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{
"id": "jvasp-13787",
"created_at": "2022-09-04T14:38:02.093235Z",
"updated_at": "2022-09-04T14:38:02.093259Z",
"structure_string": "Al2 Cl2 O2\n1.0\n3.172071 0.000000 0.000000\n0.000000 3.640084 0.000000\n0.000000 0.000000 7.808628\nAl Cl O\n2 2 2\ndirect\n0.500000 0.000000 0.107098 Al\n0.000000 0.499999 0.892902 Al\n0.000000 0.000000 0.322123 Cl\n0.500000 0.499999 0.677878 Cl\n0.500000 0.499999 0.049663 O\n0.000000 0.000000 0.950337 O\n",
"nsites": 6,
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"volume": 90.16314227994431,
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{
"id": "jvasp-2670",
"created_at": "2022-09-04T14:36:35.653231Z",
"updated_at": "2022-09-04T14:36:35.653255Z",
"structure_string": "Al2 Cd1 Te4\n1.0\n5.694669 0.000001 -2.515219\n-1.110922 5.585258 -2.515218\n-0.130260 -0.158721 7.409296\nAl Cd Te\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 -0.000000 Al\n0.000000 0.000000 0.000000 Cd\n0.414415 0.391058 0.277022 Te\n0.114036 0.585585 0.722978 Te\n0.608942 0.137393 0.722978 Te\n0.862608 0.885964 0.277022 Te\n",
"nsites": 7,
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"volume": 231.1147006487055,
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"formula_full": "Al2 Cd1 Te4",
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{
"id": "jvasp-9440",
"created_at": "2022-09-04T14:37:09.977904Z",
"updated_at": "2022-09-04T14:37:09.977934Z",
"structure_string": "Al4 Cd2 Se8\n1.0\n6.692758 0.000000 3.864065\n2.230919 6.309993 3.864065\n0.000000 0.000000 7.728131\nAl Cd Se\n4 2 8\ndirect\n0.500000 -0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500001 Al\n0.500000 0.500000 0.000001 Al\n0.875001 0.875000 0.875001 Cd\n0.125000 0.125000 0.125000 Cd\n0.263613 0.263613 0.709162 Se\n0.736388 0.736387 0.736388 Se\n0.263613 0.263613 0.263613 Se\n0.736388 0.736387 0.290839 Se\n0.290838 0.736387 0.736388 Se\n0.736388 0.290838 0.736388 Se\n0.709162 0.263613 0.263613 Se\n0.263613 0.709162 0.263613 Se\n",
"nsites": 14,
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"elements": [
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"Cd",
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],
"chemical_system": "Al-Cd-Se",
"density": 4.9069372371052316,
"density_atomic": 0.042896273055509214,
"volume": 326.3686796725564,
"volume_molar": 14.038843776024896,
"formula_full": "Al4 Cd2 Se8",
"formula_reduced": "Al2CdSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.0308969738095235,
"spacegroup": 227
},
{
"id": "jvasp-2211",
"created_at": "2022-09-04T14:36:56.611558Z",
"updated_at": "2022-09-04T14:36:56.611575Z",
"structure_string": "Al2 Cd1 Se4\n1.0\n5.248257 -0.000000 -2.486932\n-1.178454 5.114239 -2.486932\n0.009395 0.011806 6.801079\nAl Cd Se\n2 1 4\ndirect\n0.250000 0.750000 0.500001 Al\n0.500001 0.500000 0.000001 Al\n0.000000 0.000000 0.000000 Cd\n0.864715 0.873895 0.276812 Se\n0.412097 0.402917 0.276812 Se\n0.126106 0.587904 0.723189 Se\n0.597083 0.135286 0.723189 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Al",
"Cd",
"Se"
],
"chemical_system": "Al-Cd-Se",
"density": 4.379075839670061,
"density_atomic": 0.03828172725112885,
"volume": 182.85486321136634,
"volume_molar": 15.731110355848482,
"formula_full": "Al2 Cd1 Se4",
"formula_reduced": "Al2CdSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.0236469738095235,
"spacegroup": 82
},
{
"id": "jvasp-10594",
"created_at": "2022-09-04T14:37:53.272950Z",
"updated_at": "2022-09-04T14:37:53.272968Z",
