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{
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"nsites": 320,
"nelements": 4,
"elements": [
"Rb",
"Sc",
"As",
"O"
],
"chemical_system": "As-O-Rb-Sc",
"density": 3.984567263377137,
"density_atomic": 0.06289209674707927,
"volume": 5088.079688086737,
"volume_molar": 9.575353774923508,
"formula_full": "Rb48 Sc32 As48 O192",
"formula_reduced": "Rb3Sc2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -2214.04470676,
"energy_per_atom": -6.918889708625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2082.14070676,
"band_gap": 3.8362,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.901000Z",
"spacegroup": 205
},
{
"id": "mp-1201857",
"created_at": "2022-09-04T14:41:54.578635Z",
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"nsites": 432,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.8916568044365205,
"density_atomic": 0.08310124212152224,
"volume": 5198.478253408887,
"volume_molar": 7.246751800885942,
"formula_full": "Si48 H288 C96",
"formula_reduced": "Si(H3C)2",
"formula_anonymous": "AB2C6",
"energy": -2203.71775876,
"energy_per_atom": -5.101198515648148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2203.71775876,
"band_gap": 3.6216,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054911,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.331000Z",
"spacegroup": 14
},
{
"id": "mp-1198351",
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"nelements": 3,
"elements": [
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"chemical_system": "La-Mo-O",
"density": 4.741511513388746,
"density_atomic": 0.0665106875443036,
"volume": 3788.8647569932223,
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"formula_reduced": "La2Mo4O15",
"formula_anonymous": "A2B4C15",
"energy": -2159.7580705,
"energy_per_atom": -8.570468533730159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1882.4020705,
"band_gap": 2.5836,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.358000Z",
"spacegroup": 14
},
{
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"nsites": 404,
"nelements": 5,
"elements": [
"K",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O-Si",
"density": 0.9585240483246951,
"density_atomic": 0.08395227003388586,
"volume": 4812.258201439133,
"volume_molar": 7.173291154091805,
"formula_full": "K4 Si28 H248 C100 O24",
"formula_reduced": "KSi7H62C25O6",
"formula_anonymous": "AB6C7D25E62",
"energy": -2146.41745175,
"energy_per_atom": -5.312914484529703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2129.92945175,
"band_gap": 0.9692,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:25.181000Z",
"spacegroup": 14
},
{
"id": "mp-1195007",
"created_at": "2022-09-04T14:44:28.099220Z",
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"nsites": 328,
"nelements": 7,
"elements": [
"Al",
"Zn",
"B",
"H",
"C",
"N",
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],
"chemical_system": "Al-B-C-H-N-O-Zn",
"density": 1.7887418798798134,
"density_atomic": 0.10352011691638087,
"volume": 3168.4662824032976,
"volume_molar": 5.817362788398344,
"formula_full": "Al8 Zn8 B40 H128 C32 N32 O80",
"formula_reduced": "AlZnB5H16C4(N2O5)2",
