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{
"id": "mp-1195518",
"created_at": "2022-09-04T14:45:24.063766Z",
"structure_string": "Na48 Tm16 Si48 O144\n1.0\n0.000000 0.000000 -15.131681\n0.000000 -15.223111 0.000000\n-15.312442 0.000000 0.000000\nNa Tm Si O\n48 16 48 144\ndirect\n0.890108 0.131116 0.152611 Na\n0.390108 0.868884 0.347389 Na\n0.109892 0.368884 0.652611 Na\n0.609892 0.631116 0.847389 Na\n0.127378 0.331518 0.117304 Na\n0.627378 0.668482 0.382696 Na\n0.872622 0.168482 0.617304 Na\n0.372622 0.831518 0.882696 Na\n0.138132 0.407981 0.392654 Na\n0.638132 0.592019 0.107346 Na\n0.861868 0.092019 0.892654 Na\n0.361868 0.907981 0.607346 Na\n0.496832 0.053059 0.447532 Na\n0.996832 0.946941 0.052468 Na\n0.503168 0.446941 0.947532 Na\n0.003168 0.553059 0.552468 Na\n0.397883 0.377053 0.161868 Na\n0.897883 0.622947 0.338132 Na\n0.602117 0.122947 0.661868 Na\n0.102117 0.877053 0.838132 Na\n0.347872 0.098467 0.120511 Na\n0.847872 0.901533 0.379489 Na\n0.652128 0.401533 0.620511 Na\n0.152128 0.598467 0.879489 Na\n0.852929 0.380738 0.149604 Na\n0.352929 0.619262 0.350396 Na\n0.147071 0.119262 0.649604 Na\n0.647071 0.880738 0.850396 Na\n0.995656 0.492690 0.004121 Na\n0.495656 0.507310 0.495879 Na\n0.004345 0.007310 0.504121 Na\n0.504344 0.992690 0.995879 Na\n0.629316 0.156023 0.098043 Na\n0.129316 0.843977 0.401957 Na\n0.370684 0.343977 0.598043 Na\n0.870684 0.656023 0.901957 Na\n0.701538 0.252083 0.294764 Na\n0.201538 0.747917 0.205236 Na\n0.298462 0.247917 0.794764 Na\n0.798462 0.752083 0.705236 Na\n0.879566 0.370960 0.411110 Na\n0.379566 0.629040 0.088890 Na\n0.120434 0.129040 0.911110 Na\n0.620434 0.870960 0.588890 Na\n0.249254 0.208470 0.289756 Na\n0.749254 0.791530 0.210244 Na\n0.750746 0.291530 0.789756 Na\n0.250746 0.708470 0.710244 Na\n0.866734 0.124986 0.377950 Tm\n0.366734 0.875014 0.122050 Tm\n0.133266 0.375014 0.877950 Tm\n0.633266 0.624986 0.622050 Tm\n0.613697 0.370175 0.128743 Tm\n0.113697 0.629825 0.371257 Tm\n0.386303 0.129825 0.628743 Tm\n0.886303 0.870175 0.871257 Tm\n0.359095 0.387122 0.379305 Tm\n0.859095 0.612878 0.120695 Tm\n0.640905 0.112878 0.879305 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"nsites": 256,
"nelements": 4,
"elements": [
"Na",
"Tm",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Tm",
"density": 3.5112683597303413,
"density_atomic": 0.07257798681036122,
"volume": 3527.2403004081875,
"volume_molar": 8.297475618516716,
"formula_full": "Na48 Tm16 Si48 O144",
"formula_reduced": "Na3Tm(SiO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -1908.61630587,
"energy_per_atom": -7.455532444804687,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1809.68830587,
"band_gap": 4.228,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.582000Z",
"spacegroup": 19
},
{
"id": "mp-1195608",
"created_at": "2022-09-04T14:46:55.769407Z",
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"nsites": 264,
"nelements": 3,
"elements": [
"O",
"Al",
"Ca"
],
"chemical_system": "Al-Ca-O",
"density": 2.943204633766907,
"density_atomic": 0.07215878065530557,
"volume": 3658.598407601959,
"volume_molar": 8.345679770791989,
"formula_full": "Ca72 Al48 O144",
