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"results": [
{
"id": "jvasp-101720",
"created_at": "2022-09-04T14:36:42.763630Z",
"updated_at": "2022-09-04T14:36:42.763648Z",
"structure_string": "Ga1 Ag1 Sn1 Se4\n1.0\n5.377381 0.080614 -4.359982\n-1.172184 5.248687 -4.359982\n-0.063610 -0.080614 6.922545\nGa Ag Sn Se\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 Ga\n0.250001 0.750001 0.500001 Ag\n0.750000 0.250000 0.500000 Sn\n0.659528 0.650163 0.520769 Se\n0.129394 0.138760 0.479232 Se\n0.861241 0.340472 0.990635 Se\n0.349838 0.870606 0.009366 Se\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Ag-Ga-Se-Sn",
"density": 5.285873900968978,
"density_atomic": 0.03640106837698921,
"volume": 192.30204804716726,
"volume_molar": 16.543857168233203,
"formula_full": "Ga1 Ag1 Sn1 Se4",
"formula_reduced": "GaAgSnSe4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 0.8018863930952382,
"spacegroup": 82
},
{
"id": "jvasp-110587",
"created_at": "2022-09-04T14:38:38.147157Z",
"updated_at": "2022-09-04T14:38:38.147166Z",
"structure_string": "Ga2 Ag2 Se2 S2\n1.0\n5.330151 -0.011364 2.519372\n-1.207346 5.191624 2.519372\n-0.009021 -0.011335 6.773984\nGa Ag Se S\n2 2 2 2\ndirect\n0.249145 0.492921 0.501402 Ga\n0.492921 0.249146 0.001402 Ga\n0.735316 0.032876 0.498131 Ag\n0.032875 0.735315 -0.001868 Ag\n0.870663 0.605528 0.742395 Se\n0.605528 0.870663 0.242396 Se\n0.362605 0.160944 0.758070 S\n0.160944 0.362605 0.258071 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"S"
],
"chemical_system": "Ag-Ga-S-Se",
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"volume": 187.6626331377128,
"volume_molar": 14.126634901844335,
"formula_full": "Ga2 Ag2 Se2 S2",
"formula_reduced": "GaAgSeS",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.5226282379166667,
"spacegroup": 9
},
{
"id": "jvasp-109748",
"created_at": "2022-09-04T14:38:09.701092Z",
"updated_at": "2022-09-04T14:38:09.701120Z",
"structure_string": "Ga2 Ag2 Se3 S1\n1.0\n6.250855 -0.050212 2.939868\n3.357866 5.272613 2.939868\n0.029251 0.015898 5.896301\nGa Ag Se S\n2 2 3 1\ndirect\n0.753200 0.498214 0.625938 Ga\n0.501786 0.246801 0.374062 Ga\n0.233085 0.989248 0.194370 Ag\n0.010752 0.766915 0.805630 Ag\n0.860366 0.139635 -0.000000 Se\n0.596326 0.879677 0.741135 Se\n0.120324 0.403675 0.258865 Se\n0.434167 0.565834 0.500000 S\n",
"nsites": 8,
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"elements": [
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"Se",
"S"
],
"chemical_system": "Ag-Ga-S-Se",
"density": 5.3220836318955485,
"density_atomic": 0.041081787825809825,
"volume": 194.73349197753177,
"volume_molar": 14.658906242187838,
"formula_full": "Ga2 Ag2 Se3 S1",
"formula_reduced": "Ga2Ag2Se3S",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 0.61810740875,
"spacegroup": 5
},
{
"id": "jvasp-107760",
"created_at": "2022-09-04T14:35:43.542821Z",
"updated_at": "2022-09-04T14:35:43.542850Z",
