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{
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{
"id": "jvasp-107156",
"created_at": "2022-09-04T14:36:56.337589Z",
"updated_at": "2022-09-04T14:36:56.337610Z",
"structure_string": "Cd1 Ga1 Cu3 Se4\n1.0\n5.901110 0.000000 0.000000\n0.000000 5.901110 0.000000\n-0.000000 -0.000000 5.901110\nCd Ga Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.241082 0.241082 0.241082 Se\n0.758918 0.758918 0.241082 Se\n0.241082 0.758918 0.758918 Se\n0.758918 0.241082 0.758918 Se\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Cd-Cu-Ga-Se",
"density": 5.564453960202115,
"density_atomic": 0.0437966990282063,
"volume": 205.49493910953763,
"volume_molar": 13.750216097614052,
"formula_full": "Cd1 Ga1 Cu3 Se4",
"formula_reduced": "CdGaCu3Se4",
"formula_anonymous": "ABC3D4",
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"spacegroup": 215
},
{
"id": "jvasp-113575",
"created_at": "2022-09-04T14:38:46.080595Z",
"updated_at": "2022-09-04T14:38:46.080604Z",
"structure_string": "Cd1 Ga1 O2\n1.0\n3.133642 -0.000000 -0.000000\n-0.000000 3.133642 -0.000000\n0.000000 0.000000 5.312368\nCd Ga O\n1 1 2\ndirect\n0.500000 0.500000 0.556688 Cd\n0.000000 0.000000 0.048398 Ga\n0.000000 0.000000 0.412001 O\n0.500000 0.500000 -0.007087 O\n",
"nsites": 4,
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"elements": [
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"Ga",
"O"
],
"chemical_system": "Cd-Ga-O",
"density": 6.816247988793645,
"density_atomic": 0.07667840677891044,
"volume": 52.16592477636294,
"volume_molar": 7.853763546970729,
"formula_full": "Cd1 Ga1 O2",
"formula_reduced": "CdGaO2",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-41762",
"created_at": "2022-09-04T14:37:30.401174Z",
"updated_at": "2022-09-04T14:37:30.401201Z",
"structure_string": "Cd1 Ga1 Rh2\n1.0\n0.000000 3.129812 3.129812\n3.129812 0.000000 3.129812\n3.129812 3.129812 0.000000\nCd Ga Rh\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Cd\n0.749999 0.749999 0.749999 Ga\n0.000000 0.000000 0.000000 Rh\n0.499999 0.499999 0.499999 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cd",
"Ga",
"Rh"
],
"chemical_system": "Cd-Ga-Rh",
"density": 10.505930092500334,
"density_atomic": 0.06523418510729197,
"volume": 61.317543760547025,
"volume_molar": 9.231571989586849,
"formula_full": "Cd1 Ga1 Rh2",
"formula_reduced": "CdGaRh2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.7766045187499999,
"spacegroup": 225
},
{
"id": "jvasp-2346",
"created_at": "2022-09-04T14:36:46.938719Z",
"updated_at": "2022-09-04T14:36:46.938744Z",
"structure_string": "Cd1 Ga2 S4\n1.0\n5.045958 -0.000000 -2.378139\n-1.120806 4.919907 -2.378139\n-0.026683 -0.033446 6.485734\nCd Ga S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 -0.000000 Ga\n0.865850 0.870777 0.275273 S\n0.595502 0.134149 0.724726 S\n0.129224 0.590576 0.724726 S\n0.409424 0.404499 0.275274 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Cd",
"Ga",
"S"
],
"chemical_system": "Cd-Ga-S",
"density": 3.9398277840569644,
"density_atomic": 0.04369270052579714,
"volume": 160.20982717392448,
"volume_molar": 13.782944719666377,
"formula_full": "Cd1 Ga2 S4",
"formula_reduced": "Cd(GaS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.6760477714285713,
"spacegroup": 82
},
{
"id": "jvasp-2277",
"created_at": "2022-09-04T14:37:03.066839Z",
"updated_at": "2022-09-04T14:37:03.066859Z",
"structure_string": "Cd1 Ga2 Se4\n1.0\n5.247447 -0.000000 -2.471687\n-1.164230 5.116665 -2.471687\n0.011068 0.013869 6.829565\nCd Ga Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250001 0.750001 0.500000 Ga\n0.500000 0.500000 -0.000000 Ga\n0.862664 0.882673 0.279292 Se\n0.416629 0.396620 0.279292 Se\n0.117328 0.583373 0.720707 Se\n0.603381 0.137337 0.720707 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Cd",
"Ga",
"Se"
],
"chemical_system": "Cd-Ga-Se",