"formula_reduced": "Ca3Al2O6",
"formula_anonymous": "A2B3C6",
"energy": -1933.805179,
"energy_per_atom": -7.325019617424243,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1834.877179,
"band_gap": 4.2861,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:26.195000Z",
"spacegroup": 205
},
{
"id": "mp-1203085",
"created_at": "2022-09-04T14:48:08.534077Z",
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"nsites": 256,
"nelements": 4,
"elements": [
"Na",
"Y",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Y",
"density": 2.856808429546861,
"density_atomic": 0.07128902381007206,
"volume": 3591.0156475425197,
"volume_molar": 8.447500664399845,
"formula_full": "Na48 Y16 Si48 O144",
"formula_reduced": "Na3Y(SiO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -1935.06790365,
"energy_per_atom": -7.558858998632813,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1836.13990365,
"band_gap": 4.2352,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0051957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.238000Z",
"spacegroup": 19
},
{
"id": "mp-1196617",
"created_at": "2022-09-04T14:40:32.271013Z",
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"nsites": 380,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9168823035689219,
"density_atomic": 0.08397318647213704,
"volume": 4525.254024105504,
"volume_molar": 7.171504396820995,
"formula_full": "Si44 H252 C84",
"formula_reduced": "Si11(H3C)21",
"formula_anonymous": "A11B21C63",
"energy": -1937.94044367,
"energy_per_atom": -5.099843272815789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1937.94044367,
"band_gap": 3.4006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.943000Z",
"spacegroup": 14
},
{
"id": "mp-1205288",
"created_at": "2022-09-04T14:45:42.697529Z",
"structure_string": "Mg48 Si34 H62 O147\n1.0\n0.001334 0.000000 -7.367985\n0.000000 -9.343212 0.000000\n-43.928516 0.000000 1.024747\nMg Si H O\n48 34 62 147\ndirect\n0.882640 -0.000000 0.969374 Mg\n0.882257 0.334523 0.969877 Mg\n0.882257 0.665477 0.969877 Mg\n0.924414 0.500000 0.906648 Mg\n0.919474 0.165971 0.907044 Mg\n0.919474 0.834029 0.907044 Mg\n0.945705 -0.000000 0.844151 Mg\n0.942034 0.334287 0.844599 Mg\n0.942034 0.665713 0.844599 Mg\n0.953944 0.500000 0.781791 Mg\n0.952927 0.165811 0.782209 Mg\n0.952927 0.834189 0.782209 Mg\n0.953242 -0.000000 0.719574 Mg\n0.953244 0.334344 0.719974 Mg\n0.953244 0.665656 0.719974 Mg\n0.945373 0.500000 0.657398 Mg\n0.946027 0.165576 0.657785 Mg\n0.946027 0.834424 0.657785 Mg\n0.928311 -0.000000 0.595204 Mg\n0.929859 0.334594 0.595562 Mg\n0.929859 0.665406 0.595562 Mg\n0.899626 0.500000 0.532776 Mg\n0.900069 0.166218 0.533339 Mg\n0.900069 0.833782 0.533339 Mg\n0.861405 -0.000000 0.470418 Mg\n0.862149 0.335748 0.470383 Mg\n0.862149 0.664252 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Cl\n0.954246 0.730780 0.782460 Cl\n0.036613 0.221867 0.056168 Cl\n0.963387 0.778133 0.943832 Cl\n0.364251 0.899588 0.893379 Cl\n0.635749 0.100412 0.106621 Cl\n0.603394 0.731568 0.906357 Cl\n0.396606 0.268432 0.093643 Cl\n0.726938 0.329878 0.136392 Cl\n0.273062 0.670122 0.863608 Cl\n0.603750 0.235545 0.278757 Cl\n0.396250 0.764455 0.721243 Cl\n0.389801 0.260787 0.445635 Cl\n0.610199 0.739213 0.554365 Cl\n",
