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=-elements&page=10185",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=10183",
"results": [
{
"id": "mp-557810",
"created_at": "2022-09-04T14:39:19.179727Z",
"structure_string": "Ba4 H24 F32\n1.0\n3.948864 -6.839633 0.000000\n3.948864 6.839633 0.000000\n0.000000 0.000000 12.768276\nBa H F\n4 24 32\ndirect\n0.666667 0.333333 0.563060 Ba\n0.333333 0.666667 0.063060 Ba\n0.333333 0.666667 0.436940 Ba\n0.666667 0.333333 0.936940 Ba\n0.610199 0.722795 0.665023 H\n0.112595 0.389801 0.834977 H\n0.829299 0.000000 0.000000 H\n0.887405 0.277205 0.165023 H\n0.028547 0.709162 0.250000 H\n0.290838 0.319384 0.250000 H\n0.722795 0.610199 0.165023 H\n0.277205 0.887405 0.834977 H\n0.389801 0.112595 0.334977 H\n0.277205 0.887405 0.665023 H\n0.680616 0.971453 0.250000 H\n0.170701 0.170701 0.000000 H\n0.000000 0.829299 0.000000 H\n0.610199 0.722795 0.834977 H\n0.971453 0.680616 0.750000 H\n0.319384 0.290838 0.750000 H\n0.887405 0.277205 0.334977 H\n0.829299 0.000000 0.500000 H\n0.170701 0.170701 0.500000 H\n0.389801 0.112595 0.165023 H\n0.709162 0.028547 0.750000 H\n0.112595 0.389801 0.665023 H\n0.722795 0.610199 0.334977 H\n0.000000 0.829299 0.500000 H\n0.670813 0.840996 0.750000 F\n0.440218 0.068006 0.103796 F\n0.736487 0.168731 0.750000 F\n0.440218 0.068006 0.396204 F\n0.627788 0.559782 0.396204 F\n0.159004 0.829817 0.750000 F\n0.931994 0.372212 0.103796 F\n0.931994 0.372212 0.396204 F\n0.831269 0.567756 0.750000 F\n0.068006 0.440218 0.603796 F\n0.170183 0.329187 0.750000 F\n0.168731 0.736487 0.250000 F\n0.559782 0.627788 0.896204 F\n0.000000 0.700894 0.500000 F\n0.263513 0.432244 0.250000 F\n0.299106 0.299106 0.500000 F\n0.372212 0.931994 0.603796 F\n0.329187 0.170183 0.250000 F\n0.299106 0.299106 0.000000 F\n0.559782 0.627788 0.603796 F\n0.000000 0.000000 0.500000 F\n0.700894 0.000000 0.000000 F\n0.068006 0.440218 0.896204 F\n0.000000 0.700894 0.000000 F\n0.829817 0.159004 0.250000 F\n0.372212 0.931994 0.896204 F\n0.627788 0.559782 0.103796 F\n0.840996 0.670813 0.250000 F\n0.567756 0.831269 0.250000 F\n0.432244 0.263513 0.750000 F\n0.700894 0.000000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ba",
"H",
"F"
],
"chemical_system": "Ba-F-H",
"density": 2.8444367296968482,
"density_atomic": 0.08699294172728225,
"volume": 689.7111283820757,
"volume_molar": 6.92256249809215,
"formula_full": "Ba4 H24 F32",
"formula_reduced": "BaH6F8",
"formula_anonymous": "AB6C8",
"energy": -290.1007364,
"energy_per_atom": -4.835012273333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.3167364,
"band_gap": 7.4867,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001325,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.800000Z",
"spacegroup": 190
},
{
"id": "mp-23861",
"created_at": "2022-09-04T14:40:03.962487Z",
"structure_string": "Ba2 H2 Cl2\n1.0\n4.435320 0.000000 0.000000\n0.000000 4.435320 0.000000\n0.000000 0.000000 7.314739\nBa H Cl\n2 2 2\ndirect\n0.000000 0.500000 0.792142 Ba\n0.500000 0.000000 0.207858 Ba\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.500000 0.000000 0.653016 Cl\n0.000000 0.500000 0.346984 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"H",
