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{
"id": "mp-1205237",
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"structure_string": "Ti12 C240 Cl48\n1.0\n-13.393756 0.000000 0.872800\n0.020160 0.000000 -18.322818\n0.000000 -19.434273 0.000000\nTi C Cl\n12 240 48\ndirect\n0.159375 0.896274 0.243660 Ti\n0.659375 0.396274 0.256340 Ti\n0.840625 0.103726 0.756340 Ti\n0.340625 0.603726 0.743660 Ti\n0.870859 0.141011 0.410271 Ti\n0.370859 0.641011 0.089729 Ti\n0.129141 0.858989 0.589729 Ti\n0.629141 0.358989 0.910271 Ti\n0.596883 0.048185 0.144907 Ti\n0.096883 0.548185 0.355093 Ti\n0.403117 0.951815 0.855093 Ti\n0.903117 0.451815 0.644907 Ti\n0.948233 0.565870 0.887465 C\n0.448233 0.065870 0.612535 C\n0.051767 0.434130 0.112535 C\n0.551767 0.934130 0.387465 C\n0.891133 0.582403 0.826477 C\n0.391133 0.082403 0.673523 C\n0.108867 0.417597 0.173523 C\n0.608867 0.917597 0.326477 C\n0.785724 0.575471 0.844608 C\n0.285724 0.075471 0.655392 C\n0.214276 0.424529 0.155392 C\n0.714276 0.924529 0.344608 C\n0.777876 0.554784 0.916663 C\n0.277876 0.054784 0.583337 C\n0.222124 0.445216 0.083337 C\n0.722124 0.945216 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C\n0.193798 0.154721 0.924558 C\n0.693798 0.654721 0.575442 C\n0.693908 0.877660 0.955790 C\n0.193908 0.377660 0.544210 C\n0.306092 0.122340 0.044210 C\n0.806092 0.622340 0.455790 C\n0.854849 0.933768 0.913608 C\n0.354849 0.433768 0.586392 C\n0.145151 0.066232 0.086392 C\n0.645151 0.566232 0.413608 C\n0.955342 0.927811 0.940084 C\n0.455342 0.427811 0.559916 C\n0.044658 0.072189 0.059916 C\n0.544658 0.572189 0.440084 C\n0.947362 0.907148 0.012146 C\n0.447362 0.407148 0.487854 C\n0.052638 0.092852 0.987854 C\n0.552638 0.592852 0.512146 C\n0.842006 0.900358 0.030341 C\n0.342006 0.400358 0.469659 C\n0.157994 0.099642 0.969659 C\n0.657994 0.599642 0.530341 C\n0.784871 0.917056 0.969352 C\n0.284871 0.417056 0.530648 C\n0.215129 0.082944 0.030648 C\n0.715129 0.582944 0.469352 C\n0.008861 0.929721 0.223451 Cl\n0.508861 0.429721 0.276549 Cl\n0.991139 0.070279 0.776549 Cl\n0.491139 0.570279 0.723451 Cl\n0.237206 0.976227 0.311866 Cl\n0.737206 0.476227 0.188134 Cl\n0.762794 0.023773 0.688134 Cl\n0.262794 0.523773 0.811866 Cl\n0.243041 0.888780 0.147626 Cl\n0.743041 0.388780 0.352374 Cl\n0.756959 0.111220 0.852374 Cl\n0.256959 0.611220 0.647626 Cl\n0.146179 0.789028 0.293464 Cl\n0.646179 0.289028 0.206536 Cl\n0.853821 0.210972 0.706536 Cl\n0.353821 0.710972 0.793464 Cl\n0.926261 0.255670 0.403327 Cl\n0.426261 0.755670 0.096673 Cl\n0.073739 0.744330 0.596673 Cl\n0.573739 0.244330 0.903327 Cl\n0.978887 0.069220 0.367094 Cl\n0.478887 0.569220 0.132906 Cl\n0.021113 0.930780 0.632906 Cl\n0.521113 0.430780 0.867094 Cl\n0.844405 0.112181 0.518349 Cl\n0.344405 0.612181 0.981651 Cl\n0.155595 0.887819 0.481651 Cl\n0.655595 0.387819 0.018349 Cl\n0.732553 0.129243 0.350751 Cl\n0.232553 0.629243 0.149249 Cl\n0.267447 0.870757 0.649249 Cl\n0.767447 0.370757 0.850751 Cl\n0.618215 0.135022 0.067973 Cl\n0.118215 0.635022 0.432027 Cl\n0.381785 0.864978 0.932027 Cl\n0.881785 0.364978 0.567973 Cl\n0.520601 0.088111 0.235702 Cl\n0.020601 0.588111 0.264298 Cl\n0.479399 0.911889 0.764298 Cl\n0.979399 0.411889 0.735702 Cl\n0.743543 0.013384 0.174353 Cl\n0.243543 0.513384 0.325647 Cl\n0.256457 0.986616 0.825647 Cl\n0.756457 0.486616 0.674353 Cl\n0.507938 0.955937 0.099857 Cl\n0.007938 0.455937 0.400143 Cl\n0.492062 0.044063 0.900143 Cl\n0.992062 0.544063 0.599857 Cl\n",
