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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4428",
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"results": [
{
"id": "jvasp-27498",
"created_at": "2022-09-04T14:38:13.626151Z",
"updated_at": "2022-09-04T14:38:13.626169Z",
"structure_string": "Ga2 Ag2 P4 Se12\n1.0\n3.220426 -5.577941 0.000000\n3.220426 5.577941 0.000000\n0.000000 -0.000000 13.404905\nGa Ag P Se\n2 2 4 12\ndirect\n-0.000000 -0.000000 0.750000 Ga\n-0.000000 -0.000000 0.250000 Ga\n0.666668 0.333334 0.250000 Ag\n0.333334 0.666668 0.750000 Ag\n0.333334 0.666668 0.334759 P\n0.333334 0.666668 0.165241 P\n0.666668 0.333334 0.665241 P\n0.666668 0.333334 0.834760 P\n0.680183 0.984494 0.379673 Se\n0.304312 0.319818 0.379673 Se\n0.015507 0.695689 0.379673 Se\n0.680183 0.695689 0.120328 Se\n0.304312 0.984494 0.120328 Se\n0.984494 0.304312 0.620328 Se\n0.319818 0.015507 0.620328 Se\n0.984494 0.680183 0.879673 Se\n0.695689 0.680183 0.620328 Se\n0.695689 0.015507 0.879673 Se\n0.015507 0.319818 0.120328 Se\n0.319818 0.304312 0.879673 Se\n",
"nsites": 20,
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"elements": [
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"density": 4.918917782502354,
"density_atomic": 0.0415287652797387,
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"volume_molar": 14.501131250675826,
"formula_full": "Ga2 Ag2 P4 Se12",
"formula_reduced": "GaAg(PSe3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 163
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{
"id": "jvasp-4513",
"created_at": "2022-09-04T14:36:51.171433Z",
"updated_at": "2022-09-04T14:36:51.171451Z",
"structure_string": "Ga2 Ag2 P4 Se12\n1.0\n3.220430 -5.577948 0.000000\n3.220430 5.577948 0.000000\n0.000000 0.000000 13.404891\nGa Ag P Se\n2 2 4 12\ndirect\n0.000000 0.000000 0.750000 Ga\n0.000000 0.000000 0.250000 Ga\n0.666667 0.333333 0.250000 Ag\n0.333333 0.666667 0.750000 Ag\n0.333333 0.666667 0.334759 P\n0.333333 0.666667 0.165241 P\n0.666667 0.333333 0.665241 P\n0.666667 0.333333 0.834759 P\n0.680182 0.984493 0.379672 Se\n0.304312 0.319818 0.379672 Se\n0.015507 0.695689 0.379672 Se\n0.680182 0.695688 0.120328 Se\n0.304311 0.984493 0.120328 Se\n0.984493 0.304311 0.620328 Se\n0.319818 0.015507 0.620328 Se\n0.984493 0.680182 0.879672 Se\n0.695688 0.680182 0.620328 Se\n0.695689 0.015507 0.879672 Se\n0.015507 0.319818 0.120328 Se\n0.319818 0.304312 0.879672 Se\n",
"nsites": 20,
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"elements": [
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"Se"
],
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"density": 4.91891063719348,
"density_atomic": 0.04152870495430367,
"volume": 481.59459877227346,
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"formula_full": "Ga2 Ag2 P4 Se12",
"formula_reduced": "GaAg(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.6092950785,
"spacegroup": 163
},
{
"id": "jvasp-112042",
"created_at": "2022-09-04T14:38:43.745074Z",
"updated_at": "2022-09-04T14:38:43.745096Z",
