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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_full&page=951",
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"results": [
{
"id": "jvasp-42505",
"created_at": "2022-09-04T14:38:29.684866Z",
"updated_at": "2022-09-04T14:38:29.684893Z",
"structure_string": "Cd4 Sn4 O12\n1.0\n5.543044 -0.000000 0.000000\n0.000000 5.652266 0.000000\n0.000000 0.000000 8.006471\nCd Sn O\n4 4 12\ndirect\n0.010403 0.955243 0.750000 Cd\n0.489596 0.455242 0.750000 Cd\n0.510403 0.544759 0.250000 Cd\n0.989596 0.044758 0.250000 Cd\n0.000000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.807148 0.803587 0.060924 O\n0.692851 0.303587 0.439076 O\n0.692851 0.303587 0.060924 O\n0.613303 0.053411 0.750000 O\n0.386697 0.946590 0.250000 O\n0.192851 0.196414 0.560924 O\n0.307148 0.696414 0.560924 O\n0.192851 0.196414 0.939076 O\n0.807148 0.803587 0.439076 O\n0.113303 0.446590 0.250000 O\n0.307148 0.696414 0.939076 O\n0.886696 0.553411 0.750000 O\n",
"nsites": 20,
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"elements": [
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"density": 7.390719973948077,
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"volume": 250.84881444401208,
"volume_molar": 7.553234350304809,
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{
"id": "jvasp-107770",
"created_at": "2022-09-04T14:35:59.618617Z",
"updated_at": "2022-09-04T14:35:59.618635Z",
"structure_string": "Cd4 Te3 Se1\n1.0\n4.546712 0.004312 14.529158\n2.223859 3.965736 14.529158\n0.007354 0.004312 15.223961\nCd Te Se\n4 3 1\ndirect\n0.003597 0.003597 0.003597 Cd\n0.746299 0.746300 0.746300 Cd\n0.498885 0.498886 0.498886 Cd\n0.251317 0.251317 0.251318 Cd\n0.809878 0.809878 0.809879 Te\n0.562218 0.562218 0.562219 Te\n0.314610 0.314610 0.314611 Te\n0.063193 0.063193 0.063193 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Te",
"Se"
],
"chemical_system": "Cd-Se-Te",
"density": 5.527687121329948,
"density_atomic": 0.02921954253735287,
"volume": 273.78936510635583,
"volume_molar": 20.60997619076884,
"formula_full": "Cd4 Te3 Se1",
"formula_reduced": "Cd4Te3Se",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.0,
"spacegroup": 160
},
{
"id": "jvasp-100024",
"created_at": "2022-09-04T14:36:42.618618Z",
"updated_at": "2022-09-04T14:36:42.618633Z",
"structure_string": "Cd4 Te3 Se1\n1.0\n4.583433 0.000000 0.000000\n0.000000 6.462422 0.000000\n0.000000 0.000000 9.172595\nCd Te Se\n4 3 1\ndirect\n0.000000 0.024718 0.000000 Cd\n0.500000 0.491354 0.761559 Cd\n0.000000 0.991704 0.500000 Cd\n0.500000 0.491354 0.238441 Cd\n0.000000 0.750316 0.757667 Te\n0.500000 0.251210 0.500000 Te\n0.000000 0.750316 0.242333 Te\n0.500000 0.249025 0.000000 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cd",
"Te",
"Se"
],
"chemical_system": "Cd-Se-Te",
"density": 5.570338762495854,
"density_atomic": 0.02944500056635854,
"volume": 271.69298169890845,
"volume_molar": 20.452167241186633,
"formula_full": "Cd4 Te3 Se1",