"formula_anonymous": "ABC4D4E5F10G16",
"energy": -2140.4298663,
"energy_per_atom": -6.5257008118902435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2073.9178663,
"band_gap": 4.4958,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002151,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.668000Z",
"spacegroup": 61
},
{
"id": "mp-1196583",
"created_at": "2022-09-04T14:44:27.728948Z",
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"elements": [
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"updated_at": "2021-11-28T01:36:39.046000Z",
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N\n0.409455 0.811383 0.488865 N\n",
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"elements": [
"Zr",
"H",
"C",
"I",
"N"
],
"chemical_system": "C-H-I-N-Zr",
"density": 1.3474031770288606,
"density_atomic": 0.09025596462473696,
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"volume_molar": 6.672291172155372,
"formula_full": "Zr8 H256 C80 I8 N40",
"formula_reduced": "ZrH32C10IN5",
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"updated_at": "2021-11-28T01:35:13.934000Z",
"spacegroup": 61
},
{
"id": "mp-1030015",
"created_at": "2022-09-04T14:43:16.555621Z",
"structure_string": "Mg108 W36 N144\n1.0\n0.000000 15.989142 0.000028\n27.697809 0.000000 0.000000\n0.000000 -0.000876 -9.028662\nMg W N\n108 36 144\ndirect\n0.999981 0.999960 0.754052 Mg\n0.499981 0.500040 0.254052 Mg\n0.999994 0.666648 0.861535 Mg\n0.499994 0.833352 0.361535 Mg\n0.500039 0.833353 0.828632 Mg\n0.000039 0.666647 0.328632 Mg\n0.673881 0.984051 0.885176 Mg\n0.639132 0.671082 0.885139 Mg\n0.186980 0.844899 0.885294 Mg\n0.173881 0.515949 0.385176 Mg\n0.139132 0.828918 0.385139 Mg\n0.686980 0.655101 0.385294 Mg\n0.839882 0.830419 0.585886 Mg\n0.325803 0.664867 0.586472 Mg\n0.834376 0.504704 0.586126 Mg\n0.339882 0.669581 0.085886 Mg\n0.825803 0.835133 0.086472 Mg\n0.334375 0.995296 0.086126 Mg\n0.802759 0.951660 0.565840 Mg\n0.526101 0.622844 0.565433 Mg\n0.171055 0.925546 0.565515 Mg\n0.302759 0.548340 0.065840 Mg\n0.026101 0.877156 0.065433 Mg\n0.671055 0.574454 0.065515 Mg\n0.854380 0.929180 0.895684 Mg\n0.466585 0.608231 0.895339 Mg\n0.178977 0.962579 0.895526 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"nsites": 288,
"nelements": 3,
"elements": [
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"W",
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],
"chemical_system": "Mg-N-W",
"density": 4.676264871407982,
"density_atomic": 0.07202752921402472,
"volume": 3998.4711837640343,
"volume_molar": 8.36088760188571,
"formula_full": "Mg108 W36 N144",
"formula_reduced": "Mg3WN4",
"formula_anonymous": "AB3C4",
"energy": -2083.02990552,
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"updated_at": "2021-11-28T01:36:04.884000Z",
"spacegroup": 159
},
{
"id": "mp-1201539",
"created_at": "2022-09-04T14:40:55.486739Z",
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O\n0.392306 0.594228 0.100906 O\n0.087439 0.905772 0.399094 O\n0.810098 0.197731 0.447721 O\n0.455550 0.302269 0.052279 O\n0.189902 0.802269 0.552279 O\n0.544450 0.697731 0.947721 O\n0.793489 0.152002 0.029474 O\n0.974966 0.347998 0.470526 O\n0.206511 0.847998 0.970526 O\n0.025035 0.652002 0.529474 O\n0.769293 0.273075 0.874575 O\n0.916943 0.226925 0.625425 O\n0.230707 0.726925 0.125425 O\n0.083057 0.773075 0.374575 O\n",
