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{
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{
"id": "mp-775203",
"created_at": "2022-09-04T14:39:13.369197Z",
"structure_string": "Li8 Sc1 Fe7 Si16 O48\n1.0\n7.342791 0.000000 0.000000\n-2.028198 9.324811 0.000000\n-1.248728 -3.275027 12.748763\nLi Sc Fe Si O\n8 1 7 16 48\ndirect\n0.250689 0.999773 0.374572 Li\n0.247925 0.503532 0.128613 Li\n0.750205 0.499729 0.374873 Li\n0.247041 0.995823 0.873890 Li\n0.249843 0.500022 0.624895 Li\n0.749380 0.000704 0.125820 Li\n0.754347 0.502595 0.874617 Li\n0.748566 0.000477 0.625365 Li\n0.426040 0.323859 0.948860 Sc\n0.574561 0.678888 0.052441 Fe\n0.071514 0.175927 0.052366 Fe\n0.926636 0.823462 0.448413 Fe\n0.573402 0.676031 0.551459 Fe\n0.426475 0.323250 0.448739 Fe\n0.073170 0.176381 0.551142 Fe\n0.926019 0.824178 0.948504 Fe\n0.327585 0.942194 0.104181 Si\n0.988818 0.781057 0.193398 Si\n0.513301 0.720016 0.307466 Si\n0.829179 0.443308 0.104862 Si\n0.326335 0.940799 0.603298 Si\n0.173617 0.558809 0.396243 Si\n0.487044 0.281109 0.194389 Si\n0.011690 0.219524 0.307357 Si\n0.987249 0.779916 0.692516 Si\n0.512320 0.717335 0.806324 Si\n0.828217 0.440998 0.602244 Si\n0.172440 0.560250 0.896648 Si\n0.672994 0.059059 0.396761 Si\n0.489183 0.280191 0.690086 Si\n0.008722 0.218340 0.806856 Si\n0.673298 0.055060 0.895368 Si\n0.176084 0.974307 0.016003 O\n0.480179 0.855281 0.057538 O\n0.205653 0.851975 0.177741 O\n0.841517 0.809723 0.101407 O\n0.544713 0.899585 0.323724 O\n0.682682 0.479566 0.016887 O\n0.175211 0.973898 0.515366 O\n0.529265 0.641876 0.187816 O\n0.296333 0.647997 0.322378 O\n0.336382 0.309676 0.104419 O\n0.022680 0.647362 0.443172 O\n0.972581 0.859624 0.312903 O\n0.045132 0.399280 0.323098 O\n0.959614 0.601612 0.178438 O\n0.024304 0.139771 0.187454 O\n0.477018 0.851840 0.556554 O\n0.977754 0.352683 0.057504 O\n0.660230 0.690930 0.399399 O\n0.204189 0.852178 0.677615 O\n0.702706 0.352908 0.176844 O\n0.474661 0.359911 0.314239 O\n0.324401 0.525920 0.484366 O\n0.455262 0.101533 0.177792 O\n0.839996 0.809173 0.600778 O\n0.159526 0.190095 0.398634 O\n0.546041 0.896580 0.821055 O\n0.676458 0.474491 0.515049 O\n0.527769 0.638321 0.686763 O\n0.294858 0.647677 0.821864 O\n0.794874 0.149663 0.323501 O\n0.340731 0.308825 0.598730 O\n0.521545 0.146862 0.443740 O\n0.020288 0.648039 0.942075 O\n0.971627 0.857747 0.812259 O\n0.044823 0.398942 0.825337 O\n0.955970 0.600210 0.676025 O\n0.026272 0.142295 0.686993 O\n0.980081 0.353505 0.555282 O\n0.658984 0.690286 0.899354 O\n0.706604 0.348748 0.674606 O\n0.473364 0.360038 0.808962 O\n0.323014 0.531509 0.986543 O\n0.824123 0.025877 0.484615 O\n0.455112 0.100601 0.675346 O\n0.152142 0.185705 0.898268 O\n0.791468 0.147369 0.821465 O\n0.522970 0.141879 0.943870 O\n0.825000 0.023535 0.983664 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Sc",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Sc-Si",
"density": 3.250538774425192,
"density_atomic": 0.09164752358349068,
"volume": 872.9095656045762,
"volume_molar": 6.570980343526515,
"formula_full": "Li8 Sc1 Fe7 Si16 O48",
"formula_reduced": "Li8ScFe7(SiO3)16",
"formula_anonymous": "AB7C8D16E48",
"energy": -631.67799368,
"energy_per_atom": -7.895974921,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -582.90999368,
"band_gap": 2.4191,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 35.0912584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.717000Z",
"spacegroup": 1
},
{
"id": "mp-778010",
"created_at": "2022-09-04T14:39:13.454392Z",