"Cl"
],
"chemical_system": "Ba-Cl-H",
"density": 4.010975195912121,
"density_atomic": 0.04169677807849964,
"volume": 143.89601011148187,
"volume_molar": 14.442700461562119,
"formula_full": "Ba2 H2 Cl2",
"formula_reduced": "BaHCl",
"formula_anonymous": "ABC",
"energy": -25.332217869999997,
"energy_per_atom": -4.222036311666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.74621787,
"band_gap": 3.4827000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001519,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.199000Z",
"spacegroup": 129
},
{
"id": "mp-1214843",
"created_at": "2022-09-04T14:40:58.322139Z",
"structure_string": "Ba4 H8 Cl8\n1.0\n8.595961 0.000000 0.000000\n0.000000 7.162235 0.000000\n0.000000 7.017863 8.093723\nBa H Cl\n4 8 8\ndirect\n0.248960 0.844273 0.153822 Ba\n0.751040 0.155727 0.846178 Ba\n0.748960 0.155727 0.346178 Ba\n0.251040 0.844273 0.653822 Ba\n0.887403 0.612728 0.021127 H\n0.112597 0.387272 0.978873 H\n0.387403 0.387272 0.478873 H\n0.612597 0.612728 0.521127 H\n0.391833 0.656287 0.999600 H\n0.608167 0.343713 0.000400 H\n0.891833 0.343713 0.500400 H\n0.108167 0.656287 0.499600 H\n0.921244 0.040241 0.148888 Cl\n0.078756 0.959759 0.851112 Cl\n0.421244 0.959759 0.351112 Cl\n0.578756 0.040241 0.648888 Cl\n0.583868 0.666883 0.146684 Cl\n0.416132 0.333117 0.853316 Cl\n0.083868 0.333117 0.353316 Cl\n0.916132 0.666883 0.646684 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"H",
"Cl"
],
"chemical_system": "Ba-Cl-H",
"density": 2.802537547323181,
"density_atomic": 0.04013642213218397,
"volume": 498.30051951647954,
"volume_molar": 15.004179346546836,
"formula_full": "Ba4 H8 Cl8",
"formula_reduced": "Ba(HCl)2",
"formula_anonymous": "AB2C2",
"energy": -65.81801014,
"energy_per_atom": -3.290900507,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.90601014,
"band_gap": 1.1066,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9995238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.888000Z",
"spacegroup": 14
},
{
"id": "mp-1214876",
"created_at": "2022-09-04T14:43:22.437729Z",
"structure_string": "Ba2 H1 Cl2\n1.0\n6.347578 0.000000 0.000000\n0.000000 6.347578 0.000000\n0.000000 0.000000 14.234827\nBa H Cl\n2 1 2\ndirect\n0.500000 0.500000 0.177800 Ba\n0.500000 0.500000 0.822200 Ba\n0.500000 0.500000 0.000000 H\n0.500000 0.500000 0.631853 Cl\n0.500000 0.500000 0.368147 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"H",
"Cl"
],
"chemical_system": "Ba-Cl-H",
"density": 1.0033886784867634,
"density_atomic": 0.008717695960171398,
"volume": 573.5460404725671,
"volume_molar": 69.07949976132913,
"formula_full": "Ba2 H1 Cl2",
"formula_reduced": "Ba2HCl2",
"formula_anonymous": "AB2C2",
"energy": -15.58941665,
"energy_per_atom": -3.11788333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.36141665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0368255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.235000Z",
"spacegroup": 123
},
{
"id": "mp-1214688",
