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{
"id": "jvasp-11596",
"created_at": "2022-09-04T14:37:04.869239Z",
"updated_at": "2022-09-04T14:37:04.869269Z",
"structure_string": "Al1 Mo4 S8\n1.0\n6.010288 0.015978 3.443849\n2.003321 5.666615 3.443849\n0.022533 0.015978 6.926988\nAl Mo S\n1 4 8\ndirect\n0.004152 0.004152 0.004152 Al\n0.401791 0.401792 0.811237 Mo\n0.811237 0.401792 0.401792 Mo\n0.401792 0.811236 0.401792 Mo\n0.401796 0.401796 0.401797 Mo\n0.638127 0.638127 0.638127 S\n0.102225 0.638131 0.638132 S\n0.638131 0.102225 0.638132 S\n0.138448 0.601279 0.138448 S\n0.138443 0.138443 0.138443 S\n0.138448 0.138448 0.601280 S\n0.601280 0.138448 0.138448 S\n0.638132 0.638131 0.102225 S\n",
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{
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"created_at": "2022-09-04T14:37:54.414473Z",
"updated_at": "2022-09-04T14:37:54.414495Z",
"structure_string": "Al1 Mo4 S8\n1.0\n5.999054 0.000000 3.463556\n1.999684 5.655962 3.463556\n-0.000000 -0.000000 6.927111\nAl Mo S\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.397638 0.807083 0.397640 Mo\n0.807082 0.397639 0.397640 Mo\n0.397638 0.397639 0.807084 Mo\n0.397638 0.397639 0.397640 Mo\n0.134288 0.597133 0.134289 S\n0.597133 0.134288 0.134289 S\n0.134288 0.134288 0.597134 S\n0.633975 0.633976 0.633977 S\n0.633975 0.633976 0.098072 S\n0.098070 0.633976 0.633977 S\n0.633976 0.098070 0.633977 S\n0.134288 0.134288 0.134289 S\n",
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"volume": 235.03979572984184,
"volume_molar": 10.88802103143657,
"formula_full": "Al1 Mo4 S8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 216
},
{
"id": "jvasp-34414",
"created_at": "2022-09-04T14:38:34.221146Z",
"updated_at": "2022-09-04T14:38:34.221171Z",
"structure_string": "Al1 Mo4 S8\n1.0\n6.010295 0.015965 3.443832\n2.003311 5.666626 3.443832\n0.022514 0.015965 6.926986\nAl Mo S\n1 4 8\ndirect\n0.004152 0.004152 0.004152 Al\n0.401789 0.401789 0.811240 Mo\n0.401798 0.401798 0.401798 Mo\n0.811239 0.401790 0.401789 Mo\n0.401789 0.811240 0.401789 Mo\n0.638126 0.638126 0.638126 S\n0.102229 0.638131 0.638131 S\n0.638131 0.102230 0.638131 S\n0.138447 0.601282 0.138447 S\n0.138441 0.138441 0.138441 S\n0.138447 0.138447 0.601282 S\n0.601281 0.138448 0.138447 S\n0.638131 0.638132 0.102229 S\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.714150816868321,
"density_atomic": 0.055309742276098514,
"volume": 235.0399670117032,
"volume_molar": 10.888028965924873,
"formula_full": "Al1 Mo4 S8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 216
},
{
"id": "jvasp-61695",
"created_at": "2022-09-04T14:35:44.993682Z",
"updated_at": "2022-09-04T14:35:44.993704Z",