"nsites": 300,
"nelements": 3,
"elements": [
"Ti",
"C",
"Cl"
],
"chemical_system": "C-Cl-Ti",
"density": 1.7962174309901986,
"density_atomic": 0.06290561958863433,
"volume": 4769.049283066014,
"volume_molar": 9.573295358000207,
"formula_full": "Ti12 C240 Cl48",
"formula_reduced": "Ti(C5Cl)4",
"formula_anonymous": "AB4C20",
"energy": -2430.27790533,
"energy_per_atom": -8.1009263511,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2400.80590533,
"band_gap": 1.1041,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.104000Z",
"spacegroup": 14
},
{
"id": "mp-23984",
"created_at": "2022-09-04T14:47:29.470762Z",
"structure_string": "Ga8 H144 C24 N72 F48\n1.0\n14.229827 0.000000 0.000000\n0.000000 14.229827 0.000000\n0.000000 0.000000 14.229827\nH C N F Ga\n144 24 72 48 8\ndirect\n0.897332 0.814276 0.530302 H\n0.530302 0.897332 0.814276 H\n0.814276 0.530302 0.897332 H\n0.685724 0.469698 0.397332 H\n0.030302 0.602668 0.185724 H\n0.185724 0.030302 0.602668 H\n0.969698 0.102668 0.314276 H\n0.469698 0.397332 0.685724 H\n0.314276 0.969698 0.102668 H\n0.397332 0.685724 0.469698 H\n0.102668 0.314276 0.969698 H\n0.602668 0.185724 0.030302 H\n0.102668 0.185724 0.469698 H\n0.469698 0.102668 0.185724 H\n0.185724 0.469698 0.102668 H\n0.314276 0.530302 0.602668 H\n0.969698 0.397332 0.814276 H\n0.814276 0.969698 0.397332 H\n0.030302 0.897332 0.685724 H\n0.530302 0.602668 0.314276 H\n0.685724 0.030302 0.897332 H\n0.602668 0.314276 0.530302 H\n0.897332 0.685724 0.030302 H\n0.397332 0.814276 0.969698 H\n0.898683 0.693031 0.512280 H\n0.512280 0.898683 0.693031 H\n0.693031 0.512280 0.898683 H\n0.806969 0.487720 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N\n0.541724 0.720391 0.831612 N\n0.831612 0.541724 0.720391 N\n0.668388 0.458276 0.220391 N\n0.041724 0.779609 0.168388 N\n0.168388 0.041724 0.779609 N\n0.958276 0.279609 0.331612 N\n0.458276 0.220391 0.668388 N\n0.331612 0.958276 0.279609 N\n0.220391 0.668388 0.458276 N\n0.279609 0.331612 0.958276 N\n0.779609 0.168388 0.041724 N\n0.279609 0.168388 0.458276 N\n0.458276 0.279609 0.168388 N\n0.168388 0.458276 0.279609 N\n0.331612 0.541724 0.779609 N\n0.958276 0.220391 0.831612 N\n0.831612 0.958276 0.220391 N\n0.041724 0.720391 0.668388 N\n0.541724 0.779609 0.331612 N\n0.668388 0.041724 0.720391 N\n0.779609 0.331612 0.541724 N\n0.720391 0.668388 0.041724 N\n0.220391 0.831612 0.958276 N\n0.722335 0.669548 0.515478 N\n0.515478 0.722335 0.669548 N\n0.669548 0.515478 0.722335 N\n0.830452 0.484522 0.222335 N\n0.015478 0.777665 0.330452 N\n0.330452 0.015478 0.777665 N\n0.984522 0.277665 