"created_at": "2022-09-04T14:43:54.528834Z",
"structure_string": "Ba2 H1 Br2\n1.0\n6.288942 0.000000 0.000000\n0.000000 6.288942 0.000000\n0.000000 0.000000 15.096980\nBa H Br\n2 1 2\ndirect\n0.500000 0.500000 0.165858 Ba\n0.500000 0.500000 0.834142 Ba\n0.500000 0.500000 0.000000 H\n0.500000 0.500000 0.643926 Br\n0.500000 0.500000 0.356074 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"H",
"Br"
],
"chemical_system": "Ba-Br-H",
"density": 1.2110498504421439,
"density_atomic": 0.008373841681540501,
"volume": 597.0975079481286,
"volume_molar": 71.91610480617697,
"formula_full": "Ba2 H1 Br2",
"formula_reduced": "Ba2HBr2",
"formula_anonymous": "AB2C2",
"energy": -14.334653799999998,
"energy_per_atom": -2.86693076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.2666538,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.830000Z",
"spacegroup": 123
},
{
"id": "mp-24424",
"created_at": "2022-09-04T14:39:35.714120Z",
"structure_string": "Ba2 H2 Br2\n1.0\n4.586028 0.000000 0.000000\n0.000000 4.586028 0.000000\n0.000000 0.000000 7.463733\nBa H Br\n2 2 2\ndirect\n0.500000 0.000000 0.806726 Ba\n0.000000 0.500000 0.193274 Ba\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.659158 Br\n0.500000 0.000000 0.340842 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"H",
"Br"
],
"chemical_system": "Ba-Br-H",
"density": 4.617233497270195,
"density_atomic": 0.038222734291080994,
"volume": 156.97464117317367,
"volume_molar": 15.755389748255723,
"formula_full": "Ba2 H2 Br2",
"formula_reduced": "BaHBr",
"formula_anonymous": "ABC",
"energy": -23.87615615,
"energy_per_atom": -3.9793593583333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.45015615,
"band_gap": 3.2113,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013218,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.573000Z",
"spacegroup": 129
},
{
"id": "mp-17885",
"created_at": "2022-09-04T14:48:03.337658Z",
"structure_string": "Ba8 Ge8 Te20\n1.0\n9.364862 0.000000 0.000000\n0.000000 10.100318 0.000000\n0.000000 0.000000 13.619469\nBa Ge Te\n8 8 20\ndirect\n0.603423 0.919533 0.334292 Ba\n0.396577 0.419533 0.665708 Ba\n0.896577 0.919533 0.834292 Ba\n0.103423 0.419533 0.165708 Ba\n0.560121 0.436589 0.318098 Ba\n0.439879 0.936589 0.681902 Ba\n0.939879 0.436589 0.818098 Ba\n0.060121 0.936589 0.181902 Ba\n0.178445 0.730069 0.522328 Ge\n0.821555 0.230069 0.477672 Ge\n0.321555 0.730069 0.022328 Ge\n0.678445 0.230069 0.977672 Ge\n0.024423 0.563247 0.435054 Ge\n0.975577 0.063247 0.564946 Ge\n0.475577 0.563247 0.935054 Ge\n0.524423 0.063247 0.064946 Ge\n0.201229 0.364315 0.417001 Te\n0.798771 0.864315 0.582999 Te\n0.298771 0.364315 0.917001 Te\n0.701229 0.864315 0.082999 Te\n0.177886 0.973369 0.446482 Te\n0.822114 0.473369 0.553518 Te\n0.322114 0.973369 0.946482 Te\n0.677886 0.473369 0.053518 Te\n0.875955 0.656759 0.286583 Te\n0.124045 0.156759 0.713417 Te\n0.624045 0.656759 0.786583 Te\n0.375955 0.156759 0.213417 Te\n0.157619 0.701739 0.714815 Te\n0.842381 0.201739 0.285185 Te\n0.342381 0.701739 0.214815 Te\n0.657619 0.201739 0.785185 Te\n0.453476 0.681880 0.495394 Te\n0.546524 0.181880 0.504606 Te\n0.046524 0.681880 0.995394 Te\n0.953476 0.181880 0.004606 Te\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"Te"
