HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=51",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=49",
"results": [
{
"id": "mp-1191038",
"created_at": "2022-09-04T14:39:08.592414Z",
"structure_string": "La2 In4 Ni18\n1.0\n8.306290 0.000000 0.000000\n0.000000 8.306290 0.000000\n0.000000 0.000000 4.861072\nLa In Ni\n2 4 18\ndirect\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 La\n0.623317 0.123317 0.000000 In\n0.376683 0.876683 0.000000 In\n0.123317 0.376683 0.000000 In\n0.876683 0.623317 0.000000 In\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.709316 0.565370 0.500000 Ni\n0.290684 0.434630 0.500000 Ni\n0.209316 0.934630 0.500000 Ni\n0.790684 0.065370 0.500000 Ni\n0.434630 0.709316 0.500000 Ni\n0.565370 0.290684 0.500000 Ni\n0.065370 0.209316 0.500000 Ni\n0.934630 0.790684 0.500000 Ni\n0.823713 0.323713 0.750544 Ni\n0.176287 0.676287 0.750544 Ni\n0.323713 0.176287 0.750544 Ni\n0.676287 0.823713 0.750544 Ni\n0.176287 0.676287 0.249456 Ni\n0.823713 0.323713 0.249456 Ni\n0.676287 0.823713 0.249456 Ni\n0.323713 0.176287 0.249456 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"La",
"In",
"Ni"
],
"chemical_system": "In-La-Ni",
"density": 8.88013926092935,
"density_atomic": 0.07155912287523712,
"volume": 335.3870063757468,
"volume_molar": 8.415615672790686,
"formula_full": "La2 In4 Ni18",
"formula_reduced": "LaIn2Ni9",
"formula_anonymous": "AB2C9",
"energy": -129.88539003,
"energy_per_atom": -5.41189125125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.88539003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6496873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.429000Z",
"spacegroup": 127
},
{
"id": "mp-1225402",
"created_at": "2022-09-04T14:39:08.596489Z",
"structure_string": "Eu2 Co1 Si3\n1.0\n-2.003689 -3.470483 0.000000\n-4.006783 -0.000344 0.000000\n0.000000 0.000000 -8.774201\nEu Co Si\n2 1 3\ndirect\n0.999974 0.999987 0.010224 Eu\n0.999974 0.999987 0.489776 Eu\n0.666609 0.666718 0.250000 Co\n0.666546 0.666768 0.750000 Si\n0.333292 0.333310 0.250000 Si\n0.333405 0.333230 0.750000 Si\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Eu",
"Co",
"Si"
],
"chemical_system": "Co-Eu-Si",
"density": 6.085540541679378,
"density_atomic": 0.04917897300666388,
"volume": 122.00336105406237,
"volume_molar": 12.245356891011092,
"formula_full": "Eu2 Co1 Si3",
"formula_reduced": "Eu2CoSi3",
"formula_anonymous": "AB2C3",
"energy": -46.31327718,
"energy_per_atom": -7.71887953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.52627718,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8514067,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.737000Z",
"spacegroup": 187
},
{
"id": "mp-862733",
"created_at": "2022-09-04T14:39:08.606825Z",
"structure_string": "Pm2 Zn1 Si1\n1.0\n0.000000 3.618703 3.618703\n3.618703 0.000000 3.618703\n3.618703 3.618703 0.000000\nPm Zn Si\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Si\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Zn",
"Si"
],
"chemical_system": "Pm-Si-Zn",
"density": 6.7192286524672875,
"density_atomic": 0.04220570647846753,
"volume": 94.77391409241582,
"volume_molar": 14.268546276016894,
"formula_full": "Pm2 Zn1 Si1",
"formula_reduced": "Pm2ZnSi",
