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{
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"results": [
{
"id": "jvasp-119234",
"created_at": "2022-09-04T14:38:27.862440Z",
"updated_at": "2022-09-04T14:38:27.862457Z",
"structure_string": "Ca8 Cd4 N8\n1.0\n6.964192 -0.000000 -0.232897\n0.000000 7.480667 0.000000\n0.007284 0.000000 6.359194\nCa Cd N\n8 4 8\ndirect\n0.358608 0.359235 0.917008 Ca\n0.641391 0.859235 0.582991 Ca\n0.641391 0.640765 0.082991 Ca\n0.358608 0.140765 0.417008 Ca\n0.973909 0.139342 0.749078 Ca\n0.026090 0.639342 0.750920 Ca\n0.026090 0.860659 0.250921 Ca\n0.973909 0.360658 0.249079 Ca\n0.680075 0.088866 0.080830 Cd\n0.319925 0.588866 0.419170 Cd\n0.319924 0.911134 0.919169 Cd\n0.680074 0.411134 0.580829 Cd\n0.263333 0.866881 0.571623 N\n0.736666 0.366881 0.928376 N\n0.736666 0.133119 0.428376 N\n0.263333 0.633119 0.071623 N\n0.187322 0.362495 0.592912 N\n0.812677 0.862496 0.907086 N\n0.812677 0.637505 0.407087 N\n0.187322 0.137505 0.092913 N\n",
"nsites": 20,
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"N"
],
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"density": 4.422280036396913,
"density_atomic": 0.06036708807428821,
"volume": 331.30635646012684,
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"formula_full": "Ca8 Cd4 N8",
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"spacegroup": 14
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{
"id": "jvasp-88169",
"created_at": "2022-09-04T14:36:07.044580Z",
"updated_at": "2022-09-04T14:36:07.044596Z",
"structure_string": "Ca8 Cd4 Sb8\n1.0\n4.623669 -0.000000 0.000000\n-0.000000 7.254246 0.000000\n0.000000 0.000000 17.588269\nCa Cd Sb\n8 4 8\ndirect\n0.750000 0.277438 0.945863 Ca\n0.250000 0.222562 0.445863 Ca\n0.250000 0.037314 0.227324 Ca\n0.750000 0.462686 0.727324 Ca\n0.750000 0.777438 0.554137 Ca\n0.250000 0.722563 0.054137 Ca\n0.750000 0.962686 0.772676 Ca\n0.250000 0.537314 0.272676 Ca\n0.250000 0.637747 0.850024 Cd\n0.750000 0.862254 0.350024 Cd\n0.750000 0.362254 0.149976 Cd\n0.250000 0.137746 0.649976 Cd\n0.750000 0.757927 0.182950 Sb\n0.250000 0.242074 0.817050 Sb\n0.250000 0.742074 0.682951 Sb\n0.750000 0.262962 0.569054 Sb\n0.750000 0.257926 0.317050 Sb\n0.250000 0.737039 0.430946 Sb\n0.750000 0.762962 0.930946 Sb\n0.250000 0.237038 0.069054 Sb\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Cd",
"Sb"
],
"chemical_system": "Ca-Cd-Sb",
"density": 4.9099844280362674,
"density_atomic": 0.033902199979890225,
"volume": 589.9322171382213,
"volume_molar": 17.763274252326266,
"formula_full": "Ca8 Cd4 Sb8",
"formula_reduced": "Ca2CdSb2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0800243459999999,
"spacegroup": 62
},
{
"id": "jvasp-23901",
"created_at": "2022-09-04T14:37:40.646693Z",
"updated_at": "2022-09-04T14:37:40.646713Z",
"structure_string": "Ca8 Cl12 O2\n1.0\n4.521171 -7.830898 0.000000\n4.521171 7.830898 -0.000000\n0.000000 -0.000000 6.830670\nCa Cl O\n8 12 2\ndirect\n0.802138 0.197862 0.500527 Ca\n0.197862 0.395725 0.000527 Ca\n0.604275 0.802138 0.000527 Ca\n0.395725 0.197862 0.500527 Ca\n0.802138 0.604275 0.500527 Ca\n0.197862 0.802138 0.000527 Ca\n0.666667 0.333333 0.072033 Ca\n0.333333 0.666667 0.572033 Ca\n0.536066 0.463933 0.791557 Cl\n0.463933 0.927868 0.291557 Cl\n0.072132 0.536066 0.291557 Cl\n0.927868 0.463933 0.791557 Cl\n0.536066 0.072132 0.791557 Cl\n0.463933 0.536066 0.291557 Cl\n0.727070 0.863535 0.615261 Cl\n0.863535 0.727070 0.115261 Cl\n0.272930 0.136465 0.115261 Cl\n0.136465 0.272930 0.615261 Cl\n0.863535 0.136465 0.115261 Cl\n0.136465 0.863535 0.615261 Cl\n0.666667 0.333333 0.394441 O\n0.333333 0.666667 0.894441 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-O",