"structure_string": "Li6 Ga2 B4 O12\n1.0\n4.961387 0.008377 0.006858\n0.022716 6.196920 -0.210078\n0.076079 2.283471 7.567800\nLi Ga B O\n6 2 4 12\ndirect\n0.676635 0.400645 0.425928 Li\n0.323367 0.599356 0.574072 Li\n0.174776 0.468089 0.239866 Li\n0.825225 0.531912 0.760134 Li\n0.833075 0.241486 0.109304 Li\n0.166927 0.758514 0.890695 Li\n0.648242 0.049524 0.768301 Ga\n0.351760 0.950476 0.231699 Ga\n0.660453 0.672828 0.071702 B\n0.339549 0.327172 0.928298 B\n0.162782 0.174984 0.587734 B\n0.837220 0.825017 0.412266 B\n0.289301 0.013671 0.720836 O\n0.780377 0.781791 0.910024 O\n0.219624 0.218210 0.089976 O\n0.880123 0.175966 0.588737 O\n0.119879 0.824034 0.411263 O\n0.301162 0.330085 0.467223 O\n0.698840 0.669915 0.532777 O\n0.794057 0.510640 0.185667 O\n0.205944 0.489360 0.814333 O\n0.389594 0.731384 0.100494 O\n0.610408 0.268617 0.899506 O\n0.710700 -0.013670 0.279164 O\n",
"nsites": 24,
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"elements": [
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"Ga",
"B",
"O"
],
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"density_atomic": 0.10210594327643772,
"volume": 235.04998073445458,
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"formula_full": "Li6 Ga2 B4 O12",
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"formula_anonymous": "AB2C3D6",
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{
"id": "jvasp-90411",
"created_at": "2022-09-04T14:35:41.862374Z",
"updated_at": "2022-09-04T14:35:41.862390Z",
"structure_string": "Cd1 Cu2 Ge1 Te4\n1.0\n6.233132 -0.000000 -0.000000\n-0.000000 6.233132 -0.000000\n-3.116565 -3.116565 6.050203\nCd Cu Ge Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.875551 0.875551 0.275920 Te\n0.400369 0.400369 0.275920 Te\n0.124449 0.599632 0.724080 Te\n0.599632 0.124449 0.724080 Te\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.810655306196541,
"density_atomic": 0.03403356096772975,
"volume": 235.0620908457247,
"volume_molar": 17.69471248016077,
"formula_full": "Cd1 Cu2 Ge1 Te4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 121
},
{
"id": "jvasp-48541",
"created_at": "2022-09-04T14:36:47.113836Z",
"updated_at": "2022-09-04T14:36:47.113846Z",
"structure_string": "Li8 V2 O8 F2\n1.0\n0.000000 5.125517 0.050415\n9.378870 0.000000 0.000000\n0.000000 -2.538889 -4.914911\nLi V O F\n8 2 8 2\ndirect\n0.574671 0.522313 0.848659 Li\n0.424709 0.741961 0.495642 Li\n0.194527 0.502299 0.301509 Li\n0.246363 0.035457 0.598013 Li\n0.753637 0.535457 0.401986 Li\n0.805473 0.002299 0.698489 Li\n0.575291 0.241961 0.504356 Li\n0.425329 0.022313 0.151340 Li\n0.132842 0.719126 0.855768 V\n0.867158 0.219126 0.144231 V\n0.613487 0.143428 0.835988 O\n0.787551 0.688416 0.815684 O\n0.159003 0.627765 0.590883 O\n0.178906 0.902914 0.837783 O\n0.821093 0.402914 0.162215 O\n0.840997 0.127765 0.409116 O\n0.212449 0.188416 0.184315 O\n0.386512 0.643428 0.164011 O\n0.557017 0.428058 0.548339 F\n0.442983 0.928058 0.451660 F\n",
"nsites": 20,
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"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.2845547898277343,
"density_atomic": 0.08508214364595514,
"volume": 235.06694992575936,
"volume_molar": 7.078031302383973,
"formula_full": "Li8 V2 O8 F2",
"formula_reduced": "Li4VO4F",
"formula_anonymous": "ABC4D4",
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"spacegroup": 4
},
{
"id": "jvasp-103268",
"created_at": "2022-09-04T14:37:07.635476Z",
"updated_at": "2022-09-04T14:37:07.635496Z",