0.169548 N\n0.484522 0.222335 0.830452 N\n0.169548 0.984522 0.277665 N\n0.222335 0.830452 0.484522 N\n0.277665 0.169548 0.984522 N\n0.777665 0.330452 0.015478 N\n0.277665 0.330452 0.484522 N\n0.484522 0.277665 0.330452 N\n0.330452 0.484522 0.277665 N\n0.169548 0.515478 0.777665 N\n0.984522 0.222335 0.669548 N\n0.669548 0.984522 0.222335 N\n0.015478 0.722335 0.830452 N\n0.515478 0.777665 0.169548 N\n0.830452 0.015478 0.722335 N\n0.777665 0.169548 0.515478 N\n0.722335 0.830452 0.015478 N\n0.222335 0.669548 0.984522 N\n0.030422 0.630324 0.026135 F\n0.026135 0.030422 0.630324 F\n0.630324 0.026135 0.030422 F\n0.869676 0.973865 0.530422 F\n0.526135 0.469578 0.369676 F\n0.369676 0.526135 0.469578 F\n0.473865 0.969578 0.130324 F\n0.973865 0.530422 0.869676 F\n0.130324 0.473865 0.969578 F\n0.530422 0.869676 0.973865 F\n0.969578 0.130324 0.473865 F\n0.469578 0.369676 0.526135 F\n0.969578 0.369676 0.973865 F\n0.973865 0.969578 0.369676 F\n0.369676 0.973865 0.969578 F\n0.130324 0.026135 0.469578 F\n0.473865 0.530422 0.630324 F\n0.630324 0.473865 0.530422 F\n0.526135 0.030422 0.869676 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Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 296,
"nelements": 5,
"elements": [
"H",
"C",
"N",
"F",
"Ga"
],
"chemical_system": "C-F-Ga-H-N",
"density": 1.6779555163179558,
"density_atomic": 0.10272895033448651,
"volume": 2881.368874462564,
"volume_molar": 5.862165183613624,
"formula_full": "Ga8 H144 C24 N72 F48",
"formula_reduced": "GaH18C3(N3F2)3",
"formula_anonymous": "AB3C6D9E18",
"energy": -1716.6975900999998,
"energy_per_atom": -5.7996540206081075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1668.5295901,
"band_gap": 4.9737,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.029000Z",
"spacegroup": 205
},
{
"id": "mp-1204520",
"created_at": "2022-09-04T14:44:07.503160Z",
"structure_string": "Ag4 B40 P8 H160 C60 N4 Cl8 O12\n1.0\n0.000000 -10.702975 0.000000\n-13.707783 0.000000 4.456944\n0.075357 0.000000 -22.678874\nAg B P H C N Cl O\n4 40 8 160 60 4 8 12\ndirect\n0.446037 0.145268 0.528341 Ag\n0.053963 0.645268 0.028341 Ag\n0.553963 0.854732 0.471659 Ag\n0.946037 0.354732 0.971659 Ag\n0.379977 0.428772 0.560884 B\n0.120023 0.928772 0.060884 B\n0.620023 0.571228 0.439116 B\n0.879977 0.071228 0.939116 B\n0.310763 0.548807 0.590947 B\n0.189237 0.048807 0.090947 B\n0.689237 0.451193 0.409053 B\n0.810763 0.951193 0.909053 B\n0.230069 0.456023 0.534420 B\n0.269931 0.956023 0.034420 B\n0.769931 0.543977 0.465580 B\n0.730069 0.043977 0.965580 B\n0.121674 0.401667 0.573181 B\n0.378326 0.901667 0.073181 B\n0.878326 0.598333 0.426819 B\n0.621674 0.098333 0.926819 B\n0.396102 0.500640 0.641262 B\n0.103898 0.000640 0.141262 B\n0.603898 0.499360 0.358738 B\n0.896102 0.999360 0.858738 B\n0.219202 0.348376 0.619218 B\n0.280798 0.848376 0.119218 B\n0.780798 0.651624 0.380782 B\n0.719202 0.151624 0.880782 B\n0.287048 0.446933 0.680434 B\n0.212952 0.946933 0.180434 B\n0.712952 0.553067 0.319566 B\n0.787048 0.053067 0.819566 B\n0.148157 