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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=669",
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"results": [
{
"id": "jvasp-12961",
"created_at": "2022-09-04T14:36:51.880415Z",
"updated_at": "2022-09-04T14:36:51.880445Z",
"structure_string": "Hg4 P6 Cl2\n1.0\n5.949765 0.034833 -0.575766\n-0.750904 5.902292 -0.575766\n0.037260 0.042551 7.765586\nHg P Cl\n4 6 2\ndirect\n0.852518 0.587635 0.659303 Hg\n0.412364 0.147481 0.840697 Hg\n0.587636 0.852518 0.159303 Hg\n0.147482 0.412364 0.340696 Hg\n0.944127 0.822044 0.022604 P\n0.177955 0.055872 0.477395 P\n0.055873 0.177955 0.977396 P\n0.804884 0.195114 0.750000 P\n0.195115 0.804884 0.250000 P\n0.822045 0.944126 0.522604 P\n0.371020 0.628979 0.750000 Cl\n0.628980 0.371020 0.250000 Cl\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cl-Hg-P",
"density": 6.437395369329215,
"density_atomic": 0.04392399655351262,
"volume": 273.1991836257522,
"volume_molar": 13.710366160928057,
"formula_full": "Hg4 P6 Cl2",
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"formula_anonymous": "AB2C3",
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"spacegroup": 15
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{
"id": "jvasp-12680",
"created_at": "2022-09-04T14:36:52.325445Z",
"updated_at": "2022-09-04T14:36:52.325458Z",
"structure_string": "Ti2 Si4 O12\n1.0\n6.327398 0.018657 -1.655214\n-0.245640 6.322655 1.655214\n-0.000164 0.000158 5.354514\nTi Si O\n2 4 12\ndirect\n0.893116 0.893116 0.250000 Ti\n0.106885 0.106885 0.749999 Ti\n0.785688 0.382612 0.246804 Si\n0.617389 0.214313 0.746804 Si\n0.382612 0.785689 0.253195 Si\n0.214313 0.617389 0.753195 Si\n0.954207 0.186633 0.365390 O\n0.813369 0.045794 0.865390 O\n0.898745 0.619134 0.222070 O\n0.045794 0.813369 0.634609 O\n0.649848 0.366557 0.953125 O\n0.350154 0.633444 0.046874 O\n0.619134 0.898745 0.277929 O\n0.366557 0.649847 0.546874 O\n0.101256 0.380867 0.777929 O\n0.186632 0.954207 0.134609 O\n0.380867 0.101256 0.722070 O\n0.633444 0.350154 0.453125 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "O-Si-Ti",
"density": 3.100959189202729,
"density_atomic": 0.08402040579701794,
"volume": 214.23367132367332,
"volume_molar": 7.167474023570756,
"formula_full": "Ti2 Si4 O12",
"formula_reduced": "Ti(SiO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.89488517037037,
"spacegroup": 15
},
{
"id": "jvasp-55320",
"created_at": "2022-09-04T14:36:51.936999Z",
"updated_at": "2022-09-04T14:36:51.937023Z",
"structure_string": "Ca2 Fe2 Si4 O12\n1.0\n5.114136 -0.137438 1.070761\n1.258324 6.546833 0.619812\n-0.183744 0.182021 6.690417\nCa Fe Si O\n2 2 4 12\ndirect\n0.750001 0.303227 0.696772 Ca\n0.250000 0.696772 0.303228 Ca\n0.750000 0.918229 0.081771 Fe\n0.250001 0.081771 0.918230 Fe\n0.268240 0.192788 0.385828 Si\n0.768240 0.385828 0.192788 Si\n0.731761 0.807211 0.614172 Si\n0.231761 0.614171 0.807212 Si\n-0.014338 0.624947 0.672269 O\n0.014339 0.375052 0.327732 O\n0.828933 0.886565 0.382224 O\n0.671067 0.617775 0.113434 O\n0.846388 0.217208 0.027503 O\n0.328934 0.382224 0.886566 O\n0.514339 0.327731 0.375052 O\n0.153613 0.782791 0.972497 O\n0.346388 0.027503 0.217208 O\n0.653613 0.972496 0.782792 O\n0.171068 0.113434 0.617776 O\n0.485662 0.672268 0.624948 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Si",
"O"
],
"chemical_system": "Ca-Fe-O-Si",
"density": 3.6435445424745194,