"structure_string": "Li2 Eu6\n1.0\n7.018910 0.000000 0.000000\n-3.509455 6.078554 -0.000000\n0.000000 -0.000000 5.510111\nLi Eu\n2 6\ndirect\n0.666667 0.333333 0.250000 Li\n0.333332 0.666667 0.750000 Li\n0.830196 0.169804 0.750000 Eu\n0.339608 0.169804 0.750000 Eu\n0.830195 0.660392 0.750000 Eu\n0.169803 0.830196 0.250000 Eu\n0.660391 0.830196 0.250000 Eu\n0.169804 0.339608 0.250000 Eu\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.03402982270161144,
"volume": 235.08791303873502,
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"formula_full": "Li2 Eu6",
"formula_reduced": "LiEu3",
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"spacegroup": 194
},
{
"id": "jvasp-66215",
"created_at": "2022-09-04T14:35:56.278685Z",
"updated_at": "2022-09-04T14:35:56.278709Z",
"structure_string": "Ba4 Ga1 Fe1\n1.0\n0.000000 4.898559 4.898559\n4.898559 -0.000000 4.898559\n4.898559 4.898559 -0.000000\nBa Ga Fe\n4 1 1\ndirect\n0.125359 0.624881 0.624881 Ba\n0.624881 0.624881 0.624881 Ba\n0.624881 0.125359 0.624881 Ba\n0.624881 0.624881 0.125359 Ba\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Fe\n",
"nsites": 6,
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"elements": [
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"Ga",
"Fe"
],
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"density": 4.766922114425728,
"density_atomic": 0.025522089368964766,
"volume": 235.09047058255692,
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"formula_full": "Ba4 Ga1 Fe1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-19386",
"created_at": "2022-09-04T14:38:34.826893Z",
"updated_at": "2022-09-04T14:38:34.826927Z",
"structure_string": "Ca4 Cr2 Sb2 O12\n1.0\n0.000000 5.410187 -0.002422\n7.802909 0.000000 0.000000\n0.000000 -0.004194 -5.568948\nCa Cr Sb O\n4 2 2 12\ndirect\n0.484071 0.250000 0.567060 Ca\n0.515930 0.750000 0.432940 Ca\n0.007338 0.250000 0.042613 Ca\n0.992664 0.750000 0.957387 Ca\n0.500000 0.500000 -0.000000 Cr\n0.500000 0.000000 -0.000000 Cr\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.297793 0.451273 0.299790 O\n0.588354 0.250000 0.972853 O\n0.702209 0.951273 0.700210 O\n0.098654 0.750000 0.530292 O\n0.198262 0.049248 0.794474 O\n0.801739 0.950752 0.205526 O\n0.198262 0.450752 0.794474 O\n0.297793 0.048727 0.299790 O\n0.901347 0.250000 0.469708 O\n0.702209 0.548727 0.700210 O\n0.801739 0.549248 0.205526 O\n0.411647 0.750000 0.027147 O\n",
"nsites": 20,
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],
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"density_atomic": 0.08507223996316628,
"volume": 235.09431523913557,
"volume_molar": 7.078855291229437,
"formula_full": "Ca4 Cr2 Sb2 O12",
"formula_reduced": "Ca2CrSbO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 11
},
{
"id": "jvasp-19302",
"created_at": "2022-09-04T14:37:16.346309Z",
"updated_at": "2022-09-04T14:37:16.346336Z",
