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{
"id": "jvasp-102466",
"created_at": "2022-09-04T14:36:52.941603Z",
"updated_at": "2022-09-04T14:36:52.941634Z",
"structure_string": "Cd3 Pd1\n1.0\n4.244278 0.000000 0.000000\n0.000000 4.244278 0.000000\n-0.000000 0.000000 4.244278\nCd Pd\n3 1\ndirect\n-0.000000 0.500000 0.500000 Cd\n0.500000 0.000000 0.500000 Cd\n0.500000 0.500000 -0.000000 Cd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"density_atomic": 0.0523176856451177,
"volume": 76.4559813890254,
"volume_molar": 11.510717046716282,
"formula_full": "Cd3 Pd1",
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{
"id": "jvasp-102467",
"created_at": "2022-09-04T14:36:47.991055Z",
"updated_at": "2022-09-04T14:36:47.991075Z",
"structure_string": "Cd3 Se1\n1.0\n3.896385 0.043789 -5.577527\n-0.350203 3.880862 -5.577527\n-0.039567 -0.043789 6.803606\nCd Se\n3 1\ndirect\n0.750001 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500001 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Se\n",
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"elements": [
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"density": 6.835854930689153,
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"volume": 101.0999710720573,
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"formula_full": "Cd3 Se1",
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"spacegroup": 139
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{
"id": "jvasp-110765",
"created_at": "2022-09-04T14:38:37.388921Z",
"updated_at": "2022-09-04T14:38:37.388946Z",
"structure_string": "Cd3 Te1\n1.0\n4.450609 0.645557 -5.386697\n-0.091715 4.496249 -5.386697\n-0.547262 -0.645557 6.965984\nCd Te\n3 1\ndirect\n0.750001 0.250000 0.500000 Cd\n0.250001 0.750000 0.500000 Cd\n0.500001 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Te\n",
"nsites": 4,
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"elements": [
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"Te"
],
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"density": 6.851236274928199,
"density_atomic": 0.03550445793813601,
"volume": 112.66190873748066,
"volume_molar": 16.96164681768456,
"formula_full": "Cd3 Te1",
"formula_reduced": "Cd3Te",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-7803",
"created_at": "2022-09-04T14:36:30.917780Z",
"updated_at": "2022-09-04T14:36:30.917804Z",
"structure_string": "Cd3 Te3\n1.0\n2.284601 -3.957046 -0.000000\n2.284601 3.957046 0.000000\n0.000000 0.000000 10.489469\nCd Te\n3 3\ndirect\n-0.000000 0.446728 0.666667 Cd\n0.446728 -0.000000 0.333333 Cd\n0.553272 0.553272 -0.000000 Cd\n-0.000000 0.474821 0.166667 Te\n0.474821 -0.000000 0.833333 Te\n0.525179 0.525179 0.500000 Te\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Cd",
"Te"
],
"chemical_system": "Cd-Te",
"density": 6.304295153387785,
"density_atomic": 0.03163634401707176,
"volume": 189.65529002852702,
"volume_molar": 19.03551420717357,
"formula_full": "Cd3 Te3",
"formula_reduced": "CdTe",
"formula_anonymous": "AB",
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"spacegroup": 152
},
{
"id": "jvasp-105731",
"created_at": "2022-09-04T14:36:21.722115Z",
"updated_at": "2022-09-04T14:36:21.722147Z",