"structure_string": "La4 Ta8 N4 O20\n1.0\n5.527844 0.000000 0.000000\n0.005100 7.741412 0.000000\n0.079838 0.006335 11.316943\nLa Ta N O\n4 8 4 20\ndirect\n0.446079 0.252215 0.965140 La\n0.950755 0.747598 0.536569 La\n0.043649 0.252329 0.454582 La\n0.551114 0.746241 0.041375 La\n0.962519 0.004101 0.858901 Ta\n0.959819 0.497460 0.859369 Ta\n0.456502 0.003601 0.643225 Ta\n0.458283 0.495494 0.642080 Ta\n0.536195 0.007285 0.356271 Ta\n0.536141 0.504627 0.349843 Ta\n0.049899 0.503468 0.146769 Ta\n0.037012 0.993482 0.142978 Ta\n0.047132 0.249138 0.852281 N\n0.453822 0.248568 0.359563 N\n0.373552 0.555892 0.207625 N\n0.949247 0.750927 0.144486 N\n0.228911 0.964390 0.975973 O\n0.229204 0.535858 0.973325 O\n0.849278 0.750230 0.874671 O\n0.626537 0.447381 0.786397 O\n0.628128 0.051699 0.786174 O\n0.133333 0.941806 0.710795 O\n0.133583 0.557932 0.710741 O\n0.544534 0.750298 0.643497 O\n0.353027 0.249160 0.623687 O\n0.733939 0.465516 0.531393 O\n0.727821 0.033066 0.526248 O\n0.270409 0.962784 0.479020 O\n0.272374 0.536028 0.479206 O\n0.654427 0.749077 0.383677 O\n0.873403 0.443006 0.291789 O\n0.871683 0.055536 0.290435 O\n0.369929 0.944822 0.211307 O\n0.145901 0.248926 0.119915 O\n0.771717 0.464132 0.018558 O\n0.770142 0.035933 0.022133 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"La",
"Ta",
"N",
"O"
],
"chemical_system": "La-N-O-Ta",
"density": 8.157903430601777,
"density_atomic": 0.07433569608155997,
"volume": 484.2895391804949,
"volume_molar": 8.101277148723543,
"formula_full": "La4 Ta8 N4 O20",
"formula_reduced": "LaTa2NO5",
"formula_anonymous": "ABC2D5",
"energy": -361.98069886,
"energy_per_atom": -10.055019412777778,
"energy_above_hull": null,
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"energy_uncorrected": -346.79669886,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.688000Z",
"spacegroup": 1
},
{
"id": "mp-753883",
"created_at": "2022-09-04T14:39:17.381882Z",
"structure_string": "La4 Bi2 O9\n1.0\n5.848957 0.000000 0.000000\n-0.133020 5.853147 0.000000\n-0.567423 -2.857353 8.764783\nLa Bi O\n4 2 9\ndirect\n0.479866 0.510131 0.001440 La\n0.015531 0.652399 0.294945 La\n0.505320 0.826014 0.638182 La\n0.457530 0.149111 0.283016 La\n0.927874 0.996487 0.017087 Bi\n0.075889 0.243197 0.607407 Bi\n0.740078 0.852264 0.167705 O\n0.233379 0.338126 0.147000 O\n0.802980 0.932638 0.519565 O\n0.728569 0.334462 0.152469 O\n0.273829 0.482851 0.491227 O\n0.218854 0.815826 0.112329 O\n0.267892 0.978778 0.453805 O\n0.682719 0.710896 0.837554 O\n0.318687 0.184156 0.780936 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"La",
"Bi",
"O"
],
"chemical_system": "Bi-La-O",
"density": 6.184685690029986,
"density_atomic": 0.049989895725049194,
"volume": 300.0606379037459,
"volume_molar": 12.046715986611662,
"formula_full": "La4 Bi2 O9",
"formula_reduced": "La4Bi2O9",
"formula_anonymous": "A2B4C9",
"energy": -118.29230984,
"energy_per_atom": -7.886153989333334,
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"updated_at": "2021-11-28T01:34:42.256000Z",
"spacegroup": 1
},
{
"id": "mp-1233179",
"created_at": "2022-09-04T14:39:13.524046Z",
"structure_string": "Ho2 Mg1 Ag2 W4 O16\n1.0\n0.144300 -0.013070 -7.352264\n-3.935605 -5.881473 3.061001\n-3.922355 5.903920 3.144626\nHo Mg Ag W O\n2 1 2 4 16\ndirect\n0.016103 0.719507 0.272321 Ho\n0.007002 0.260239 0.744361 Ho\n0.490298 0.161283 0.422136 Mg\n0.548946 0.758358 0.656061 Ag\n0.486084 0.432461 0.225032 Ag\n0.001431 0.236348 0.251512 W\n0.005743 0.742359 0.767354 W\n0.512650 0.848113 0.145396 W\n0.494859 0.137973 0.859038 W\n0.805138 0.371166 0.132356 O\n0.206080 0.614203 0.880945 O\n0.207654 0.855595 0.633475 O\n0.801041 0.130902 0.383157 O\n0.691294 0.724794 0.198349 O\n0.354685 0.288729 0.824087 O\n0.367733 0.845114 0.303540 O\n0.657605 0.181085 0.707740 O\n0.915647 0.707265 0.951418 O\n0.101205 0.289428 0.068421 O\n0.152199 0.088344 0.332559 O\n0.908208 0.923877 0.698116 O\n0.673496 0.985948 0.996362 O\n0.344479 0.006793 0.022114 O\n0.771067 0.487705 0.541251 O\n0.201573 0.479199 0.473970 O\n",