"structure_string": "Mn4 Zn6 O14\n1.0\n5.143257 0.000000 -0.000000\n0.000000 4.913722 -1.325397\n-0.000000 -0.117784 9.334493\nMn Zn O\n4 6 14\ndirect\n0.752170 0.351290 0.204095 Mn\n0.252170 0.648710 0.795905 Mn\n0.252170 0.852803 0.204094 Mn\n0.752170 0.147197 0.795905 Mn\n0.709313 0.750729 -0.000000 Zn\n0.209313 0.249270 -0.000000 Zn\n0.805825 0.563853 0.605226 Zn\n0.305825 0.436147 0.394773 Zn\n0.805825 0.958626 0.394773 Zn\n0.305825 0.041374 0.605226 Zn\n0.316103 0.633020 -0.000000 O\n0.816104 0.366980 -0.000000 O\n0.437028 0.144444 0.153404 O\n0.937029 0.855557 0.846595 O\n0.058678 0.565636 0.260946 O\n0.558678 0.434365 0.739054 O\n0.193594 0.061521 0.403463 O\n0.058678 0.304689 0.739054 O\n0.693594 0.341944 0.403463 O\n0.193594 0.658056 0.596536 O\n0.937029 0.008961 0.153404 O\n0.693594 0.938479 0.596536 O\n0.558678 0.695311 0.260945 O\n0.437028 0.991040 0.846595 O\n",
"nsites": 24,
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],
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"volume": 235.10338499524036,
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"formula_full": "Mn4 Zn6 O14",
"formula_reduced": "Mn2Zn3O7",
"formula_anonymous": "A2B3C7",
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"spacegroup": 36
},
{
"id": "jvasp-116465",
"created_at": "2022-09-04T14:38:42.599378Z",
"updated_at": "2022-09-04T14:38:42.599406Z",
"structure_string": "Tb4 As4 Pd4\n1.0\n4.151027 0.000000 0.000000\n0.000000 7.098422 0.000000\n0.000000 0.000000 7.979121\nTb As Pd\n4 4 4\ndirect\n0.250000 0.530867 0.306845 Tb\n0.250000 0.030867 0.193155 Tb\n0.750001 0.469133 0.693155 Tb\n0.750001 0.969133 0.806845 Tb\n0.250000 0.247618 0.880641 As\n0.250000 0.747618 0.619358 As\n0.750001 0.752381 0.119358 As\n0.750001 0.252382 0.380642 As\n0.250000 0.644404 0.937068 Pd\n0.250000 0.144404 0.562932 Pd\n0.750001 0.355596 0.062932 Pd\n0.750001 0.855596 0.437068 Pd\n",
"nsites": 12,
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],
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"density_atomic": 0.051039783355266766,
"volume": 235.11071582089164,
"volume_molar": 11.79891520714807,
"formula_full": "Tb4 As4 Pd4",
"formula_reduced": "TbAsPd",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-43506",
"created_at": "2022-09-04T14:37:19.045607Z",
"updated_at": "2022-09-04T14:37:19.045627Z",
"structure_string": "Hf4 Mn4 O12\n1.0\n5.377833 -0.000000 0.000000\n-0.000000 5.551432 0.000000\n0.000000 0.000000 7.875894\nHf Mn O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Hf\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.003188 0.961804 0.750000 Mn\n0.496812 0.461804 0.750000 Mn\n0.503187 0.538196 0.250000 Mn\n0.996812 0.038196 0.250000 Mn\n0.824843 0.819606 0.067064 O\n0.675156 0.319607 0.432936 O\n0.675156 0.319607 0.067064 O\n0.625304 0.066236 0.750000 O\n0.374695 0.933764 0.250000 O\n0.175157 0.180393 0.567064 O\n0.324843 0.680393 0.567064 O\n0.175157 0.180393 0.932935 O\n0.824843 0.819606 0.432936 O\n0.125304 0.433764 0.250000 O\n0.324843 0.680393 0.932935 O\n0.874695 0.566235 0.750000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.949896711604414,
"density_atomic": 0.08505851513828715,
"volume": 235.13224945773192,
"volume_molar": 7.079997517249477,
"formula_full": "Hf4 Mn4 O12",
"formula_reduced": "HfMnO3",
"formula_anonymous": "ABC3",
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}
]
}