"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-1198280",
"created_at": "2022-09-04T14:39:25.379436Z",
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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 C\n0.937014 0.340533 0.640328 C\n0.937014 0.840533 0.859672 C\n0.562986 0.340533 0.140328 C\n0.437014 0.159467 0.640328 C\n0.062986 0.659467 0.359672 C\n0.918139 0.178344 0.002289 C\n0.581861 0.678344 0.997711 C\n0.418139 0.821656 0.497711 C\n0.081861 0.321656 0.502289 C\n0.081861 0.821656 0.997711 C\n0.418139 0.321656 0.002289 C\n0.581861 0.178344 0.502289 C\n0.918139 0.678344 0.497711 C\n0.934586 0.119253 0.932485 C\n0.565414 0.619253 0.067515 C\n0.434586 0.880747 0.567515 C\n0.065414 0.380747 0.432485 C\n0.065414 0.880747 0.067515 C\n0.434586 0.380747 0.932485 C\n0.565414 0.119253 0.432485 C\n0.934586 0.619253 0.567515 C\n0.305911 0.552524 0.143030 C\n0.194089 0.052524 0.856970 C\n0.805911 0.447476 0.356970 C\n0.694089 0.947476 0.643030 C\n0.694089 0.447476 0.856970 C\n0.805911 0.947476 0.143030 C\n0.194089 0.552524 0.643030 C\n0.305911 0.052524 0.356970 C\n0.304043 0.644606 0.171661 C\n0.195957 0.144606 0.828339 C\n0.804043 0.355394 0.328339 C\n0.695957 0.855394 0.671661 C\n0.695957 0.355394 0.828339 C\n0.804043 0.855394 0.171661 C\n0.195957 0.644606 0.671661 C\n0.304043 0.144606 0.328339 C\n0.226646 0.467230 0.236973 C\n0.273354 0.967230 0.763027 C\n0.726646 0.532770 0.263027 C\n0.773354 0.032770 0.736973 C\n0.773354 0.532770 0.763027 C\n0.726646 0.032770 0.236973 C\n0.273354 0.467230 0.736973 C\n0.226646 0.967230 0.263027 C\n0.259508 0.375504 0.232776 C\n0.240492 0.875504 0.767224 C\n0.759508 0.624496 0.267224 C\n0.740492 0.124496 0.732776 C\n0.740492 0.624496 0.767224 C\n0.759508 0.124496 0.232776 C\n0.240492 0.375504 0.732776 C\n0.259508 0.875504 0.267224 C\n0.993293 0.386753 0.870923 C\n0.506707 0.886753 0.129077 C\n0.493293 0.613247 0.629077 C\n0.006707 0.113247 0.370923 C\n0.006707 0.613247 0.129077 C\n0.493293 0.113247 0.870923 C\n0.506707 0.386753 0.370923 C\n0.993293 0.886753 0.629077 C\n0.003975 0.576077 0.845777 C\n0.496025 0.076077 0.154223 C\n0.503975 0.423923 0.654223 C\n0.996025 0.923923 0.345777 C\n0.996025 0.423923 0.154223 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-1201539",
"created_at": "2022-09-04T14:40:55.486739Z",
"structure_string": "Zn16 Bi64 P32 O192\n1.0\n-0.000000 -10.965099 0.000000\n14.393018 -5.482550 -8.944025\n14.511710 -5.482550 19.187020\nZn Bi P O\n16 64 32 192\ndirect\n0.345312 0.258623 0.497084 Zn\n0.101019 0.241377 0.002916 Zn\n0.654688 0.741377 0.502916 Zn\n0.898981 0.758623 0.997084 Zn\n0.664061 0.247980 0.503454 Zn\n0.415495 0.252020 0.996546 Zn\n0.335939 0.752020 0.496546 Zn\n0.584505 0.747980 0.003454 Zn\n0.072995 0.169664 0.452232 Zn\n0.694891 0.330336 0.047768 Zn\n0.927005 0.830336 0.547768 Zn\n0.305109 0.669664 0.952232 Zn\n0.766893 0.191673 0.953184 Zn\n0.911749 0.308327 0.546816 Zn\n0.233107 0.808327 0.046816 Zn\n0.088251 0.691673 0.453184 Zn\n0.859849 0.346772 0.699446 Bi\n0.906067 0.153228 0.800554 