"nsites": 304,
"nelements": 4,
"elements": [
"Zn",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P-Zn",
"density": 6.895494938380161,
"density_atomic": 0.06829455890640258,
"volume": 4451.3062953760455,
"volume_molar": 8.81789245941733,
"formula_full": "Zn16 Bi64 P32 O192",
"formula_reduced": "ZnBi4(PO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -2046.25446257,
"energy_per_atom": -6.731100205822369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1914.35046257,
"band_gap": 3.1599,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.032000Z",
"spacegroup": 15
},
{
"id": "mp-1198280",
"created_at": "2022-09-04T14:39:25.379436Z",
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H\n0.425256 0.121360 0.518198 H\n0.074744 0.621360 0.481802 H\n0.123935 0.125041 0.157452 H\n0.376065 0.625041 0.842548 H\n0.623935 0.874959 0.342548 H\n0.876065 0.374959 0.657452 H\n0.876065 0.874959 0.842548 H\n0.623935 0.374959 0.157452 H\n0.376065 0.125041 0.657452 H\n0.123935 0.625041 0.342548 H\n0.058325 0.217796 0.175661 H\n0.441675 0.717796 0.824339 H\n0.558325 0.782204 0.324339 H\n0.941675 0.282204 0.675661 H\n0.941675 0.782204 0.824339 H\n0.558325 0.282204 0.175661 H\n0.441675 0.217796 0.675661 H\n0.058325 0.717796 0.324339 H\n0.006528 0.118086 0.155271 H\n0.493472 0.618086 0.844729 H\n0.506528 0.881914 0.344729 H\n0.993472 0.381914 0.655271 H\n0.993472 0.881914 0.844729 H\n0.506528 0.381914 0.155271 H\n0.493472 0.118086 0.655271 H\n0.006528 0.618086 0.344729 H\n0.866104 0.224829 0.987418 H\n0.633896 0.724829 0.012582 H\n0.366104 0.775171 0.512582 H\n0.133896 0.275171 0.487418 H\n0.133896 0.775171 0.012582 H\n0.366104 0.275171 0.987418 H\n0.633896 0.224829 0.487418 H\n0.866104 0.724829 0.512582 H\n0.894445 0.141902 0.053675 H\n0.605555 0.641902 0.946325 H\n0.394445 0.858098 0.446325 H\n0.105555 0.358098 0.553675 H\n0.105555 0.858098 0.946325 H\n0.394445 0.358098 0.053675 H\n0.605555 0.141902 0.553675 H\n0.894445 0.641902 0.446325 H\n0.871988 0.087142 0.917281 H\n0.628012 0.587142 0.082719 H\n0.371988 0.912858 0.582719 H\n0.128012 0.412858 0.417281 H\n0.128012 0.912858 0.082719 H\n0.371988 0.412858 0.917281 H\n0.628012 0.087142 0.417281 H\n0.871988 0.587142 0.582719 H\n0.957781 0.155101 0.880989 H\n0.542219 0.655101 0.119011 H\n0.457781 0.844899 0.619011 H\n0.042219 0.344899 0.380989 H\n0.042219 0.844899 0.119011 H\n0.457781 0.344899 0.880989 H\n0.542219 0.155101 0.380989 H\n0.957781 0.655101 0.619011 H\n0.983188 0.068634 0.945099 H\n0.516812 0.568634 0.054901 H\n0.483188 0.931366 0.554901 H\n0.016812 0.431366 0.445099 H\n0.016812 0.931366 0.054901 H\n0.483188 0.431366 0.945099 H\n0.516812 0.068634 0.445099 H\n0.983188 0.568634 0.554901 H\n0.362113 0.517784 0.169847 H\n0.137887 0.017784 0.830153 H\n0.862113 0.482216 0.330153 H\n0.637887 0.982216 0.669847 H\n0.637887 0.482216 0.830153 H\n0.862113 0.982216 0.169847 H\n0.137887 0.517784 0.669847 H\n0.362113 0.017784 0.330153 H\n0.314176 0.549993 0.078923 H\n0.185824 0.049993 0.921077 