"structure_string": "Al4 Cd2 S8\n1.0\n6.336935 -0.000000 3.658631\n2.112312 5.974519 3.658631\n0.000000 0.000000 7.317262\nAl Cd S\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Al\n-0.000000 0.500000 0.500000 Al\n0.499999 0.500000 0.500000 Al\n0.499999 0.500000 0.000000 Al\n0.874999 0.875000 0.875000 Cd\n0.125000 0.125000 0.125000 Cd\n0.264431 0.264431 0.706706 S\n0.735568 0.735569 0.735569 S\n0.264431 0.264431 0.264431 S\n0.735568 0.735569 0.293294 S\n0.293293 0.735569 0.735569 S\n0.735568 0.293294 0.735569 S\n0.706705 0.264431 0.264431 S\n0.264431 0.706706 0.264431 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cd",
"S"
],
"chemical_system": "Al-Cd-S",
"density": 3.5320859581353448,
"density_atomic": 0.05053557727626916,
"volume": 277.0325531944446,
"volume_molar": 11.916635931708093,
"formula_full": "Al4 Cd2 S8",
"formula_reduced": "Al2CdS4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-2481",
"created_at": "2022-09-04T14:36:52.675337Z",
"updated_at": "2022-09-04T14:36:52.675358Z",
"structure_string": "Al2 Cd1 S4\n1.0\n5.039406 0.000000 -2.391539\n-1.134947 4.909939 -2.391539\n-0.022436 -0.028213 6.457964\nAl Cd S\n2 1 4\ndirect\n0.249999 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 -0.000000 Cd\n0.911596 0.904236 0.272058 S\n0.360461 0.367821 0.272058 S\n0.095763 0.639539 0.727941 S\n0.632179 0.088404 0.727941 S\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Al-Cd-S",
"density": 3.074916010793661,
"density_atomic": 0.043994584934601955,
"volume": 159.11049076620486,
"volume_molar": 13.688368168382372,
"formula_full": "Al2 Cd1 S4",
"formula_reduced": "Al2CdS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.3184179071428572,
"spacegroup": 82
},
{
"id": "jvasp-13341",
"created_at": "2022-09-04T14:36:56.593402Z",
"updated_at": "2022-09-04T14:36:56.593421Z",
"structure_string": "Al4 Cd2 O8\n1.0\n5.976278 -0.000000 -0.000000\n2.988139 5.175608 0.000000\n2.988139 1.725202 4.879609\nAl Cd O\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Cd\n0.395350 0.395350 0.395350 O\n0.395350 0.395350 0.813951 O\n0.395350 0.813951 0.395350 O\n0.813952 0.395350 0.395350 O\n0.436049 0.854650 0.854650 O\n0.854651 0.436048 0.854650 O\n0.854651 0.854650 0.436049 O\n0.854651 0.854650 0.854650 O\n",
"nsites": 14,
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"elements": [
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"Cd",
"O"
],
"chemical_system": "Al-Cd-O",
"density": 5.069101492771324,
"density_atomic": 0.09275788659631778,
"volume": 150.93056249683636,
"volume_molar": 6.4923220881566115,
"formula_full": "Al4 Cd2 O8",
"formula_reduced": "Al2CdO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.429572764285714,
"spacegroup": 227
},
{
"id": "jvasp-116101",
"created_at": "2022-09-04T14:38:40.424547Z",
"updated_at": "2022-09-04T14:38:40.424571Z",
"structure_string": "Al1 Cd1 O4\n1.0\n3.307792 -3.302137 0.000000\n3.307792 3.302137 0.000000\n0.000000 0.000000 3.151461\nAl Cd O\n1 1 4\ndirect\n0.499999 0.499999 0.500000 Al\n0.000000 0.000000 0.000000 Cd\n0.665307 0.665307 0.000000 O\n0.780122 0.219877 0.500000 O\n0.219877 0.780122 0.500000 O\n0.334691 0.334691 0.000000 O\n",
"nsites": 6,
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"elements": [
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"O"
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"chemical_system": "Al-Cd-O",
"density": 4.905731526629688,
"density_atomic": 0.08715173507731638,
"volume": 68.8454451845063,
"volume_molar": 6.90994935976602,
"formula_full": "Al1 Cd1 O4",
"formula_reduced": "AlCdO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.5357477583333332,
"spacegroup": 65
},
{
"id": "jvasp-116103",
"created_at": "2022-09-04T14:38:41.777876Z",
"updated_at": "2022-09-04T14:38:41.777913Z",
"structure_string": "Al1 Cd1 O1\n1.0\n6.350127 0.000000 0.000000\n0.000000 6.350127 0.000000\n0.000000 0.000000 4.762595\nAl Cd O\n1 1 1\ndirect\n-0.016502 -0.058384 0.000000 Al\n0.339868 0.001167 0.000000 Cd\n0.046033 0.261115 0.000000 O\n",