Bi\n0.140151 0.653228 0.300554 Bi\n0.093933 0.846772 0.199446 Bi\n0.691078 0.674654 0.697474 Bi\n0.063206 0.825346 0.802526 Bi\n0.308922 0.325346 0.302526 Bi\n0.936794 0.174654 0.197474 Bi\n0.563377 0.324637 0.800419 Bi\n0.688434 0.175363 0.699581 Bi\n0.436623 0.675363 0.199581 Bi\n0.311566 0.824637 0.300419 Bi\n0.762398 0.499582 0.807015 Bi\n0.068996 0.000418 0.692985 Bi\n0.237601 0.500418 0.192985 Bi\n0.931004 0.999582 0.307015 Bi\n0.305340 0.521504 0.570559 Bi\n0.397403 0.978496 0.929441 Bi\n0.694660 0.478496 0.429441 Bi\n0.602597 0.021504 0.070559 Bi\n0.394579 0.473262 0.928349 Bi\n0.796190 0.026738 0.571651 Bi\n0.605421 0.526738 0.071651 Bi\n0.203810 0.973262 0.428349 Bi\n0.404124 0.651718 0.799180 Bi\n0.855022 0.848282 0.700820 Bi\n0.595876 0.348282 0.200820 Bi\n0.144978 0.151718 0.299180 Bi\n0.077002 0.321918 0.801669 Bi\n0.200588 0.178082 0.698331 Bi\n0.922998 0.678082 0.198331 Bi\n0.799412 0.821918 0.301669 Bi\n0.910149 0.655000 0.799016 Bi\n0.364166 0.845000 0.700984 Bi\n0.089851 0.345000 0.200984 Bi\n0.635834 0.155000 0.299016 Bi\n0.246694 0.497538 0.800430 Bi\n0.544661 0.002462 0.699570 Bi\n0.753306 0.502462 0.199570 Bi\n0.455339 0.997538 0.300430 Bi\n0.925303 0.485084 0.927480 Bi\n0.337867 0.014916 0.572520 Bi\n0.074697 0.514916 0.072520 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0.636051 0.915571 P\n0.117340 0.382206 0.581223 P\n0.080769 0.117794 0.918777 P\n0.882660 0.617794 0.418777 P\n0.919231 0.882206 0.081223 P\n0.739122 0.345660 0.908056 P\n0.992838 0.154340 0.591944 P\n0.260878 0.654340 0.091944 P\n0.007162 0.845660 0.408056 P\n0.753929 0.158918 0.091783 P\n0.004629 0.341082 0.408217 P\n0.246071 0.841082 0.908217 P\n0.995371 0.658918 0.591783 P\n0.862926 0.120291 0.418729 P\n0.401946 0.379709 0.081271 P\n0.137074 0.879709 0.581271 P\n0.598054 0.620291 0.918729 P\n0.514328 0.340168 0.405645 P\n0.260141 0.159832 0.094355 P\n0.485672 0.659832 0.594355 P\n0.739859 0.840168 0.905645 P\n0.259900 0.250000 0.750000 O\n0.740100 0.750000 0.250000 O\n0.755264 0.250000 0.750000 O\n0.244736 0.750000 0.250000 O\n0.014500 0.250000 0.750000 O\n0.985500 0.750000 0.250000 O\n0.510523 0.250000 0.750000 O\n0.489477 0.750000 0.250000 O\n0.422844 0.413202 0.748497 O\n0.584542 0.086798 0.751503 O\n0.577156 0.586798 0.251503 O\n0.415458 0.913202 0.248497 O\n0.508493 0.745850 0.754612 O\n0.008955 0.754150 0.745388 O\n0.491507 0.254150 0.245388 O\n0.991045 0.245850 0.254612 O\n0.170693 0.408807 0.747275 O\n0.326774 0.091193 0.752725 O\n0.829307 0.591193 0.252725 O\n0.673226 0.908807 0.247275 O\n0.759805 0.750740 0.745980 O\n0.256525 0.749260 0.754020 O\n0.240195 0.249260 0.254020 O\n0.743475 0.250740 0.245980 O\n0.086977 0.591359 0.739387 O\n0.417723 0.908641 0.760613 O\n0.913023 0.408641 0.260613 O\n0.582277 0.091359 0.239387 O\n0.668595 0.409804 0.752468 O\n0.830868 0.090196 0.747532 O\n0.331405 0.590196 0.247532 O\n0.169132 0.909804 0.252468 O\n0.832119 0.590635 0.747331 O\n0.170085 0.909365 0.752669 O\n0.167881 0.409365 0.252669 O\n0.829915 0.090635 0.247331 O\n0.221465 0.515653 0.339442 O\n0.076560 0.984347 0.160558 O\n0.778535 0.484347 0.660558 O\n0.923440 0.015653 0.839442 