H\n0.814176 0.450007 0.421077 H\n0.685824 0.950007 0.578923 H\n0.685824 0.450007 0.921077 H\n0.814176 0.950007 0.078923 H\n0.185824 0.549993 0.578923 H\n0.314176 0.049993 0.421077 H\n0.366987 0.676374 0.156944 H\n0.133013 0.176374 0.843056 H\n0.866987 0.323626 0.343056 H\n0.633013 0.823626 0.656944 H\n0.633013 0.323626 0.843056 H\n0.866987 0.823626 0.156944 H\n0.133013 0.676374 0.656944 H\n0.366987 0.176374 0.343056 H\n0.249602 0.679899 0.143467 H\n0.250398 0.179899 0.856533 H\n0.749602 0.320101 0.356533 H\n0.750398 0.820101 0.643467 H\n0.750398 0.320101 0.856533 H\n0.749602 0.820101 0.143467 H\n0.250398 0.679899 0.643467 H\n0.249602 0.179899 0.356533 H\n0.295413 0.648679 0.235684 H\n0.204587 0.148679 0.764316 H\n0.795413 0.351321 0.264316 H\n0.704587 0.851321 0.735684 H\n0.704587 0.351321 0.764316 H\n0.795413 0.851321 0.235684 H\n0.204587 0.648679 0.735684 H\n0.295413 0.148679 0.264316 H\n0.269267 0.505033 0.276737 H\n0.230733 0.005033 0.723263 H\n0.769267 0.494967 0.223263 H\n0.730733 0.994967 0.776737 H\n0.730733 0.494967 0.723263 H\n0.769267 0.994967 0.276737 H\n0.230733 0.505033 0.776737 H\n0.269267 0.005033 0.223263 H\n0.158632 0.469563 0.259947 H\n0.341368 0.969563 0.740053 H\n0.658632 0.530437 0.240053 H\n0.841368 0.030437 0.759947 H\n0.841368 0.530437 0.740053 H\n0.658632 0.030437 0.259947 H\n0.341368 0.469563 0.759947 H\n0.158632 0.969563 0.240053 H\n0.259793 0.347555 0.292085 H\n0.240207 0.847555 0.707915 H\n0.759793 0.652445 0.207915 H\n0.740207 0.152445 0.792085 H\n0.740207 0.652445 0.707915 H\n0.759793 0.152445 0.292085 H\n0.240207 0.347555 0.792085 H\n0.259793 0.847555 0.207915 H\n0.216235 0.336813 0.194853 H\n0.283765 0.836813 0.805147 H\n0.716235 0.663187 0.305147 H\n0.783765 0.163187 0.694853 H\n0.783765 0.663187 0.805147 H\n0.716235 0.163187 0.194853 H\n0.283765 0.336813 0.694853 H\n0.216235 0.836813 0.305147 H\n0.327662 0.371516 0.210075 H\n0.172338 0.871516 0.789925 H\n0.827662 0.628484 0.289925 H\n0.672338 0.128484 0.710075 H\n0.672338 0.628484 0.789925 H\n0.827662 0.128484 0.210075 H\n0.172338 0.371516 0.710075 H\n0.327662 0.871516 0.289925 H\n0.068860 0.488190 0.922393 Pt\n0.431140 0.988190 0.077607 Pt\n0.568860 0.511810 0.577607 Pt\n0.931140 0.011810 0.422393 Pt\n0.931140 0.511810 0.077607 Pt\n0.568860 0.011810 0.922393 Pt\n0.431140 0.488190 0.422393 Pt\n0.068860 0.988190 0.577607 Pt\n0.068453 0.180173 0.053203 C\n0.431547 0.680173 0.946797 C\n0.568453 0.819827 0.446797 C\n0.931547 0.319827 0.553203 C\n0.931547 0.819827 0.946797 C\n0.568453 0.319827 0.053203 C\n0.431547 0.180173 0.553203 C\n0.068453 0.680173 0.446797 C\n0.062986 0.159467 0.140328 C\n0.437014 0.659467 0.859672 C\n0.562986 0.840533 0.359672 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C\n0.503975 0.923923 0.845777 C\n0.496025 0.576077 0.345777 C\n0.003975 0.076077 0.654223 C\n0.159182 0.586415 0.957097 C\n0.340818 0.086415 0.042903 C\n0.659182 0.413585 0.542903 C\n0.840818 0.913585 0.457097 C\n0.840818 0.413585 0.042903 C\n0.659182 0.913585 0.957097 C\n0.340818 0.586415 0.457097 C\n0.159182 0.086415 0.542903 C\n0.149880 0.395334 0.980723 C\n0.350120 0.895334 0.019277 C\n0.649880 0.604666 0.519277 C\n0.850120 0.104666 