"structure_string": "Cd4\n1.0\n3.316364 0.000000 0.000000\n-1.658182 2.872056 0.000000\n0.000000 -0.000000 9.590936\nCd\n4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.333333 0.666668 0.250000 Cd\n0.000000 0.000000 0.500000 Cd\n0.666667 0.333333 0.750000 Cd\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Cd"
],
"chemical_system": "Cd",
"density": 8.173382269405872,
"density_atomic": 0.04378687008269672,
"volume": 91.351585359847,
"volume_molar": 13.753302642153846,
"formula_full": "Cd4",
"formula_reduced": "Cd",
"formula_anonymous": "A",
"energy_above_hull": 0.02374,
"spacegroup": 194
},
{
"id": "jvasp-79758",
"created_at": "2022-09-04T14:36:42.106985Z",
"updated_at": "2022-09-04T14:36:42.107011Z",
"structure_string": "Cd4\n1.0\n4.488405 -0.000000 -0.000000\n-0.000000 4.488405 -0.000000\n0.000000 0.000000 4.488405\nCd\n4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500001 0.500001 0.000000 Cd\n0.500001 0.000000 0.500001 Cd\n0.000000 0.500001 0.500001 Cd\n",
"nsites": 4,
"nelements": 1,
"elements": [
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],
"chemical_system": "Cd",
"density": 8.257370808069489,
"density_atomic": 0.04423681786559501,
"volume": 90.42241718545904,
"volume_molar": 13.613413103756935,
"formula_full": "Cd4",
"formula_reduced": "Cd",
"formula_anonymous": "A",
"energy_above_hull": 0.0133799999999997,
"spacegroup": 225
},
{
"id": "jvasp-12964",
"created_at": "2022-09-04T14:37:16.574776Z",
"updated_at": "2022-09-04T14:37:16.574798Z",
"structure_string": "Cd4 As6 Br2\n1.0\n6.299552 -0.018091 -0.846262\n-0.944463 6.228377 -0.846262\n-0.011316 -0.013124 8.116444\nCd As Br\n4 6 2\ndirect\n0.907334 0.607848 0.697577 Cd\n0.392152 0.092667 0.802422 Cd\n0.607847 0.907334 0.197578 Cd\n0.092666 0.392153 0.302423 Cd\n0.919218 0.821745 0.023535 As\n0.178255 0.080782 0.476465 As\n0.080782 0.178256 0.976465 As\n0.789680 0.210320 0.750000 As\n0.210319 0.789681 0.250000 As\n0.821745 0.919219 0.523535 As\n0.365034 0.634966 0.750000 Br\n0.634965 0.365035 0.250000 Br\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"As",
"Br"
],
"chemical_system": "As-Br-Cd",
"density": 5.5267235952480815,
"density_atomic": 0.03771477137321253,
"volume": 318.17772090547993,
"volume_molar": 15.967591849906624,
"formula_full": "Cd4 As6 Br2",
"formula_reduced": "Cd2As3Br",
"formula_anonymous": "AB2C3",
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"spacegroup": 15
},
{
"id": "jvasp-12780",
"created_at": "2022-09-04T14:38:35.308081Z",
"updated_at": "2022-09-04T14:38:35.308117Z",
"structure_string": "Cd4 As6 I2\n1.0\n6.429862 -0.007587 -0.799374\n-0.939687 6.360832 -0.799374\n-0.007494 -0.008672 8.093668\nCd As I\n4 6 2\ndirect\n0.858641 0.146663 0.010060 Cd\n0.364736 0.652798 0.913736 Cd\n0.146663 0.858641 0.510060 Cd\n0.652798 0.364735 0.413736 Cd\n0.678852 0.581047 0.738605 As\n0.581047 0.678851 0.238604 As\n0.545173 0.966214 0.461881 As\n0.966214 0.545174 0.961881 As\n0.832531 0.930371 0.685170 As\n0.930370 0.832531 0.185169 As\n0.129110 0.382260 0.461853 I\n0.382260 0.129110 0.961853 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"As",
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],
"chemical_system": "As-Cd-I",
"density": 5.78633653258405,