"density": 2.6711957556538444,
"density_atomic": 0.0454848618844314,
"volume": 483.677405812464,
"volume_molar": 13.239879182883183,
"formula_full": "Ca8 Cl12 O2",
"formula_reduced": "Ca4Cl6O",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 186
},
{
"id": "jvasp-21801",
"created_at": "2022-09-04T14:38:09.592906Z",
"updated_at": "2022-09-04T14:38:09.592933Z",
"structure_string": "Ca8 Cu4\n1.0\n4.170395 -0.000000 0.000000\n0.000000 5.963025 0.000000\n0.000000 0.000000 14.317352\nCa Cu\n8 4\ndirect\n0.749999 0.631120 0.665785 Ca\n0.250000 0.368880 0.334215 Ca\n0.749999 0.131120 0.834215 Ca\n0.250000 0.868881 0.165785 Ca\n0.749999 0.867876 0.407379 Ca\n0.250000 0.132125 0.592621 Ca\n0.749999 0.367875 0.092621 Ca\n0.250000 0.632126 0.907379 Ca\n0.749999 0.883733 0.017048 Cu\n0.250000 0.116268 0.982952 Cu\n0.749999 0.383733 0.482952 Cu\n0.250000 0.616268 0.517048 Cu\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Cu"
],
"chemical_system": "Ca-Cu",
"density": 2.6808059425067396,
"density_atomic": 0.03370347818735815,
"volume": 356.04633840139036,
"volume_molar": 17.868009724464716,
"formula_full": "Ca8 Cu4",
"formula_reduced": "Ca2Cu",
"formula_anonymous": "AB2",
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"spacegroup": 62
},
{
"id": "jvasp-22033",
"created_at": "2022-09-04T14:37:32.957517Z",
"updated_at": "2022-09-04T14:37:32.957541Z",
"structure_string": "Ca8 Ga16 S32\n1.0\n11.341124 0.015419 -3.149712\n-6.541787 9.264252 -3.149712\n-0.014293 -0.027637 11.761278\nCa Ga S\n8 16 32\ndirect\n0.875000 0.125000 0.250000 Ca\n0.125000 0.875000 0.750000 Ca\n0.375000 0.625000 0.250000 Ca\n0.625000 0.375000 0.750000 Ca\n0.622711 0.872711 0.745425 Ca\n0.127288 0.377288 0.754575 Ca\n0.377288 0.127288 0.254575 Ca\n0.872711 0.622712 0.245425 Ca\n0.886295 0.863063 0.998830 Ga\n0.531823 0.641004 0.999655 Ga\n0.358995 0.468177 0.500345 Ga\n0.641349 0.032168 0.500345 Ga\n0.468177 0.358995 0.000345 Ga\n0.358650 0.967832 0.499655 Ga\n0.641004 0.531823 0.499655 Ga\n0.032168 0.641349 0.000345 Ga\n0.387466 0.864234 0.001170 Ga\n0.863063 0.886296 0.498830 Ga\n0.135766 0.612534 0.498830 Ga\n0.113704 0.136936 0.001170 Ga\n0.612534 0.135766 0.998830 Ga\n0.136936 0.113704 0.501170 Ga\n0.967832 0.358650 0.999655 Ga\n0.864233 0.387466 0.501170 Ga\n0.087672 0.587345 0.672284 S\n0.084612 0.084939 0.672284 S\n0.412655 0.912328 0.827716 S\n0.915060 0.915387 0.827716 S\n0.815512 0.149330 0.997496 S\n0.084939 0.084612 0.172284 S\n0.151835 0.318016 0.502505 S\n0.850669 0.184488 0.502505 S\n0.681983 0.848165 0.997496 S\n0.184488 0.850670 0.002505 S\n0.848165 0.681983 0.497496 S\n0.149330 0.815512 0.497495 S\n0.318016 0.151835 0.002505 S\n0.159484 0.346509 0.002673 S\n0.343837 0.656811 0.497328 S\n0.653490 0.840516 0.497328 S\n0.343188 0.656162 0.002673 S\n0.587345 0.087672 0.172284 S\n0.840516 0.653490 0.997328 S\n0.346509 0.159484 0.502673 S\n0.656811 0.343837 0.997328 S\n0.585511 0.085177 0.673360 S\n0.411818 0.412150 0.826641 S\n0.914822 0.414489 0.826641 S\n0.587849 0.588182 0.673360 S\n0.414489 0.914822 0.326641 S\n0.588182 0.587849 0.173360 S\n0.085177 0.585511 0.173359 S\n0.412150 0.411818 0.326641 S\n0.912328 0.412655 0.327716 S\n0.656162 0.343189 0.502673 S\n0.915387 0.915060 0.327716 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"Ga",