"formula_anonymous": "ABC2",
"energy": -17.89755536,
"energy_per_atom": -4.47438884,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.96855536,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.011955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.298000Z",
"spacegroup": 225
},
{
"id": "mp-1183887",
"created_at": "2022-09-04T14:39:08.617733Z",
"structure_string": "Eu2 Bi1 Au1\n1.0\n0.000000 3.907496 3.907496\n3.907496 0.000000 3.907496\n3.907496 3.907496 0.000000\nEu Bi Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Eu",
"Bi",
"Au"
],
"chemical_system": "Au-Bi-Eu",
"density": 9.878826047672352,
"density_atomic": 0.03352234329772314,
"volume": 119.32340064877513,
"volume_molar": 17.96455786671998,
"formula_full": "Eu2 Bi1 Au1",
"formula_reduced": "Eu2BiAu",
"formula_anonymous": "ABC2",
"energy": -31.11140137,
"energy_per_atom": -7.7778503425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.11140137,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9669186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.492000Z",
"spacegroup": 225
},
{
"id": "mp-1113539",
"created_at": "2022-09-04T14:39:08.618964Z",
"structure_string": "Cs2 Co1 Ag1 F6\n1.0\n6.325734 0.000000 0.000000\n3.162867 5.478246 0.000000\n3.162867 1.826082 5.164940\nCs Co Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Ag\n0.220418 0.779582 0.220418 F\n0.779582 0.779582 0.220418 F\n0.779582 0.220418 0.779582 F\n0.779582 0.220418 0.220418 F\n0.220418 0.779582 0.779582 F\n0.220418 0.220418 0.779582 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Co",
"Ag",
"F"
],
"chemical_system": "Ag-Co-Cs-F",
"density": 5.071111359856548,
"density_atomic": 0.0558704620807333,
"volume": 178.9854536293241,
"volume_molar": 10.778755957482426,
"formula_full": "Cs2 Co1 Ag1 F6",
"formula_reduced": "Cs2CoAgF6",
"formula_anonymous": "ABC2D6",
"energy": -46.46392641,
"energy_per_atom": -4.646392641,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.05392641,
"band_gap": 1.8768,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.021000Z",
"spacegroup": 225
},
{
"id": "mp-1105994",
"created_at": "2022-09-04T14:39:08.629807Z",
"structure_string": "Th8 Se12\n1.0\n11.405931 0.000000 0.000000\n0.000000 4.076032 0.000000\n0.000000 0.000000 11.356959\nTh Se\n8 12\ndirect\n0.479610 0.250000 0.185091 Th\n0.979610 0.250000 0.314909 Th\n0.520390 0.750000 0.814909 Th\n0.020390 0.750000 0.685091 Th\n0.699364 0.750000 0.486414 Th\n0.199364 0.750000 0.013586 Th\n0.300636 0.250000 0.513586 Th\n0.800636 0.250000 0.986414 Th\n0.551083 0.250000 0.620947 Se\n0.051083 0.250000 0.879053 Se\n0.448917 0.750000 0.379053 Se\n0.948917 0.750000 0.120947 Se\n0.623016 0.750000 0.056556 Se\n0.123016 0.750000 0.443444 Se\n0.376984 0.250000 0.943444 Se\n0.876984 0.250000 0.556556 Se\n0.720299 0.250000 0.293129 Se\n0.220299 0.250000 0.206871 Se\n0.279701 0.750000 0.706871 Se\n0.779701 0.750000 0.793129 Se\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Th",
"Se"
],
"chemical_system": "Se-Th",
"density": 8.817988698059938,
"density_atomic": 0.03787909661032521,
"volume": 527.9956965644301,
"volume_molar": 15.898322026926236,
"formula_full": "Th8 Se12",
"formula_reduced": "Th2Se3",
"formula_anonymous": "A2B3",
