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=-band_gap&page=5",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=3",
"results": [
{
"id": "mp-558430",
"created_at": "2022-09-04T14:40:13.747632Z",
"structure_string": "Ba1 B2 F8\n1.0\n2.555128 6.381384 0.000000\n-2.555128 6.381384 0.000000\n0.000000 1.821109 4.502096\nBa B F\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.347662 0.347662 0.708644 B\n0.652338 0.652338 0.291356 B\n0.612230 0.156536 0.532555 F\n0.770464 0.770464 0.149102 F\n0.156536 0.612230 0.532555 F\n0.399183 0.399183 0.926221 F\n0.843464 0.387770 0.467445 F\n0.387770 0.843464 0.467445 F\n0.229536 0.229536 0.850898 F\n0.600817 0.600817 0.073779 F\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ba",
"B",
"F"
],
"chemical_system": "B-Ba-F",
"density": 3.5168037399782146,
"density_atomic": 0.074923903849685,
"volume": 146.81562805468053,
"volume_molar": 8.037676162846282,
"formula_full": "Ba1 B2 F8",
"formula_reduced": "BaB2F8",
"formula_anonymous": "AB2C8",
"energy": -69.5573603,
"energy_per_atom": -6.323396390909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.8613603,
"band_gap": 8.0511,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002451,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.273000Z",
"spacegroup": 12
},
{
"id": "mp-24199",
"created_at": "2022-09-04T14:42:24.992410Z",
"structure_string": "Li1 H1 F2\n1.0\n4.524879 -1.516858 0.000000\n4.524879 1.516858 0.000000\n4.016388 0.000000 2.577598\nLi H F\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 H\n0.413848 0.413848 0.413848 F\n0.586152 0.586152 0.586152 F\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"H",
"F"
],
"chemical_system": "F-H-Li",
"density": 2.1562411515669577,
"density_atomic": 0.1130480076974274,
"volume": 35.38319764737461,
"volume_molar": 5.327064919284769,
"formula_full": "Li1 H1 F2",
"formula_reduced": "LiHF2",
"formula_anonymous": "ABC2",
"energy": -19.2869744,
"energy_per_atom": -4.8217436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.3629744,
"band_gap": 8.0448,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001528,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.980000Z",
"spacegroup": 166
},
{
"id": "mp-561543",
"created_at": "2022-09-04T14:46:05.599923Z",
"structure_string": "Be6 F12\n1.0\n-4.280430 4.280430 4.280430\n4.280430 -4.280430 4.280430\n4.280430 4.280430 -4.280430\nBe F\n6 12\ndirect\n0.250000 0.500000 0.750000 Be\n0.750000 0.250000 0.500000 Be\n0.500000 0.250000 0.750000 Be\n0.250000 0.750000 0.500000 Be\n0.750000 0.500000 0.250000 Be\n0.500000 0.750000 0.250000 Be\n0.291174 0.678861 0.678861 F\n0.000000 0.612313 0.321139 F\n0.708826 0.387687 0.387687 F\n0.612313 0.321139 0.000000 F\n0.678861 0.678861 0.291174 F\n0.321139 0.612313 0.000000 F\n0.321139 0.000000 0.612313 F\n0.612313 0.000000 0.321139 F\n0.678861 0.291174 0.678861 F\n0.387687 0.387687 0.708826 F\n0.387687 0.708826 0.387687 F\n0.000000 0.321139 0.612313 F\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Be",
"F"
],
"chemical_system": "Be-F",
"density": 1.4929974448624364,
"density_atomic": 0.05737864869937752,
"volume": 313.70554044078204,