"structure_string": "Ga2 Ag2 Se2 S2\n1.0\n5.379793 0.020761 -4.232836\n-1.230530 5.114258 -4.380601\n0.043268 -0.020761 6.845232\nGa Ag Se S\n2 2 2 2\ndirect\n0.126631 0.376631 0.750000 Ga\n0.373369 0.123369 0.250000 Ga\n0.644623 0.894624 0.750000 Ag\n0.855376 0.605377 0.249999 Ag\n0.250000 0.018786 0.768786 Se\n0.750000 0.481214 0.731213 Se\n0.456041 0.750000 0.206041 S\n0.043959 0.250000 0.293959 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ga",
"Ag",
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"S"
],
"chemical_system": "Ag-Ga-S-Se",
"density": 5.075613498270203,
"density_atomic": 0.042362222135143006,
"volume": 188.84750602738876,
"volume_molar": 14.215828293398545,
"formula_full": "Ga2 Ag2 Se2 S2",
"formula_reduced": "GaAgSeS",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.5196532379166666,
"spacegroup": 24
},
{
"id": "jvasp-4513",
"created_at": "2022-09-04T14:36:51.171433Z",
"updated_at": "2022-09-04T14:36:51.171451Z",
"structure_string": "Ga2 Ag2 P4 Se12\n1.0\n3.220430 -5.577948 0.000000\n3.220430 5.577948 0.000000\n0.000000 0.000000 13.404891\nGa Ag P Se\n2 2 4 12\ndirect\n0.000000 0.000000 0.750000 Ga\n0.000000 0.000000 0.250000 Ga\n0.666667 0.333333 0.250000 Ag\n0.333333 0.666667 0.750000 Ag\n0.333333 0.666667 0.334759 P\n0.333333 0.666667 0.165241 P\n0.666667 0.333333 0.665241 P\n0.666667 0.333333 0.834759 P\n0.680182 0.984493 0.379672 Se\n0.304312 0.319818 0.379672 Se\n0.015507 0.695689 0.379672 Se\n0.680182 0.695688 0.120328 Se\n0.304311 0.984493 0.120328 Se\n0.984493 0.304311 0.620328 Se\n0.319818 0.015507 0.620328 Se\n0.984493 0.680182 0.879672 Se\n0.695688 0.680182 0.620328 Se\n0.695689 0.015507 0.879672 Se\n0.015507 0.319818 0.120328 Se\n0.319818 0.304312 0.879672 Se\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ga",
"Ag",
"P",
"Se"
],
"chemical_system": "Ag-Ga-P-Se",
"density": 4.91891063719348,
"density_atomic": 0.04152870495430367,
"volume": 481.59459877227346,
"volume_molar": 14.50115231531177,
"formula_full": "Ga2 Ag2 P4 Se12",
"formula_reduced": "GaAg(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.6092950785,
"spacegroup": 163
},
{
"id": "jvasp-27498",
"created_at": "2022-09-04T14:38:13.626151Z",
"updated_at": "2022-09-04T14:38:13.626169Z",
"structure_string": "Ga2 Ag2 P4 Se12\n1.0\n3.220426 -5.577941 0.000000\n3.220426 5.577941 0.000000\n0.000000 -0.000000 13.404905\nGa Ag P Se\n2 2 4 12\ndirect\n-0.000000 -0.000000 0.750000 Ga\n-0.000000 -0.000000 0.250000 Ga\n0.666668 0.333334 0.250000 Ag\n0.333334 0.666668 0.750000 Ag\n0.333334 0.666668 0.334759 P\n0.333334 0.666668 0.165241 P\n0.666668 0.333334 0.665241 P\n0.666668 0.333334 0.834760 P\n0.680183 0.984494 0.379673 Se\n0.304312 0.319818 0.379673 Se\n0.015507 0.695689 0.379673 Se\n0.680183 0.695689 0.120328 Se\n0.304312 0.984494 0.120328 Se\n0.984494 0.304312 0.620328 Se\n0.319818 0.015507 0.620328 Se\n0.984494 0.680183 0.879673 Se\n0.695689 0.680183 0.620328 Se\n0.695689 0.015507 0.879673 Se\n0.015507 0.319818 0.120328 Se\n0.319818 0.304312 0.879673 Se\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ga",