O\n0.931104 0.518117 0.840992 O\n0.290212 0.981883 0.659008 O\n0.068896 0.481883 0.159008 O\n0.709788 0.018117 0.340992 O\n0.587072 0.584715 0.745332 O\n0.917118 0.915285 0.754668 O\n0.412928 0.415285 0.254668 O\n0.082882 0.084715 0.245332 O\n0.919818 0.410905 0.756440 O\n0.087163 0.089095 0.743560 O\n0.080182 0.589095 0.243560 O\n0.912837 0.910905 0.256440 O\n0.334432 0.589350 0.744510 O\n0.668292 0.910650 0.755490 O\n0.665568 0.410650 0.255490 O\n0.331708 0.089350 0.244510 O\n0.278059 0.477593 0.655469 O\n0.411121 0.022407 0.844531 O\n0.721941 0.522407 0.344531 O\n0.588879 0.977593 0.155469 O\n0.846231 0.389120 0.890052 O\n0.125403 0.110880 0.609948 O\n0.153769 0.610880 0.109948 O\n0.874597 0.889120 0.390052 O\n0.643949 0.116773 0.117176 O\n0.877897 0.383227 0.382824 O\n0.356051 0.883227 0.882824 O\n0.122103 0.616773 0.617176 O\n0.407424 0.499153 0.842266 O\n0.748843 0.000847 0.657734 O\n0.592576 0.500847 0.157734 O\n0.251157 0.999153 0.342266 O\n0.312488 0.221352 0.433179 O\n0.967020 0.278648 0.066821 O\n0.687512 0.778648 0.566821 O\n0.032980 0.721352 0.933179 O\n0.371080 0.383666 0.399331 O\n0.154077 0.116334 0.100669 O\n0.628920 0.616334 0.600669 O\n0.845923 0.883666 0.899331 O\n0.255436 0.093927 0.442378 O\n0.791741 0.406073 0.057622 O\n0.744564 0.906073 0.557622 O\n0.208259 0.593927 0.942378 O\n0.970979 0.384788 0.579975 O\n0.935742 0.115212 0.920025 O\n0.029021 0.615212 0.420025 O\n0.064258 0.884788 0.079975 O\n0.491459 0.093344 0.440107 O\n0.024910 0.406656 0.059893 O\n0.508541 0.906656 0.559893 O\n0.975090 0.593344 0.940107 O\n0.393515 0.136003 0.350969 O\n0.880487 0.363997 0.149031 O\n0.606485 0.863997 0.649031 O\n0.119513 0.636003 0.850969 O\n0.511305 0.292828 0.465288 O\n0.269422 0.207172 0.034712 O\n0.488695 0.707172 0.534712 O\n0.730578 0.792828 0.965288 O\n0.701301 0.245556 0.108440 O\n0.055297 0.254444 0.391560 O\n0.298699 0.754444 0.891560 O\n0.944703 0.745556 0.608440 O\n0.009122 0.084875 0.429985 O\n0.523982 0.415125 0.070015 O\n0.990878 0.915125 0.570015 O\n0.476018 0.584875 0.929985 O\n0.581869 0.181451 0.956573 O\n0.719893 0.318549 0.543427 O\n0.418131 0.818549 0.043427 O\n0.280107 0.681451 0.456573 O\n0.594281 0.400109 0.400677 O\n0.395067 0.099891 0.099323 O\n0.405719 0.599891 0.599323 O\n0.604933 0.900109 0.900677 O\n0.872129 0.113959 0.121239 O\n0.107327 0.386041 0.378761 O\n0.127871 0.886041 0.878761 O\n0.892673 0.613959 0.621239 O\n0.576867 0.286656 0.357434 O\n0.220957 0.213344 0.142566 O\n0.423133 0.713344 0.642566 O\n0.779043 0.786656 0.857434 O\n0.382617 0.184695 0.561523 O\n0.128835 0.315305 0.938477 O\n0.617383 0.815305 0.438477 O\n0.871165 0.684695 0.061523 O\n0.733879 0.308418 0.970259 O\n0.012556 0.191582 0.529741 O\n0.266121 0.691582 0.029741 O\n0.987444 0.808418 0.470259 O\n0.787830 0.058533 0.445720 O\n0.292083 0.441467 0.054280 O\n0.212170 0.941467 0.554280 O\n0.707917 0.558533 0.945720 O\n0.630539 0.134233 0.858383 O\n0.623155 0.365767 0.641617 O\n0.369461 0.865767 0.141617 O\n0.376845 0.634233 0.358383 O\n0.528303 0.053489 0.592172 O\n0.173964 0.446511 0.907828 O\n0.471697 0.946511 0.407828 O\n0.826036 0.553489 0.092172 O\n0.112591 0.471997 