0.530249 0.600708 B\n0.351843 0.030249 0.100708 B\n0.851843 0.469751 0.399292 B\n0.648157 0.969751 0.899292 B\n0.135867 0.461473 0.653664 B\n0.364133 0.961473 0.153664 B\n0.864133 0.538527 0.346336 B\n0.635867 0.038527 0.846336 B\n0.248126 0.557309 0.665288 B\n0.251874 0.057309 0.165288 B\n0.751874 0.442691 0.334712 B\n0.748126 0.942691 0.834712 B\n0.488362 0.285429 0.623382 P\n0.011638 0.785429 0.123382 P\n0.511638 0.714571 0.376618 P\n0.988362 0.214571 0.876618 P\n0.283378 0.230677 0.485013 P\n0.216622 0.730677 0.985013 P\n0.716622 0.769323 0.514987 P\n0.783378 0.269323 0.014987 P\n0.351859 0.273697 0.703354 H\n0.148141 0.773697 0.203354 H\n0.648141 0.726303 0.296646 H\n0.851859 0.226303 0.796646 H\n0.466631 0.410431 0.526644 H\n0.033369 0.910431 0.026644 H\n0.533369 0.589569 0.473356 H\n0.966631 0.089569 0.973356 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"nsites": 296,
"nelements": 8,
"elements": [
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],
"chemical_system": "Ag-B-C-Cl-H-N-O-P",
"density": 1.2616277681840589,
"density_atomic": 0.08905697575528816,
"volume": 3323.714930690577,
"volume_molar": 6.76212133740956,
"formula_full": "Ag4 B40 P8 H160 C60 N4 Cl8 O12",
"formula_reduced": "AgB10P2H40C15NCl2O3",
"formula_anonymous": "ABC2D2E3F10G15H40",
"energy": -1582.0178482499998,
"energy_per_atom": -5.344654892736486,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1573.77384825,
"band_gap": 2.0022,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.918000Z",
"spacegroup": 14
},
{
"id": "mp-24056",
"created_at": "2022-09-04T14:47:57.050480Z",
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{
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"nsites": 296,
"nelements": 4,
"elements": [
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"chemical_system": "Al-C-H-O",
"density": 1.6060721979901942,
"density_atomic": 0.10551336108484624,
"volume": 2805.331921537199,
"volume_molar": 5.707467469600773,
"formula_full": "Al8 H128 C48 O112",
"formula_reduced": "AlH16(C3O7)2",
"formula_anonymous": "AB6C14D16",
"energy": -1858.79841181,
"energy_per_atom": -6.279724364222973,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1781.8544118100003,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.877000Z",
"spacegroup": 142
},
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Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n",
"nsites": 296,
"nelements": 5,
"elements": [
"H",
"C",
"N",
"F",
"Al"
],
"chemical_system": "Al-C-F-H-N",
"density": 1.5292931760882689,
"density_atomic": 0.10608598190270076,
"volume": 2790.189567849627,
"volume_molar": 5.6766602448223065,
"formula_full": "Al8 H144 C24 N72 F48",
"formula_reduced": "AlH18C3(N3F2)3",
"formula_anonymous": "AB3C6D9E18",
"energy": -1750.5146188499998,
"energy_per_atom": -5.913900739358107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1702.34661885,
"band_gap": 5.3017,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.098000Z",
"spacegroup": 205
},
{