"Ag",
"P",
"Se"
],
"chemical_system": "Ag-Ga-P-Se",
"density": 4.918917782502354,
"density_atomic": 0.0415287652797387,
"volume": 481.593899199255,
"volume_molar": 14.501131250675826,
"formula_full": "Ga2 Ag2 P4 Se12",
"formula_reduced": "GaAg(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.6092950785,
"spacegroup": 163
},
{
"id": "jvasp-86016",
"created_at": "2022-09-04T14:35:43.244365Z",
"updated_at": "2022-09-04T14:35:43.244390Z",
"structure_string": "Fe2 W2 Cl2 O8\n1.0\n5.350077 0.000000 -0.000000\n0.000000 6.730416 -0.000000\n0.000000 0.000000 6.730416\nFe W Cl O\n2 2 2 8\ndirect\n0.281944 0.250000 0.250000 Fe\n0.718056 0.750000 0.750000 Fe\n0.000000 0.250000 0.750000 W\n0.000000 0.750000 0.250000 W\n0.305135 0.750000 0.750000 Cl\n0.694865 0.250000 0.250000 Cl\n0.198499 0.250000 0.534623 O\n0.198499 0.965378 0.250000 O\n0.801501 0.034622 0.750000 O\n0.801501 0.465378 0.750000 O\n0.801501 0.750000 0.465378 O\n0.198499 0.534623 0.250000 O\n0.198499 0.250000 0.965378 O\n0.801501 0.750000 0.034622 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Fe",
"W",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-O-W",
"density": 4.647384713400483,
"density_atomic": 0.05776758159199219,
"volume": 242.3504604863136,
"volume_molar": 10.424775616424276,
"formula_full": "Fe2 W2 Cl2 O8",
"formula_reduced": "FeWClO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 3.190234795357142,
"spacegroup": 129
},
{
"id": "jvasp-86614",
"created_at": "2022-09-04T14:35:52.771932Z",
"updated_at": "2022-09-04T14:35:52.771958Z",
"structure_string": "Fe2 W2 Cl2 O8\n1.0\n5.349507 -0.000000 0.000000\n-0.000000 6.730412 -0.000000\n-0.000000 0.000000 6.730412\nFe W Cl O\n2 2 2 8\ndirect\n0.281971 0.250000 0.250000 Fe\n0.718030 0.750000 0.750000 Fe\n0.000000 0.250000 0.750000 W\n0.000000 0.750000 0.250000 W\n0.305078 0.750000 0.750000 Cl\n0.694922 0.250000 0.250000 Cl\n0.198506 0.250000 0.534618 O\n0.198506 0.965381 0.250000 O\n0.801494 0.034618 0.750000 O\n0.801494 0.465381 0.750000 O\n0.801494 0.750000 0.465381 O\n0.198506 0.534618 0.250000 O\n0.198506 0.250000 0.965381 O\n0.801494 0.750000 0.034618 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Fe",
"W",
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"O"
],
"chemical_system": "Cl-Fe-O-W",
"density": 4.647885425586632,
"density_atomic": 0.05777380550799037,
"volume": 242.32435230640536,
"volume_molar": 10.42365256546431,
"formula_full": "Fe2 W2 Cl2 O8",
"formula_reduced": "FeWClO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 3.1901662239285717,
"spacegroup": 129
},
{
"id": "jvasp-56628",
"created_at": "2022-09-04T14:38:31.069884Z",
"updated_at": "2022-09-04T14:38:31.069902Z",