"volume_molar": 10.495438454034788,
"formula_full": "Be6 F12",
"formula_reduced": "BeF2",
"formula_anonymous": "AB2",
"energy": -109.32206293,
"energy_per_atom": -6.073447940555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.77806293,
"band_gap": 8.0368,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.85e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.769000Z",
"spacegroup": 217
},
{
"id": "mp-555591",
"created_at": "2022-09-04T14:41:55.982903Z",
"structure_string": "Sr4 Li4 Al4 F24\n1.0\n10.267084 0.000000 0.000000\n0.000000 5.157171 0.000000\n0.000000 0.157789 8.505245\nSr Li Al F\n4 4 4 24\ndirect\n0.314351 0.330399 0.525360 Sr\n0.185649 0.330399 0.025360 Sr\n0.814351 0.669601 0.974640 Sr\n0.685649 0.669601 0.474640 Sr\n0.068643 0.744600 0.332177 Li\n0.431357 0.744600 0.832177 Li\n0.568643 0.255400 0.167823 Li\n0.931357 0.255400 0.667823 Li\n0.097049 0.774378 0.739204 Al\n0.902951 0.225622 0.260796 Al\n0.597049 0.225622 0.760796 Al\n0.402951 0.774378 0.239204 Al\n0.845981 0.917544 0.333099 F\n0.982527 0.524699 0.176110 F\n0.482527 0.475301 0.323890 F\n0.428992 0.105401 0.776179 F\n0.101781 0.640886 0.544927 F\n0.601781 0.359114 0.955073 F\n0.617103 0.119659 0.559459 F\n0.242489 0.605933 0.267656 F\n0.382897 0.880341 0.440541 F\n0.898219 0.359114 0.455073 F\n0.928992 0.894599 0.723821 F\n0.257511 0.605933 0.767656 F\n0.154019 0.082456 0.666901 F\n0.345981 0.082456 0.166901 F\n0.117103 0.880341 0.940541 F\n0.742489 0.394067 0.232344 F\n0.071008 0.105401 0.276179 F\n0.571008 0.894599 0.223821 F\n0.654019 0.917544 0.833099 F\n0.517473 0.524699 0.676110 F\n0.757511 0.394067 0.732344 F\n0.882897 0.119659 0.059459 F\n0.398219 0.640886 0.044927 F\n0.017473 0.475301 0.823890 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Al",
"F"
],
"chemical_system": "Al-F-Li-Sr",
"density": 3.473883895799458,
"density_atomic": 0.07993868971176304,
"volume": 450.34513487531643,
"volume_molar": 7.533449424445391,
"formula_full": "Sr4 Li4 Al4 F24",
"formula_reduced": "SrLiAlF6",
"formula_anonymous": "ABCD6",
"energy": -213.93607133,
"energy_per_atom": -5.942668648055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.84807133,
"band_gap": 8.0001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.124000Z",
"spacegroup": 14
},
{
"id": "mp-1205303",
"created_at": "2022-09-04T14:40:38.032464Z",
"structure_string": "Yb4 Be4 F16\n1.0\n-0.037056 0.000000 6.235258\n6.325007 0.000000 -1.595734\n0.000000 6.707574 0.000000\nYb Be F\n4 4 16\ndirect\n0.404874 0.220476 0.652972 Yb\n0.904874 0.720476 0.847028 Yb\n0.595126 0.779524 0.347028 Yb\n0.095126 0.279524 0.152972 Yb\n0.887557 0.198536 0.661793 Be\n0.387557 0.698536 0.838207 Be\n0.112443 0.801464 0.338207 Be\n0.612443 0.301464 0.161793 Be\n0.072150 0.250072 0.499762 F\n0.572150 0.750073 0.000238 F\n0.927850 0.749927 0.500238 F\n0.427850 0.249927 0.999762 F\n0.997297 0.111367 0.842212 F\n0.497297 0.611367 0.657788 F\n0.002703 0.888633 0.157788 F\n0.502703 0.388633 0.342212 F\n0.679689 0.020836 0.602435 F\n0.179689 0.520836 0.897565 F\n0.320311 0.979164 0.397565 F\n0.820311 0.479164 0.102435 F\n0.780489 0.382215 0.713239 F\n0.280489 0.882215 0.786761 F\n0.219511 0.617785 0.286761 F\n0.719511 0.117785 0.213239 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Yb",
