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{
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{
"id": "jvasp-12525",
"created_at": "2022-09-04T14:36:47.808237Z",
"updated_at": "2022-09-04T14:36:47.808254Z",
"structure_string": "Hg6 S4 Cl4\n1.0\n7.392435 0.000000 -2.613621\n-3.696218 6.402037 -2.613621\n0.000000 0.000000 7.840862\nHg S Cl\n6 4 4\ndirect\n0.750000 0.945212 0.195212 Hg\n0.304789 0.250000 0.554788 Hg\n0.554789 0.304789 0.250000 Hg\n0.195212 0.750000 0.945212 Hg\n0.945212 0.195212 0.750000 Hg\n0.250000 0.554789 0.304789 Hg\n-0.000000 0.964441 0.500000 S\n0.500000 -0.000000 0.964440 S\n0.964441 0.500000 0.000000 S\n0.535560 0.535560 0.535560 S\n-0.000000 0.478691 0.500000 Cl\n0.500000 -0.000000 0.478691 Cl\n0.021309 0.021309 0.021309 Cl\n0.478691 0.500000 0.000000 Cl\n",
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"formula_full": "Hg6 S4 Cl4",
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"formula_anonymous": "A2B2C3",
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{
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"created_at": "2022-09-04T14:37:07.270473Z",
"updated_at": "2022-09-04T14:37:07.270482Z",
"structure_string": "Li4 Nd4 Si6\n1.0\n4.296326 -0.000000 -1.021516\n0.000000 6.823906 0.000000\n-0.002697 0.000000 9.534235\nLi Nd Si\n4 4 6\ndirect\n0.188553 0.061380 0.377106 Li\n0.188553 0.438620 0.377106 Li\n0.811448 0.938620 0.622894 Li\n0.811448 0.561381 0.622894 Li\n0.341650 0.250000 0.683303 Nd\n0.658350 0.750000 0.316697 Nd\n0.552071 0.250000 0.104140 Nd\n0.447930 0.750000 0.895860 Nd\n0.719945 0.250000 0.439888 Si\n0.280055 0.750000 0.560112 Si\n0.058499 0.926458 0.117000 Si\n0.941501 0.073542 0.883000 Si\n0.941501 0.426458 0.883000 Si\n0.058499 0.573543 0.117000 Si\n",
"nsites": 14,
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"elements": [
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"Nd",
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],
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"density": 4.593876471728838,
"density_atomic": 0.050088858070739685,
"volume": 279.5032775598123,
"volume_molar": 12.022914859618137,
"formula_full": "Li4 Nd4 Si6",
"formula_reduced": "Li2Nd2Si3",
"formula_anonymous": "A2B2C3",
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{
"id": "jvasp-7915",
"created_at": "2022-09-04T14:37:05.857634Z",
"updated_at": "2022-09-04T14:37:05.857655Z",
"structure_string": "In2 Co3 S2\n1.0\n4.651959 -0.011416 2.899941\n1.603827 4.366760 2.899941\n-0.016397 -0.011416 5.481799\nIn Co S\n2 3 2\ndirect\n0.500000 0.499999 0.500000 In\n0.000000 0.000000 0.000000 In\n-0.000000 -0.000000 0.500000 Co\n0.500000 -0.000000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.722108 0.722106 0.722108 S\n0.277893 0.277892 0.277893 S\n",
"nsites": 7,
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"elements": [
"In",
"Co",
"S"
],
"chemical_system": "Co-In-S",
"density": 6.991284428880429,
"density_atomic": 0.06263048169348108,
"volume": 111.76666394262456,
"volume_molar": 9.615351179115738,
"formula_full": "In2 Co3 S2",
"formula_reduced": "In2Co3S2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.011690377142857,
"spacegroup": 166
},
{
"id": "jvasp-48620",
"created_at": "2022-09-04T14:37:08.734549Z",
"updated_at": "2022-09-04T14:37:08.734568Z",
"structure_string": "V4 O4 F6\n1.0\n3.784901 0.000000 0.000000\n1.892450 4.772265 0.000000\n-0.000000 -0.000000 9.642303\nV O F\n4 4 6\ndirect\n0.152882 0.694236 0.056892 V\n0.152882 0.694236 0.443108 V\n0.847118 0.305763 0.943108 V\n0.847118 0.305763 0.556892 V\n0.329277 0.341446 0.545852 O\n0.329277 0.341446 0.954147 O\n0.670723 0.658553 0.045853 O\n0.670723 0.658553 0.454147 O\n0.043672 0.912655 0.882848 F\n0.043672 0.912655 0.617151 F\n0.216350 0.567298 0.250000 F\n0.783650 0.432701 0.750000 F\n0.956328 0.087344 0.117151 F\n0.956328 0.087344 0.382848 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.639760980620447,
"density_atomic": 0.08038373562165617,
"volume": 174.1645855561391,