],
"chemical_system": "Ba-Ge-Te",
"density": 5.454702368459805,
"density_atomic": 0.027945114657729135,
"volume": 1288.2394808869758,
"volume_molar": 21.54988746247416,
"formula_full": "Ba8 Ge8 Te20",
"formula_reduced": "Ba2Ge2Te5",
"formula_anonymous": "A2B2C5",
"energy": -154.33358223,
"energy_per_atom": -4.287043950833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.89358223,
"band_gap": 0.7633999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040846,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.035000Z",
"spacegroup": 33
},
{
"id": "mp-11902",
"created_at": "2022-09-04T14:45:35.662600Z",
"structure_string": "Ba4 Ge2 Se8\n1.0\n7.180042 0.000000 0.000000\n0.000000 7.218775 0.000000\n0.000000 2.941666 8.784710\nBa Ge Se\n4 2 8\ndirect\n0.250000 0.274028 0.929344 Ba\n0.750000 0.725972 0.070656 Ba\n0.250000 0.221233 0.450289 Ba\n0.750000 0.778767 0.549711 Ba\n0.750000 0.211900 0.707069 Ge\n0.250000 0.788100 0.292931 Ge\n0.008617 0.996134 0.768165 Se\n0.508617 0.003866 0.231835 Se\n0.991383 0.003866 0.231835 Se\n0.491383 0.996134 0.768165 Se\n0.750000 0.373582 0.438888 Se\n0.250000 0.626418 0.561112 Se\n0.750000 0.411881 0.869324 Se\n0.250000 0.588119 0.130676 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"Se"
],
"chemical_system": "Ba-Ge-Se",
"density": 4.836848327794362,
"density_atomic": 0.03074752166586247,
"volume": 455.3212500226821,
"volume_molar": 19.585776133255315,
"formula_full": "Ba4 Ge2 Se8",
"formula_reduced": "Ba2GeSe4",
"formula_anonymous": "AB2C4",
"energy": -67.61554427,
"energy_per_atom": -4.829681733571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.83954427,
"band_gap": 1.4121,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.308000Z",
"spacegroup": 11
},
{
"id": "mp-18335",
"created_at": "2022-09-04T14:43:35.348080Z",
"structure_string": "Ba8 Ge8 Se20\n1.0\n9.249144 0.000000 0.000000\n0.000000 9.403980 0.000000\n0.000000 0.000000 12.849941\nBa Ge Se\n8 8 20\ndirect\n0.495973 0.876538 0.178193 Ba\n0.504027 0.376538 0.321807 Ba\n0.995973 0.123462 0.821807 Ba\n0.004027 0.623462 0.678193 Ba\n0.504027 0.123462 0.821807 Ba\n0.495973 0.623462 0.678193 Ba\n0.004027 0.876538 0.178193 Ba\n0.995973 0.376538 0.321807 Ba\n0.750000 0.974281 0.536219 Ge\n0.250000 0.025719 0.463781 Ge\n0.750000 0.525719 0.036219 Ge\n0.250000 0.474281 0.963781 Ge\n0.250000 0.816627 0.903810 Ge\n0.750000 0.316627 0.596190 Ge\n0.750000 0.183373 0.096190 Ge\n0.250000 0.683373 0.403810 Ge\n0.250000 0.117850 0.282814 Se\n0.750000 0.617850 0.217186 Se\n0.750000 0.882150 0.717186 Se\n0.250000 0.382150 0.782814 Se\n0.750000 0.524540 0.493743 Se\n0.750000 0.975460 0.993743 Se\n0.250000 0.024540 0.006257 Se\n0.250000 0.475460 0.506257 Se\n0.250000 0.615743 0.224586 Se\n0.750000 0.115743 0.275414 Se\n0.750000 0.384257 0.775414 Se\n0.250000 0.884257 0.724586 Se\n0.042913 0.827462 0.441755 Se\n0.957087 0.327462 0.058245 Se\n0.542913 0.172538 0.558245 Se\n0.457087 0.672538 0.941755 Se\n0.957087 0.172538 0.558245 Se\n0.042913 0.672538 0.941755 Se\n0.457087 0.827462 0.441755 Se\n0.542913 0.327462 0.058245 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"Se"