"Be",
"F"
],
"chemical_system": "Be-F-Yb",
"density": 6.488982641788216,
"density_atomic": 0.0908619345690256,
"volume": 264.13701308294054,
"volume_molar": 6.62779280296429,
"formula_full": "Yb4 Be4 F16",
"formula_reduced": "YbBeF4",
"formula_anonymous": "ABC4",
"energy": -148.91297567,
"energy_per_atom": -6.204707319583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.52097567,
"band_gap": 7.9646,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.870000Z",
"spacegroup": 14
},
{
"id": "mp-556020",
"created_at": "2022-09-04T14:43:22.740710Z",
"structure_string": "Li12 Al4 F24\n1.0\n4.947448 0.000000 0.000000\n0.000000 8.350116 0.000000\n0.000000 0.000000 9.671277\nLi Al F\n12 4 24\ndirect\n0.992152 0.148749 0.125265 Li\n0.004818 0.455529 0.894359 Li\n0.992152 0.351251 0.625265 Li\n0.504818 0.544471 0.105641 Li\n0.997068 0.046701 0.854436 Li\n0.497068 0.953299 0.145564 Li\n0.492152 0.851251 0.874735 Li\n0.492152 0.648749 0.374735 Li\n0.504818 0.955529 0.605641 Li\n0.497068 0.546701 0.645564 Li\n0.004818 0.044471 0.394359 Li\n0.997068 0.453299 0.354436 Li\n0.000054 0.759829 0.127847 Al\n0.500054 0.240171 0.872153 Al\n0.500054 0.259829 0.372153 Al\n0.000054 0.740171 0.627847 Al\n0.301829 0.733572 0.735794 F\n0.361322 0.066961 0.776901 F\n0.691986 0.743247 0.524091 F\n0.648832 0.401999 0.970605 F\n0.148832 0.598001 0.029395 F\n0.825880 0.618758 0.244019 F\n0.691986 0.756753 0.024091 F\n0.648832 0.098001 0.470605 F\n0.191986 0.256753 0.475909 F\n0.325880 0.381242 0.755981 F\n0.168891 0.908674 0.013106 F\n0.148832 0.901999 0.529395 F\n0.168891 0.591326 0.513106 F\n0.361322 0.433039 0.276901 F\n0.301829 0.766428 0.235794 F\n0.861322 0.933039 0.223099 F\n0.668891 0.408674 0.486894 F\n0.325880 0.118758 0.255981 F\n0.861322 0.566961 0.723099 F\n0.191986 0.243247 0.975909 F\n0.801829 0.266428 0.264206 F\n0.668891 0.091326 0.986894 F\n0.801829 0.233572 0.764206 F\n0.825880 0.881242 0.744019 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Al",
"F"
],
"chemical_system": "Al-F-Li",
"density": 2.689778405121595,
"density_atomic": 0.10011575388196868,
"volume": 399.5375198108975,
"volume_molar": 6.015177958006284,
"formula_full": "Li12 Al4 F24",
"formula_reduced": "Li3AlF6",
"formula_anonymous": "AB3C6",
"energy": -222.84733139,
"energy_per_atom": -5.57118328475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.75933139,
"band_gap": 7.9508,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0063407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.275000Z",
"spacegroup": 33
},
{
"id": "mp-4929",
"created_at": "2022-09-04T14:39:28.157884Z",
