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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume_molar&page=829",
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"results": [
{
"id": "jvasp-118812",
"created_at": "2022-09-04T14:38:48.716347Z",
"updated_at": "2022-09-04T14:38:48.716371Z",
"structure_string": "Na1 Zn1\n1.0\n4.203716 0.000000 0.000000\n0.000000 4.203716 -0.000000\n0.000000 -0.000000 3.029508\nNa Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Zn\n",
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"elements": [
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"Zn"
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"density": 2.7419307178215817,
"density_atomic": 0.03735864849044129,
"volume": 53.53512722794902,
"volume_molar": 16.119803588560877,
"formula_full": "Na1 Zn1",
"formula_reduced": "NaZn",
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{
"id": "jvasp-105553",
"created_at": "2022-09-04T14:38:48.482754Z",
"updated_at": "2022-09-04T14:38:48.482781Z",
"structure_string": "Ba2 Al1 Ga3\n1.0\n4.786867 -0.004033 3.921856\n2.243350 4.228652 3.921856\n-0.011442 -0.006876 7.917017\nBa Al Ga\n2 1 3\ndirect\n0.251605 0.251604 0.189088 Ba\n0.748244 0.748242 0.810566 Ba\n0.424065 0.424065 0.416550 Al\n0.573351 0.573350 0.584095 Ga\n0.925700 0.925700 0.236988 Ga\n0.077039 0.077037 0.762715 Ga\n",
"nsites": 6,
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"elements": [
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"Al",
"Ga"
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"chemical_system": "Al-Ba-Ga",
"density": 5.281960608221452,
"density_atomic": 0.03736307085640747,
"volume": 160.58637211751153,
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"formula_full": "Ba2 Al1 Ga3",
"formula_reduced": "Ba2AlGa3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 8
},
{
"id": "jvasp-100619",
"created_at": "2022-09-04T14:36:39.794538Z",
"updated_at": "2022-09-04T14:36:39.794568Z",
"structure_string": "Yb1 Pm1 Cd2\n1.0\n4.615717 0.000000 2.664886\n1.538572 4.351740 2.664886\n0.000000 0.000000 5.329772\nYb Pm Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500001 Pm\n0.750000 0.750000 0.750001 Cd\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
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"elements": [
"Yb",
"Pm",
"Cd"
],
"chemical_system": "Cd-Pm-Yb",
"density": 8.420304471170228,
"density_atomic": 0.03736364585103998,
"volume": 107.05593388683357,
"volume_molar": 16.117647576494143,
"formula_full": "Yb1 Pm1 Cd2",
"formula_reduced": "YbPmCd2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-28657",
"created_at": "2022-09-04T14:37:08.225474Z",
"updated_at": "2022-09-04T14:37:08.225498Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.316053 0.000020 -0.000161\n-1.658010 2.871806 0.000051\n-0.001616 -0.000428 33.723780\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333398 0.666770 0.724460 Te\n0.333296 0.666802 0.610228 Te\n0.333225 0.666585 0.089657 Mo\n0.333237 0.666215 0.467337 Mo\n0.666842 0.333726 0.278530 W\n0.666680 0.333449 0.667431 W\n0.333567 0.667077 0.328545 Se\n0.333461 0.667070 0.228519 Se\n0.666480 0.333185 0.044396 S\n0.666538 0.332903 0.422019 S\n0.666616 0.333273 0.135005 S\n0.666650 0.332949 0.512621 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
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"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.692439559602821,