],
"chemical_system": "Ba-Ge-Se",
"density": 4.84184137992417,
"density_atomic": 0.03220980750013528,
"volume": 1117.6720009844455,
"volume_molar": 18.696605870664413,
"formula_full": "Ba8 Ge8 Se20",
"formula_reduced": "Ba2Ge2Se5",
"formula_anonymous": "A2B2C5",
"energy": -172.17079631999997,
"energy_per_atom": -4.782522119999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.73079632,
"band_gap": 1.2308,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003322,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.624000Z",
"spacegroup": 62
},
{
"id": "mp-1200759",
"created_at": "2022-09-04T14:46:59.016551Z",
"structure_string": "Ba12 Ge4 S20\n1.0\n8.742500 0.000000 0.000000\n0.000000 9.668421 0.000000\n0.000000 0.000000 12.210125\nBa Ge S\n12 4 20\ndirect\n0.922642 0.518861 0.318441 Ba\n0.577358 0.981139 0.818441 Ba\n0.077358 0.018861 0.681559 Ba\n0.422642 0.481139 0.181559 Ba\n0.077358 0.481139 0.681559 Ba\n0.422642 0.018861 0.181559 Ba\n0.922642 0.981139 0.318441 Ba\n0.577358 0.518861 0.818441 Ba\n0.388037 0.750000 0.479797 Ba\n0.111963 0.750000 0.979797 Ba\n0.611963 0.250000 0.520203 Ba\n0.888037 0.250000 0.020203 Ba\n0.693617 0.750000 0.099721 Ge\n0.806383 0.750000 0.599721 Ge\n0.306383 0.250000 0.900279 Ge\n0.193617 0.250000 0.400279 Ge\n0.820173 0.559559 0.056803 S\n0.679827 0.940441 0.556803 S\n0.179827 0.059559 0.943197 S\n0.320173 0.440441 0.443197 S\n0.179827 0.440441 0.943197 S\n0.320173 0.059559 0.443197 S\n0.820173 0.940441 0.056803 S\n0.679827 0.559559 0.556803 S\n0.480178 0.750000 0.002172 S\n0.019822 0.750000 0.502172 S\n0.519822 0.250000 0.997828 S\n0.980178 0.250000 0.497828 S\n0.650005 0.750000 0.279990 S\n0.849995 0.750000 0.779990 S\n0.349995 0.250000 0.720010 S\n0.150005 0.250000 0.220010 S\n0.181011 0.750000 0.233478 S\n0.318989 0.750000 0.733478 S\n0.818989 0.250000 0.766522 S\n0.681011 0.250000 0.266522 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"S"
],
"chemical_system": "Ba-Ge-S",
"density": 4.150698025031976,
"density_atomic": 0.034881182286379334,
"volume": 1032.075108705749,
"volume_molar": 17.264726609773113,
"formula_full": "Ba12 Ge4 S20",
"formula_reduced": "Ba3GeS5",
"formula_anonymous": "AB3C5",
"energy": -191.29973572,
"energy_per_atom": -5.313881547777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.23973572,
"band_gap": 2.0632,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053307,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.083000Z",
"spacegroup": 62
},
{
"id": "mp-28710",
"created_at": "2022-09-04T14:46:16.710001Z",