"nsites": 3,
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"elements": [
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],
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"density": 1.3435972564647338,
"density_atomic": 0.015621142021024966,
"volume": 192.04741855379137,
"volume_molar": 38.55121957085225,
"formula_full": "Al1 Cd1 O1",
"formula_reduced": "AlCdO",
"formula_anonymous": "ABC",
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"spacegroup": 6
},
{
"id": "jvasp-116102",
"created_at": "2022-09-04T14:38:40.627832Z",
"updated_at": "2022-09-04T14:38:40.627857Z",
"structure_string": "Al1 Cd1 O2\n1.0\n2.777009 0.000000 0.000000\n0.000000 2.777009 0.000000\n0.000000 -0.000000 6.924585\nAl Cd O\n1 1 2\ndirect\n0.500000 0.500000 0.594390 Al\n0.000000 0.000000 0.036675 Cd\n0.000000 0.000000 0.535434 O\n0.500000 0.500000 0.843503 O\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.07490514795243669,
"volume": 53.40086909033171,
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"formula_full": "Al1 Cd1 O2",
"formula_reduced": "AlCdO2",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-58863",
"created_at": "2022-09-04T14:38:20.248031Z",
"updated_at": "2022-09-04T14:38:20.248056Z",
"structure_string": "Al4 Cd2 Cl16\n1.0\n0.000000 7.075466 0.035365\n6.435453 0.000000 0.000000\n0.000000 -0.594877 -12.841670\nAl Cd Cl\n4 2 16\ndirect\n0.438621 0.940254 0.455660 Al\n0.849936 0.432924 0.759444 Al\n0.849936 0.567076 0.259444 Al\n0.438621 0.059745 0.955660 Al\n0.999638 0.752444 0.501144 Cd\n0.999639 0.247556 0.001144 Cd\n0.592078 0.557340 0.171427 Cl\n0.592078 0.442660 0.671427 Cl\n0.946998 0.881604 0.298487 Cl\n0.946998 0.118396 0.798487 Cl\n0.216749 0.918159 0.046497 Cl\n0.216749 0.081841 0.546497 Cl\n0.836432 0.576087 0.914669 Cl\n0.697474 0.951183 0.557550 Cl\n0.697474 0.048816 0.057550 Cl\n0.083561 0.588100 0.685223 Cl\n0.343025 0.381599 0.939682 Cl\n0.343026 0.618400 0.439682 Cl\n0.464088 0.087197 0.311212 Cl\n0.464088 0.912802 0.811212 Cl\n0.836432 0.423913 0.414669 Cl\n0.083562 0.411900 0.185223 Cl\n",
"nsites": 22,
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"volume": 584.5950165854692,
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"formula_full": "Al4 Cd2 Cl16",
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"formula_anonymous": "AB2C8",
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"spacegroup": 7
},
{
"id": "jvasp-13379",
"created_at": "2022-09-04T14:38:09.007541Z",
"updated_at": "2022-09-04T14:38:09.007576Z",
"structure_string": "Al4 Cd2 Cl16\n1.0\n0.000000 7.075443 0.035339\n6.435455 0.000000 0.000000\n0.000000 -0.594808 -12.841765\nAl Cd Cl\n4 2 16\ndirect\n0.438614 0.940249 0.455681 Al\n0.849948 0.432844 0.759425 Al\n0.849948 0.567157 0.259425 Al\n0.438614 0.059752 0.955681 Al\n0.999644 0.752336 0.501152 Cd\n0.999644 0.247665 0.001152 Cd\n0.592120 0.557416 0.171388 Cl\n0.592120 0.442585 0.671388 Cl\n0.946946 0.881681 0.298510 Cl\n0.946946 0.118320 0.798510 Cl\n0.216731 0.918300 0.046574 Cl\n0.216731 0.081701 0.546574 Cl\n0.836443 0.576113 0.914618 Cl\n0.697480 0.951104 0.557566 Cl\n0.697480 0.048896 0.057566 Cl\n0.083612 0.587897 0.685187 Cl\n0.343024 0.381606 0.939630 Cl\n0.343024 0.618395 0.439630 Cl\n0.464033 0.087328 0.311264 Cl\n0.464033 0.912673 0.811263 Cl\n0.836444 0.423888 0.414618 Cl\n0.083612 0.412104 0.185188 Cl\n",
"nsites": 22,
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],
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"volume": 584.5977384283281,
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"formula_full": "Al4 Cd2 Cl16",
"formula_reduced": "Al2CdCl8",
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"spacegroup": 7
}
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}