"density": 5.1308151964750275,
"density_atomic": 0.038099450827075484,
"volume": 183.72968239808407,
"volume_molar": 15.806371559876522,
"formula_full": "Cd1 Ga2 Se4",
"formula_reduced": "Cd(GaSe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.3664739809523809,
"spacegroup": 82
},
{
"id": "jvasp-3246",
"created_at": "2022-09-04T14:36:45.042300Z",
"updated_at": "2022-09-04T14:36:45.042319Z",
"structure_string": "Cd1 Ga2 Te4\n1.0\n5.634957 -0.000001 -2.583600\n-1.184568 5.509041 -2.583601\n-0.009103 -0.011267 7.417002\nCd Ga Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.417941 0.387478 0.278525 Te\n0.108953 0.582058 0.721475 Te\n0.612523 0.139417 0.721475 Te\n0.860583 0.891047 0.278525 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Ga",
"Te"
],
"chemical_system": "Cd-Ga-Te",
"density": 5.5052214156986565,
"density_atomic": 0.03044544399622776,
"volume": 229.91945858524224,
"volume_molar": 19.78010490090456,
"formula_full": "Cd1 Ga2 Te4",
"formula_reduced": "Cd(GaTe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.090723638095238,
"spacegroup": 82
},
{
"id": "jvasp-36626",
"created_at": "2022-09-04T14:37:04.719938Z",
"updated_at": "2022-09-04T14:37:04.719966Z",
"structure_string": "Cd1 Ge1 O3\n1.0\n3.776724 0.000000 0.000000\n-0.000000 3.776724 0.000000\n-0.000000 -0.000000 3.776724\nCd Ge O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.499999 0.499999 0.499999 Ge\n0.499999 0.499999 0.000000 O\n0.499999 0.000000 0.499999 O\n0.000000 0.499999 0.499999 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cd",
"Ge",
"O"
],
"chemical_system": "Cd-Ge-O",
"density": 7.183746021817772,
"density_atomic": 0.09281630175608181,
"volume": 53.869847272517234,
"volume_molar": 6.488236059896018,
"formula_full": "Cd1 Ge1 O3",
"formula_reduced": "CdGeO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.0457212400000002,
"spacegroup": 221
},
{
"id": "jvasp-17386",
"created_at": "2022-09-04T14:38:19.687069Z",
"updated_at": "2022-09-04T14:38:19.687086Z",
"structure_string": "Cd1 Ge1 P2\n1.0\n4.117258 -0.000000 2.377100\n1.372419 3.881788 2.377100\n0.000000 0.000000 4.754200\nCd Ge P\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 P\n0.250000 0.250000 0.250000 P\n",
"nsites": 4,
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"elements": [
"Cd",
"Ge",
"P"
],
"chemical_system": "Cd-Ge-P",
"density": 5.397915883294796,
"density_atomic": 0.05264324457432745,
"volume": 75.98315856752266,
"volume_molar": 11.439531907075537,
"formula_full": "Cd1 Ge1 P2",
"formula_reduced": "CdGeP2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.329591675,
"spacegroup": 225
},
{
"id": "jvasp-101956",
"created_at": "2022-09-04T14:36:49.726332Z",
"updated_at": "2022-09-04T14:36:49.726349Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.689188 -0.456763 0.648971\n-0.409665 4.278471 0.169833\n1.104005 -0.057279 11.968882\nCd H C O\n1 10 7 4\ndirect\n0.359469 0.015358 0.796530 Cd\n0.943801 0.717012 0.430782 H\n-0.034898 0.734455 0.209723 H\n0.459244 0.789815 0.177511 H\n0.375099 0.259069 0.289110 H\n0.884479 0.213956 0.323248 H\n0.933057 0.223659 0.110378 H\n0.421365 0.272058 0.079572 H\n0.813233 0.174474 0.535819 H\n0.289739 0.176958 0.498138 H\n0.433598 0.742913 0.399585 H\n0.138115 0.464889 0.630432 C\n0.091635 0.337847 0.517908 C\n0.159788 0.573629 0.413743 C\n0.151476 0.395774 0.305581 C\n0.194885 0.605989 0.196440 C\n0.197814 0.406042 0.093012 C\n0.241693 0.593167 0.980568 C\n0.078844 0.825315 0.982724 O\n-0.019371 0.269248 0.722670 O\n0.340781 0.736415 0.631567 O\n0.444680 0.525172 0.884842 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.4473493550251995,
"density_atomic": 0.11983986378727625,
"volume": 183.57831279791395,
"volume_molar": 5.025156546147034,
"formula_full": "Cd1 H10 C7 O4",
"formula_reduced": "CdH10C7O4",
"formula_anonymous": "AB4C7D10",
"energy_above_hull": 4.349955170454545,
"spacegroup": 1