0.576536 O\n0.161124 0.028003 0.923464 O\n0.887409 0.528003 0.423464 O\n0.838876 0.971997 0.076536 O\n0.628330 0.164972 0.562684 O\n0.355986 0.335028 0.937316 O\n0.371670 0.835028 0.437316 O\n0.644014 0.664972 0.062684 O\n0.462889 0.167823 0.653015 O\n0.283726 0.332177 0.846985 O\n0.537111 0.832177 0.346985 O\n0.716274 0.667823 0.153015 O\n0.149128 0.340911 0.638255 O\n0.128294 0.159089 0.861745 O\n0.850872 0.659089 0.361745 O\n0.871706 0.840911 0.138255 O\n0.868210 0.136016 0.354825 O\n0.359051 0.363984 0.145175 O\n0.131790 0.863984 0.645175 O\n0.640949 0.636016 0.854825 O\n0.208125 0.346800 0.528781 O\n0.083706 0.153200 0.971219 O\n0.791875 0.653200 0.471219 O\n0.916294 0.846800 0.028781 O\n0.463807 0.089569 0.936778 O\n0.490154 0.410431 0.563222 O\n0.536193 0.910431 0.063222 O\n0.509846 0.589569 0.436778 O\n0.705762 0.040521 0.942214 O\n0.688496 0.459479 0.557786 O\n0.294238 0.959479 0.057786 O\n0.311504 0.540521 0.442214 O\n0.607694 0.405772 0.899094 O\n0.912561 0.094228 0.600906 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-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 Mg\n0.354380 0.570820 0.395684 Mg\n0.966585 0.891769 0.395339 Mg\n0.678977 0.537421 0.395526 Mg\n0.009450 0.776304 0.692273 Mg\n0.159784 0.607099 0.692383 Mg\n0.830775 0.616556 0.692366 Mg\n0.509450 0.723696 0.192273 Mg\n0.659784 0.892901 0.192383 Mg\n0.330775 0.883444 0.192366 Mg\n0.526514 0.944636 0.670970 Mg\n0.653706 0.764438 0.670948 Mg\n0.319761 0.790986 0.670910 Mg\n0.026514 0.555364 0.170970 Mg\n0.153706 0.735562 0.170948 Mg\n0.819761 0.709014 0.170910 Mg\n0.659422 0.778874 0.981505 Mg\n0.338591 0.780889 0.981474 Mg\n0.502001 0.940281 0.981512 Mg\n0.159422 0.721126 0.481505 Mg\n0.838591 0.719111 0.481474 Mg\n0.002001 0.559719 0.481512 Mg\n0.995615 0.778456 0.991604 Mg\n0.169955 0.612941 0.991762 Mg\n0.834455 0.608552 0.991698 Mg\n0.495615 0.721544 0.491604 Mg\n0.669955 0.887059 0.491762 Mg\n0.334455 0.891448 0.491698 Mg\n0.499981 0.499960 0.754052 Mg\n0.999981 0.000040 0.254052 Mg\n0.499994 0.166648 0.861535 Mg\n0.999994 0.333352 0.361535 Mg\n0.000039 0.333352 0.828632 Mg\n0.500039 0.166648 0.328632 Mg\n0.173881 0.484051 0.885176 Mg\n0.139132 0.171082 0.885139 Mg\n0.686980 0.344899 0.885294 Mg\n0.673881 0.015949 0.385176 Mg\n0.639132 0.328918 0.385139 Mg\n0.186980 0.155101 0.385294 Mg\n0.339882 0.330419 0.585886 Mg\n0.825803 0.164867 0.586472 Mg\n0.334375 0.004704 0.586126 Mg\n0.839882 0.169581 0.085886 Mg\n0.325803 0.335133 0.086472 Mg\n0.834376 0.495296 0.086126 Mg\n0.302759 0.451660 0.565840 Mg\n0.026101 0.122844 0.565433 Mg\n0.671055 0.425546 0.565515 Mg\n0.802759 0.048340 0.065840 Mg\n0.526101 0.377156 0.065433 Mg\n0.171055 0.074454 0.065515 Mg\n0.354380 0.429180 0.895684 Mg\n0.966585 0.108231 0.895339 Mg\n0.678977 0.462579 0.895526 Mg\n0.854380 0.070820 0.395684 Mg\n0.466585 0.391769 0.395339 Mg\n0.178977 0.037421 0.395526 Mg\n0.509450 0.276304 0.692273 Mg\n0.659784 0.107099 0.692383 Mg\n0.330775 0.116556 0.692366 Mg\n0.009450 0.223696 0.192273 Mg\n0.159784 0.392901 0.192383 Mg\n0.830775 0.383444 0.192366 Mg\n0.026514 0.444636 0.670970 Mg\n0.153706 0.264438 0.670948 Mg\n0.819761 