"id": "mp-1199188",
"created_at": "2022-09-04T14:44:04.044407Z",
"structure_string": "Ti8 Si28 H168 C56 Cl24 O8\n1.0\n12.465276 0.000000 -3.559562\n0.000000 17.613396 0.000000\n0.028402 0.000000 18.719800\nTi Si H C Cl O\n8 28 168 56 24 8\ndirect\n0.416222 0.898735 0.948486 Ti\n0.916222 0.601265 0.448486 Ti\n0.583778 0.101265 0.051514 Ti\n0.083778 0.398735 0.551514 Ti\n0.418582 0.988458 0.158488 Ti\n0.918582 0.511542 0.658488 Ti\n0.581418 0.011542 0.841512 Ti\n0.081418 0.488458 0.341512 Ti\n0.556970 0.256461 0.157936 Si\n0.056970 0.243539 0.657936 Si\n0.443030 0.743539 0.842064 Si\n0.943030 0.756461 0.342064 Si\n0.301098 0.149458 0.203750 Si\n0.801098 0.350542 0.703750 Si\n0.698902 0.850542 0.796250 Si\n0.198902 0.649458 0.296250 Si\n0.369377 0.258906 0.153589 Si\n0.869377 0.241094 0.653589 Si\n0.630623 0.741094 0.846411 Si\n0.130623 0.758906 0.346411 Si\n0.116630 0.125248 0.134912 Si\n0.616630 0.374752 0.634912 Si\n0.883370 0.874752 0.865088 Si\n0.383370 0.625248 0.365088 Si\n0.311410 0.156071 0.334435 Si\n0.811410 0.343929 0.834435 Si\n0.688590 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"nsites": 292,
"nelements": 6,
"elements": [
"Ti",
"Si",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Si-Ti",
"density": 1.2075493610957486,
"density_atomic": 0.07101474463716619,
"volume": 4111.822150342272,
"volume_molar": 8.480127318303783,
"formula_full": "Ti8 Si28 H168 C56 Cl24 O8",
"formula_reduced": "Ti2Si7H42C14(Cl3O)2",
"formula_anonymous": "A2B2C6D7E14F42",
"energy": -1534.08816598,
"energy_per_atom": -5.2537265958219175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1513.85616598,
"band_gap": 1.4835,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.009545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.286000Z",
"spacegroup": 14
},
{
"id": "mp-1198563",
"created_at": "2022-09-04T14:45:43.188765Z",
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"nsites": 288,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Na-O-P",
"density": 2.925912225446141,
"density_atomic": 0.07954302636256073,
"volume": 3620.6819525231904,
"volume_molar": 7.5709223490577395,
"formula_full": "Na80 Fe16 P32 O128 F32",
"formula_reduced": "Na5FeP2(O4F)2",
"formula_anonymous": "AB2C2D5E8",
"energy": -1858.50830281,
"energy_per_atom": -6.453153829201389,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1719.69230281,
"band_gap": 2.4129,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0001978,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.852000Z",
"spacegroup": 61
},
{
"id": "mp-1200292",
"created_at": "2022-09-04T14:42:41.430632Z",
