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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",
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"volume": 205.49493910953763,
"volume_molar": 13.750216097614052,
"formula_full": "Cd1 Ga1 Cu3 Se4",
"formula_reduced": "CdGaCu3Se4",
"formula_anonymous": "ABC3D4",
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{
"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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],
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"density": 6.816247988793645,
"density_atomic": 0.07667840677891044,
"volume": 52.16592477636294,
"volume_molar": 7.853763546970729,
"formula_full": "Cd1 Ga1 O2",
"formula_reduced": "CdGaO2",
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{
"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,
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"elements": [
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"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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],
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"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,
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"elements": [
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"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": [
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"Ge",
"P"
],
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"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-112179",
"created_at": "2022-09-04T14:38:45.813101Z",
"updated_at": "2022-09-04T14:38:45.813133Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.801988 -0.090769 -0.679527\n-1.033444 4.143239 -0.014777\n-0.484409 0.013960 11.781195\nCd H C O\n1 10 7 4\ndirect\n0.245282 0.228645 0.807936 Cd\n0.603463 0.555512 0.409175 H\n0.418876 0.539928 0.182586 H\n0.961778 0.448322 0.199745 H\n0.109476 -0.004938 0.308722 H\n0.569430 0.066579 0.297315 H\n0.324348 0.038934 0.074528 H\n0.866025 0.938645 0.092726 H\n0.833597 0.052819 0.533799 H\n0.401524 0.119580 0.513450 H\n0.148263 0.510832 0.422919 H\n0.482481 0.784933 0.637854 C\n0.541675 0.923711 0.522759 C\n0.401837 0.691861 0.414813 C\n0.323213 0.871531 0.303246 C\n0.198850 0.650474 0.192509 C\n0.092773 0.836114 0.084010 C\n0.960095 0.620276 0.973667 C\n0.697970 0.365643 0.971095 O\n0.631681 0.975184 0.730308 O\n0.273805 0.503532 0.639902 O\n0.116817 0.693703 0.887729 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.4534104744855787,
"density_atomic": 0.1201366598818096,
"volume": 183.12478490448785,
"volume_molar": 5.012741960634313,
"formula_full": "Cd1 H10 C7 O4",
"formula_reduced": "CdH10C7O4",
"formula_anonymous": "AB4C7D10",
"energy_above_hull": 4.349114261363637,
"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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],
"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",
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"spacegroup": 1
},
{
"id": "jvasp-112180",
"created_at": "2022-09-04T14:38:45.095455Z",
"updated_at": "2022-09-04T14:38:45.095490Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.944380 -0.161970 -0.412784\n-1.323377 4.344031 -0.436040\n0.200221 -0.030658 10.622988\nCd H C O\n1 10 7 4\ndirect\n0.644262 0.597690 0.173070 Cd\n0.719478 0.510911 0.629963 H\n0.514446 0.430599 0.849310 H\n0.143745 0.512868 0.778971 H\n0.001445 0.994295 0.625595 H\n0.415510 0.976448 0.691040 H\n0.420430 0.947830 0.993929 H\n0.849045 0.872968 0.838402 H\n0.781528 0.339975 0.424920 H\n0.626134 0.980636 0.487402 H\n0.309304 0.502254 0.549653 H\n0.254907 0.054505 0.350337 C\n0.552624 0.179522 0.460264 C\n0.462919 0.352339 0.578913 C\n0.270280 0.139245 0.670927 C\n0.242546 0.318527 0.797709 C\n0.000411 0.113020 0.878400 C\n0.923868 0.226548 0.990876 C\n0.077797 0.510834 0.054233 O\n0.013596 0.790664 0.354669 O\n0.246670 0.201872 0.255633 O\n0.645443 0.042785 0.053125 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.4953587295127493,
"density_atomic": 0.12219074879161233,
"volume": 180.04636371874145,
"volume_molar": 4.9284752074564455,
"formula_full": "Cd1 H10 C7 O4",
"formula_reduced": "CdH10C7O4",
"formula_anonymous": "AB4C7D10",
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},
{
"id": "jvasp-103973",
"created_at": "2022-09-04T14:36:39.892846Z",
"updated_at": "2022-09-04T14:36:39.892856Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.769824 -0.515650 -0.261671\n-1.622102 4.388668 -0.152365\n-0.394361 0.008003 11.718275\nCd H C O\n1 10 7 4\ndirect\n0.184325 0.005358 0.195810 Cd\n0.842935 0.189188 0.585880 H\n0.947393 0.240796 0.807147 H\n0.461239 0.385085 0.805519 H\n0.495040 0.852054 0.694469 H\n0.980804 0.708308 0.696057 H\n0.078666 0.758293 0.915652 H\n0.589002 0.917919 0.912375 H\n0.878017 0.662657 0.475941 H\n0.388775 0.806502 0.474634 H\n0.357205 0.334219 0.584153 H\n0.034324 0.384554 0.365285 C\n0.105775 0.582323 0.477101 C\n0.127241 0.412679 0.585589 C\n0.210699 0.628464 0.695316 C\n0.230576 0.463734 0.805512 C\n0.314932 0.686833 0.912890 C\n0.355420 0.551133 0.026825 C\n0.251817 0.253077 0.028766 O\n-0.100250 0.453974 0.271317 O\n0.119778 0.151166 0.369425 O\n0.499828 0.750022 0.118179 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "C-Cd-H-O",
"density": 2.447118863542656,
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"volume": 183.59560384090742,
"volume_molar": 5.025629860214279,
"formula_full": "Cd1 H10 C7 O4",
"formula_reduced": "CdH10C7O4",
"formula_anonymous": "AB4C7D10",
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}
]
}