0.480723 C\n0.850120 0.604666 0.019277 C\n0.649880 0.104666 0.980723 C\n0.350120 0.395334 0.480723 C\n0.149880 0.895334 0.519277 C\n0.994187 0.229637 0.024100 O\n0.505813 0.729637 0.975900 O\n0.494187 0.770363 0.475900 O\n0.005813 0.270363 0.524100 O\n0.005813 0.770363 0.975900 O\n0.494187 0.270363 0.024100 O\n0.505813 0.229637 0.524100 O\n0.994187 0.729637 0.475900 O\n0.224375 0.507578 0.160256 O\n0.275625 0.007578 0.839744 O\n0.724375 0.492422 0.339744 O\n0.775625 0.992422 0.660256 O\n0.775625 0.492422 0.839744 O\n0.724375 0.992422 0.160256 O\n0.275625 0.507578 0.660256 O\n0.224375 0.007578 0.339744 O\n",
"nsites": 392,
"nelements": 5,
"elements": [
"Li",
"H",
"Pt",
"C",
"O"
],
"chemical_system": "C-H-Li-O-Pt",
"density": 1.3825669206516862,
"density_atomic": 0.09775422948699064,
"volume": 4010.0566702555643,
"volume_molar": 6.160491256085693,
"formula_full": "Li16 H256 Pt8 C96 O16",
"formula_reduced": "Li2H32Pt(C6O)2",
"formula_anonymous": "AB2C2D12E32",
"energy": -2012.48226058,
"energy_per_atom": -5.133883317806123,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2001.49026058,
"band_gap": 2.7425,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0082392,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.020000Z",
"spacegroup": 61
},
{
"id": "mp-1196206",
"created_at": "2022-09-04T14:46:52.431321Z",
"structure_string": "C216 Cl24\n1.0\n11.109874 0.010067 3.179309\n3.957114 13.521420 4.767551\n0.035594 -0.032701 20.706148\nC Cl\n216 24\ndirect\n0.582169 0.824246 0.217178 C\n0.417831 0.175754 0.782822 C\n0.607276 0.733894 0.270565 C\n0.392724 0.266106 0.729435 C\n0.552157 0.733986 0.341990 C\n0.447843 0.266014 0.658010 C\n0.495576 0.826294 0.358936 C\n0.504424 0.173706 0.641064 C\n0.472325 0.916254 0.306121 C\n0.527675 0.083746 0.693879 C\n0.503431 0.914829 0.235386 C\n0.496569 0.085171 0.764614 C\n0.421818 0.987375 0.190203 C\n0.578182 0.012625 0.809797 C\n0.418047 0.970866 0.126308 C\n0.581953 0.029134 0.873692 C\n0.516017 0.891984 0.102017 C\n0.483983 0.108016 0.897983 C\n0.599271 0.820119 0.146478 C\n0.400729 0.179881 0.853522 C\n0.664658 0.728561 0.129358 C\n0.335342 0.271439 0.870642 C\n0.691542 0.639122 0.182125 C\n0.308458 0.360878 0.817875 C\n0.651259 0.640000 0.252977 C\n0.348741 0.360000 0.747023 C\n0.613619 0.555957 0.300260 C\n0.386381 0.444043 0.699740 C\n0.532490 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"nsites": 240,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.839818023957307,
"density_atomic": 0.07718353984927019,
"volume": 3109.471274169208,
"volume_molar": 7.802364042593135,
"formula_full": "C216 Cl24",
"formula_reduced": "C9Cl",
"formula_anonymous": "AB9",
"energy": -2000.87521239,
"energy_per_atom": -8.336980051625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1986.13921239,
"band_gap": 1.3897,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.900000Z",
"spacegroup": 2
},
{
"id": "mp-1205212",
"created_at": "2022-09-04T14:39:21.661648Z",