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Si\n0.202083 0.180748 0.305516 Si\n0.797917 0.819252 0.694484 Si\n0.702083 0.680748 0.194484 Si\n0.297917 0.319252 0.805516 Si\n0.280368 0.558671 0.122142 O\n0.719632 0.441329 0.877858 O\n0.780368 0.058671 0.377858 O\n0.219632 0.941329 0.622142 O\n0.443844 0.566125 0.189596 O\n0.556156 0.433875 0.810404 O\n0.943844 0.066125 0.310404 O\n0.056156 0.933875 0.689596 O\n0.546401 0.547616 0.298451 O\n0.453599 0.452384 0.701549 O\n0.046401 0.047616 0.201549 O\n0.953599 0.952384 0.798451 O\n0.421908 0.566931 0.396898 O\n0.578092 0.433069 0.603102 O\n0.921908 0.066931 0.103102 O\n0.078092 0.933069 0.896898 O\n0.230996 0.544403 0.376965 O\n0.769004 0.455597 0.623035 O\n0.730996 0.044403 0.123035 O\n0.269004 0.955597 0.876965 O\n0.274700 0.547829 0.251836 O\n0.725300 0.452171 0.748164 O\n0.774700 0.047829 0.248164 O\n0.225300 0.952171 0.751836 O\n0.270950 0.346715 0.122974 O\n0.729050 0.653285 0.877026 O\n0.770950 0.846715 0.377026 O\n0.229050 0.153285 0.622974 O\n0.427786 0.333218 0.195132 O\n0.572214 0.666782 0.804868 O\n0.927786 0.833218 0.304868 O\n0.072214 0.166782 0.695132 O\n0.531778 0.343778 0.303955 O\n0.468222 0.656222 0.696045 O\n0.031778 0.843778 0.196045 O\n0.968222 0.156222 0.803955 O\n0.424859 0.331136 0.411394 O\n0.575141 0.668864 0.588606 O\n0.924859 0.831136 0.088606 O\n0.075141 0.168864 0.911394 O\n0.237246 0.348970 0.379368 O\n0.762754 0.651030 0.620632 O\n0.737246 0.848970 0.120632 O\n0.262754 0.151030 0.879368 O\n0.257512 0.362210 0.251663 O\n0.742488 0.637790 0.748337 O\n0.757512 0.862210 0.248337 O\n0.242488 0.137790 0.751663 O\n0.350791 0.451574 0.181005 O\n0.649209 0.548426 0.818995 O\n0.850791 0.951574 0.318995 O\n0.149209 0.048426 0.681005 O\n0.346699 0.449339 0.421984 O\n0.653301 0.550661 0.578017 O\n0.846699 0.949339 0.078017 O\n0.153301 0.050661 0.921983 O\n0.122888 0.625230 0.085633 O\n0.877112 0.374770 0.914367 O\n0.622888 0.125230 0.414367 O\n0.377112 0.874770 0.585633 O\n0.110750 0.495866 0.107551 O\n0.889250 0.504134 0.892448 O\n0.610750 0.995866 0.392448 O\n0.389250 0.004134 0.607552 O\n0.081402 0.366329 0.097786 O\n0.918598 0.633671 0.902214 O\n0.581402 0.866329 0.402214 O\n0.418598 0.133671 0.597786 O\n0.141213 0.629636 0.299588 O\n0.858787 0.370364 0.700412 O\n0.641213 0.129636 0.200412 O\n0.358787 0.870364 0.799588 O\n0.099418 0.502693 0.290203 O\n0.900582 0.497307 0.709797 O\n0.599418 0.002693 0.209797 O\n0.400582 0.997307 0.790203 O\n0.081292 0.372725 0.305074 O\n0.918708 0.627275 0.694926 O\n0.581292 0.872725 0.194926 O\n0.418708 0.127275 0.805074 O\n0.296437 0.551478 0.496735 O\n0.703563 0.448522 0.503265 O\n0.796437 0.051478 0.003265 O\n0.203563 0.948522 0.996735 O\n0.290577 0.352491 0.502365 O\n0.709423 0.647509 0.497635 O\n0.790577 0.852491 0.997635 O\n0.209423 0.147509 0.002365 O\n0.158940 0.249715 0.076185 O\n0.841060 0.750285 0.923815 O\n0.658940 0.749715 0.423815 O\n0.341060 0.250285 0.576185 O\n0.164692 0.256286 0.301316 O\n0.835308 0.743714 0.698684 O\n0.664692 0.756286 0.198684 O\n0.335308 0.243714 0.801316 O\n0.567429 0.247447 0.217838 O\n0.432571 0.752553 0.782162 O\n0.067429 0.747447 0.282162 O\n0.932571 0.252553 0.717838 O\n0.569186 0.247547 0.389807 O\n0.430814 0.752453 0.610193 O\n0.069186 0.747547 0.110193 O\n0.930814 0.252453 0.889807 O\n0.259042 0.950302 0.120138 O\n0.740958 0.049698 0.879862 O\n0.759042 0.450302 0.379862 O\n0.240958 0.549698 0.620138 O\n0.424824 