"structure_string": "K4 B4 F16\n1.0\n5.584166 0.000000 0.000000\n0.000000 7.152743 0.000000\n0.000000 0.000000 8.787282\nK B F\n4 4 16\ndirect\n0.250000 0.339562 0.684456 K\n0.750000 0.660438 0.315544 K\n0.750000 0.839562 0.815544 K\n0.250000 0.160438 0.184456 K\n0.250000 0.688778 0.062603 B\n0.250000 0.811222 0.562603 B\n0.750000 0.188778 0.437397 B\n0.750000 0.311222 0.937397 B\n0.542641 0.304205 0.422889 F\n0.957359 0.195795 0.922889 F\n0.457359 0.804205 0.077111 F\n0.042641 0.695795 0.577111 F\n0.250000 0.602250 0.918777 F\n0.750000 0.397750 0.081223 F\n0.750000 0.102250 0.581223 F\n0.250000 0.897750 0.418777 F\n0.250000 0.554281 0.180659 F\n0.750000 0.445719 0.819341 F\n0.750000 0.054281 0.319341 F\n0.250000 0.945719 0.680659 F\n0.042641 0.804205 0.077111 F\n0.542641 0.195795 0.922889 F\n0.957359 0.304205 0.422889 F\n0.457359 0.695795 0.577111 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"B",
"F"
],
"chemical_system": "B-F-K",
"density": 2.382645119090398,
"density_atomic": 0.06837947101052892,
"volume": 350.9825338705023,
"volume_molar": 8.806942596956803,
"formula_full": "K4 B4 F16",
"formula_reduced": "KBF4",
"formula_anonymous": "ABC4",
"energy": -141.08181410999998,
"energy_per_atom": -5.878408921249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.68981411,
"band_gap": 7.9399,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000399,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.869000Z",
"spacegroup": 62
},
{
"id": "mp-468",
"created_at": "2022-09-04T14:45:15.796207Z",
"structure_string": "Al2 F6\n1.0\n4.449550 -2.517212 0.000000\n4.449550 2.517212 0.000000\n3.025505 0.000000 4.120822\nAl F\n2 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.750000 0.185778 0.314222 F\n0.314222 0.750000 0.185778 F\n0.814222 0.685778 0.250000 F\n0.685778 0.250000 0.814222 F\n0.250000 0.814222 0.685778 F\n0.185778 0.314222 0.750000 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 3.0212621562056503,
"density_atomic": 0.08666430350690407,
"volume": 92.31020935122018,
"volume_molar": 6.948813428726454,
"formula_full": "Al2 F6",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -49.92298349,
"energy_per_atom": -6.24037293625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.15098349,
"band_gap": 7.9054,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.069000Z",
"spacegroup": 167
},
{
"id": "mp-983357",
"created_at": "2022-09-04T14:40:21.207656Z",
"structure_string": "H6 F4\n1.0\n4.523586 0.000000 0.000000\n1.393641 4.369876 0.000000\n1.552701 1.129590 4.895759\nH F\n6 4\ndirect\n0.772466 0.325944 0.203084 H\n0.755460 0.810373 0.259591 H\n0.275147 0.708711 0.446321 H\n0.302592 0.721678 0.575149 H\n0.188237 0.245065 0.735979 H\n0.674627 0.223836 0.792146 H\n0.780473 0.542703 0.113035 F\n0.770714 0.971893 0.337738 F\n0.022815 0.244764 0.651597 F\n0.457482 0.205027 0.885352 F\n",
"nsites": 10,
"nelements": 2,
"elements": [
"H",
"F"
],
"chemical_system": "F-H",
"density": 1.4076976487377433,
"density_atomic": 0.1033303746813252,
"volume": 96.77696447768027,
"volume_molar": 5.828045024101105,
"formula_full": "H6 F4",
"formula_reduced": "H3F2",
"formula_anonymous": "A2B3",
"energy": -41.86200184,
"energy_per_atom": -4.186200184,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.01400183999999,
"band_gap": 7.903799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.53e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.561000Z",
"spacegroup": 1
},
{
"id": "mp-3700",
"created_at": "2022-09-04T14:46:10.920364Z",