"volume_molar": 7.491740354472375,
"formula_full": "V4 O4 F6",
"formula_reduced": "V2O2F3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.7436608925,
"spacegroup": 63
},
{
"id": "jvasp-7668",
"created_at": "2022-09-04T14:37:06.371185Z",
"updated_at": "2022-09-04T14:37:06.371196Z",
"structure_string": "Sr3 Al2 Ge2\n1.0\n4.150311 -0.000000 -0.883882\n-0.247337 4.693394 -1.161384\n-0.005292 0.017061 10.161096\nSr Al Ge\n3 2 2\ndirect\n0.815120 0.815150 0.630240 Sr\n0.500000 -0.000000 0.000000 Sr\n0.184880 0.184849 0.369761 Sr\n0.933402 0.433432 0.866805 Al\n0.066598 0.566567 0.133195 Al\n0.358070 0.358159 0.716141 Ge\n0.641929 0.641840 0.283860 Ge\n",
"nsites": 7,
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"elements": [
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"Ge"
],
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"density": 3.875603284813888,
"density_atomic": 0.03535488242663719,
"volume": 197.99245590832564,
"volume_molar": 17.03340626997187,
"formula_full": "Sr3 Al2 Ge2",
"formula_reduced": "Sr3(AlGe)2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 71
},
{
"id": "jvasp-8501",
"created_at": "2022-09-04T14:37:07.109074Z",
"updated_at": "2022-09-04T14:37:07.109106Z",
"structure_string": "Pd3 Pb2 S2\n1.0\n5.167730 -0.028147 2.678108\n1.616176 4.908584 2.678108\n-0.039125 -0.028147 5.820323\nPd Pb S\n3 2 2\ndirect\n0.000001 -0.000000 0.500000 Pd\n0.500000 -0.000000 0.000000 Pd\n0.000001 0.500000 0.000000 Pd\n0.500001 0.499999 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.719643 0.719640 0.719642 S\n0.280359 0.280358 0.280358 S\n",
"nsites": 7,
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"elements": [
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"Pb",
"S"
],
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"density": 8.909585833317383,
"density_atomic": 0.047077985452383196,
"volume": 148.68945501247322,
"volume_molar": 12.79184039446859,
"formula_full": "Pd3 Pb2 S2",
"formula_reduced": "Pd3(PbS)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.4499798200000005,
"spacegroup": 166
},
{
"id": "jvasp-10139",
"created_at": "2022-09-04T14:37:08.862386Z",
"updated_at": "2022-09-04T14:37:08.862407Z",
"structure_string": "K4 Cd4 O6\n1.0\n0.000000 6.477876 0.014232\n6.604627 0.000000 0.000000\n0.000000 -3.225012 -6.059620\nK Cd O\n4 4 6\ndirect\n0.847217 0.344140 0.094514 K\n0.847217 0.155861 0.594513 K\n0.152784 0.655861 0.905487 K\n0.152784 0.844140 0.405487 K\n0.341268 0.128913 0.081365 Cd\n0.341268 0.371087 0.581365 Cd\n0.658734 0.871087 0.918636 Cd\n0.658733 0.628914 0.418636 Cd\n0.000000 0.500000 0.500000 O\n0.641451 0.590968 0.740170 O\n0.358550 0.090968 0.759830 O\n0.358550 0.409032 0.259830 O\n0.000000 0.000000 0.000000 O\n0.641451 0.909033 0.240170 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Cd",
"O"
],
"chemical_system": "Cd-K-O",
"density": 4.501826872636947,
"density_atomic": 0.054064205985233184,
"volume": 258.95136615571283,
"volume_molar": 11.138868407028593,
"formula_full": "K4 Cd4 O6",
"formula_reduced": "K2Cd2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.1010818928571426,
"spacegroup": 14
},
{
"id": "jvasp-5371",
"created_at": "2022-09-04T14:38:14.710380Z",
"updated_at": "2022-09-04T14:38:14.710405Z",
"structure_string": "S6 N4 Cl4\n1.0\n0.000000 5.434283 0.170331\n8.647902 0.000000 0.000000\n0.000000 -1.482107 -6.345107\nS N Cl\n6 4 4\ndirect\n0.675394 0.172166 0.875317 S\n0.117530 0.776843 0.712411 S\n0.152591 0.522998 0.736028 S\n0.324605 0.672166 0.124684 S\n0.847409 0.022998 0.263972 S\n0.882469 0.276844 0.287590 S\n0.247419 0.514122 0.983103 N\n0.254563 0.804189 0.958352 N\n0.745436 0.304190 0.041649 N\n0.752580 0.014122 0.016898 N\n0.499158 0.989468 0.405467 Cl\n0.500841 0.489469 0.594534 Cl\n0.892580 0.647412 0.284300 Cl\n0.107419 0.147412 0.715701 Cl\n",
"nsites": 14,
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"elements": [
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S",
"density": 2.1891109838275007,