"density_atomic": 0.08844331786999425,
"volume": 226.13353367632206,
"volume_molar": 6.809039851775059,
"formula_full": "Ca2 Fe2 Si4 O12",
"formula_reduced": "CaFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.573399412,
"spacegroup": 15
},
{
"id": "jvasp-50492",
"created_at": "2022-09-04T14:36:52.199453Z",
"updated_at": "2022-09-04T14:36:52.199478Z",
"structure_string": "Sr4 Ca2 I12\n1.0\n-7.708696 0.003332 -0.001621\n-0.003429 -8.381447 -0.462686\n3.852972 3.049779 12.039046\nSr Ca I\n4 2 12\ndirect\n0.629598 0.811851 0.652340 Sr\n0.025768 0.311841 0.652339 Sr\n0.976929 0.688813 0.347046 Sr\n0.373119 0.188788 0.347032 Sr\n0.333957 0.750327 -0.000316 Ca\n0.668745 0.250336 -0.000312 Ca\n0.069416 0.352404 0.174337 I\n0.107938 0.852414 0.174341 I\n0.737755 0.476276 0.468003 I\n0.733259 0.976278 0.468010 I\n0.269463 0.024373 0.531373 I\n0.933284 0.648241 0.825059 I\n0.894799 0.148218 0.825044 I\n0.567295 0.565277 0.165000 I\n0.435400 0.435385 0.834375 I\n0.401969 0.935397 0.834372 I\n0.264935 0.524372 0.531378 I\n0.600738 0.065271 0.164998 I\n",
"nsites": 18,
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"elements": [
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"Ca",
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],
"chemical_system": "Ca-I-Sr",
"density": 4.2297757616255165,
"density_atomic": 0.02347089439971944,
"volume": 766.9072892345833,
"volume_molar": 25.657909142448297,
"formula_full": "Sr4 Ca2 I12",
"formula_reduced": "Sr2CaI6",
"formula_anonymous": "AB2C6",
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"spacegroup": 15
},
{
"id": "jvasp-13035",
"created_at": "2022-09-04T14:36:52.299642Z",
"updated_at": "2022-09-04T14:36:52.299661Z",
"structure_string": "Li4 Cr2 Cl8\n1.0\n6.287718 0.023143 -3.360052\n-1.807133 6.022474 -3.360052\n0.032247 0.043511 7.378325\nLi Cr Cl\n4 2 8\ndirect\n0.106790 0.893209 0.750000 Li\n0.893210 0.106789 0.250000 Li\n0.500000 0.499999 0.000000 Li\n0.500000 0.499999 0.500000 Li\n0.500000 -0.000000 0.500000 Cr\n0.000000 0.500000 -0.000000 Cr\n0.278838 0.252882 0.526641 Cl\n0.731436 0.234012 0.489119 Cl\n0.765988 0.268564 0.010881 Cl\n0.268565 0.765987 0.510880 Cl\n0.234013 0.731435 0.989119 Cl\n0.721163 0.747117 0.473358 Cl\n0.252882 0.278838 0.026641 Cl\n0.747119 0.721161 0.973358 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Cr",
"Cl"
],
"chemical_system": "Cl-Cr-Li",
"density": 2.4499216949474567,
"density_atomic": 0.04972620896294511,
"volume": 281.5416717255179,
"volume_molar": 12.110596978119863,
"formula_full": "Li4 Cr2 Cl8",
"formula_reduced": "Li2CrCl4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.8550762385714289,
"spacegroup": 15
},
{
"id": "jvasp-9399",
"created_at": "2022-09-04T14:36:52.309221Z",
"updated_at": "2022-09-04T14:36:52.309247Z",
"structure_string": "Nb4 Sn2 O12\n1.0\n4.764743 -0.000000 -1.370584\n-0.027964 5.656103 -0.097215\n0.011007 -0.032508 9.005712\nNb Sn O\n4 2 12\ndirect\n0.929271 0.675535 0.339383 Nb\n0.589890 0.824464 0.660619 Nb\n0.070730 0.324464 0.660618 Nb\n0.410111 0.175536 0.339382 Nb\n0.231793 0.750000 0.000001 Sn\n0.768207 0.250000 0.000000 Sn\n0.398621 0.570060 0.716192 O\n0.682430 0.929939 0.283809 O\n0.152879 0.092559 0.144502 O\n0.718611 0.148058 0.561356 O\n0.991623 0.592559 0.144503 O\n0.317571 0.070060 0.716192 O\n0.601379 0.429939 0.283808 O\n0.842744 0.648058 0.561356 O\n0.281390 0.851941 0.438645 O\n0.157256 0.351941 0.438645 O\n0.847122 0.907440 0.855499 O\n0.008378 0.407440 0.855498 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Sn",
