\nNa Si N\n2 4 6\ndirect\n0.485371 0.663156 0.663155 Na\n0.985371 0.336846 0.336845 Na\n0.011949 0.016159 0.675210 Si\n0.511949 0.983843 0.324790 Si\n0.511949 0.324791 0.983841 Si\n0.011949 0.675211 0.016159 Si\n0.967682 0.771040 0.771039 N\n0.467682 0.228961 0.228961 N\n0.360025 0.655888 0.092549 N\n0.360025 0.092549 0.655887 N\n0.860025 0.907452 0.344113 N\n0.860025 0.344113 0.907451 N\n",
"nsites": 12,
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],
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"density": 3.1100505414187976,
"density_atomic": 0.09273326185341228,
"volume": 129.40340671903627,
"volume_molar": 6.494046084046386,
"formula_full": "Na2 Si4 N6",
"formula_reduced": "NaSi2N3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 3.695204325,
"spacegroup": 36
},
{
"id": "jvasp-50131",
"created_at": "2022-09-04T14:37:06.309069Z",
"updated_at": "2022-09-04T14:37:06.309089Z",
"structure_string": "Ba2 Na4 O4\n1.0\n3.790122 0.000000 0.000000\n-1.895061 7.238825 0.000000\n0.000000 0.000000 6.241157\nBa Na O\n2 4 4\ndirect\n0.197323 0.394646 0.030581 Ba\n0.802676 0.605353 0.530581 Ba\n0.038433 0.076866 0.681447 Na\n0.417867 0.835733 0.868857 Na\n0.961566 0.923134 0.181447 Na\n0.582133 0.164266 0.368857 Na\n0.170137 0.340275 0.447944 O\n0.433932 0.867863 0.486062 O\n0.566068 0.132136 0.986063 O\n0.829863 0.659724 0.947944 O\n",
"nsites": 10,
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"elements": [
"Ba",
"Na",
"O"
],
"chemical_system": "Ba-Na-O",
"density": 4.175875255153761,
"density_atomic": 0.05840010461333583,
"volume": 171.23256997927487,
"volume_molar": 10.311866391117437,
"formula_full": "Ba2 Na4 O4",
"formula_reduced": "BaNa2O2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.3152707500000001,
"spacegroup": 36
},
{
"id": "jvasp-19298",
"created_at": "2022-09-04T14:37:06.295788Z",
"updated_at": "2022-09-04T14:37:06.295819Z",
"structure_string": "Mg6 Fe4 O14\n1.0\n5.199075 0.000000 0.000000\n0.000000 4.790134 -1.292062\n-0.000000 -0.125100 9.061606\nMg Fe O\n6 4 14\ndirect\n0.677036 0.771551 0.000000 Mg\n0.177035 0.228448 0.000000 Mg\n0.828377 0.562025 0.614858 Mg\n0.328376 0.437975 0.385142 Mg\n0.828377 0.947165 0.385142 Mg\n0.328376 0.052834 0.614858 Mg\n0.750468 0.353604 0.204543 Fe\n0.250468 0.646395 0.795458 Fe\n0.250468 0.850937 0.204543 Fe\n0.750468 0.149063 0.795458 Fe\n0.296139 0.621804 0.000000 O\n0.796139 0.378196 0.000000 O\n0.439669 0.140028 0.152259 O\n0.939669 0.859971 0.847741 O\n0.049312 0.572944 0.263693 O\n0.549313 0.427055 0.736307 O\n0.205590 0.068844 0.407033 O\n0.049312 0.309251 0.736307 O\n0.705591 0.338189 0.407033 O\n0.205590 0.661810 0.592968 O\n0.939669 0.012231 0.152259 O\n0.705591 0.931155 0.592968 O\n0.549313 0.690748 0.263693 O\n0.439669 0.987769 0.847741 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.38119659035831,
"density_atomic": 0.1067462363155633,
"volume": 224.83228288303468,
"volume_molar": 5.6415485621407235,
"formula_full": "Mg6 Fe4 O14",