0.290986 0.670910 Mg\n0.526514 0.055364 0.170970 Mg\n0.653706 0.235562 0.170948 Mg\n0.319761 0.209014 0.170910 Mg\n0.159422 0.278874 0.981505 Mg\n0.838591 0.280889 0.981474 Mg\n0.002001 0.440281 0.981512 Mg\n0.659422 0.221126 0.481505 Mg\n0.338591 0.219111 0.481474 Mg\n0.502001 0.059719 0.481512 Mg\n0.495615 0.278456 0.991604 Mg\n0.669955 0.112941 0.991762 Mg\n0.334455 0.108552 0.991698 Mg\n0.995615 0.221544 0.491604 Mg\n0.169955 0.387059 0.491762 Mg\n0.834455 0.391448 0.491698 Mg\n0.013670 0.887977 0.703074 W\n0.325205 0.549120 0.703267 W\n0.661119 0.562813 0.703252 W\n0.513670 0.612023 0.203074 W\n0.825205 0.950880 0.203267 W\n0.161119 0.937187 0.203252 W\n0.177912 0.717075 0.841041 W\n0.986661 0.552499 0.841048 W\n0.835440 0.730420 0.841027 W\n0.677912 0.782925 0.341041 W\n0.486661 0.947501 0.341048 W\n0.335440 0.769580 0.341027 W\n0.676861 0.880530 0.837683 W\n0.482362 0.721362 0.837444 W\n0.340780 0.898149 0.837579 W\n0.176861 0.619470 0.337683 W\n0.982362 0.778638 0.337444 W\n0.840780 0.601851 0.337579 W\n0.513670 0.387977 0.703074 W\n0.825205 0.049120 0.703267 W\n0.161119 0.062813 0.703252 W\n0.013670 0.112023 0.203074 W\n0.325205 0.450880 0.203267 W\n0.661119 0.437187 0.203252 W\n0.677912 0.217075 0.841041 W\n0.486661 0.052499 0.841048 W\n0.335440 0.230420 0.841027 W\n0.177912 0.282925 0.341041 W\n0.986661 0.447501 0.341048 W\n0.835440 0.269580 0.341027 W\n0.176861 0.380530 0.837683 W\n0.982362 0.221362 0.837444 W\n0.840780 0.398149 0.837579 W\n0.676861 0.119470 0.337683 W\n0.482362 0.278638 0.337444 W\n0.340780 0.101851 0.337579 W\n0.067710 0.940646 0.787979 N\n0.877137 0.995724 0.788052 N\n0.555182 0.563415 0.788534 N\n0.567710 0.559354 0.287979 N\n0.377137 0.504276 0.288052 N\n0.055182 0.936585 0.288534 N\n0.785798 0.865641 0.881275 N\n0.405527 0.674310 0.880653 N\n0.308611 0.960062 0.880944 N\n0.285798 0.634359 0.381275 N\n0.905527 0.825690 0.380653 N\n0.808611 0.539938 0.380944 N\n0.077136 0.872488 0.538354 N\n0.270244 0.525166 0.538499 N\n0.652517 0.602295 0.538533 N\n0.577136 0.627512 0.038354 N\n0.770244 0.974834 0.038499 N\n0.152517 0.897705 0.038533 N\n0.877300 0.760220 0.668208 N\n0.201693 0.681226 0.668295 N\n0.921004 0.558537 0.668252 N\n0.377300 0.739780 0.168208 N\n0.701693 0.818774 0.168295 N\n0.421004 0.941463 0.168252 N\n0.060295 0.729565 0.860010 N\n0.064243 0.605043 0.860134 N\n0.875457 0.665361 0.860091 N\n0.560295 0.770435 0.360010 N\n0.564243 0.894957 0.360134 N\n0.375457 0.834639 0.360091 N\n0.674735 0.928054 0.680359 N\n0.554776 0.698696 0.680185 N\n0.270611 0.873284 0.680250 N\n0.174735 0.571946 0.180359 N\n0.054776 0.801304 0.180185 N\n0.770611 0.626716 0.180250 N\n0.865650 0.764428 0.012704 N\n0.213832 0.684956 0.012708 N\n0.920529 0.550593 0.012708 N\n0.365650 0.735572 0.512704 N\n0.713832 0.815044 0.512708 N\n0.420529 0.949407 0.512708 N\n0.231313 0.776302 0.836905 N\n0.548799 0.996184 0.836908 N\n0.719880 0.727525 0.836931 N\n0.731313 0.723698 0.336905 N\n0.048799 0.503816 0.336908 N\n0.219880 0.772475 0.336931 N\n0.020040 0.837078 0.846546 N\n0.245662 0.571404 0.846665 N\n0.734351 0.591456 0.846585 N\n0.520040 0.662922 0.346546 N\n0.745662 