"structure_string": "Ba4 Ge8 S20\n1.0\n0.000000 7.612783 7.612783\n7.612783 0.000000 7.612783\n7.612783 7.612783 0.000000\nBa Ge S\n4 8 20\ndirect\n0.125000 0.125000 0.625000 Ba\n0.125000 0.625000 0.125000 Ba\n0.625000 0.125000 0.125000 Ba\n0.125000 0.125000 0.125000 Ba\n0.417001 0.417001 0.417001 Ge\n0.501004 0.832999 0.832999 Ge\n0.832999 0.832999 0.501004 Ge\n0.832999 0.501004 0.832999 Ge\n0.417001 0.417001 0.748996 Ge\n0.417001 0.748996 0.417001 Ge\n0.748996 0.417001 0.417001 Ge\n0.832999 0.832999 0.832999 Ge\n0.923037 0.576963 0.576963 S\n0.673037 0.326963 0.326963 S\n0.576963 0.923037 0.576963 S\n0.576963 0.576963 0.923037 S\n0.923037 0.923037 0.576963 S\n0.923037 0.576963 0.923037 S\n0.326963 0.673037 0.673037 S\n0.673037 0.673037 0.326963 S\n0.326963 0.326963 0.673037 S\n0.326963 0.673037 0.326963 S\n0.673037 0.326963 0.673037 S\n0.576963 0.923037 0.923037 S\n0.915558 0.915558 0.915558 S\n0.996674 0.334442 0.334442 S\n0.334442 0.996674 0.334442 S\n0.334442 0.334442 0.996674 S\n0.915558 0.253326 0.915558 S\n0.915558 0.915558 0.253326 S\n0.253326 0.915558 0.915558 S\n0.334442 0.334442 0.334442 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"S"
],
"chemical_system": "Ba-Ge-S",
"density": 3.334155101494977,
"density_atomic": 0.03626516276776323,
"volume": 882.389531929673,
"volume_molar": 16.60585614509689,
"formula_full": "Ba4 Ge8 S20",
"formula_reduced": "BaGe2S5",
"formula_anonymous": "AB2C5",
"energy": -164.08098381,
"energy_per_atom": -5.1275307440625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.02098381,
"band_gap": 2.1915000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.95e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.314000Z",
"spacegroup": 227
},
{
"id": "mp-540805",
"created_at": "2022-09-04T14:46:18.619586Z",
"structure_string": "Ba8 Ge4 S16\n1.0\n6.901672 0.000000 0.000000\n0.000000 9.094944 0.000000\n0.000000 0.000000 12.590504\nBa Ge S\n8 4 16\ndirect\n0.750000 0.873308 0.080537 Ba\n0.250000 0.126692 0.919463 Ba\n0.750000 0.373308 0.419463 Ba\n0.250000 0.626692 0.580537 Ba\n0.750000 0.521374 0.830763 Ba\n0.250000 0.478626 0.169237 Ba\n0.750000 0.021374 0.669237 Ba\n0.250000 0.978626 0.330763 Ba\n0.750000 0.271054 0.071794 Ge\n0.250000 0.728946 0.928206 Ge\n0.750000 0.771054 0.428206 Ge\n0.250000 0.228946 0.571794 Ge\n0.750000 0.512968 0.094462 S\n0.250000 0.487032 0.905538 S\n0.750000 0.012968 0.405538 S\n0.250000 0.987032 0.594462 S\n0.750000 0.192669 0.903210 S\n0.250000 0.807331 0.096790 S\n0.750000 0.692669 0.596790 S\n0.250000 0.307331 0.403210 S\n0.485942 0.170880 0.140569 S\n0.985942 0.829120 0.859431 S\n0.014058 0.670880 0.359431 S\n0.514058 0.329120 0.640569 S\n0.514058 0.829120 0.859431 S\n0.014058 0.170880 0.140569 S\n0.985942 0.329120 0.640569 S\n0.485942 0.670880 0.359431 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"S"
],
"chemical_system": "Ba-Ge-S",
"density": 3.996791263433962,
"density_atomic": 0.035429136774243856,
"volume": 790.3099694022276,
"volume_molar": 16.997706713469675,
"formula_full": "Ba8 Ge4 S16",
"formula_reduced": "Ba2GeS4",
"formula_anonymous": "AB2C4",
"energy": -148.17068238,
"energy_per_atom": -5.291810085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.12268238,
"band_gap": 2.2853,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018716,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.496000Z",
"spacegroup": 62
}
]
}