"energy": -140.98331911999998,
"energy_per_atom": -7.049165955999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.31931912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1753186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.655000Z",
"spacegroup": 62
},
{
"id": "mp-19326",
"created_at": "2022-09-04T14:39:08.631344Z",
"structure_string": "Mn4 O8\n1.0\n2.916331 0.000000 0.000000\n-0.000001 4.580966 0.000145\n0.000002 0.000300 9.434393\nMn O\n4 8\ndirect\n0.250000 0.021265 0.865014 Mn\n0.749999 0.978741 0.134992 Mn\n0.750000 0.521310 0.634968 Mn\n0.250001 0.478689 0.365024 Mn\n0.250000 0.712447 0.536930 O\n0.750000 0.212323 0.963052 O\n0.250000 0.787678 0.036953 O\n0.750000 0.287551 0.463066 O\n0.250000 0.191322 0.216310 O\n0.250000 0.308540 0.716248 O\n0.750000 0.691458 0.283752 O\n0.750000 0.808677 0.783692 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.581472862341572,
"density_atomic": 0.09520799083981822,
"volume": 126.03984071241757,
"volume_molar": 6.325247184484644,
"formula_full": "Mn4 O8",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy": -97.84824705,
"energy_per_atom": -8.1540205875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.68024705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.419000Z",
"spacegroup": 62
},
{
"id": "mp-1184633",
"created_at": "2022-09-04T14:39:08.632537Z",
"structure_string": "Hf3 Sn1\n1.0\n-2.162405 2.162405 4.717491\n2.162405 -2.162405 4.717491\n2.162405 2.162405 -4.717491\nHf Sn\n3 1\ndirect\n0.750000 0.250000 0.500000 Hf\n0.250000 0.750000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hf",
"Sn"
],
"chemical_system": "Hf-Sn",
"density": 12.311223469011015,
"density_atomic": 0.045333040254254796,
"volume": 88.23586456071793,
"volume_molar": 13.284219911623474,
"formula_full": "Hf3 Sn1",
"formula_reduced": "Hf3Sn",
"formula_anonymous": "AB3",
"energy": -34.84917223,
"energy_per_atom": -8.7122930575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.84917223,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.388000Z",
"spacegroup": 139
},
{
"id": "mp-1111264",
"created_at": "2022-09-04T14:39:08.640582Z",
"structure_string": "K2 Tl1 Ni1 F6\n1.0\n6.215026 0.000000 0.000000\n3.107513 5.382371 0.000000\n3.107513 1.794124 5.074548\nK Tl Ni F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ni\n0.222157 0.777843 0.222157 F\n0.777843 0.777843 0.222157 F\n0.777843 0.222157 0.777843 F\n0.777843 0.222157 0.222157 F\n0.222157 0.777843 0.777843 F\n0.222157 0.222157 0.777843 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"Ni",
"F"
],
"chemical_system": "F-K-Ni-Tl",
"density": 4.4534665527713155,
"density_atomic": 0.058909597512265474,
"volume": 169.75162659900903,
"volume_molar": 10.222681896181925,
"formula_full": "K2 Tl1 Ni1 F6",
"formula_reduced": "K2TlNiF6",
"formula_anonymous": "ABC2D6",
"energy": -46.59264566,
"energy_per_atom": -4.659264566,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.27964566,
"band_gap": 0.2858,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.146813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.331000Z",
"spacegroup": 225
},
{
"id": "mp-695285",
"created_at": "2022-09-04T14:39:08.641430Z",