"formula_reduced": "Mg3Fe2O7",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 1.973248554166667,
"spacegroup": 36
},
{
"id": "jvasp-10154",
"created_at": "2022-09-04T14:37:07.777721Z",
"updated_at": "2022-09-04T14:37:07.777740Z",
"structure_string": "K4 Se6\n1.0\n6.464735 -0.025388 -0.000000\n-1.921681 6.172568 0.000000\n0.000000 0.000000 7.566236\nK Se\n4 6\ndirect\n0.098762 0.901238 0.871558 K\n0.901239 0.098762 0.371557 K\n0.584993 0.415008 0.151260 K\n0.415008 0.584992 0.651261 K\n0.788933 0.211068 0.812090 Se\n0.211068 0.788932 0.312090 Se\n0.090068 0.405561 0.001446 Se\n0.909933 0.594439 0.501446 Se\n0.594440 0.909932 0.001446 Se\n0.405561 0.090068 0.501446 Se\n",
"nsites": 10,
"nelements": 2,
"elements": [
"K",
"Se"
],
"chemical_system": "K-Se",
"density": 3.4700046278031995,
"density_atomic": 0.03316154914980006,
"volume": 301.55406657352415,
"volume_molar": 18.160010356561735,
"formula_full": "K4 Se6",
"formula_reduced": "K2Se3",
"formula_anonymous": "A2B3",
"energy_above_hull": 0.6438913466666665,
"spacegroup": 36
},
{
"id": "jvasp-10153",
"created_at": "2022-09-04T14:37:07.000842Z",
"updated_at": "2022-09-04T14:37:07.000862Z",
"structure_string": "K4 S6\n1.0\n6.171129 -0.024165 0.000000\n-1.848115 5.887945 0.000000\n-0.000000 -0.000000 7.344350\nK S\n4 6\ndirect\n0.423030 0.576970 0.659727 K\n0.576971 0.423030 0.159727 K\n0.894673 0.105328 0.386484 K\n0.105328 0.894672 0.886484 K\n0.389011 0.072906 0.502293 S\n0.610990 0.927094 0.002293 S\n0.927095 0.610990 0.502293 S\n0.072906 0.389010 0.002293 S\n0.795647 0.204354 0.839904 S\n0.204354 0.795646 0.339904 S\n",
"nsites": 10,
"nelements": 2,
"elements": [
"K",
"S"
],
"chemical_system": "K-S",
"density": 2.1729865616333157,
"density_atomic": 0.037519097675193354,
"volume": 266.5309301031442,
"volume_molar": 16.050867779748557,
"formula_full": "K4 S6",
"formula_reduced": "K2S3",
"formula_anonymous": "A2B3",
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"spacegroup": 36
},
{
"id": "jvasp-51343",
"created_at": "2022-09-04T14:37:07.176914Z",
"updated_at": "2022-09-04T14:37:07.176940Z",
"structure_string": "H2 Br2\n1.0\n2.606428 0.000000 3.099723\n0.000000 5.421191 0.000000\n-2.606428 0.000000 3.099723\nH Br\n2 2\ndirect\n0.939981 0.684687 0.060018 H\n0.060018 0.184687 0.939981 H\n0.741615 0.494313 0.258384 Br\n0.258384 0.994313 0.741615 Br\n",
"nsites": 4,
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"elements": [
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"Br"
],
"chemical_system": "Br-H",
"density": 3.0675975679648047,
"density_atomic": 0.04566323426604719,
"volume": 87.59782490865288,
"volume_molar": 13.188160796743546,
"formula_full": "H2 Br2",
"formula_reduced": "HBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.7354020525000001,
"spacegroup": 36
},
{
"id": "jvasp-29788",
"created_at": "2022-09-04T14:37:07.255327Z",
"updated_at": "2022-09-04T14:37:07.255354Z",