"structure_string": "Li2 Y2 F8\n1.0\n-2.626733 2.626733 5.429683\n2.626733 -2.626733 5.429683\n2.626733 2.626733 -5.429683\nLi Y F\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Y\n0.136512 0.252529 0.551409 F\n0.335102 0.386512 0.383983 F\n0.048880 0.664898 0.051409 F\n0.747471 0.298880 0.883983 F\n0.414898 0.863488 0.116017 F\n0.613488 0.997471 0.948591 F\n0.701120 0.585102 0.448591 F\n0.002529 0.951120 0.616017 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Y",
"F"
],
"chemical_system": "F-Li-Y",
"density": 3.8083617975625175,
"density_atomic": 0.08007831372479442,
"volume": 149.85330536854792,
"volume_molar": 7.520314152338827,
"formula_full": "Li2 Y2 F8",
"formula_reduced": "LiYF4",
"formula_anonymous": "ABC4",
"energy": -80.52423141,
"energy_per_atom": -6.7103526175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.82823141,
"band_gap": 7.877800000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001567,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.486000Z",
"spacegroup": 88
},
{
"id": "mp-559400",
"created_at": "2022-09-04T14:39:17.659955Z",
"structure_string": "Be12 F24\n1.0\n6.145080 -6.586069 0.000000\n6.145080 6.586069 0.000000\n-0.913623 0.000000 8.961228\nBe F\n12 24\ndirect\n0.667005 0.126739 0.896682 Be\n0.873261 0.332995 0.103318 Be\n0.126739 0.896682 0.667005 Be\n0.103318 0.332995 0.873261 Be\n0.126739 0.667005 0.896682 Be\n0.332995 0.103318 0.873261 Be\n0.896682 0.667005 0.126739 Be\n0.103318 0.873261 0.332995 Be\n0.667005 0.896682 0.126739 Be\n0.332995 0.873261 0.103318 Be\n0.896682 0.126739 0.667005 Be\n0.873261 0.103318 0.332995 Be\n0.017941 0.017941 0.318597 F\n0.753106 0.753106 0.111830 F\n0.500000 0.852928 0.147072 F\n0.000000 0.734949 0.265051 F\n0.852928 0.147072 0.500000 F\n0.000000 0.265051 0.734949 F\n0.246894 0.246894 0.888170 F\n0.982059 0.681403 0.982059 F\n0.888170 0.246894 0.246894 F\n0.147072 0.852928 0.500000 F\n0.982059 0.982059 0.681403 F\n0.147072 0.500000 0.852928 F\n0.734949 0.000000 0.265051 F\n0.734949 0.265051 0.000000 F\n0.246894 0.888170 0.246894 F\n0.017941 0.318597 0.017941 F\n0.265051 0.734949 0.000000 F\n0.111830 0.753106 0.753106 F\n0.265051 0.000000 0.734949 F\n0.852928 0.500000 0.147072 F\n0.318597 0.017941 0.017941 F\n0.753106 0.111830 0.753106 F\n0.681403 0.982059 0.982059 F\n0.500000 0.147072 0.852928 F\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Be",
"F"
],
"chemical_system": "Be-F",
"density": 1.291397403102146,
"density_atomic": 0.049630786830123376,
"volume": 725.3562213958256,
"volume_molar": 12.133881295520517,
"formula_full": "Be12 F24",
"formula_reduced": "BeF2",
"formula_anonymous": "AB2",
"energy": -218.55672234,
"energy_per_atom": -6.071020065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.46872234,
"band_gap": 7.8758,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.633000Z",
"spacegroup": 166
},
{
"id": "mp-662570",
"created_at": "2022-09-04T14:42:54.794757Z",