"formula_reduced": "Cd4Te3Se",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.00065125,
"spacegroup": 25
},
{
"id": "jvasp-104969",
"created_at": "2022-09-04T14:36:55.159427Z",
"updated_at": "2022-09-04T14:36:55.159440Z",
"structure_string": "Cd4 Te5 Pb1\n1.0\n6.486898 0.022425 -11.066390\n-0.194509 4.620028 -11.965068\n-0.041098 -0.022425 12.827437\nCd Te Pb\n4 5 1\ndirect\n0.394701 0.393645 0.001056 Cd\n0.785136 0.793388 0.991749 Cd\n0.198361 0.206614 0.991749 Cd\n0.607412 0.606355 0.001056 Cd\n0.632748 0.889000 0.743748 Te\n0.038470 0.300773 0.737699 Te\n0.436927 0.699229 0.737699 Te\n0.854748 0.111000 0.743748 Te\n0.303755 0.500001 0.803756 Te\n0.997742 0.000000 0.997742 Pb\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cd",
"Te",
"Pb"
],
"chemical_system": "Cd-Pb-Te",
"density": 5.649181084839902,
"density_atomic": 0.02627356166719082,
"volume": 380.6107495691201,
"volume_molar": 22.920915086743506,
"formula_full": "Cd4 Te5 Pb1",
"formula_reduced": "Cd4Te5Pb",
"formula_anonymous": "AB4C5",
"energy_above_hull": 0.0,
"spacegroup": 44
},
{
"id": "jvasp-29633",
"created_at": "2022-09-04T14:36:48.627942Z",
"updated_at": "2022-09-04T14:36:48.627973Z",
"structure_string": "Cd5 I10\n1.0\n4.285499 0.000000 -0.000000\n-2.142749 3.711351 -0.000000\n0.000000 0.000000 34.370203\nCd I\n5 10\ndirect\n0.666667 0.333333 0.050053 Cd\n0.666667 0.333333 0.449967 Cd\n0.333333 0.666667 0.850007 Cd\n0.333333 0.666667 0.650069 Cd\n0.666667 0.333333 0.249947 Cd\n-0.000000 -0.000000 0.599590 I\n-0.000000 -0.000000 0.199490 I\n0.666667 0.333333 0.900450 I\n0.333333 0.666667 0.100483 I\n0.000000 0.000000 -0.000425 I\n0.666667 0.333333 0.700502 I\n-0.000000 -0.000000 0.399508 I\n0.333333 0.666667 0.300396 I\n-0.000000 -0.000000 0.799549 I\n0.333333 0.666667 0.500413 I\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.562186722934782,
"density_atomic": 0.027439470983332017,
"volume": 546.6577693539239,
"volume_molar": 21.947000230646292,
"formula_full": "Cd5 I10",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.3333333333365172e-05,
"spacegroup": 156
},
{
"id": "jvasp-29627",
"created_at": "2022-09-04T14:37:58.319439Z",
"updated_at": "2022-09-04T14:37:58.319468Z",
"structure_string": "Cd5 I10\n1.0\n4.285241 0.000000 -0.000000\n-2.142621 3.711129 -0.000000\n-0.000000 -0.000000 34.380415\nCd I\n5 10\ndirect\n0.666667 0.333333 0.449991 Cd\n0.000000 0.000000 0.649995 Cd\n0.666667 0.333333 0.050001 Cd\n0.000000 0.000000 0.849949 Cd\n0.000000 0.000000 0.249974 Cd\n0.666667 0.333333 0.199559 I\n0.333333 0.666667 0.300453 I\n0.666667 0.333333 0.799529 I\n0.333333 0.666667 0.700454 I\n0.333333 0.666667 0.100473 I\n0.666667 0.333333 0.599568 I\n-0.000000 -0.000000 -0.000414 I\n0.333333 0.666667 0.900426 I\n0.000000 0.000000 0.399579 I\n0.333333 0.666667 0.500465 I\n",
"nsites": 15,
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"elements": [
"Cd",
"I"
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"chemical_system": "Cd-I",
"density": 5.561202021738816,