"density_atomic": 0.036267123104216537,
"volume": 330.87818864256263,
"volume_molar": 16.604958553494544,
"formula_full": "Cd4 As6 I2",
"formula_reduced": "Cd2As3I",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.7871774027777778,
"spacegroup": 15
},
{
"id": "jvasp-10098",
"created_at": "2022-09-04T14:38:03.283901Z",
"updated_at": "2022-09-04T14:38:03.283936Z",
"structure_string": "Cd4 B4 O10\n1.0\n3.476990 -0.031165 0.016989\n-0.199045 6.395923 0.022198\n-0.158152 -2.683768 9.681674\nCd B O\n4 4 10\ndirect\n0.752995 0.219619 0.875733 Cd\n0.247004 0.780379 0.124267 Cd\n0.775437 0.654645 0.407176 Cd\n0.224562 0.345354 0.592824 Cd\n0.684566 0.127733 0.319798 B\n0.315433 0.872265 0.680202 B\n0.666384 0.672660 0.844233 B\n0.333615 0.327338 0.155767 B\n0.741150 0.712322 0.982069 O\n0.258849 0.287676 0.017931 O\n0.812960 0.924129 0.303281 O\n0.187039 0.075869 0.696719 O\n0.486519 0.155945 0.201631 O\n0.269760 0.703801 0.563625 O\n0.513480 0.844054 0.798369 O\n0.278810 0.524725 0.246822 O\n0.730239 0.296197 0.436375 O\n0.721189 0.475273 0.753178 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "B-Cd-O",
"density": 5.031262100553075,
"density_atomic": 0.08353445713745855,
"volume": 215.47994225162006,
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"formula_full": "Cd4 B4 O10",
"formula_reduced": "Cd2B2O5",
"formula_anonymous": "A2B2C5",
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"spacegroup": 2
},
{
"id": "jvasp-50084",
"created_at": "2022-09-04T14:37:04.672370Z",
"updated_at": "2022-09-04T14:37:04.672397Z",
"structure_string": "Cd4 B6 O13\n1.0\n-3.929996 3.929996 3.929996\n3.929996 -3.929996 3.929996\n3.929996 3.929996 -3.929996\nCd B O\n4 6 13\ndirect\n0.683224 0.000000 0.000000 Cd\n0.316777 0.316777 0.316777 Cd\n0.000000 0.683224 0.000000 Cd\n0.000000 0.000000 0.683224 Cd\n0.750001 0.500000 0.250000 B\n0.750001 0.250000 0.500000 B\n0.500000 0.250000 0.750001 B\n0.500000 0.750001 0.250000 B\n0.250000 0.750001 0.500000 B\n0.250000 0.500000 0.750001 B\n0.291750 0.584788 0.584788 O\n0.293038 0.708251 0.293038 O\n0.293038 0.293038 0.708251 O\n0.584788 0.584788 0.291750 O\n0.584788 0.291750 0.584788 O\n0.706963 0.415213 0.000000 O\n0.415213 0.706963 0.000000 O\n0.000000 0.000000 0.000000 O\n0.708251 0.293038 0.293038 O\n0.000000 0.706963 0.415213 O\n0.706963 0.000000 0.415213 O\n0.415213 0.000000 0.706963 O\n0.000000 0.415213 0.706963 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
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],
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"density": 4.941422119468792,
"density_atomic": 0.09473086864939001,
"volume": 242.79308664555458,
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"formula_full": "Cd4 B6 O13",
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"energy_above_hull": 2.709151304347825,
"spacegroup": 217
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{
"id": "jvasp-24282",
"created_at": "2022-09-04T14:38:02.053430Z",
"updated_at": "2022-09-04T14:38:02.053452Z",
