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{
"id": "mp-1518254",
"created_at": "2022-09-04T14:48:00.603622Z",
"structure_string": "Ba1 Sr1 Sm1 Bi1 O6\n1.0\n0.000000 -4.381053 -4.381053\n4.381053 0.000000 -4.381053\n4.381053 -4.381053 0.000000\nBa Sr Sm Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Bi\n0.758375 0.241625 0.241625 O\n0.241625 0.758375 0.758375 O\n0.758375 0.241625 0.758375 O\n0.241625 0.758375 0.241625 O\n0.758375 0.758375 0.241625 O\n0.241625 0.241625 0.758375 O\n",
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{
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"structure_string": "Ca2 Ag2 As2 O8\n1.0\n2.973302 -4.763550 0.000000\n2.973302 4.763550 0.000000\n0.000000 0.000000 7.154223\nCa Ag As O\n2 2 2 8\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.311815 0.688185 0.750000 Ag\n0.688185 0.311815 0.250000 Ag\n0.651540 0.348460 0.750000 As\n0.348460 0.651540 0.250000 As\n0.758326 0.241674 0.557685 O\n0.241674 0.758326 0.442315 O\n0.241674 0.758326 0.057685 O\n0.758326 0.241674 0.942315 O\n0.775048 0.692659 0.750000 O\n0.224952 0.307341 0.250000 O\n0.307341 0.224952 0.750000 O\n0.692658 0.775048 0.250000 O\n",
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{
"id": "mp-1022952",
"created_at": "2022-09-04T14:48:00.030002Z",
"structure_string": "Mg12 Mn2 B2\n1.0\n4.674500 0.000000 0.000000\n0.000000 6.060148 0.000000\n0.000000 0.000000 10.518294\nMg Mn B\n12 2 2\ndirect\n0.500000 0.249678 0.416913 Mg\n0.500000 0.750322 0.416913 Mg\n0.000000 0.744823 0.088363 Mg\n0.000000 0.255177 0.088363 Mg\n0.000000 0.000000 0.327960 Mg\n0.000000 0.500000 0.323239 Mg\n0.500000 0.749678 0.916913 Mg\n0.500000 0.250322 0.916913 Mg\n0.000000 0.244823 0.588363 Mg\n0.000000 0.755177 0.588363 Mg\n0.000000 0.500000 0.827960 Mg\n0.000000 0.000000 0.823239 Mg\n0.500000 0.000000 0.168684 Mn\n0.500000 0.500000 0.668684 Mn\n0.500000 0.500000 0.169562 B\n0.500000 0.000000 0.669562 B\n",
"nsites": 16,
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"density": 2.3582402374221036,
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"volume": 297.9639345654448,
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"formula_full": "Mg12 Mn2 B2",
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"updated_at": "2021-11-28T01:38:29.509000Z",
"spacegroup": 38
},
{
"id": "mp-1185933",
"created_at": "2022-09-04T14:48:00.030151Z",
"structure_string": "Mn3 Cd1\n1.0\n0.000000 3.162081 3.162081\n3.162081 0.000000 3.162081\n3.162081 3.162081 0.000000\nMn Cd\n3 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cd\n",
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{
"id": "mp-1222881",
"created_at": "2022-09-04T14:48:00.031060Z",
"structure_string": "La1 Mn4 Bi3 O12\n1.0\n0.013147 0.000014 5.504669\n5.982564 0.000019 0.013917\n0.000025 7.691476 0.000020\nLa Mn Bi O\n1 4 3 12\ndirect\n0.514862 0.433435 0.250001 La\n0.000727 0.502088 0.998288 Mn\n0.501272 0.998263 0.500611 Mn\n0.000719 0.502096 0.501704 Mn\n0.501277 0.998251 0.999399 Mn\n0.989997 0.930848 0.249998 Bi\n0.489698 0.569873 0.749998 Bi\n0.011520 0.070459 0.750002 Bi\n0.400004 0.027179 0.250003 O\n0.086793 0.527669 0.249997 O\n0.600383 0.970239 0.750002 O\n0.900034 0.465373 0.749997 O\n0.709598 0.680278 0.041056 O\n0.789620 0.178541 0.452435 O\n0.292304 0.322657 0.545679 O\n0.209833 0.820640 0.954289 O\n0.292302 0.322652 0.954321 O\n0.209839 0.820641 0.545719 O\n0.709596 0.680279 0.458940 O\n0.789622 0.178538 0.047559 O\n",