"structure_string": "Sc2 H2 O4\n1.0\n1.630331 6.463587 0.000000\n-1.630331 6.463587 0.000000\n0.000000 0.000000 4.048765\nSc H O\n2 2 4\ndirect\n0.675580 0.675580 0.249101 Sc\n0.324420 0.324420 0.749101 Sc\n0.015210 0.015210 0.435361 H\n0.984791 0.984791 0.935360 H\n0.285439 0.285439 0.250078 O\n0.714562 0.714562 0.750077 O\n0.068882 0.068882 0.254858 O\n0.931118 0.931118 0.754858 O\n",
"nsites": 8,
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"elements": [
"Sc",
"H",
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],
"chemical_system": "H-O-Sc",
"density": 3.0343365325416753,
"density_atomic": 0.09375361791690266,
"volume": 85.33004035205019,
"volume_molar": 6.423368925706578,
"formula_full": "Sc2 H2 O4",
"formula_reduced": "ScHO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.8045630625,
"spacegroup": 36
},
{
"id": "jvasp-50017",
"created_at": "2022-09-04T14:37:08.177967Z",
"updated_at": "2022-09-04T14:37:08.177987Z",
"structure_string": "Ti6 N4 O6\n1.0\n-0.000000 3.766254 0.000000\n-4.959501 1.883127 0.000000\n0.000000 -0.000000 10.026242\nTi N O\n6 4 6\ndirect\n0.133466 0.733068 0.941409 Ti\n0.134918 0.730165 0.550857 Ti\n0.195371 0.609260 0.245988 Ti\n0.804629 0.390740 0.745988 Ti\n0.865082 0.269835 0.050857 Ti\n0.866534 0.266931 0.441409 Ti\n0.046724 0.906554 0.382246 N\n0.696652 0.606693 0.576407 N\n0.303348 0.393307 0.076407 N\n0.953276 0.093445 0.882246 N\n0.045163 0.909676 0.119684 O\n0.685320 0.629360 0.922727 O\n0.754443 0.491114 0.260681 O\n0.245557 0.508886 0.760681 O\n0.314680 0.370640 0.422727 O\n0.954836 0.090324 0.619684 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "N-O-Ti",
"density": 3.894489845618489,
"density_atomic": 0.08543468287998093,
"volume": 187.27757230019662,
"volume_molar": 7.048824384892882,
"formula_full": "Ti6 N4 O6",
"formula_reduced": "Ti3N2O3",
"formula_anonymous": "A2B3C3",
"energy_above_hull": 3.9159865,
"spacegroup": 36
},
{
"id": "jvasp-19300",
"created_at": "2022-09-04T14:37:08.463683Z",
"updated_at": "2022-09-04T14:37:08.463713Z",
"structure_string": "Zn6 Co4 O14\n1.0\n5.076278 -0.000000 -0.000000\n-0.000000 4.848088 -1.307694\n-0.000000 -0.090590 9.304793\nZn Co O\n6 4 14\ndirect\n0.705053 0.749749 0.000000 Zn\n0.205053 0.250252 0.000000 Zn\n0.809668 0.558134 0.605160 Zn\n0.309668 0.441867 0.394840 Zn\n0.809668 0.952972 0.394840 Zn\n0.309668 0.047028 0.605160 Zn\n0.751921 0.348289 0.201659 Co\n0.251921 0.651711 0.798341 Co\n0.251921 0.853370 0.201659 Co\n0.751921 0.146631 0.798341 Co\n0.318652 0.630315 0.000000 O\n0.818652 0.369685 0.000000 O\n0.437866 0.143330 0.150727 O\n0.937866 0.856670 0.849273 O\n0.054530 0.570366 0.263271 O\n0.554530 0.429634 0.736729 O\n0.194165 0.064557 0.402278 O\n0.054530 0.307095 0.736729 O\n0.694165 0.337722 0.402278 O\n0.194165 0.662278 0.597722 O\n0.937866 0.007397 0.150727 O\n0.694165 0.935444 0.597722 O\n0.554530 0.692905 0.263271 O\n0.437866 0.992603 0.849273 O\n",
"nsites": 24,
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"elements": [