"structure_string": "Cd4 B8 Xe4 F40\n1.0\n0.000000 8.722806 -0.014290\n9.157830 0.000000 0.000000\n0.000000 -3.814853 -9.955305\nCd B Xe F\n4 8 4 40\ndirect\n0.654392 0.537310 0.362153 Cd\n0.154392 0.962689 0.362153 Cd\n0.845609 0.037310 0.637848 Cd\n0.345609 0.462689 0.637848 Cd\n0.475323 0.220887 0.423756 B\n0.524678 0.779113 0.576244 B\n0.709908 0.902663 0.288804 B\n0.975323 0.279113 0.423756 B\n0.790093 0.402663 0.711197 B\n0.290093 0.097337 0.711197 B\n0.209908 0.597337 0.288804 B\n0.024678 0.720887 0.576244 B\n0.652499 0.293097 0.048192 Xe\n0.347502 0.706903 0.951809 Xe\n0.152499 0.206903 0.048192 Xe\n0.847502 0.793097 0.951809 Xe\n0.273964 0.078447 0.574297 F\n0.409004 0.845752 0.463155 F\n0.356465 0.240900 0.750813 F\n0.112824 0.827935 0.532765 F\n0.365813 0.115354 0.343708 F\n0.369592 0.591463 0.278959 F\n0.051815 0.207449 0.344016 F\n0.865813 0.384646 0.343708 F\n0.391211 0.993733 0.793266 F\n0.643536 0.759100 0.249187 F\n0.229745 0.373427 0.957654 F\n0.551815 0.292550 0.344016 F\n0.590997 0.154248 0.536846 F\n0.270255 0.873427 0.042347 F\n0.608790 0.006267 0.206735 F\n0.887177 0.172064 0.467236 F\n0.226037 0.578447 0.425704 F\n0.909004 0.654248 0.463155 F\n0.072012 0.031520 0.143233 F\n0.948186 0.792550 0.655985 F\n0.130409 0.091463 0.721042 F\n0.108790 0.493733 0.206735 F\n0.572012 0.468480 0.143233 F\n0.869592 0.908537 0.278959 F\n0.427988 0.531520 0.856768 F\n0.612824 0.672064 0.532765 F\n0.143536 0.740900 0.249187 F\n0.448186 0.707449 0.655985 F\n0.726037 0.921553 0.425704 F\n0.927989 0.968480 0.856768 F\n0.770255 0.626573 0.042347 F\n0.891211 0.506267 0.793266 F\n0.387177 0.327935 0.467236 F\n0.773964 0.421553 0.574297 F\n0.729746 0.126573 0.957654 F\n0.134188 0.615354 0.656293 F\n0.856465 0.259100 0.750813 F\n0.630409 0.408537 0.721042 F\n0.634188 0.884646 0.656293 F\n0.090997 0.345752 0.536846 F\n",
"nsites": 56,
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],
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"formula_full": "Cd4 B8 Xe4 F40",
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"spacegroup": 14
},
{
"id": "jvasp-25775",
"created_at": "2022-09-04T14:38:07.193244Z",
"updated_at": "2022-09-04T14:38:07.193263Z",
"structure_string": "Cd4 Bi2 As2 O12\n1.0\n5.697847 0.000000 0.000000\n0.000000 6.939827 -2.129603\n0.000000 0.169732 7.257244\nCd Bi As O\n4 2 2 12\ndirect\n0.367514 0.593284 0.815882 Cd\n0.367514 0.184117 0.406716 Cd\n0.867514 0.406716 0.184117 Cd\n0.867514 0.815883 0.593284 Cd\n0.374841 0.096866 0.903133 Bi\n0.874842 0.903134 0.096867 Bi\n0.355613 0.665950 0.334050 As\n0.855614 0.334050 0.665950 As\n0.321396 0.519369 0.480631 O\n0.717001 0.434724 0.883134 O\n0.717001 0.116866 0.565276 O\n0.651332 0.703137 0.296864 O\n0.821396 0.480631 0.519369 O\n0.217001 0.883134 0.434724 O\n0.619600 0.153191 0.157992 O\n0.119600 0.846809 0.842008 O\n0.151332 0.296864 0.703136 O\n0.619600 0.842008 0.846809 O\n0.119600 0.157992 0.153191 O\n0.217001 0.565276 0.116866 O\n",
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"elements": [
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],
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"density": 6.948591284548677,
"density_atomic": 0.06919792157453629,
"volume": 289.02602195149854,
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"formula_full": "Cd4 Bi2 As2 O12",
"formula_reduced": "Cd2BiAsO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 36
}
]
}