0.928596 0.346665 N\n0.234351 0.908544 0.346585 N\n0.622101 0.913564 0.991149 N\n0.559258 0.732185 0.991020 N\n0.318551 0.854284 0.991124 N\n0.122101 0.586436 0.491149 N\n0.059258 0.767815 0.491020 N\n0.818551 0.645716 0.491124 N\n0.903873 0.901563 0.624171 N\n0.400581 0.597207 0.624528 N\n0.695613 0.501132 0.624311 N\n0.403873 0.598437 0.124171 N\n0.900581 0.902793 0.124528 N\n0.195613 0.998868 0.124311 N\n0.620401 0.821454 0.801729 N\n0.421980 0.779137 0.801667 N\n0.457648 0.899467 0.801762 N\n0.120401 0.678546 0.301729 N\n0.921980 0.720863 0.301667 N\n0.957648 0.600533 0.301762 N\n0.567710 0.440646 0.787979 N\n0.377137 0.495724 0.788052 N\n0.055182 0.063415 0.788534 N\n0.067710 0.059354 0.287979 N\n0.877137 0.004276 0.288052 N\n0.555182 0.436585 0.288534 N\n0.285798 0.365641 0.881275 N\n0.905527 0.174310 0.880653 N\n0.808611 0.460062 0.880944 N\n0.785798 0.134359 0.381275 N\n0.405527 0.325690 0.380653 N\n0.308611 0.039938 0.380944 N\n0.577136 0.372488 0.538354 N\n0.770244 0.025166 0.538499 N\n0.152517 0.102295 0.538533 N\n0.077136 0.127512 0.038354 N\n0.270244 0.474834 0.038499 N\n0.652517 0.397705 0.038533 N\n0.377300 0.260220 0.668208 N\n0.701693 0.181226 0.668295 N\n0.421004 0.058537 0.668252 N\n0.877300 0.239780 0.168208 N\n0.201693 0.318774 0.168295 N\n0.921004 0.441463 0.168252 N\n0.560295 0.229565 0.860010 N\n0.564243 0.105043 0.860134 N\n0.375457 0.165361 0.860091 N\n0.060295 0.270435 0.360010 N\n0.064243 0.394957 0.360134 N\n0.875457 0.334639 0.360091 N\n0.174735 0.428054 0.680359 N\n0.054776 0.198696 0.680185 N\n0.770611 0.373284 0.680250 N\n0.674735 0.071946 0.180359 N\n0.554776 0.301304 0.180185 N\n0.270611 0.126716 0.180250 N\n0.365650 0.264428 0.012704 N\n0.713832 0.184956 0.012708 N\n0.420529 0.050593 0.012708 N\n0.865650 0.235572 0.512704 N\n0.213832 0.315044 0.512708 N\n0.920529 0.449407 0.512708 N\n0.731313 0.276302 0.836905 N\n0.048799 0.496184 0.836908 N\n0.219880 0.227525 0.836931 N\n0.231313 0.223698 0.336905 N\n0.548799 0.003816 0.336908 N\n0.719880 0.272475 0.336931 N\n0.520040 0.337078 0.846546 N\n0.745662 0.071404 0.846665 N\n0.234351 0.091456 0.846585 N\n0.020040 0.162922 0.346546 N\n0.245662 0.428596 0.346665 N\n0.734351 0.408544 0.346585 N\n0.122101 0.413564 0.991149 N\n0.059258 0.232185 0.991020 N\n0.818551 0.354284 0.991124 N\n0.622101 0.086436 0.491149 N\n0.559258 0.267815 0.491020 N\n0.318551 0.145716 0.491124 N\n0.403873 0.401563 0.624171 N\n0.900581 0.097207 0.624528 N\n0.195613 0.001132 0.624311 N\n0.903873 0.098437 0.124171 N\n0.400581 0.402793 0.124528 N\n0.695613 0.498868 0.124311 N\n0.120401 0.321454 0.801729 N\n0.921980 0.279137 0.801667 N\n0.957648 0.399467 0.801762 N\n0.620401 0.178546 0.301729 N\n0.421980 0.220863 0.301667 N\n0.457648 0.100533 0.301762 N\n",
"nsites": 288,
"nelements": 3,
"elements": [
"Mg",
"W",
"N"
],
"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,
"energy_per_atom": -7.2327427275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2031.04590552,
"band_gap": 3.7059,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0042511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.884000Z",
"spacegroup": 159
}
]
}