"S"
],
"chemical_system": "Ca-Ga-S",
"density": 3.310859338095854,
"density_atomic": 0.04534648547106016,
"volume": 1234.9358372158488,
"volume_molar": 13.28028114514694,
"formula_full": "Ca8 Ga16 S32",
"formula_reduced": "Ca(GaS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.8458850099999999,
"spacegroup": 70
},
{
"id": "jvasp-9146",
"created_at": "2022-09-04T14:38:11.204073Z",
"updated_at": "2022-09-04T14:38:11.204105Z",
"structure_string": "Ca8 Ge4\n1.0\n4.829258 -0.000000 0.000000\n-0.000000 7.581280 0.000000\n0.000000 0.000000 8.990416\nCa Ge\n8 4\ndirect\n0.750000 0.345126 0.075646 Ca\n0.250000 0.654874 0.924354 Ca\n0.750000 0.845126 0.424354 Ca\n0.250000 0.154874 0.575646 Ca\n0.750000 0.480953 0.679081 Ca\n0.250000 0.519047 0.320919 Ca\n0.750000 0.980953 0.820919 Ca\n0.250000 0.019047 0.179081 Ca\n0.750000 0.747548 0.103293 Ge\n0.250000 0.252452 0.896708 Ge\n0.750000 0.247548 0.396707 Ge\n0.250000 0.752452 0.603293 Ge\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ca",
"Ge"
],
"chemical_system": "Ca-Ge",
"density": 3.0833181653815904,
"density_atomic": 0.03645679731055067,
"volume": 329.15672481540713,
"volume_molar": 16.518567741158055,
"formula_full": "Ca8 Ge4",
"formula_reduced": "Ca2Ge",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0292405555555556,
"spacegroup": 62
},
{
"id": "jvasp-57045",
"created_at": "2022-09-04T14:37:29.792264Z",
"updated_at": "2022-09-04T14:37:29.792290Z",
"structure_string": "Ca8 Ge4 O16\n1.0\n5.290384 0.000000 0.000000\n0.000000 6.805878 0.000000\n0.000000 0.000000 11.424455\nCa Ge O\n8 4 16\ndirect\n0.008630 0.750000 0.720360 Ca\n0.991370 0.250000 0.279640 Ca\n0.508629 0.250000 0.779641 Ca\n0.491370 0.750000 0.220360 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.069179 0.250000 0.596493 Ge\n0.569179 0.750000 0.903508 Ge\n0.930820 0.750000 0.403507 Ge\n0.430821 0.250000 0.096493 Ge\n0.285683 0.250000 0.952720 O\n0.218966 0.041992 0.664415 O\n0.718966 0.958008 0.835585 O\n0.214316 0.250000 0.452719 O\n0.234785 0.750000 0.907317 O\n0.781033 0.958008 0.335585 O\n0.265214 0.750000 0.407317 O\n0.781033 0.541992 0.335585 O\n0.281033 0.458008 0.164415 O\n0.714316 0.750000 0.047281 O\n0.734785 0.250000 0.592683 O\n0.718966 0.541992 0.835585 O\n0.281033 0.041992 0.164415 O\n0.785683 0.750000 0.547281 O\n0.218966 0.458008 0.664415 O\n0.765214 0.250000 0.092683 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-Ge-O",
"density": 3.500650056579847,
"density_atomic": 0.06806928423928456,
"volume": 411.34559167055954,
"volume_molar": 8.847075193019975,
"formula_full": "Ca8 Ge4 O16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 62
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{
"id": "jvasp-12592",
"created_at": "2022-09-04T14:38:14.507598Z",
"updated_at": "2022-09-04T14:38:14.507626Z",
"structure_string": "Ca8 H4 N4\n1.0\n6.158073 -0.000000 3.555365\n2.052691 5.805887 3.555365\n0.000000 0.000000 7.110731\nCa H N\n8 4 4\ndirect\n0.738532 0.738534 0.738532 Ca\n0.261467 0.261467 0.715599 Ca\n0.261466 0.715600 0.261466 Ca\n0.715599 0.261467 0.261466 Ca\n0.738533 0.284401 0.738533 Ca\n0.284400 0.738534 0.738532 Ca\n0.738532 0.738534 0.284400 Ca\n0.261467 0.261467 0.261466 Ca\n-0.000000 0.500000 -0.000000 H\n0.500000 0.000000 -0.000000 H\n-0.000000 -0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n0.500000 -0.000000 0.500000 N\n-0.000000 0.500000 0.500000 N\n0.500000 0.500000 -0.000001 N\n0.500000 0.500000 0.499999 N\n",