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"elements": [
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"chemical_system": "Bi-La-Mn-O",
"density": 7.720012006216949,
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"volume": 253.2945464012535,
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"formula_full": "La1 Mn4 Bi3 O12",
"formula_reduced": "LaMn4(BiO4)3",
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"energy": -154.8464189,
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"updated_at": "2021-11-28T01:38:30.873000Z",
"spacegroup": 6
},
{
"id": "mp-1189863",
"created_at": "2022-09-04T14:48:00.038049Z",
"structure_string": "Tm10 Si6\n1.0\n4.159773 -7.204939 0.000000\n4.159773 7.204939 0.000000\n0.000000 0.000000 6.233133\nTm Si\n10 6\ndirect\n0.666667 0.333333 0.500000 Tm\n0.333333 0.666667 0.500000 Tm\n0.333333 0.666667 0.000000 Tm\n0.666667 0.333333 0.000000 Tm\n0.757115 0.757115 0.250000 Tm\n0.242885 0.000000 0.250000 Tm\n0.000000 0.242885 0.250000 Tm\n0.242885 0.242885 0.750000 Tm\n0.757115 0.000000 0.750000 Tm\n0.000000 0.757115 0.750000 Tm\n0.393616 0.393616 0.250000 Si\n0.606384 0.000000 0.250000 Si\n0.000000 0.606384 0.250000 Si\n0.606384 0.606384 0.750000 Si\n0.393616 0.000000 0.750000 Si\n0.000000 0.393616 0.750000 Si\n",
"nsites": 16,
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],
"chemical_system": "Si-Tm",
"density": 8.257044155535059,
"density_atomic": 0.04282364727656221,
"volume": 373.62534528339796,
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"formula_full": "Tm10 Si6",
"formula_reduced": "Tm5Si3",
"formula_anonymous": "A3B5",
"energy": -88.13594812,
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"spacegroup": 193
},
{
"id": "mp-1217900",
"created_at": "2022-09-04T14:48:00.075800Z",
"structure_string": "Ta3 Si3 Ge3\n1.0\n2.455316 -4.252731 0.000000\n2.455316 4.252731 0.000000\n0.000000 0.000000 6.700639\nTa Si Ge\n3 3 3\ndirect\n0.337048 0.168524 0.500000 Ta\n0.831476 0.168524 0.166667 Ta\n0.831476 0.662952 0.833333 Ta\n0.008733 0.504366 0.500000 Si\n0.495634 0.504366 0.166667 Si\n0.495634 0.991267 0.833333 Si\n0.656310 0.828155 0.500000 Ge\n0.171845 0.828155 0.166667 Ge\n0.171845 0.343690 0.833333 Ge\n",
"nsites": 9,
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"elements": [
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"Ge"
],
"chemical_system": "Ge-Si-Ta",
"density": 10.02754533530561,
"density_atomic": 0.06431629020892247,
"volume": 139.93344408958848,
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"formula_full": "Ta3 Si3 Ge3",
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"formula_anonymous": "ABC",
"energy": -68.41947539,
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"spacegroup": 153
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{
"id": "mp-774750",
"created_at": "2022-09-04T14:48:00.131247Z",