"structure_string": "Sr2 Al2 Si10 N14 O4\n1.0\n7.110044 0.000000 0.000000\n0.000000 6.602517 0.000000\n0.000000 5.296278 8.125909\nSr Al Si N O\n2 2 10 14 4\ndirect\n0.304847 0.102828 0.048066 Sr\n0.695153 0.102828 0.548066 Sr\n0.509357 0.541876 0.687302 Al\n0.490643 0.541876 0.187302 Al\n0.853764 0.667934 0.533673 Si\n0.456410 0.965894 0.370204 Si\n0.146236 0.667934 0.033673 Si\n0.543590 0.965894 0.870204 Si\n0.940883 0.027601 0.924761 Si\n0.807617 0.539546 0.274379 Si\n0.143804 0.364847 0.445570 Si\n0.059117 0.027601 0.424761 Si\n0.192383 0.539546 0.774379 Si\n0.856196 0.364847 0.945570 Si\n0.400443 0.883631 0.569035 N\n0.599557 0.883631 0.069035 N\n0.801994 0.831653 0.106688 N\n0.239610 0.560681 0.237070 N\n0.072545 0.495920 0.950889 N\n0.198006 0.831653 0.606688 N\n0.760390 0.560681 0.737070 N\n0.749889 0.290504 0.142030 N\n0.551313 0.234959 0.200638 N\n0.927455 0.495920 0.450889 N\n0.250111 0.290504 0.642030 N\n0.448687 0.234959 0.700638 N\n0.112771 0.286164 0.758952 N\n0.887229 0.286164 0.258952 N\n0.622549 0.740218 0.444300 O\n0.377451 0.740218 0.944300 O\n0.770761 0.996844 0.806442 O\n0.229239 0.996844 0.306442 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sr",
"density": 3.352512080833964,
"density_atomic": 0.0838872982663511,
"volume": 381.4641866089976,
"volume_molar": 7.178846958307158,
"formula_full": "Sr2 Al2 Si10 N14 O4",
"formula_reduced": "SrAlSi5N7O2",
"formula_anonymous": "ABC2D5E7",
"energy": -226.58781628,
"energy_per_atom": -7.08086925875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.78581628,
"band_gap": 1.6285999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.030000Z",
"spacegroup": 7
},
{
"id": "mp-1093872",
"created_at": "2022-09-04T14:39:07.746326Z",
"structure_string": "Mn2 Si1 W1\n1.0\n-5.082613 5.170883 7.312711\n5.082613 -5.170883 7.312711\n5.082613 5.170883 -7.312711\nMn Si W\n2 1 1\ndirect\n0.000000 0.227464 0.227464 Mn\n0.000000 0.772536 0.772536 Mn\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Si",
"W"
],
"chemical_system": "Mn-Si-W",
"density": 0.6950997418291321,
"density_atomic": 0.005203191803969995,
"volume": 768.7588985184116,
"volume_molar": 115.73935743451075,
"formula_full": "Mn2 Si1 W1",
"formula_reduced": "Mn2SiW",
"formula_anonymous": "ABC2",
"energy": -22.6902931,
"energy_per_atom": -5.672573275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.6902931,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.4784007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.612000Z",
"spacegroup": 71
},
{
"id": "mp-541101",
"created_at": "2022-09-04T14:39:09.126978Z",
"structure_string": "Ho2 H36 C6 S6 O36 F18\n1.0\n6.853739 -11.871025 0.000000\n6.853739 11.871025 0.000000\n0.000000 0.000000 7.525894\nHo H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.250000 Ho\n0.666667 0.333333 0.750000 Ho\n0.099184 0.449165 0.355755 H\n0.650019 0.099184 0.855755 H\n0.449165 0.349981 0.855755 H\n0.550835 0.650019 0.355755 H\n0.349981 0.900816 0.355755 H\n0.900816 0.550835 0.855755 H\n0.900816 0.550835 0.644245 H\n0.349981 0.900816 0.144245 H\n0.550835 0.650019 0.144245 H\n0.449165 0.349981 0.644245 H\n0.650019 0.099184 0.644245 H\n0.099184 0.449165 0.144245 H\n0.362591 0.492110 0.448477 H\n0.870480 0.362591 0.948477 H\n0.492110 0.129520 0.948477 