"structure_string": "Fe4 Te4 O12 F4\n1.0\n0.000000 5.093194 0.016154\n5.051628 0.000000 0.000000\n0.000000 -3.508440 -12.469576\nFe Te O F\n4 4 12 4\ndirect\n0.110588 0.759797 0.073096 Fe\n0.889412 0.240203 0.926904 Fe\n0.889412 0.259797 0.426904 Fe\n0.110588 0.740203 0.573096 Fe\n0.319283 0.787173 0.830972 Te\n0.319283 0.712828 0.330972 Te\n0.680717 0.287173 0.669029 Te\n0.680717 0.212827 0.169029 Te\n0.063877 0.584066 0.201823 O\n0.936123 0.084066 0.298177 O\n0.867271 0.431296 0.569174 O\n0.132728 0.568705 0.430827 O\n0.550214 0.096876 0.837910 O\n0.936123 0.415935 0.798177 O\n0.449786 0.596876 0.662090 O\n0.867271 0.068704 0.069174 O\n0.063877 0.915935 0.701823 O\n0.132728 0.931296 0.930827 O\n0.550214 0.403124 0.337910 O\n0.449785 0.903124 0.162090 O\n0.247981 0.067542 0.515446 F\n0.247981 0.432458 0.015446 F\n0.752019 0.567542 0.984555 F\n0.752019 0.932459 0.484554 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Fe",
"Te",
"O",
"F"
],
"chemical_system": "F-Fe-O-Te",
"density": 5.189553910039793,
"density_atomic": 0.0748730811638602,
"volume": 320.5424383093819,
"volume_molar": 8.043132012719642,
"formula_full": "Fe4 Te4 O12 F4",
"formula_reduced": "FeTeO3F",
"formula_anonymous": "ABCD3",
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"spacegroup": 14
},
{
"id": "jvasp-12368",
"created_at": "2022-09-04T14:38:35.235334Z",
"updated_at": "2022-09-04T14:38:35.235360Z",
"structure_string": "Fe1 Sn2 C6 N6\n1.0\n3.581836 -6.203920 0.000000\n3.581835 6.203920 0.000000\n0.000000 0.000000 5.284759\nFe Sn C N\n1 2 6 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.666668 0.333334 0.585927 Sn\n0.333334 0.666668 0.414074 Sn\n0.827547 0.755199 0.197780 C\n0.927652 0.172454 0.197780 C\n0.244802 0.072349 0.197780 C\n0.755199 0.927653 0.802220 C\n0.172454 0.244802 0.802220 C\n0.072349 0.827547 0.802220 C\n0.887020 0.289259 0.311415 N\n0.710743 0.597762 0.311415 N\n0.402240 0.112981 0.311415 N\n0.112982 0.710743 0.688585 N\n0.597762 0.887020 0.688585 N\n0.289258 0.402240 0.688585 N\n",
"nsites": 15,
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"elements": [
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"C",
"N"
],
"chemical_system": "C-Fe-N-Sn",
"density": 3.1770612308993065,
"density_atomic": 0.06386519623574616,
"volume": 234.86970813696976,
"volume_molar": 9.42945628440633,
"formula_full": "Fe1 Sn2 C6 N6",
"formula_reduced": "FeSn2(CN)6",
"formula_anonymous": "AB2C6D6",
"energy_above_hull": 5.922974560000001,
"spacegroup": 147
},
{
"id": "jvasp-98812",
"created_at": "2022-09-04T14:35:53.023437Z",
"updated_at": "2022-09-04T14:35:53.023457Z",