"density_atomic": 0.03736516682932832,
"volume": 321.154728274385,
"volume_molar": 16.116991495065818,
"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.615922838888888,
"spacegroup": 156
},
{
"id": "jvasp-106505",
"created_at": "2022-09-04T14:36:50.500987Z",
"updated_at": "2022-09-04T14:36:50.501017Z",
"structure_string": "Ce3 Hg1\n1.0\n4.293743 -0.031970 -3.998199\n-0.834806 4.211929 -3.998199\n0.026455 0.031970 5.866951\nCe Hg\n3 1\ndirect\n0.749999 0.250000 0.499999 Ce\n0.249999 0.750000 0.499999 Ce\n0.499999 0.500000 -0.000001 Ce\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ce",
"Hg"
],
"chemical_system": "Ce-Hg",
"density": 9.631753299261238,
"density_atomic": 0.037365259754623126,
"volume": 107.05130986022621,
"volume_molar": 16.116951413016455,
"formula_full": "Ce3 Hg1",
"formula_reduced": "Ce3Hg",
"formula_anonymous": "AB3",
"energy_above_hull": 1.3371409375000003,
"spacegroup": 139
},
{
"id": "jvasp-40312",
"created_at": "2022-09-04T14:37:57.385555Z",
"updated_at": "2022-09-04T14:37:57.385583Z",
"structure_string": "Li1 Ca2 Hg1\n1.0\n0.000000 3.768661 3.768661\n3.768661 -0.000000 3.768661\n3.768661 3.768661 0.000000\nLi Ca Hg\n1 2 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250001 0.250001 0.250001 Hg\n",
"nsites": 4,
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"elements": [
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"Ca",
"Hg"
],
"chemical_system": "Ca-Hg-Li",
"density": 4.462498869241628,
"density_atomic": 0.03736532598442187,
"volume": 107.05112011247157,
"volume_molar": 16.11692284582427,
"formula_full": "Li1 Ca2 Hg1",
"formula_reduced": "LiCa2Hg",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-101612",
"created_at": "2022-09-04T14:36:39.894591Z",
"updated_at": "2022-09-04T14:36:39.894605Z",
"structure_string": "Tb3 Ag1\n1.0\n4.748204 -0.000000 0.000000\n0.000000 4.748204 0.000000\n-0.000000 -0.000000 4.748204\nTb Ag\n3 1\ndirect\n-0.000000 0.500000 0.500000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 -0.000000 Tb\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tb",
"Ag"
],
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"density": 9.068859457396433,
"density_atomic": 0.0373655933186528,
"volume": 107.05035420923481,
"volume_molar": 16.116807536396763,
"formula_full": "Tb3 Ag1",
"formula_reduced": "Tb3Ag",
"formula_anonymous": "AB3",
"energy_above_hull": 0.997663115,
"spacegroup": 221
},
{
"id": "jvasp-81251",
"created_at": "2022-09-04T14:37:18.462371Z",
"updated_at": "2022-09-04T14:37:18.462390Z",
"structure_string": "Na2 Tl1 Cd1\n1.0\n-12.366999 1.446376 -4.778279\n-8.839023 -0.107239 -0.475134\n-7.452424 3.814614 -2.876767\nNa Tl Cd\n2 1 1\ndirect\n0.749563 0.000373 0.000374 Na\n0.250438 0.999626 0.999626 Na\n0.500000 -0.000000 0.000001 Tl\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"elements": [
"Na",
"Tl",
"Cd"
],
"chemical_system": "Cd-Na-Tl",
"density": 5.627612105408194,
"density_atomic": 0.03736793412411922,
"volume": 107.04364835138666,
"volume_molar": 16.11579794589981,
"formula_full": "Na2 Tl1 Cd1",
"formula_reduced": "Na2TlCd",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-21041",
"created_at": "2022-09-04T14:38:32.056194Z",
"updated_at": "2022-09-04T14:38:32.056234Z",