"density_atomic": 0.02743461323920369,
"volume": 546.7545639960108,
"volume_molar": 21.950886303709368,
"formula_full": "Cd5 I10",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.000000000002e-05,
"spacegroup": 156
},
{
"id": "jvasp-29533",
"created_at": "2022-09-04T14:37:56.995231Z",
"updated_at": "2022-09-04T14:37:56.995257Z",
"structure_string": "Cd5 I10\n1.0\n4.285041 -0.000000 0.000000\n-2.142520 3.710955 -0.000000\n0.000000 -0.000000 34.387187\nCd I\n5 10\ndirect\n0.666667 0.333333 0.050018 Cd\n-0.000000 0.000000 0.650030 Cd\n0.333332 0.666666 0.449982 Cd\n-0.000000 0.000000 0.849970 Cd\n-0.000000 0.000000 0.250000 Cd\n0.666667 0.333333 0.199573 I\n0.333332 0.666666 0.300427 I\n0.666667 0.333333 0.399534 I\n0.333332 0.666666 0.700453 I\n0.333332 0.666666 0.100466 I\n0.666667 0.333333 0.599573 I\n0.000000 -0.000000 -0.000400 I\n0.333332 0.666666 0.900427 I\n0.666667 0.333333 0.799547 I\n-0.000000 0.000000 0.500400 I\n",
"nsites": 15,
"nelements": 2,
"elements": [
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"I"
],
"chemical_system": "Cd-I",
"density": 5.56062706098678,
"density_atomic": 0.02743177683336946,
"volume": 546.8110976228564,
"volume_molar": 21.95315599343295,
"formula_full": "Cd5 I10",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.000000000002e-05,
"spacegroup": 164
},
{
"id": "jvasp-29631",
"created_at": "2022-09-04T14:36:46.581080Z",
"updated_at": "2022-09-04T14:36:46.581092Z",
"structure_string": "Cd5 I10\n1.0\n4.285450 -0.000000 -0.000000\n-2.142724 3.711308 -0.000000\n-0.000000 0.000000 34.372085\nCd I\n5 10\ndirect\n0.666667 0.333333 0.050043 Cd\n0.333334 0.666667 0.850011 Cd\n0.333334 0.666667 0.449975 Cd\n0.333334 0.666667 0.650037 Cd\n0.333334 0.666667 0.249978 Cd\n0.000000 -0.000000 0.199505 I\n0.666667 0.333333 0.900449 I\n0.333334 0.666667 0.100465 I\n0.666667 0.333333 0.300410 I\n-0.000000 0.000000 -0.000430 I\n0.666667 0.333333 0.500425 I\n0.666667 0.333333 0.700480 I\n0.000000 -0.000000 0.399514 I\n0.000000 -0.000000 0.599581 I\n0.000000 -0.000000 0.799556 I\n",
"nsites": 15,
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"elements": [
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"I"
],
"chemical_system": "Cd-I",
"density": 5.562010209097735,
"density_atomic": 0.027438600202369223,
"volume": 546.675117876633,
"volume_molar": 21.947696732284506,
"formula_full": "Cd5 I10",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.666666666666483e-05,
"spacegroup": 156
},
{
"id": "jvasp-35220",
"created_at": "2022-09-04T14:37:34.910411Z",
"updated_at": "2022-09-04T14:37:34.910423Z",
"structure_string": "Cd5 S4 Cl2\n1.0\n0.000000 4.257796 0.000000\n4.351744 -2.128898 -5.741079\n-8.683157 0.000000 -4.444474\nCd S Cl\n5 4 2\ndirect\n0.555390 0.110777 0.924623 Cd\n0.830103 0.660203 0.988606 Cd\n0.856849 0.713699 0.615444 Cd\n0.451429 0.902858 0.331426 Cd\n0.182112 0.364225 0.272907 Cd\n0.963129 0.926256 0.848925 S\n0.592947 0.185893 0.190341 S\n0.316324 0.632648 0.119454 S\n0.313437 0.626873 0.487459 S\n0.689477 0.378954 0.780689 Cl\n0.026884 0.053767 0.471798 Cl\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"S",