"structure_string": "Fe4 Se8 N4 Cl24\n1.0\n9.508113 0.124086 0.000000\n-3.790954 9.377265 0.000000\n0.000000 0.000000 11.402775\nFe Se N Cl\n4 8 4 24\ndirect\n0.328000 0.011930 0.806252 Fe\n0.328000 0.511929 0.693748 Fe\n0.672000 0.488071 0.306252 Fe\n0.672000 0.988070 0.193748 Fe\n0.719571 0.368562 0.677656 Se\n0.280429 0.631438 0.322344 Se\n0.779606 0.445211 0.959371 Se\n0.719571 0.868561 0.822344 Se\n0.779606 0.945210 0.540630 Se\n0.220394 0.054790 0.459370 Se\n0.280429 0.131438 0.177656 Se\n0.220394 0.554789 0.040630 Se\n0.719439 0.858162 0.671357 N\n0.719439 0.358163 0.828644 N\n0.280561 0.641837 0.171357 N\n0.280561 0.141838 0.328644 N\n0.879271 0.081675 0.874773 Cl\n0.367387 0.350119 0.583514 Cl\n0.508543 0.572283 0.830242 Cl\n0.667440 0.302380 0.407596 Cl\n0.508542 0.072284 0.669759 Cl\n0.491458 0.427716 0.169758 Cl\n0.111118 0.424661 0.786194 Cl\n0.491458 0.927716 0.330242 Cl\n0.931965 0.166343 0.582254 Cl\n0.120729 0.918325 0.125228 Cl\n0.931965 0.666343 0.917746 Cl\n0.632613 0.149881 0.083514 Cl\n0.120729 0.418325 0.374773 Cl\n0.068035 0.333657 0.082254 Cl\n0.888882 0.575339 0.213806 Cl\n0.367387 0.850119 0.916486 Cl\n0.888882 0.075340 0.286194 Cl\n0.068035 0.833657 0.417746 Cl\n0.879271 0.581675 0.625228 Cl\n0.632613 0.649881 0.416486 Cl\n0.332560 0.697620 0.592404 Cl\n0.332560 0.197621 0.907597 Cl\n0.667440 0.802379 0.092404 Cl\n0.111118 0.924660 0.713807 Cl\n",
"nsites": 40,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cl-Fe-N-Se",
"density": 2.8627173794190846,
"density_atomic": 0.0391375485531619,
"volume": 1022.0364197227785,
"volume_molar": 15.38711795354253,
"formula_full": "Fe4 Se8 N4 Cl24",
"formula_reduced": "FeSe2NCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.4030609888333332,
"spacegroup": 14
},
{
"id": "jvasp-119571",
"created_at": "2022-09-04T14:38:50.138828Z",
"updated_at": "2022-09-04T14:38:50.138842Z",
"structure_string": "Fe4 S4 O16 F4\n1.0\n6.966962 -0.000005 -0.000006\n-0.000008 6.463328 -3.633736\n0.000003 -0.032742 7.367861\nFe S O F\n4 4 16 4\ndirect\n0.749999 0.750001 -0.000001 Fe\n0.250000 0.750001 0.500000 Fe\n0.250000 0.250000 -0.000000 Fe\n0.749999 0.250001 0.499999 Fe\n0.857285 0.500001 0.250000 S\n0.357286 0.000001 0.250000 S\n0.642714 0.000001 0.750000 S\n0.142713 0.500001 0.750000 S\n0.268619 0.397946 0.833769 O\n0.768619 0.897945 0.833769 O\n0.231379 0.102056 0.166231 O\n0.731380 0.602056 0.166231 O\n0.768620 0.102057 0.666231 O\n0.268619 0.602056 0.666231 O\n0.731380 0.397946 0.333768 O\n0.231379 0.897945 0.333769 O\n0.478662 0.157804 0.421376 O\n0.521337 0.842198 0.578623 O\n0.978662 0.657804 0.421375 O\n0.021337 0.657803 0.921375 O\n0.521337 0.157804 0.921376 O\n0.478662 0.842198 0.078623 O\n0.978662 0.342198 0.078624 O\n0.021337 0.342198 0.578624 O\n0.161585 0.000001 0.750000 F\n0.338415 0.500000 0.250000 F\n0.838414 0.000001 0.250000 F\n0.661584 0.500001 0.750000 F\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08460642919454722,
"volume": 330.94411697266816,
"volume_molar": 7.117828771797545,
"formula_full": "Fe4 S4 O16 F4",
"formula_reduced": "FeSO4F",
"formula_anonymous": "ABCD4",
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"spacegroup": 15
}
]
}