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F\n0.949568 0.836936 0.494016 F\n0.241293 0.914649 0.170498 F\n0.241293 0.085351 0.329502 F\n0.758707 0.085351 0.829502 F\n0.758707 0.914649 0.670498 F\n0.448553 0.844697 0.160501 F\n0.448553 0.155303 0.339499 F\n0.551447 0.155303 0.839499 F\n0.551447 0.844697 0.660501 F\n0.330733 0.958632 0.070608 F\n0.330733 0.041368 0.429392 F\n0.669267 0.041368 0.929392 F\n0.669267 0.958632 0.570608 F\n0.580670 0.924525 0.099432 F\n0.580670 0.075475 0.400568 F\n0.419330 0.075475 0.900568 F\n0.419330 0.924525 0.599432 F\n0.385087 0.766894 0.980810 F\n0.385087 0.233106 0.519190 F\n0.614913 0.233106 0.019190 F\n0.614913 0.766894 0.480810 F\n0.627025 0.816624 0.019571 F\n0.627025 0.183376 0.480429 F\n0.372975 0.183376 0.980429 F\n0.372975 0.816624 0.519571 F\n0.858400 0.839407 0.138657 F\n0.858400 0.160593 0.361343 F\n0.141600 0.160593 0.861343 F\n0.141600 0.839407 0.638657 F\n0.066293 0.811548 0.189471 F\n0.066293 0.188452 0.310529 F\n0.933707 0.188452 0.810529 F\n0.933707 0.811548 0.689471 F\n0.020279 0.730510 0.019358 F\n0.020279 0.269490 0.480642 F\n0.979721 0.269490 0.980642 F\n0.979721 0.730510 0.519358 F\n0.255557 0.708061 0.064206 F\n0.255557 0.291939 0.435794 F\n0.744443 0.291939 0.935794 F\n0.744443 0.708061 0.564206 F\n0.032772 0.851959 0.808727 F\n0.032772 0.148041 0.691273 F\n0.967228 0.148041 0.191273 F\n0.967228 0.851959 0.308727 F\n0.129623 0.830092 0.883109 F\n0.129623 0.169908 0.616891 F\n0.870377 0.169908 0.116891 F\n0.870377 0.830092 0.383109 F\n0.293776 0.918495 0.757059 F\n0.293776 0.081505 0.742941 F\n0.706224 0.081505 0.242941 F\n0.706224 0.918495 0.257059 F\n0.510692 0.969453 0.812155 F\n0.510692 0.030547 0.687845 F\n0.489308 0.030547 0.187845 F\n0.489308 0.969453 0.312155 F\n0.362603 0.799764 0.765844 F\n0.362603 0.200236 0.734156 F\n0.637397 0.200236 0.234156 F\n0.637397 0.799764 0.265844 F\n0.629463 0.844809 0.781402 F\n0.629463 0.155191 0.718598 F\n0.370538 0.155191 0.218598 F\n0.370538 0.844809 0.281402 F\n0.436134 0.885127 0.947153 F\n0.436134 0.114873 0.552847 F\n0.563866 0.114873 0.052847 F\n0.563866 0.885127 0.447153 F\n0.679867 0.891382 0.897586 F\n0.679867 0.108618 0.602414 F\n0.320133 0.108618 0.102414 F\n0.320133 0.891382 0.397586 F\n0.914151 0.964499 0.829839 F\n0.914151 0.035501 0.670161 F\n0.085849 0.035501 0.170161 F\n0.085849 0.964499 0.329839 F\n0.133767 0.024357 0.822001 F\n0.133767 0.975643 0.677999 F\n0.866233 0.975643 0.177999 F\n0.866233 0.024357 0.322001 F\n0.066273 0.947137 0.959001 F\n0.066273 0.052863 0.540999 F\n0.933727 0.052863 0.040999 F\n0.933727 0.947137 0.459001 F\n0.468570 0.276924 0.845433 F\n0.468570 0.723076 0.654567 F\n0.531430 0.723076 0.154567 F\n0.531430 0.276924 0.345433 F\n0.297424 0.007739 0.966788 F\n0.297424 0.992261 0.533212 F\n0.702576 0.992261 0.033212 F\n0.702576 0.007739 0.466788 F\n",
"nsites": 320,
"nelements": 2,
"elements": [
"B",
"F"
],
"chemical_system": "B-F",
"density": 1.7736003604182775,
"density_atomic": 0.06792959887828862,
"volume": 4710.759452199225,
"volume_molar": 8.865267658638821,
"formula_full": "B128 F192",
"formula_reduced": "B2F3",
"formula_anonymous": "A2B3",
"energy": -1964.83759758,
"energy_per_atom": -6.1401174924375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1876.13359758,
"band_gap": 2.4177,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.510000Z",
"spacegroup": 13
}
]
}