H\n0.507890 0.870480 0.448477 H\n0.129520 0.637409 0.448477 H\n0.637409 0.507890 0.948477 H\n0.637409 0.507890 0.551523 H\n0.129520 0.637409 0.051523 H\n0.507890 0.870480 0.051523 H\n0.492110 0.129520 0.551523 H\n0.870480 0.362591 0.551523 H\n0.362591 0.492110 0.051523 H\n0.279778 0.512860 0.567744 H\n0.766918 0.279778 0.067744 H\n0.512860 0.233082 0.067744 H\n0.487140 0.766918 0.567744 H\n0.233082 0.720222 0.567744 H\n0.720222 0.487140 0.067744 H\n0.720222 0.487140 0.432256 H\n0.233082 0.720222 0.932256 H\n0.487140 0.766918 0.932256 H\n0.512860 0.233082 0.432256 H\n0.766918 0.279778 0.432256 H\n0.279778 0.512860 0.932256 H\n0.231616 0.204793 0.250000 C\n0.026823 0.231616 0.750000 C\n0.204793 0.973177 0.750000 C\n0.795207 0.026823 0.250000 C\n0.973177 0.768384 0.250000 C\n0.768384 0.795207 0.750000 C\n0.383590 0.316604 0.250000 S\n0.066986 0.383590 0.750000 S\n0.316604 0.933014 0.750000 S\n0.683396 0.066986 0.250000 S\n0.933014 0.616410 0.250000 S\n0.616410 0.683396 0.750000 S\n0.143571 0.487817 0.250000 O\n0.655754 0.143571 0.750000 O\n0.487817 0.344246 0.750000 O\n0.512183 0.655754 0.250000 O\n0.344246 0.856429 0.250000 O\n0.856429 0.512183 0.750000 O\n0.337220 0.546522 0.473226 O\n0.790698 0.337220 0.973226 O\n0.546522 0.209302 0.973226 O\n0.453478 0.790698 0.473226 O\n0.209302 0.662780 0.473226 O\n0.662780 0.453478 0.973226 O\n0.662780 0.453478 0.526774 O\n0.209302 0.662780 0.026774 O\n0.453478 0.790698 0.026774 O\n0.546522 0.209302 0.526774 O\n0.790698 0.337220 0.526774 O\n0.337220 0.546522 0.026774 O\n0.443692 0.252991 0.250000 O\n0.190701 0.443692 0.750000 O\n0.252991 0.809299 0.750000 O\n0.747009 0.190701 0.250000 O\n0.809299 0.556308 0.250000 O\n0.556308 0.747009 0.750000 O\n0.397415 0.379350 0.414410 O\n0.018065 0.397415 0.914410 O\n0.379350 0.981935 0.914410 O\n0.620650 0.018065 0.414410 O\n0.981935 0.602585 0.414410 O\n0.602585 0.620650 0.914410 O\n0.602585 0.620650 0.585590 O\n0.981935 0.602585 0.085590 O\n0.620650 0.018065 0.085590 O\n0.379350 0.981935 0.585590 O\n0.018065 0.397415 0.585590 O\n0.397415 0.379350 0.085590 O\n0.166634 0.253401 0.250000 F\n0.913232 0.166634 0.750000 F\n0.253401 0.086768 0.750000 F\n0.746599 0.913232 0.250000 F\n0.086768 0.833366 0.250000 F\n0.833366 0.746599 0.750000 F\n0.207601 0.139305 0.395866 F\n0.068297 0.207601 0.895866 F\n0.139305 0.931703 0.895866 F\n0.860695 0.068297 0.395866 F\n0.931703 0.792399 0.395866 F\n0.792399 0.860695 0.895866 F\n0.792399 0.860695 0.604134 F\n0.931703 0.792399 0.104134 F\n0.860695 0.068297 0.104134 F\n0.139305 0.931703 0.604134 F\n0.068297 0.207601 0.604134 F\n0.207601 0.139305 0.104134 F\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Ho",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Ho-O-S",
"density": 2.099764313662595,
"density_atomic": 0.08492380903171255,
"volume": 1224.627123839487,
"volume_molar": 7.091227806033983,
"formula_full": "Ho2 H36 C6 S6 O36 F18",
"formula_reduced": "HoH18C3S3(O2F)9",
"formula_anonymous": "AB3C3D9E18F18",
"energy": -596.98466125,
"energy_per_atom": -5.740237127403846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.93666125,
"band_gap": 5.9498,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.237000Z",
"spacegroup": 176
}
]
}