0.947987 0.186036 O\n0.575176 0.052013 0.813964 O\n0.924824 0.447987 0.313964 O\n0.075176 0.552013 0.686036 O\n0.509662 0.931873 0.300976 O\n0.490338 0.068127 0.699024 O\n0.009662 0.431873 0.199024 O\n0.990338 0.568127 0.800976 O\n0.433309 0.947691 0.418545 O\n0.566691 0.052309 0.581455 O\n0.933309 0.447691 0.081455 O\n0.066691 0.552309 0.918545 O\n0.247095 0.935308 0.379263 O\n0.752905 0.064692 0.620737 O\n0.747095 0.435308 0.120736 O\n0.252905 0.564692 0.879263 O\n0.254949 0.940211 0.249441 O\n0.745051 0.059789 0.750559 O\n0.754949 0.440211 0.250559 O\n0.245051 0.559789 0.749441 O\n0.282863 0.158921 0.120350 O\n0.717137 0.841079 0.879650 O\n0.782863 0.658921 0.379650 O\n0.217137 0.341079 0.620350 O\n0.449194 0.145964 0.185496 O\n0.550806 0.854036 0.814504 O\n0.949194 0.645964 0.314504 O\n0.050806 0.354036 0.685496 O\n0.527311 0.151639 0.303909 O\n0.472689 0.848361 0.696091 O\n0.027311 0.651639 0.196091 O\n0.972689 0.348361 0.803909 O\n0.435006 0.156013 0.417524 O\n0.564994 0.843987 0.582476 O\n0.935006 0.656013 0.082476 O\n0.064994 0.343987 0.917524 O\n0.249680 0.167635 0.376938 O\n0.750320 0.832365 0.623062 O\n0.749680 0.667635 0.123062 O\n0.250320 0.332365 0.876938 O\n0.285716 0.169286 0.250011 O\n0.714284 0.830714 0.749989 O\n0.785716 0.669286 0.249989 O\n0.214284 0.330714 0.750011 O\n0.308884 0.052901 0.194490 O\n0.691116 0.947099 0.805510 O\n0.808884 0.552901 0.305510 O\n0.191116 0.447099 0.694490 O\n0.316460 0.051803 0.414986 O\n0.683540 0.948197 0.585014 O\n0.816460 0.551803 0.085014 O\n0.183540 0.448197 0.914986 O\n0.111754 0.871630 0.081475 O\n0.888246 0.128370 0.918525 O\n0.611754 0.371630 0.418525 O\n0.388246 0.628370 0.581475 O\n0.086734 0.001574 0.084713 O\n0.913266 0.998426 0.915287 O\n0.586734 0.501574 0.415287 O\n0.413266 0.498426 0.584713 O\n0.091437 0.131698 0.106051 O\n0.908563 0.868302 0.893949 O\n0.591437 0.631698 0.393949 O\n0.408563 0.368302 0.606051 O\n0.115419 0.871247 0.309846 O\n0.884581 0.128752 0.690154 O\n0.615419 0.371248 0.190154 O\n0.384581 0.628753 0.809846 O\n0.113820 0.003010 0.313803 O\n0.886180 0.996990 0.686197 O\n0.613820 0.503010 0.186197 O\n0.386180 0.496990 0.813803 O\n0.108357 0.132409 0.292718 O\n0.891643 0.867591 0.707282 O\n0.608357 0.632409 0.207282 O\n0.391643 0.367591 0.792718 O\n0.290027 0.957501 0.503940 O\n0.709973 0.042499 0.496060 O\n0.790027 0.457501 0.996060 O\n0.209973 0.542499 0.003940 O\n0.288302 0.148181 0.501336 O\n0.711698 0.851819 0.498664 O\n0.788302 0.648181 0.998664 O\n0.211698 0.351819 0.001336 O\n",
"nsites": 288,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6982993690291477,
"density_atomic": 0.051065242616359426,
"volume": 5639.843957340475,
"volume_molar": 11.7930326998402,
"formula_full": "Si96 O192",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -2408.82866243,
"energy_per_atom": -8.363988411215278,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2276.92466243,
"band_gap": 5.7088,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.444000Z",
"spacegroup": 14
}
]
}