"structure_string": "Sn2 H18 C18 N2 O8\n1.0\n6.223331 0.128707 1.397154\n1.878528 8.316528 1.655507\n0.127523 0.305817 9.423473\nSn H C N O\n2 18 18 2 8\ndirect\n0.757918 0.779280 0.524886 Sn\n0.257658 0.779474 0.024924 Sn\n0.742569 0.328001 0.189326 H\n0.891312 0.786259 0.928174 H\n0.822919 0.786563 0.124332 H\n0.516215 0.095845 -0.015038 H\n0.987699 0.517388 0.044496 H\n0.503772 0.719845 0.237135 H\n0.855504 0.970520 -0.006442 H\n0.870074 0.555083 0.757052 H\n0.610679 0.574210 0.114981 H\n0.242925 0.327920 0.689280 H\n0.488113 0.517249 0.544439 H\n0.323294 0.786259 0.624578 H\n0.355641 0.970204 0.493705 H\n0.004037 0.719574 0.737147 H\n0.391401 0.785883 0.428428 H\n0.369818 0.555316 0.257148 H\n0.016528 0.095640 0.484950 H\n0.110964 0.574022 0.614917 H\n0.430817 0.428244 0.933255 C\n0.915299 0.283842 0.141920 C\n0.910784 0.838503 0.018029 C\n0.003397 0.117488 0.162234 C\n0.346528 0.150862 0.031328 C\n0.051698 0.386618 0.064011 C\n0.273938 0.320512 0.011966 C\n0.859277 0.013312 0.264543 C\n0.461632 0.639759 0.179777 C\n0.774311 0.320339 0.511933 C\n0.552083 0.386478 0.563971 C\n0.415650 0.283733 0.641886 C\n0.503695 0.117373 0.662217 C\n0.846852 0.150684 0.531316 C\n0.931207 0.428053 0.433204 C\n0.961905 0.639546 0.679724 C\n0.410989 0.838194 0.518204 C\n0.359485 0.013271 0.764538 C\n0.213714 0.050274 0.101589 N\n0.714001 0.050119 0.601587 N\n0.468834 0.882886 0.843352 O\n0.834767 0.582759 0.400116 O\n0.155636 0.055714 0.779402 O\n0.632220 0.369108 0.901764 O\n0.968763 0.882882 0.343245 O\n0.655423 0.055703 0.279486 O\n0.132605 0.368903 0.401713 O\n0.334351 0.582940 0.900191 O\n",
"nsites": 48,
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Sn",
"density": 2.164305596862557,
"density_atomic": 0.09965847393609932,
"volume": 481.6449430158587,
"volume_molar": 6.042778423299334,
"formula_full": "Sn2 H18 C18 N2 O8",
"formula_reduced": "SnH9C9NO4",
"formula_anonymous": "ABC4D9E9",
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},
{
"id": "jvasp-97711",
"created_at": "2022-09-04T14:35:58.308898Z",
"updated_at": "2022-09-04T14:35:58.308925Z",
"structure_string": "Ba4 Tm8 Co4 O20\n1.0\n5.671837 -0.000000 0.000000\n0.000000 6.979486 0.000000\n0.000000 0.000000 12.168339\nBa Tm Co O\n4 8 4 20\ndirect\n0.250000 0.920509 0.900621 Ba\n0.750000 0.079491 0.099379 Ba\n0.750000 0.420509 0.599379 Ba\n0.250000 0.579492 0.400621 Ba\n0.250000 0.121173 0.291604 Tm\n0.750000 0.878827 0.708396 Tm\n0.750000 0.621174 0.208396 Tm\n0.250000 0.378827 0.791604 Tm\n0.250000 0.403571 0.075090 Tm\n0.750000 0.596430 0.924910 Tm\n0.750000 0.903571 0.424910 Tm\n0.250000 0.096429 0.575090 Tm\n0.250000 0.806365 0.153571 Co\n0.750000 0.193636 0.846429 Co\n0.250000 0.693636 0.653571 Co\n0.750000 0.306365 0.346429 Co\n0.500971 0.865066 0.275128 O\n0.750000 0.921558 0.895563 O\n0.250000 0.078443 0.104437 O\n0.999029 0.865066 0.275128 O\n0.499029 0.134935 0.724872 O\n0.000971 0.365066 0.224872 O\n0.500971 0.634935 0.775128 O\n0.000971 0.134935 0.724872 O\n0.999029 0.634935 0.775128 O\n0.497489 0.831639 0.564317 O\n0.497489 0.668362 0.064316 O\n0.997489 0.331639 0.935684 O\n0.502511 0.168361 0.435684 O\n0.002511 0.831639 0.564317 O\n0.502511 0.331639 0.935684 O\n0.002511 0.668362 0.064316 O\n0.750000 0.578443 0.395563 O\n0.997489 0.168361 0.435684 O\n0.499029 0.365066 0.224872 O\n0.250000 0.421558 0.604437 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Tm",
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"O"
],
"chemical_system": "Ba-Co-O-Tm",
"density": 8.46813589171176,
"density_atomic": 0.07473499651872953,
"volume": 481.7020362204466,
"volume_molar": 8.057992962494854,
"formula_full": "Ba4 Tm8 Co4 O20",