"O"
],
"chemical_system": "Nb-O-Sn",
"density": 5.479034691164926,
"density_atomic": 0.07414368475023461,
"volume": 242.771856573301,
"volume_molar": 8.122257182505276,
"formula_full": "Nb4 Sn2 O12",
"formula_reduced": "Nb2SnO6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 3.1247868333333337,
"spacegroup": 15
},
{
"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,
"nelements": 3,
"elements": [
"Tl",
"Sn",
"S"
],
"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",
"energy_above_hull": 1.1354087333333336,
"spacegroup": 15
},
{
"id": "jvasp-32119",
"created_at": "2022-09-04T14:36:52.527552Z",
"updated_at": "2022-09-04T14:36:52.527572Z",
"structure_string": "H8 W2 N2 Cl12\n1.0\n0.000000 6.229761 0.000000\n-6.013017 3.114881 -0.038922\n-2.383704 -0.000000 11.922336\nH W N Cl\n8 2 2 12\ndirect\n0.013406 0.982593 0.820579 H\n0.884275 0.857370 0.754354 H\n0.004000 0.982593 0.320579 H\n0.258355 0.857370 0.254354 H\n0.741645 0.142629 0.745646 H\n0.996000 0.017407 0.679422 H\n0.115725 0.142630 0.245646 H\n0.986594 0.017407 0.179422 H\n0.000000 0.500000 0.500000 W\n0.500000 0.500000 0.000000 W\n0.090593 -0.000000 0.250000 N\n0.909407 -0.000001 0.750000 N\n0.312589 0.164894 0.603288 Cl\n0.477482 0.835105 0.896713 Cl\n0.687411 0.835105 0.396712 Cl\n0.208257 0.700209 0.534361 Cl\n0.802695 0.576268 0.663872 Cl\n0.378965 0.423731 0.836128 Cl\n0.091533 0.700209 0.034360 Cl\n0.908467 0.299791 0.965640 Cl\n0.621035 0.576268 0.163872 Cl\n0.197305 0.423732 0.336128 Cl\n0.791743 0.299792 0.465640 Cl\n0.522518 0.164895 0.103288 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
"H",
"W",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-W",
"density": 3.0790576312549383,
"density_atomic": 0.0536691079416664,
"volume": 447.1846266959736,
"volume_molar": 11.220869865296693,
"formula_full": "H8 W2 N2 Cl12",
"formula_reduced": "H4WNCl6",
"formula_anonymous": "ABC4D6",
"energy_above_hull": 2.3743039712500003,
"spacegroup": 15
},
{
"id": "jvasp-12963",
"created_at": "2022-09-04T14:36:53.202813Z",
"updated_at": "2022-09-04T14:36:53.202833Z",
"structure_string": "Hg4 As6 Br2\n1.0\n6.233987 0.043849 -0.651640\n-0.900097 6.168821 -0.651640\n0.024339 0.028349 8.287390\nHg As Br\n4 6 2\ndirect\n0.843601 0.590747 0.647369 Hg\n0.409253 0.156399 0.852631 Hg\n0.590747 0.843601 0.147369 Hg\n0.156399 0.409253 0.352631 Hg\n0.938552 0.806712 0.010925 As\n0.193288 0.061448 0.489075 As\n0.061448 0.193288 0.989075 As\n0.791617 0.208383 0.750000 As\n0.208383 0.791617 0.250000 As\n0.806712 0.938552 0.510924 As\n0.362989 0.637011 0.750000 Br\n0.637011 0.362989 0.250000 Br\n",
"nsites": 12,
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"elements": [
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"As",
"Br"
],
"chemical_system": "As-Br-Hg",
"density": 7.342566792445346,
"density_atomic": 0.0375870618005627,
"volume": 319.2587934559001,
"volume_molar": 16.02184494215998,
"formula_full": "Hg4 As6 Br2",
"formula_reduced": "Hg2As3Br",
"formula_anonymous": "AB2C3",
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"spacegroup": 15
},
{
"id": "jvasp-33781",
"created_at": "2022-09-04T14:36:53.490297Z",
"updated_at": "2022-09-04T14:36:53.490315Z",