"structure_string": "Ba8 B16 F64\n1.0\n16.594288 0.000000 0.000000\n0.000000 8.479062 0.000000\n0.000000 4.714102 9.932215\nBa B F\n8 16 64\ndirect\n0.904060 0.521311 0.736338 Ba\n0.157176 0.999453 0.725920 Ba\n0.342824 0.999453 0.225920 Ba\n0.657176 0.000547 0.774080 Ba\n0.595940 0.521311 0.236338 Ba\n0.842824 0.000547 0.274080 Ba\n0.095940 0.478689 0.263662 Ba\n0.404060 0.478689 0.763662 Ba\n0.754354 0.279052 0.934619 B\n0.008857 0.759943 0.437075 B\n0.491143 0.759943 0.937075 B\n0.237370 0.247098 0.929661 B\n0.254354 0.720948 0.565381 B\n0.245646 0.720948 0.065381 B\n0.262630 0.247098 0.429661 B\n0.508857 0.240057 0.062925 B\n0.507416 0.238916 0.575384 B\n0.745646 0.279052 0.434619 B\n0.492584 0.761084 0.424616 B\n0.737370 0.752902 0.570339 B\n0.992584 0.238916 0.075384 B\n0.007416 0.761084 0.924616 B\n0.991143 0.240057 0.562925 B\n0.762630 0.752902 0.070339 B\n0.570950 0.691247 0.932043 F\n0.438467 0.717416 0.855072 F\n0.684870 0.828125 0.078001 F\n0.000880 0.940335 0.391897 F\n0.192887 0.760684 0.636927 F\n0.762792 0.460218 0.890490 F\n0.519471 0.059268 0.615200 F\n0.287477 0.164433 0.566126 F\n0.929050 0.691247 0.432043 F\n0.750569 0.574526 0.112464 F\n0.070950 0.308753 0.567957 F\n0.557175 0.731136 0.351620 F\n0.329704 0.785801 0.592015 F\n0.262792 0.539782 0.609510 F\n0.992331 0.672795 0.064749 F\n0.317490 0.212571 0.345922 F\n0.466192 0.678611 0.073713 F\n0.579967 0.306966 0.607193 F\n0.499120 0.940335 0.891897 F\n0.429050 0.308753 0.067957 F\n0.480529 0.940732 0.384800 F\n0.807113 0.239316 0.363073 F\n0.170296 0.785801 0.092015 F\n0.492331 0.327205 0.435251 F\n0.315130 0.171875 0.921999 F\n0.007669 0.327205 0.935251 F\n0.815130 0.828125 0.578001 F\n0.761490 0.194341 0.575126 F\n0.238510 0.805659 0.424874 F\n0.442825 0.268864 0.648380 F\n0.561533 0.282584 0.144928 F\n0.250569 0.425474 0.387536 F\n0.237208 0.539782 0.109510 F\n0.980529 0.059268 0.115200 F\n0.212523 0.164433 0.066126 F\n0.670296 0.214199 0.407985 F\n0.420033 0.693034 0.392807 F\n0.500880 0.059665 0.108103 F\n0.019471 0.940732 0.884800 F\n0.057175 0.268864 0.148380 F\n0.261490 0.805659 0.924874 F\n0.182510 0.212571 0.845922 F\n0.920033 0.306966 0.107193 F\n0.817490 0.787429 0.154078 F\n0.692887 0.239316 0.863073 F\n0.682510 0.787429 0.654078 F\n0.999120 0.059665 0.608103 F\n0.938467 0.282584 0.644928 F\n0.942825 0.731136 0.851620 F\n0.079967 0.693034 0.892807 F\n0.533808 0.321389 0.926287 F\n0.033808 0.678611 0.573713 F\n0.061533 0.717416 0.355072 F\n0.184870 0.171875 0.421999 F\n0.712523 0.835567 0.433874 F\n0.307113 0.760684 0.136927 F\n0.738510 0.194341 0.075126 F\n0.249431 0.425474 0.887536 F\n0.737208 0.460218 0.390490 F\n0.787477 0.835567 0.933874 F\n0.507669 0.672795 0.564749 F\n0.966192 0.321389 0.426287 F\n0.829704 0.214199 0.907985 F\n0.749431 0.574526 0.612464 F\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ba",
"B",
"F"
],
"chemical_system": "B-Ba-F",
"density": 2.9556830483071663,
"density_atomic": 0.0629694827732644,
"volume": 1397.5023475556172,
"volume_molar": 9.563586192511783,
"formula_full": "Ba8 B16 F64",
"formula_reduced": "BaB2F8",
"formula_anonymous": "AB2C8",
"energy": -554.06787857,
"energy_per_atom": -6.2962258928409085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.49987857,
"band_gap": 7.8725,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.642000Z",
"spacegroup": 14
}
]
}