"nsites": 25,
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"elements": [
"Ho",
"Mg",
"Ag",
"W",
"O"
],
"chemical_system": "Ag-Ho-Mg-O-W",
"density": 7.735101701659932,
"density_atomic": 0.07459054996962781,
"volume": 335.1631005560307,
"volume_molar": 8.073597476425805,
"formula_full": "Ho2 Mg1 Ag2 W4 O16",
"formula_reduced": "Ho2MgAg2(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -206.48019709,
"energy_per_atom": -8.2592078836,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:34.964000Z",
"spacegroup": 1
},
{
"id": "mp-1233808",
"created_at": "2022-09-04T14:39:13.558073Z",
"structure_string": "Mg1 Mn4 Cu2 P6 O24\n1.0\n9.961936 -0.283376 -0.192293\n4.751451 6.904797 -0.340967\n4.798373 1.977165 6.644712\nMg Mn Cu P O\n1 4 2 6 24\ndirect\n0.253351 0.215642 0.278013 Mg\n0.113397 0.155727 0.110939 Mn\n0.381315 0.387760 0.349419 Mn\n0.675688 0.647021 0.629797 Mn\n0.822353 0.873780 0.851166 Mn\n0.981711 0.989617 0.002221 Cu\n0.517717 0.498011 0.510160 Cu\n0.021862 0.760577 0.425904 P\n0.474846 0.074283 0.741286 P\n0.748524 0.468466 0.033223 P\n0.251608 0.536095 0.963752 P\n0.549309 0.928349 0.268253 P\n0.955885 0.230943 0.568909 P\n0.096939 0.276791 0.540975 O\n0.307977 0.469638 0.135587 O\n0.056235 0.919436 0.216556 O\n0.470815 0.115665 0.336744 O\n0.927164 0.862973 0.588178 O\n0.202585 0.614966 0.439567 O\n0.294766 0.057731 0.889010 O\n0.437473 0.285359 0.585023 O\n0.198836 0.361334 0.025401 O\n0.599352 0.464815 0.243656 O\n0.092837 0.728649 0.964757 O\n0.410007 0.950687 0.224154 O\n0.581758 0.065653 0.822945 O\n0.899388 0.259219 0.031137 O\n0.408130 0.542078 0.768171 O\n0.830977 0.607263 0.978523 O\n0.582532 0.730919 0.432471 O\n0.726085 0.925103 0.097796 O\n0.776121 0.396582 0.582663 O\n0.030726 0.165389 0.381222 O\n0.568460 0.912158 0.638591 O\n0.929041 0.060955 0.762795 O\n0.665299 0.526549 0.895306 O\n0.916072 0.676006 0.435729 O\n",
"nsites": 37,
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"elements": [
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"P",
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"density": 3.270613251280236,
"density_atomic": 0.07744665197519898,
"volume": 477.74821837164296,
"volume_molar": 7.775856807765546,
"formula_full": "Mg1 Mn4 Cu2 P6 O24",
"formula_reduced": "MgMn4Cu2(PO4)6",
"formula_anonymous": "AB2C4D6E24",
"energy": -282.33955693,
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"updated_at": "2021-11-28T01:34:26.376000Z",
"spacegroup": 1
},
{
"id": "mp-1076768",
"created_at": "2022-09-04T14:39:13.612513Z",
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{
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"structure_string": "Bi2 Pb3 F12\n1.0\n4.323931 0.000000 0.000000\n2.147002 3.765766 0.000000\n1.870010 0.785183 17.136525\nBi Pb F\n2 3 12\ndirect\n0.297222 0.099253 0.387661 Bi\n0.725777 0.660774 0.178423 Bi\n0.023518 0.042975 0.991191 Pb\n0.416362 0.471131 0.792341 Pb\n0.802861 0.843400 0.592390 Pb\n0.336122 0.453705 0.934360 F\n0.068268 0.123957 0.839703 F\n0.151063 0.137367 0.530565 F\n0.771886 0.813417 0.742644 F\n0.493476 0.496609 0.382642 F\n0.453089 0.474258 0.633535 F\n0.870455 0.092263 0.145372 F\n0.801186 0.829397 0.449228 F\n0.762245 0.878638 0.299926 F\n0.148145 0.247823 0.253385 F\n0.213089 0.465776 0.108054 F\n0.621237 0.769257 0.038582 F\n",
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{
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{
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{
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{
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"elements": [
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},
{
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}