"formula_reduced": "BaTm2CoO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 2.004526985555556,
"spacegroup": 62
},
{
"id": "jvasp-85234",
"created_at": "2022-09-04T14:37:19.209742Z",
"updated_at": "2022-09-04T14:37:19.209753Z",
"structure_string": "Ba4 Ge2 Te4 Se4\n1.0\n7.242291 0.000000 0.000000\n0.000000 7.153801 -2.328902\n0.000000 -0.013177 9.304047\nBa Ge Te Se\n4 2 4 4\ndirect\n0.250000 0.225182 0.054753 Ba\n0.250000 0.224171 0.557403 Ba\n0.750000 0.775828 0.442598 Ba\n0.750000 0.774818 0.945247 Ba\n0.250000 0.783345 0.696350 Ge\n0.750000 0.216654 0.303650 Ge\n0.250000 0.609609 0.900643 Te\n0.250000 0.610495 0.405418 Te\n0.750000 0.389505 0.594583 Te\n0.750000 0.390390 0.099357 Te\n0.505260 -0.004064 0.751273 Se\n0.005260 0.004064 0.248727 Se\n0.494740 0.004064 0.248727 Se\n0.994740 -0.004064 0.751273 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Ge",
"Te",
"Se"
],
"chemical_system": "Ba-Ge-Se-Te",
"density": 5.241369271079173,
"density_atomic": 0.029056519837272487,
"volume": 481.8195736586935,
"volume_molar": 20.725609239256006,
"formula_full": "Ba4 Ge2 Te4 Se4",
"formula_reduced": "Ba2Ge(TeSe)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 11
},
{
"id": "jvasp-57278",
"created_at": "2022-09-04T14:38:34.376000Z",
"updated_at": "2022-09-04T14:38:34.376011Z",
"structure_string": "Ta4 Ni6 S16\n1.0\n3.347752 0.000000 0.000000\n0.000000 10.137473 0.000000\n0.000000 0.000000 14.200292\nTa Ni S\n4 6 16\ndirect\n0.500000 0.201918 0.119115 Ta\n0.500000 0.701918 0.380885 Ta\n0.500000 0.298082 0.619114 Ta\n0.500000 0.798082 0.880885 Ta\n0.000000 0.500000 0.500000 Ni\n0.000000 0.869115 0.274705 Ni\n0.000000 0.130884 0.725295 Ni\n0.000000 0.630884 0.774705 Ni\n0.000000 0.369115 0.225295 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.280335 0.491795 S\n0.000000 0.780334 0.008205 S\n0.500000 0.941498 0.368721 S\n0.000000 0.027079 0.154988 S\n0.500000 0.058502 0.631279 S\n0.500000 0.441498 0.131279 S\n0.500000 0.558502 0.868721 S\n0.500000 0.753735 0.713685 S\n0.000000 0.719665 0.508205 S\n0.500000 0.246265 0.286315 S\n0.000000 0.527078 0.345012 S\n0.500000 0.253735 0.786315 S\n0.500000 0.746265 0.213685 S\n0.000000 0.972921 0.845012 S\n0.000000 0.219665 0.991795 S\n0.000000 0.472921 0.654988 S\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.053950203157438884,
"volume": 481.92589607357223,
"volume_molar": 11.16240608478532,
"formula_full": "Ta4 Ni6 S16",
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},
{
"id": "jvasp-10136",
"created_at": "2022-09-04T14:36:52.400582Z",
"updated_at": "2022-09-04T14:36:52.400606Z",
"structure_string": "Tl4 Sn4 S10\n1.0\n6.584469 0.024624 1.769976\n2.004383 6.272024 1.769976\n-0.051172 -0.037516 11.663986\nTl Sn S\n4 4 10\ndirect\n0.548703 0.892460 0.683140 Tl\n0.451298 0.107538 0.316861 Tl\n0.892461 0.548701 0.183140 Tl\n0.107539 0.451297 0.816861 Tl\n0.748717 0.064864 0.940689 Sn\n0.935135 0.251283 0.559312 Sn\n0.251284 0.935134 0.059312 Sn\n0.064865 0.748715 0.440689 Sn\n0.743776 0.648889 0.460002 S\n0.672275 0.327725 0.750001 S\n0.256225 0.351109 0.540000 S\n0.152861 0.876256 0.882777 S\n0.123743 0.847139 0.617225 S\n0.847140 0.123742 0.117225 S\n0.876258 0.152859 0.382776 S\n0.327726 0.672273 0.250001 S\n0.648891 0.743774 0.960002 S\n0.351110 0.256224 0.039999 S\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "S-Sn-Tl",