"structure_string": "Sb2 H8 N2 Cl12\n1.0\n0.000000 6.239849 -0.000000\n-6.014454 3.119925 -0.119419\n-2.197555 -0.000000 11.723951\nSb H N Cl\n2 8 2 12\ndirect\n0.000000 0.500000 0.500000 Sb\n0.500001 0.500000 -0.000000 Sb\n0.029156 0.947261 0.820019 H\n0.877260 0.867166 0.733777 H\n0.023583 0.947260 0.320020 H\n0.255575 0.867166 0.233777 H\n0.744426 0.132834 0.766223 H\n0.976418 0.052740 0.679980 H\n0.122741 0.132834 0.266223 H\n-0.029156 0.052740 0.179979 H\n0.093709 0.000000 0.250000 N\n0.906291 0.000001 0.750000 N\n0.313194 0.155314 0.610113 Cl\n0.468508 0.844687 0.889887 Cl\n0.686807 0.844687 0.389887 Cl\n0.216143 0.705842 0.533468 Cl\n0.791025 0.593931 0.671405 Cl\n0.384955 0.406070 0.828595 Cl\n0.078016 0.705841 0.033468 Cl\n0.921984 0.294159 0.966532 Cl\n0.615045 0.593930 0.171405 Cl\n0.208975 0.406070 0.328595 Cl\n0.783858 0.294158 0.466532 Cl\n0.531493 0.155313 0.110113 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Sb",
"density": 2.6509460622414696,
"density_atomic": 0.05434425503819978,
"volume": 441.6290182491207,
"volume_molar": 11.081467131653389,
"formula_full": "Sb2 H8 N2 Cl12",
"formula_reduced": "SbH4NCl6",
"formula_anonymous": "ABC4D6",
"energy_above_hull": 1.7404753129166668,
"spacegroup": 15
},
{
"id": "jvasp-4143",
"created_at": "2022-09-04T14:36:53.914773Z",
"updated_at": "2022-09-04T14:36:53.914796Z",
"structure_string": "K2 Bi2 O4\n1.0\n4.888108 -0.147543 -2.518863\n-1.144040 4.754634 -2.518863\n-0.043149 -0.053094 6.617429\nK Bi O\n2 2 4\ndirect\n0.378604 0.621397 0.750001 K\n0.621396 0.378604 0.250001 K\n0.141902 0.858098 0.250000 Bi\n0.858098 0.141903 0.750001 Bi\n0.098577 0.454320 0.221304 O\n0.545680 0.901422 0.278697 O\n0.454320 0.098578 0.721305 O\n0.901423 0.545681 0.778697 O\n",
"nsites": 8,
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"elements": [
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"O"
],
"chemical_system": "Bi-K-O",
"density": 6.146146012174273,
"density_atomic": 0.05286102086689153,
"volume": 151.34024785757862,
"volume_molar": 11.392403440645337,
"formula_full": "K2 Bi2 O4",
"formula_reduced": "KBiO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.8108023249999999,
"spacegroup": 15
},
{
"id": "jvasp-55528",
"created_at": "2022-09-04T14:36:54.390253Z",
"updated_at": "2022-09-04T14:36:54.390282Z",
"structure_string": "Ce2 B6 O12\n1.0\n5.689142 -0.016672 2.953521\n-0.167438 5.686702 2.953521\n-0.012716 -0.013057 6.431869\nCe B O\n2 6 12\ndirect\n0.801170 0.198829 0.750000 Ce\n0.198829 0.801170 0.250000 Ce\n0.792357 0.657450 0.916973 B\n0.342549 0.207641 0.583028 B\n0.220628 0.779371 0.750001 B\n0.657450 0.792358 0.416973 B\n0.779371 0.220629 0.250000 B\n0.207641 0.342549 0.083028 B\n0.218387 0.994384 0.785789 O\n0.786496 0.612260 0.500266 O\n0.387739 0.213503 0.999735 O\n0.789731 0.414336 0.009076 O\n0.585664 0.210268 0.490925 O\n0.210268 0.585664 0.990925 O\n0.414335 0.789731 0.509076 O\n0.781612 0.005615 0.214212 O\n0.994384 0.218388 0.285789 O\n0.612260 0.786497 0.000266 O\n0.005614 0.781612 0.714212 O\n0.213503 0.387740 0.499735 O\n",
"nsites": 20,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Ce-O",
"density": 4.277325579605199,
"density_atomic": 0.09591918806143296,
"volume": 208.50885421580804,
"volume_molar": 6.278348348969579,
"formula_full": "Ce2 B6 O12",
"formula_reduced": "Ce(BO2)3",
"formula_anonymous": "AB3C6",
"energy_above_hull": 3.313356425,
"spacegroup": 15
}
]
}