"structure_string": "V2 Fe3 Sn1 P6 O24\n1.0\n7.395618 -4.343912 0.000000\n7.395618 4.343912 0.000000\n4.844164 0.000000 7.078051\nV Fe Sn P O\n2 3 1 6 24\ndirect\n0.996698 0.996698 0.996698 V\n0.501023 0.501023 0.501023 V\n0.646667 0.646667 0.646667 Fe\n0.852895 0.852895 0.852895 Fe\n0.354462 0.354462 0.354462 Fe\n0.145076 0.145076 0.145076 Sn\n0.550703 0.950730 0.252505 P\n0.252505 0.550703 0.950730 P\n0.950730 0.252505 0.550703 P\n0.047009 0.746010 0.457366 P\n0.746010 0.457366 0.047009 P\n0.457366 0.047009 0.746010 P\n0.317497 0.503027 0.109967 O\n0.109967 0.317497 0.503027 O\n0.503027 0.109967 0.317497 O\n0.745959 0.937230 0.092091 O\n0.396980 0.984071 0.184196 O\n0.565288 0.753430 0.409523 O\n0.092091 0.745959 0.937230 O\n0.409523 0.565288 0.753430 O\n0.005223 0.818871 0.608685 O\n0.753430 0.409523 0.565288 O\n0.059800 0.906665 0.255797 O\n0.818871 0.608685 0.005223 O\n0.184196 0.396980 0.984071 O\n0.937230 0.092091 0.745959 O\n0.245530 0.590763 0.440175 O\n0.984071 0.184196 0.396980 O\n0.590763 0.440175 0.245530 O\n0.906665 0.255797 0.059800 O\n0.440175 0.245530 0.590763 O\n0.608685 0.005223 0.818871 O\n0.255797 0.059800 0.906665 O\n0.495930 0.891721 0.680439 O\n0.891721 0.680439 0.495930 O\n0.680439 0.495930 0.891721 O\n",
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{
"id": "mp-567994",
"created_at": "2022-09-04T14:48:00.222462Z",
"structure_string": "Er10 Ni4 Te4\n1.0\n1.980922 -7.442289 0.000000\n1.980922 7.442289 0.000000\n0.000000 0.000000 14.856965\nEr Ni Te\n10 4 4\ndirect\n0.040503 0.959497 0.874396 Er\n0.959497 0.040503 0.125604 Er\n0.740014 0.259986 0.629234 Er\n0.959497 0.040503 0.374396 Er\n0.393458 0.606542 0.750000 Er\n0.259986 0.740014 0.370766 Er\n0.259986 0.740014 0.129234 Er\n0.740014 0.259986 0.870766 Er\n0.606542 0.393458 0.250000 Er\n0.040503 0.959497 0.625604 Er\n0.413649 0.586351 0.250000 Ni\n0.186761 0.813239 0.750000 Ni\n0.586351 0.413649 0.750000 Ni\n0.813239 0.186761 0.250000 Ni\n0.384395 0.615605 0.539809 Te\n0.615605 0.384395 0.460191 Te\n0.384395 0.615605 0.960191 Te\n0.615605 0.384395 0.039809 Te\n",
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"formula_full": "Er10 Ni4 Te4",
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{
"id": "mp-1027143",
"created_at": "2022-09-04T14:48:00.248639Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n1.611274 -2.790808 0.000000\n1.611274 2.790808 0.000000\n0.000000 0.000000 36.389276\nMo W Se S\n2 2 2 6\ndirect\n0.000000 0.000000 0.093896 Mo\n0.000000 0.000000 0.469661 Mo\n0.333333 0.666667 0.281780 W\n0.333333 0.666667 0.657540 W\n0.000000 0.000000 0.329080 Se\n0.000000 0.000000 0.234523 Se\n0.000000 0.000000 0.700441 S\n0.333333 0.666667 0.051180 S\n0.333333 0.666667 0.426961 S\n0.333333 0.666667 0.136641 S\n0.333333 0.666667 0.512399 S\n0.000000 0.000000 0.614648 S\n",
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{
"id": "mp-757809",
"created_at": "2022-09-04T14:48:00.260896Z",
"structure_string": "Li24 Mn24 P24 O96\n1.0\n4.913735 -8.510838 0.000000\n4.913735 8.510838 0.000000\n0.000000 0.000000 23.341806\nLi Mn P O\n24 24 24 96\ndirect\n0.101385 0.813401 0.272282 Li\n0.095292 0.764729 0.921479 Li\n0.125811 0.760609 0.595410 Li\n0.313612 0.664295 0.755386 Li\n0.335705 0.649317 0.088719 Li\n0.350683 0.686388 0.422052 Li\n0.186599 0.287984 0.605616 Li\n0.239391 0.365202 0.928744 Li\n0.235271 0.330563 0.254812 Li\n0.634798 0.874189 0.262077 Li\n0.669437 0.904708 0.588145 Li\n0.287984 0.101385 0.438949 Li\n0.712016 0.898615 0.938949 Li\n0.330563 0.095292 0.088145 Li\n0.365202 0.125811 0.762077 Li\n0.764729 0.669437 0.754812 Li\n0.760609 0.634798 0.428744 Li\n0.813401 0.712016 0.105616 Li\n0.649317 0.313612 0.922052 Li\n0.664295 0.350683 0.588719 Li\n0.686388 0.335705 0.255386 Li\n0.874189 0.239391 0.095410 Li\n0.904708 0.235271 0.421479 Li\n0.898615 0.186599 