"density": 5.5571101585970775,
"density_atomic": 0.037344942893464024,
"volume": 481.9929716146465,
"volume_molar": 16.12571955774492,
"formula_full": "Tl4 Sn4 S10",
"formula_reduced": "Tl2Sn2S5",
"formula_anonymous": "A2B2C5",
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"spacegroup": 15
},
{
"id": "jvasp-35264",
"created_at": "2022-09-04T14:38:05.084123Z",
"updated_at": "2022-09-04T14:38:05.084136Z",
"structure_string": "Na8 Zn4 Se8\n1.0\n0.000000 7.172996 0.014435\n7.373204 0.000000 0.000000\n0.000000 -0.483773 -9.114575\nNa Zn Se\n8 4 8\ndirect\n0.539996 0.684064 0.676740 Na\n0.960005 0.184065 0.323261 Na\n0.460005 0.315935 0.323261 Na\n0.039996 0.815935 0.676740 Na\n0.512210 0.765013 0.058480 Na\n0.987792 0.265013 0.941522 Na\n0.487792 0.234986 0.941521 Na\n0.012209 0.734986 0.058480 Na\n0.342341 0.906792 0.371674 Zn\n0.157660 0.406793 0.628327 Zn\n0.657660 0.093207 0.628327 Zn\n0.842341 0.593207 0.371674 Zn\n0.299886 0.101732 0.599235 Se\n0.200114 0.601731 0.400766 Se\n0.700115 0.898268 0.400766 Se\n0.799887 0.398268 0.599235 Se\n0.244544 0.046500 0.140631 Se\n0.255457 0.546499 0.859370 Se\n0.755458 0.953500 0.859370 Se\n0.744544 0.453500 0.140631 Se\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.04149379190219381,
"volume": 481.9998145058077,
"volume_molar": 14.51335364623932,
"formula_full": "Na8 Zn4 Se8",
"formula_reduced": "Na2ZnSe2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.017898269333333,
"spacegroup": 14
},
{
"id": "jvasp-88928",
"created_at": "2022-09-04T14:36:01.388575Z",
"updated_at": "2022-09-04T14:36:01.388610Z",
"structure_string": "Si8 Sb8 Pt8\n1.0\n6.415064 0.000000 0.000000\n-0.000000 6.430901 0.000000\n0.000000 0.000000 11.684886\nSi Sb Pt\n8 8 8\ndirect\n0.855457 0.266172 0.426461 Si\n0.355457 0.233827 0.573539 Si\n0.144543 0.766172 0.073539 Si\n0.644542 0.733827 0.926462 Si\n0.144543 0.733827 0.573539 Si\n0.644542 0.766172 0.426461 Si\n0.855457 0.233827 0.926462 Si\n0.355457 0.266172 0.073539 Si\n0.617766 0.007474 0.173263 Sb\n0.117766 0.492526 0.826737 Sb\n0.382233 0.507474 0.326737 Sb\n0.882233 0.992526 0.673263 Sb\n0.382233 0.992526 0.826737 Sb\n0.882233 0.507474 0.173263 Sb\n0.617766 0.492526 0.673263 Sb\n0.117766 0.007474 0.326737 Sb\n0.512885 0.119922 0.393655 Pt\n0.012886 0.380078 0.606345 Pt\n0.487114 0.619922 0.106345 Pt\n0.987114 0.880078 0.893655 Pt\n0.487114 0.880078 0.606345 Pt\n0.987114 0.619922 0.393655 Pt\n0.512885 0.380078 0.893655 Pt\n0.012886 0.119922 0.106345 Pt\n",
"nsites": 24,
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"elements": [
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],
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"density": 9.505437841751382,
"density_atomic": 0.04978676919913149,
"volume": 482.0557828126488,
"volume_molar": 12.095865742790666,
"formula_full": "Si8 Sb8 Pt8",
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"spacegroup": 61
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{
"id": "jvasp-49217",
"created_at": "2022-09-04T14:38:08.859889Z",
"updated_at": "2022-09-04T14:38:08.859909Z",