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"Co",
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],
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"density_atomic": 0.10508255621876078,
"volume": 228.39185554295824,
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"formula_full": "Zn6 Co4 O14",
"formula_reduced": "Zn3Co2O7",
"formula_anonymous": "A2B3C7",
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"spacegroup": 36
},
{
"id": "jvasp-24554",
"created_at": "2022-09-04T14:37:08.904928Z",
"updated_at": "2022-09-04T14:37:08.904960Z",
"structure_string": "K10 Th2 F18\n1.0\n7.519690 0.033345 0.000000\n-3.399643 6.707404 0.000000\n0.000000 -0.000000 10.530216\nK Th F\n10 2 18\ndirect\n0.579036 0.420964 0.793778 K\n0.420964 0.579036 0.293778 K\n0.118605 0.399211 0.947773 K\n0.881395 0.600790 0.447773 K\n0.600790 0.881395 0.947773 K\n0.399211 0.118606 0.447773 K\n0.146621 0.348750 0.600922 K\n0.853379 0.651250 0.100921 K\n0.651250 0.853379 0.600922 K\n0.348751 0.146621 0.100921 K\n0.162973 0.837027 0.748669 Th\n0.837028 0.162973 0.248669 Th\n0.648969 0.351032 0.276127 F\n0.351032 0.648968 0.776127 F\n0.801380 0.198621 0.464512 F\n0.053532 0.499170 0.229886 F\n0.043305 0.956695 0.583134 F\n0.251469 0.748531 0.544522 F\n0.748532 0.251469 0.044521 F\n0.521408 0.478593 0.541757 F\n0.478593 0.521408 0.041757 F\n0.211687 0.153327 0.817922 F\n0.788314 0.846673 0.317922 F\n0.846673 0.788314 0.817922 F\n0.153327 0.211686 0.317922 F\n0.499170 0.053533 0.729886 F\n0.500830 0.946468 0.229886 F\n0.946468 0.500830 0.729886 F\n0.956696 0.043305 0.083134 F\n0.198620 0.801379 0.964512 F\n",
"nsites": 30,
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"elements": [
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"F"
],
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"density": 3.734114090446912,
"density_atomic": 0.05635786967936801,
"volume": 532.3125265499996,
"volume_molar": 10.68553654398445,
"formula_full": "K10 Th2 F18",
"formula_reduced": "K5ThF9",
"formula_anonymous": "AB5C9",
"energy_above_hull": 0.0,
"spacegroup": 36
},
{
"id": "jvasp-11200",
"created_at": "2022-09-04T14:37:09.275521Z",
"updated_at": "2022-09-04T14:37:09.275541Z",
"structure_string": "Na4 Pt2 Se4\n1.0\n3.737554 0.000000 0.000000\n-1.868777 5.365286 0.000000\n0.000000 0.000000 11.293748\nNa Pt Se\n4 2 4\ndirect\n0.438337 0.876674 0.868214 Na\n0.561662 0.123326 0.368214 Na\n0.827091 0.654186 0.598104 Na\n0.172907 0.345815 0.098104 Na\n0.138069 0.276138 0.751936 Pt\n0.861930 0.723863 0.251936 Pt\n0.552153 0.104307 0.628660 Se\n0.447846 0.895694 0.128660 Se\n0.723585 0.447173 0.875385 Se\n0.276414 0.552828 0.375385 Se\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.8508050095095046,
"density_atomic": 0.04415516924071919,
"volume": 226.47404985548465,
"volume_molar": 13.638586067169863,
"formula_full": "Na4 Pt2 Se4",
"formula_reduced": "Na2PtSe2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.6794632266666666,
"spacegroup": 36
}
]
}