0.772282 Li\n0.994391 0.016832 0.707466 Mn\n0.021963 0.559014 0.042728 Mn\n0.044035 0.466892 0.195796 Mn\n0.062035 0.501754 0.851115 Mn\n0.422856 0.955965 0.862463 Mn\n0.439719 0.937965 0.517782 Mn\n0.983168 0.977559 0.040799 Mn\n0.977559 0.994391 0.874132 Mn\n0.537052 0.978037 0.709395 Mn\n0.440986 0.462948 0.376061 Mn\n0.498246 0.560281 0.184448 Mn\n0.533108 0.577144 0.529130 Mn\n0.466892 0.422856 0.029130 Mn\n0.501754 0.439719 0.684448 Mn\n0.559014 0.537052 0.876061 Mn\n0.462948 0.021963 0.209395 Mn\n0.022441 0.005609 0.374132 Mn\n0.016832 0.022441 0.540799 Mn\n0.560281 0.062035 0.017782 Mn\n0.577144 0.044035 0.362463 Mn\n0.937965 0.498246 0.351115 Mn\n0.955965 0.533108 0.695796 Mn\n0.978037 0.440986 0.542728 Mn\n0.005609 0.983168 0.207466 Mn\n0.092583 0.794623 0.792316 P\n0.082418 0.758775 0.467059 P\n0.136611 0.793306 0.136511 P\n0.294286 0.656238 0.291628 P\n0.361952 0.705714 0.958295 P\n0.343762 0.638048 0.624962 P\n0.206694 0.343305 0.469844 P\n0.205377 0.297960 0.125649 P\n0.241225 0.323643 0.800392 P\n0.656695 0.863389 0.803178 P\n0.676357 0.917582 0.133725 P\n0.702040 0.907417 0.458982 P\n0.297960 0.092583 0.958982 P\n0.323643 0.082418 0.633725 P\n0.343305 0.136611 0.303178 P\n0.758775 0.676357 0.300392 P\n0.794623 0.702040 0.625649 P\n0.793306 0.656695 0.969844 P\n0.656238 0.361952 0.124962 P\n0.638048 0.294286 0.458295 P\n0.705714 0.343762 0.791628 P\n0.863389 0.206694 0.636511 P\n0.917582 0.241225 0.967059 P\n0.907417 0.205377 0.292316 P\n0.044228 0.792725 0.082309 O\n0.085773 0.921619 0.469205 O\n0.013042 0.691738 0.845781 O\n0.134934 0.978683 0.931583 O\n0.039055 0.787604 0.189807 O\n0.016548 0.671390 0.524123 O\n0.244060 0.945630 0.810195 O\n0.131091 0.646365 0.296713 O\n0.127074 0.691838 0.750686 O\n0.310793 0.972764 0.583325 O\n0.306145 0.933528 0.138796 O\n0.147931 0.639466 0.132670 O\n0.252736 0.790816 0.458682 O\n0.170948 0.592098 0.611881 O\n0.066472 0.372618 0.472130 O\n0.267429 0.720684 0.906294 O\n0.027236 0.338028 0.916658 O\n0.054370 0.298431 0.143528 O\n0.021317 0.156251 0.264916 O\n0.078381 0.164154 0.802539 O\n0.264404 0.667773 0.013721 O\n0.279316 0.546745 0.239627 O\n0.332227 0.596631 0.347054 O\n0.209184 0.461920 0.792015 O\n0.403369 0.735596 0.680387 O\n0.421150 0.829052 0.278548 O\n0.491534 0.852069 0.799337 O\n0.308162 0.435236 0.084019 O\n0.353635 0.484726 0.630046 O\n0.360534 0.508466 0.466003 O\n0.212396 0.251451 0.523141 O\n0.407902 0.578850 0.945215 O\n0.453255 0.732571 0.572960 O\n0.515274 0.868909 0.963379 O\n0.564764 0.872926 0.417353 O\n0.156251 0.134934 0.098250 O\n0.207275 0.251503 0.415643 O\n0.308262 0.321304 0.179115 O\n0.164154 0.085773 0.635872 O\n0.328610 0.345158 0.857456 O\n0.538080 0.747264 0.125348 O\n0.298431 0.244060 0.976861 O\n0.654842 0.983452 0.190790 O\n0.338028 0.310793 0.749991 O\n0.372618 0.306145 0.305463 O\n0.678696 0.986958 0.512448 O\n0.748549 0.960945 0.856474 O\n0.251503 0.044228 0.248976 O\n0.748497 0.955772 0.748976 O\n0.251451 0.039055 0.356474 O\n0.321304 0.013042 0.012448 O\n0.627382 0.693855 0.805463 O\n0.661972 0.689207 0.249991 O\n0.345158 0.016548 0.690790 O\n0.701569 0.755940 0.476861 O\n0.461920 0.252736 0.625348 O\n0.671390 0.654842 0.357456 O\n0.835846 0.914227 0.135872 O\n0.691738 0.678696 0.679115 O\n0.792725 0.748497 0.915643 O\n0.843749 0.865066 0.598250 O\n0.435236 0.127074 0.917353 O\n0.484726 0.131091 0.463379 O\n0.546745 0.267429 