"density_atomic": 0.04729632534502308,
"volume": 296.00608288003497,
"volume_molar": 12.732787835141405,
"formula_full": "S6 N4 Cl4",
"formula_reduced": "S3(NCl)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.665066376428572,
"spacegroup": 4
},
{
"id": "jvasp-46396",
"created_at": "2022-09-04T14:38:09.530023Z",
"updated_at": "2022-09-04T14:38:09.530039Z",
"structure_string": "Na4 Mn4 O6\n1.0\n0.000000 5.691439 0.056448\n6.299065 0.000000 0.000000\n0.000000 -2.691217 -5.527442\nNa Mn O\n4 4 6\ndirect\n0.064780 0.362670 0.758451 Na\n0.564780 0.137330 0.758451 Na\n0.435219 0.862670 0.241549 Na\n0.935219 0.637331 0.241548 Na\n0.480320 0.621182 0.697986 Mn\n0.019679 0.121182 0.302013 Mn\n0.980320 0.878819 0.697986 Mn\n0.519679 0.378818 0.302013 Mn\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n0.241668 0.879108 0.552817 O\n0.258331 0.379108 0.447182 O\n0.741668 0.620893 0.552817 O\n0.758331 0.120893 0.447182 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mn-Na-O",
"density": 3.433032018192178,
"density_atomic": 0.07099175688888183,
"volume": 197.20599423836163,
"volume_molar": 8.482873257279735,
"formula_full": "Na4 Mn4 O6",
"formula_reduced": "Na2Mn2O3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-17206",
"created_at": "2022-09-04T14:38:15.133287Z",
"updated_at": "2022-09-04T14:38:15.133300Z",
"structure_string": "Sm2 Mo2 C3\n1.0\n3.310803 -0.000000 -1.003513\n-0.475750 5.579537 -1.569601\n-0.007468 0.013873 5.938640\nSm Mo C\n2 2 3\ndirect\n0.389305 0.175184 0.778613 Sm\n0.610693 0.824816 0.221387 Sm\n0.152385 0.381578 0.304771 Mo\n0.847613 0.618422 0.695230 Mo\n-0.000000 0.500000 0.000000 C\n0.275246 0.733766 0.550492 C\n0.724753 0.266234 0.449508 C\n",
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"volume": 109.73990110835825,
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"formula_full": "Sm2 Mo2 C3",
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"spacegroup": 12
},
{
"id": "jvasp-44231",
"created_at": "2022-09-04T14:38:08.931809Z",
"updated_at": "2022-09-04T14:38:08.931837Z",
"structure_string": "Na4 Ni4 O6\n1.0\n0.000000 5.741578 -0.057673\n5.393984 0.000000 0.000000\n0.000000 -2.939537 -5.376154\nNa Ni O\n4 4 6\ndirect\n0.151844 0.344855 0.892431 Na\n0.151845 0.155145 0.392431 Na\n0.848154 0.844854 0.607568 Na\n0.848155 0.655145 0.107568 Na\n0.341055 0.640966 0.589065 Ni\n0.658944 0.140967 0.910933 Ni\n0.341055 0.859033 0.089066 Ni\n0.658944 0.359033 0.410933 Ni\n-0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.340732 0.930554 0.766310 O\n0.340733 0.569445 0.266310 O\n0.659266 0.430555 0.733688 O\n0.659267 0.069445 0.233689 O\n",
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"density_atomic": 0.08362510850951403,
"volume": 167.41383359050852,
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"formula_full": "Na4 Ni4 O6",
"formula_reduced": "Na2Ni2O3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-46786",
"created_at": "2022-09-04T14:38:10.255246Z",
"updated_at": "2022-09-04T14:38:10.255265Z",
"structure_string": "Mn6 O4 F4\n1.0\n0.000000 5.746452 -0.023242\n5.928382 0.000000 0.000000\n0.000000 -2.838885 -5.376525\nMn O F\n6 4 4\ndirect\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.716443 0.933598 0.345624 Mn\n0.783555 0.433598 0.654374 Mn\n0.216443 0.566401 0.345625 Mn\n0.283555 0.066401 0.654374 Mn\n0.578730 0.619359 0.338409 O\n0.921267 0.119359 0.661590 O\n0.078731 0.880641 0.338409 O\n0.421268 0.380641 0.661590 O\n0.905822 0.346468 0.115145 F\n0.405823 0.153532 0.115145 F\n0.594175 0.846468 0.884854 F\n0.094176 0.653531 0.884854 F\n",
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"elements": [
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],
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"density": 4.248455564633864,
"density_atomic": 0.07627178538415771,
"volume": 183.55411413914425,
"volume_molar": 7.895633660164521,
"formula_full": "Mn6 O4 F4",
"formula_reduced": "Mn3(OF)2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 14
}
]
}