},
{
"id": "jvasp-112112",
"created_at": "2022-09-04T14:38:43.825609Z",
"updated_at": "2022-09-04T14:38:43.825632Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.747689 -0.066036 -0.467047\n-0.771591 4.272036 -0.206411\n0.115831 0.025218 11.197997\nCd H C O\n1 10 7 4\ndirect\n0.596912 0.768067 0.800621 Cd\n0.848993 0.552612 0.398370 H\n0.969401 0.516498 0.173523 H\n0.432531 0.518078 0.219853 H\n0.254319 0.032181 0.330832 H\n0.795072 0.027529 0.282938 H\n0.897645 0.973121 0.071509 H\n0.352170 0.971858 0.116625 H\n0.654925 0.030322 0.492187 H\n0.108815 0.041734 0.548625 H\n0.303654 0.544727 0.451509 H\n0.869131 0.370875 0.636676 C\n0.913888 0.192061 0.522304 C\n0.037750 0.393390 0.420656 C\n0.059980 0.186905 0.308258 C\n0.163649 0.364189 0.198334 C\n0.163743 0.130676 0.092143 C\n0.272468 0.254492 0.974663 C\n0.477291 0.522215 0.974480 O\n0.634209 0.250171 0.703248 O\n0.053740 0.649114 0.664157 O\n0.166108 0.067734 0.879259 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.510316055762356,
"density_atomic": 0.1229231672903012,
"volume": 178.97358557352948,
"volume_molar": 4.899109657480455,
"formula_full": "Cd1 H10 C7 O4",
"formula_reduced": "CdH10C7O4",
"formula_anonymous": "AB4C7D10",
"energy_above_hull": 4.349106988636364,
"spacegroup": 1
},
{
"id": "jvasp-103970",
"created_at": "2022-09-04T14:36:33.007612Z",
"updated_at": "2022-09-04T14:36:33.007645Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.749029 -0.064285 -0.457072\n-0.772384 4.272012 -0.200783\n0.089709 0.008827 11.199257\nCd H C O\n1 10 7 4\ndirect\n0.214424 0.960671 0.799042 Cd\n0.464503 0.744463 0.396579 H\n0.585082 0.708240 0.171707 H\n0.048408 0.710850 0.217972 H\n0.871735 0.225192 0.329266 H\n0.412237 0.219391 0.281444 H\n0.514668 0.165004 0.069861 H\n0.969220 0.164336 0.115111 H\n0.272822 0.222429 0.490896 H\n0.727160 0.235083 0.547005 H\n0.919640 0.738106 0.449543 H\n0.487018 0.563765 0.635091 C\n0.531488 0.384772 0.520749 C\n0.654117 0.585989 0.418894 C\n0.676793 0.379329 0.306619 C\n0.779840 0.556447 0.196576 C\n0.780545 0.322846 0.090504 C\n0.889582 0.446654 0.973041 C\n0.094420 0.714356 0.972850 O\n0.252191 0.443248 0.701770 O\n0.671847 0.841928 0.662456 O\n0.783534 0.259865 0.877660 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"C",
"O"
],
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"density": 2.5099994947725244,
"density_atomic": 0.12290766618261342,
"volume": 178.9961577116996,
"volume_molar": 4.8997275329046115,
"formula_full": "Cd1 H10 C7 O4",
"formula_reduced": "CdH10C7O4",
"formula_anonymous": "AB4C7D10",
"energy_above_hull": 4.349106988636364,
"spacegroup": 1
},
{
"id": "jvasp-112113",
"created_at": "2022-09-04T14:38:41.636366Z",
"updated_at": "2022-09-04T14:38:41.636384Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.754920 0.138088 0.640458\n1.093805 4.366426 0.621918\n0.192280 0.259845 11.352759\nCd H C O\n1 10 7 4\ndirect\n0.945220 0.891851 0.202061 Cd\n0.422936 0.742709 0.548698 H\n0.534753 0.666236 0.778804 H\n0.077603 0.641098 0.822427 H\n0.217079 0.183845 0.707667 H\n0.671786 0.212531 0.657041 H\n0.782478 0.180184 0.902557 H\n0.386310 0.058057 0.910617 H\n0.098310 0.232389 0.508610 H\n0.929254 0.616630 0.440064 H\n-0.027617 0.741164 0.618057 H\n0.478331 0.392179 0.370194 C\n0.168385 0.450993 0.475600 C\n0.240920 0.589640 0.581533 C\n0.386435 0.350033 0.685190 C\n0.364709 0.501246 0.798380 C\n0.479031 0.267559 0.907143 C\n0.324738 0.387758 0.028941 C\n0.136589 0.669113 0.030869 O\n0.490092 0.614967 0.284391 O\n0.710007 0.126541 0.370025 O\n0.380391 0.196026 0.124983 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.448735937352078,
"density_atomic": 0.11990776085184601,
"volume": 183.47436265766365,
"volume_molar": 5.0223110807988105,
"formula_full": "Cd1 H10 C7 O4",
"formula_reduced": "CdH10C7O4",
"formula_anonymous": "AB4C7D10",
"energy_above_hull": 4.349346079545454,
"spacegroup": 1
}
]
}