"structure_string": "Na6 B6 S12\n1.0\n8.342203 -0.051148 -3.516430\n-5.282836 6.456517 -3.516430\n-0.024429 -0.051148 9.053013\nNa B S\n6 6 12\ndirect\n0.711316 0.788684 0.250000 Na\n0.211316 0.750000 0.288683 Na\n0.250000 0.711316 0.788683 Na\n0.788683 0.250000 0.711316 Na\n0.288683 0.211316 0.749999 Na\n0.749999 0.288683 0.211316 Na\n0.868172 0.750000 0.631826 B\n0.749999 0.631827 0.868172 B\n0.631826 0.868173 0.749999 B\n0.131827 0.250000 0.368173 B\n0.250000 0.368173 0.131827 B\n0.368173 0.131827 0.250000 B\n0.250000 0.126326 0.373674 S\n0.373674 0.250000 0.126326 S\n0.873673 0.626326 0.749999 S\n0.749999 0.873674 0.626325 S\n0.985489 0.750000 0.514510 S\n0.514510 0.985490 0.749999 S\n0.014510 0.250000 0.485489 S\n0.250000 0.485490 0.014510 S\n0.626325 0.750000 0.873673 S\n0.126326 0.373674 0.250000 S\n0.749999 0.514510 0.985489 S\n0.485489 0.014510 0.250000 S\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.04977665258678411,
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"formula_full": "Na6 B6 S12",
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"spacegroup": 167
},
{
"id": "jvasp-21440",
"created_at": "2022-09-04T14:37:32.344630Z",
"updated_at": "2022-09-04T14:37:32.344661Z",
"structure_string": "Na4 Zr2 Si8 O22\n1.0\n7.487252 -0.021516 1.008284\n0.553374 7.466805 1.008284\n0.005744 0.005319 8.624547\nNa Zr Si O\n4 2 8 22\ndirect\n0.073526 0.926474 0.250000 Na\n0.926472 0.073527 0.750000 Na\n0.391318 0.608682 0.250000 Na\n0.608681 0.391318 0.750000 Na\n0.500000 -0.000000 -0.000000 Zr\n-0.000001 0.500000 0.500000 Zr\n0.804122 0.663526 0.139472 Si\n0.336473 0.195878 0.360527 Si\n0.733598 0.166400 0.429087 Si\n0.166400 0.733599 0.929087 Si\n0.266401 0.833600 0.570913 Si\n0.195877 0.336474 0.860527 Si\n0.833599 0.266401 0.070913 Si\n0.663525 0.804123 0.639473 Si\n0.755696 0.956361 0.504521 O\n0.245713 0.526090 0.917934 O\n0.473910 0.754286 0.582066 O\n0.043639 0.244303 0.995479 O\n0.204728 0.376194 0.351666 O\n0.840049 0.159951 0.250000 O\n0.623805 0.795272 0.148334 O\n0.795271 0.623806 0.648334 O\n0.376194 0.204728 0.851666 O\n0.108830 0.376343 0.697003 O\n0.623656 0.891170 0.802996 O\n0.891169 0.623657 0.302996 O\n0.244303 0.043639 0.495479 O\n0.376343 0.108830 0.197003 O\n0.715901 0.172887 0.965508 O\n0.172887 0.715903 0.465507 O\n0.284097 0.827113 0.034492 O\n0.754286 0.473910 0.082066 O\n0.526089 0.245714 0.417934 O\n0.159950 0.840050 0.750000 O\n0.827112 0.284098 0.534492 O\n0.956360 0.755697 0.004520 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Na-O-Si-Zr",
"density": 2.930926395454771,
"density_atomic": 0.07466017675755002,
"volume": 482.1847678837634,
"volume_molar": 8.066068179233197,
"formula_full": "Na4 Zr2 Si8 O22",
"formula_reduced": "Na2ZrSi4O11",
"formula_anonymous": "AB2C4D11",
"energy_above_hull": 2.766161411111111,
"spacegroup": 15
},
{
"id": "jvasp-105689",
"created_at": "2022-09-04T14:36:03.628344Z",
"updated_at": "2022-09-04T14:36:03.628362Z",
"structure_string": "Rb3 Sc1 I6\n1.0\n7.623026 -0.000000 4.401156\n2.541009 7.187058 4.401156\n0.000000 0.000000 8.802312\nRb Sc I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.770041 0.229960 0.229960 I\n0.229960 0.229960 0.770040 I\n0.229960 0.770040 0.770040 I\n0.229960 0.770040 0.229960 I\n0.770041 0.229960 0.770040 I\n0.770041 0.770040 0.229960 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"I"
],
"chemical_system": "I-Rb-Sc",
"density": 3.659482438821617,
"density_atomic": 0.020735986008281578,
"volume": 482.2534118226247,
"volume_molar": 29.041979279860943,
"formula_full": "Rb3 Sc1 I6",
"formula_reduced": "Rb3ScI6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}