"nsites": 16,
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"elements": [
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"H",
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],
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"density": 2.4864768338766323,
"density_atomic": 0.06293501229059248,
"volume": 254.2305056861279,
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"formula_full": "Ca8 H4 N4",
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"formula_anonymous": "ABC2",
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"spacegroup": 227
},
{
"id": "jvasp-52461",
"created_at": "2022-09-04T14:37:43.999696Z",
"updated_at": "2022-09-04T14:37:43.999724Z",
"structure_string": "Ca8 Hf4 O16\n1.0\n5.648691 -0.000000 0.000000\n0.000000 5.778101 0.000000\n0.000000 0.000000 11.886154\nCa Hf O\n8 4 16\ndirect\n0.009575 0.055015 0.345203 Ca\n0.009575 0.444984 0.845203 Ca\n0.490425 0.555015 0.345203 Ca\n0.490425 0.944984 0.845203 Ca\n0.509575 0.055015 0.154797 Ca\n0.509575 0.444984 0.654797 Ca\n0.990425 0.555015 0.154797 Ca\n0.990425 0.944984 0.654797 Ca\n0.500000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.802280 0.699631 0.966195 O\n0.802280 0.800369 0.466195 O\n0.697719 0.199631 0.966195 O\n0.697719 0.300369 0.466195 O\n0.595516 0.458971 0.167784 O\n0.595516 0.041029 0.667784 O\n0.404483 0.958971 0.332216 O\n0.095516 0.041029 0.832216 O\n0.302280 0.699631 0.533804 O\n0.302280 0.800369 0.033804 O\n0.197719 0.199631 0.533804 O\n0.197719 0.300369 0.033804 O\n0.904483 0.958971 0.167784 O\n0.095516 0.458971 0.332216 O\n0.404483 0.541029 0.832216 O\n0.904483 0.541029 0.667784 O\n",
"nsites": 28,
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"elements": [
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"Hf",
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],
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"density": 5.524053088227974,
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"volume": 387.94869913918774,
"volume_molar": 8.343863120982427,
"formula_full": "Ca8 Hf4 O16",
"formula_reduced": "Ca2HfO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.8197368342857143,
"spacegroup": 61
},
{
"id": "jvasp-23465",
"created_at": "2022-09-04T14:37:43.258237Z",
"updated_at": "2022-09-04T14:37:43.258270Z",
"structure_string": "Ca8 In4\n1.0\n5.327489 -0.000000 0.000000\n0.000000 7.165567 0.000000\n0.000000 0.000000 9.858365\nCa In\n8 4\ndirect\n0.750000 0.967477 0.702586 Ca\n0.250000 0.032524 0.297414 Ca\n0.750000 0.467477 0.797415 Ca\n0.250000 0.532524 0.202586 Ca\n0.750000 0.825209 0.067564 Ca\n0.250000 0.174791 0.932437 Ca\n0.750000 0.325209 0.432436 Ca\n0.250000 0.674791 0.567564 Ca\n0.750000 0.776356 0.391061 In\n0.250000 0.223644 0.608939 In\n0.750000 0.276356 0.108939 In\n0.250000 0.723645 0.891061 In\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ca-In",
"density": 3.441183041250643,
"density_atomic": 0.03188623405556298,
"volume": 376.3379513268812,
"volume_molar": 18.88633430183756,
"formula_full": "Ca8 In4",
"formula_reduced": "Ca2In",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0334910256410256,
"spacegroup": 62
},
{
"id": "jvasp-57750",
"created_at": "2022-09-04T14:38:31.224354Z",