"Cl"
],
"chemical_system": "Cd-Cl-S",
"density": 4.29061682081662,
"density_atomic": 0.03733812952640791,
"volume": 294.60500939716593,
"volume_molar": 16.12866213809869,
"formula_full": "Cd5 S4 Cl2",
"formula_reduced": "Cd5(S2Cl)2",
"formula_anonymous": "A2B4C5",
"energy_above_hull": 0.0,
"spacegroup": 8
},
{
"id": "jvasp-100420",
"created_at": "2022-09-04T14:36:41.965227Z",
"updated_at": "2022-09-04T14:36:41.965256Z",
"structure_string": "Cd5 Te1 S4\n1.0\n4.240210 -0.004975 -14.698876\n-0.089502 4.239268 -14.698876\n0.004876 0.004975 15.298246\nCd Te S\n5 1 4\ndirect\n0.810176 0.810177 0.000001 Cd\n0.189825 0.189825 0.000000 Cd\n0.594488 0.594489 0.000001 Cd\n0.000000 0.000000 0.000000 Cd\n0.405513 0.405513 0.000001 Cd\n0.750001 0.250000 0.500001 Te\n0.141962 0.641961 0.500001 S\n0.547267 0.047266 0.500000 S\n0.952734 0.452734 0.500001 S\n0.358039 0.858039 0.500001 S\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.927978274657248,
"density_atomic": 0.03628369554594746,
"volume": 275.60588439335265,
"volume_molar": 16.59737430101057,
"formula_full": "Cd5 Te1 S4",
"formula_reduced": "Cd5TeS4",
"formula_anonymous": "AB4C5",
"energy_above_hull": 0.0,
"spacegroup": 119
},
{
"id": "jvasp-106834",
"created_at": "2022-09-04T14:38:47.646321Z",
"updated_at": "2022-09-04T14:38:47.646347Z",
"structure_string": "Cd5 Te4 S1\n1.0\n4.540808 0.003857 18.300277\n2.239752 3.949995 18.300277\n0.006615 0.003857 18.855212\nCd Te S\n5 4 1\ndirect\n0.994960 0.994961 0.994962 Cd\n0.604922 0.604923 0.604923 Cd\n0.202379 0.202379 0.202379 Cd\n0.799898 0.799899 0.799899 Cd\n0.397396 0.397397 0.397397 Cd\n0.553921 0.553922 0.553923 Te\n0.151589 0.151589 0.151589 Te\n0.749117 0.749119 0.749119 Te\n0.346654 0.346655 0.346655 Te\n0.949155 0.949157 0.949157 S\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.4361821952156015,
"density_atomic": 0.029639530644902327,
"volume": 337.38725892138547,
"volume_molar": 20.317935638551493,
"formula_full": "Cd5 Te4 S1",
"formula_reduced": "Cd5Te4S",
"formula_anonymous": "AB4C5",
"energy_above_hull": 0.0,
"spacegroup": 160
},
{
"id": "jvasp-10703",
"created_at": "2022-09-04T14:37:06.650491Z",
"updated_at": "2022-09-04T14:37:06.650506Z",
"structure_string": "Cd6 As4\n1.0\n6.454355 0.000000 -0.000000\n0.000000 6.454355 0.000000\n0.000000 -0.000000 6.454355\nCd As\n6 4\ndirect\n0.500000 0.000000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.250000 0.750001 0.750001 As\n0.750001 0.750001 0.250000 As\n0.750001 0.250000 0.750001 As\n0.250000 0.250000 0.250000 As\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "As-Cd",
"density": 6.01613338341427,
"density_atomic": 0.03719130813451376,
"volume": 268.88002873768073,
"volume_molar": 16.192333806111588,
"formula_full": "Cd6 As4",
"formula_reduced": "Cd3As2",
"formula_anonymous": "A2B3",
"energy_above_hull": 0.0,
"spacegroup": 224
}
]
}