"structure_string": "Ca4 Mg4 Sn4\n1.0\n4.681713 0.000000 0.000000\n0.000000 7.826301 0.000000\n0.000000 0.000000 8.763488\nCa Mg Sn\n4 4 4\ndirect\n0.749999 0.480103 0.683537 Ca\n0.749999 0.980103 0.816463 Ca\n0.250000 0.519897 0.316463 Ca\n0.250000 0.019897 0.183537 Ca\n0.749999 0.855560 0.436777 Mg\n0.250000 0.144440 0.563223 Mg\n0.250000 0.644439 0.936777 Mg\n0.749999 0.355560 0.063223 Mg\n0.749999 0.735434 0.116059 Sn\n0.250000 0.264565 0.883941 Sn\n0.749999 0.235435 0.383941 Sn\n0.250000 0.764565 0.616059 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Sn"
],
"chemical_system": "Ca-Mg-Sn",
"density": 3.7874115512647104,
"density_atomic": 0.03737170533933265,
"volume": 321.09853941747593,
"volume_molar": 16.114171685020406,
"formula_full": "Ca4 Mg4 Sn4",
"formula_reduced": "CaMgSn",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-90854",
"created_at": "2022-09-04T14:35:43.386296Z",
"updated_at": "2022-09-04T14:35:43.386320Z",
"structure_string": "K1 Cd4 As3\n1.0\n-2.266297 -3.925342 0.000000\n2.266297 -3.925342 0.000000\n-0.000000 -2.616894 12.031292\nK Cd As\n1 4 3\ndirect\n0.500000 0.500000 0.500000 K\n0.089762 0.089762 0.730713 Cd\n0.910237 0.910237 0.269287 Cd\n0.301042 0.301042 0.096873 Cd\n0.698957 0.698957 0.903127 Cd\n0.226460 0.226460 0.320621 As\n0.773540 0.773540 0.679379 As\n0.000000 0.000000 0.000000 As\n",
"nsites": 8,
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"elements": [
"K",
"Cd",
"As"
],
"chemical_system": "As-Cd-K",
"density": 5.534913123847254,
"density_atomic": 0.03737260743468236,
"volume": 214.06052585391396,
"volume_molar": 16.113782723148613,
"formula_full": "K1 Cd4 As3",
"formula_reduced": "KCd4As3",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.0,
"spacegroup": 166
},
{
"id": "jvasp-29470",
"created_at": "2022-09-04T14:37:57.407503Z",
"updated_at": "2022-09-04T14:37:57.407523Z",
"structure_string": "Ag2 Pb2 Br2 O2\n1.0\n3.993220 0.000000 0.000000\n-0.000000 3.993220 0.000000\n-0.000000 -0.000000 13.423862\nAg Pb Br O\n2 2 2 2\ndirect\n0.250000 0.250000 0.405119 Ag\n0.750000 0.750000 0.594881 Ag\n0.750000 0.750000 0.090772 Pb\n0.250000 0.250000 0.909228 Pb\n0.750000 0.750000 0.380755 Br\n0.250000 0.250000 0.619245 Br\n0.750000 0.250000 0.000000 O\n0.250000 0.750000 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Br",
"O"
],
"chemical_system": "Ag-Br-O-Pb",
"density": 6.376273692174428,
"density_atomic": 0.03737369464150723,
"volume": 214.05429879857795,
"volume_molar": 16.113313970601695,
"formula_full": "Ag2 Pb2 Br2 O2",
"formula_reduced": "AgPbBrO",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.3944864212499999,
"spacegroup": 129
},
{
"id": "jvasp-102337",
"created_at": "2022-09-04T14:36:36.588403Z",
"updated_at": "2022-09-04T14:36:36.588432Z",
"structure_string": "In1 Ag1 Ge1 Se4\n1.0\n5.282550 0.019702 -4.439303\n-1.134054 5.159423 -4.439303\n-0.015782 -0.019702 6.900181\nIn Ag Ge Se\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 In\n0.250001 0.750000 0.500001 Ag\n0.750000 0.250000 0.500000 Ge\n0.082629 0.121254 0.436705 Se\n0.684549 0.645924 0.563296 Se\n0.354077 0.917371 0.038625 Se\n0.878746 0.315451 0.961376 Se\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.418491082470183,
"density_atomic": 0.037373861989916546,
"volume": 187.29667278935736,
"volume_molar": 16.11324182024531,
"formula_full": "In1 Ag1 Ge1 Se4",
"formula_reduced": "InAgGeSe4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 0.8624766638095238,
"spacegroup": 82
}
]
}