"updated_at": "2022-09-04T14:38:31.224382Z",
"structure_string": "Ca8 Ir2 O12\n1.0\n6.571305 0.017781 -0.101266\n-0.103113 6.570519 -0.101266\n0.017456 0.017781 6.572061\nCa Ir O\n8 2 12\ndirect\n0.612221 0.250000 0.887778 Ca\n0.112222 0.387779 0.750000 Ca\n0.750000 0.112221 0.387778 Ca\n0.387779 0.750000 0.112220 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.749999 Ca\n0.250001 0.887779 0.612220 Ca\n0.887779 0.612221 0.249999 Ca\n0.500000 0.500000 0.499999 Ir\n0.000000 0.000000 0.000000 Ir\n0.073049 0.944201 0.297641 O\n0.444201 0.573049 0.797641 O\n0.202358 0.555799 0.426951 O\n0.426951 0.202358 0.555799 O\n0.555799 0.426951 0.202357 O\n0.055800 0.702358 0.926951 O\n0.926951 0.055799 0.702357 O\n0.702358 0.926951 0.055798 O\n0.797642 0.444200 0.573048 O\n0.573049 0.797642 0.444200 O\n0.297642 0.073048 0.944200 O\n0.944200 0.297642 0.073048 O\n",
"nsites": 22,
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"elements": [
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"Ir",
"O"
],
"chemical_system": "Ca-Ir-O",
"density": 5.248783857672247,
"density_atomic": 0.07752026249283896,
"volume": 283.7967686452594,
"volume_molar": 7.768473127340486,
"formula_full": "Ca8 Ir2 O12",
"formula_reduced": "Ca4IrO6",
"formula_anonymous": "AB4C6",
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"spacegroup": 167
},
{
"id": "jvasp-97873",
"created_at": "2022-09-04T14:36:15.010579Z",
"updated_at": "2022-09-04T14:36:15.010614Z",
"structure_string": "Ca8 Mg4 Si8 O28\n1.0\n7.734508 0.000000 0.000000\n0.000000 8.243789 -3.863289\n0.000000 -0.049310 9.335910\nCa Mg Si O\n8 4 8 28\ndirect\n0.441402 0.715584 0.800044 Ca\n0.283248 0.454426 0.025557 Ca\n0.216752 0.954426 0.525557 Ca\n0.941402 0.784416 0.699956 Ca\n0.558598 0.284416 0.199956 Ca\n0.058598 0.215584 0.300044 Ca\n0.783249 0.045574 0.474443 Ca\n0.716752 0.545574 0.974442 Ca\n0.102959 0.824730 0.110799 Mg\n0.397041 0.324729 0.610799 Mg\n0.897041 0.175271 0.889201 Mg\n0.602959 0.675271 0.389201 Mg\n0.456728 0.875464 0.211975 Si\n0.769643 0.968263 0.081380 Si\n0.956728 0.624536 0.288025 Si\n0.230358 0.031737 0.918620 Si\n0.269643 0.531738 0.418620 Si\n0.043272 0.375464 0.711975 Si\n0.730358 0.468263 0.581380 Si\n0.543272 0.124536 0.788025 Si\n0.060560 0.632800 0.140035 O\n0.728122 0.296564 0.423796 O\n0.053200 0.198677 0.555734 O\n0.228122 0.203436 0.076204 O\n0.732466 0.042571 0.724583 O\n0.068111 0.497024 0.342017 O\n0.318040 0.363378 0.432438 O\n0.767534 0.542571 0.224583 O\n0.560560 0.867200 0.359965 O\n0.181960 0.863379 0.932438 O\n0.818040 0.136622 0.067562 O\n0.771879 0.796564 0.923796 O\n0.232466 0.457429 0.775417 O\n0.568111 0.002976 0.157983 O\n0.446800 0.698677 0.055734 O\n0.402896 0.535642 0.283270 O\n0.681960 0.636622 0.567562 O\n0.553200 0.301323 0.944266 O\n0.902896 0.964358 0.216730 O\n0.939441 0.367200 0.859965 O\n0.946800 0.801323 0.444266 O\n0.431889 -0.002976 0.842017 O\n0.271879 0.703436 0.576204 O\n0.931889 0.502976 0.657983 O\n0.439441 0.132800 0.640035 O\n0.267534 0.957429 0.275417 O\n0.097104 0.035642 0.783270 O\n0.597104 0.464358 0.716730 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ca-Mg-O-Si",
"density": 3.049574905333486,
"density_atomic": 0.08083534846158083,
"volume": 593.7996299083599,
"volume_molar": 7.449885321966769,
"formula_full": "Ca8 Mg4 Si8 O28",
"formula_reduced": "Ca2MgSi2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 1.9111351325,
"spacegroup": 14
}
]
}