0.072960 O\n0.592098 0.421150 0.445215 O\n0.787604 0.748549 0.023141 O\n0.639466 0.491534 0.966003 O\n0.646365 0.515274 0.130046 O\n0.691838 0.564764 0.584019 O\n0.508466 0.147931 0.299337 O\n0.578850 0.170948 0.778548 O\n0.596631 0.264404 0.180387 O\n0.790816 0.538080 0.292015 O\n0.667773 0.403369 0.847054 O\n0.720684 0.453255 0.739627 O\n0.735596 0.332227 0.513721 O\n0.921619 0.835846 0.302539 O\n0.978683 0.843749 0.764916 O\n0.945630 0.701569 0.643528 O\n0.972764 0.661972 0.416658 O\n0.732571 0.279316 0.406294 O\n0.933528 0.627382 0.972130 O\n0.829052 0.407902 0.111881 O\n0.747264 0.209184 0.958682 O\n0.852069 0.360534 0.632670 O\n0.693855 0.066472 0.638796 O\n0.689207 0.027236 0.083325 O\n0.872926 0.308162 0.250686 O\n0.868909 0.353635 0.796713 O\n0.755940 0.054370 0.310195 O\n0.983452 0.328610 0.024123 O\n0.960945 0.212396 0.689807 O\n0.865066 0.021317 0.431583 O\n0.986958 0.308262 0.345781 O\n0.914227 0.078381 0.969205 O\n0.955772 0.207275 0.582309 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2018242031145756,
"density_atomic": 0.08605196180725201,
"volume": 1952.3087733467785,
"volume_molar": 6.998260857188831,
"formula_full": "Li24 Mn24 P24 O96",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -1305.06603638,
"energy_per_atom": -7.768250216547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1199.08203638,
"band_gap": 3.4096,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.001133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.284000Z",
"spacegroup": 169
},
{
"id": "mp-1223162",
"created_at": "2022-09-04T14:48:00.050095Z",
"structure_string": "La2 Fe10 Bi8 O30\n1.0\n5.634259 0.002263 -0.001685\n-2.817854 1.628058 4.687983\n-0.010525 -22.781919 4.677860\nLa Fe Bi O\n2 10 8 30\ndirect\n0.189741 0.379575 0.599601 La\n0.589324 0.177886 0.798490 La\n0.022361 0.044456 0.145786 Fe\n0.422141 0.844169 0.345719 Fe\n0.822075 0.645874 0.546588 Fe\n0.224647 0.449636 0.746789 Fe\n0.625225 0.248375 0.945743 Fe\n0.122735 0.244537 0.445225 Fe\n0.515859 0.031616 0.645245 Fe\n0.915233 0.831585 0.846277 Fe\n0.322037 0.644565 0.045951 Fe\n0.722069 0.444522 0.245798 Fe\n0.111487 0.224512 0.301105 Bi\n0.512903 0.020737 0.501497 Bi\n0.910273 0.819572 0.702312 Bi\n0.308642 0.623415 0.901974 Bi\n0.711740 0.424524 0.101273 Bi\n0.012396 0.024392 0.001085 Bi\n0.412877 0.824810 0.201256 Bi\n0.812379 0.625584 0.401640 Bi\n0.625072 0.099313 0.289165 O\n0.026916 0.903910 0.489843 O\n0.431873 0.713128 0.691758 O\n0.829601 0.506589 0.890708 O\n0.224829 0.298575 0.089098 O\n0.314810 0.179098 0.209606 O\n0.715124 0.978395 0.409311 O\n0.116723 0.796510 0.608803 O\n0.516689 0.597027 0.809511 O\n0.915182 0.378966 0.010022 O\n0.202427 0.007303 0.379368 O\n0.620724 0.827884 0.578856 O\n0.019570 0.627408 0.779149 O\n0.401962 0.407429 0.979664 O\n0.802940 0.207965 0.179503 O\n0.105374 0.608006 0.279375 O\n0.501993 0.409703 0.480391 O\n0.905620 0.212800 0.679653 O\n0.308293 0.010404 0.878803 O\n0.705241 0.807954 0.079474 O\n0.565058 0.578667 0.309783 O\n0.964305 0.376273 0.509872 O\n0.364859 0.182767 0.708940 O\n0.764969 0.984648 0.908856 O\n0.164401 0.778955 0.109652 O\n0.174090 0.499551 0.388902 O\n0.576219 0.301448 0.589006 O\n0.977624 0.101580 0.789139 O\n0.375005 0.900008 0.989226 O\n0.774363 0.699391 0.189208 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"La",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-La-O",
"density": 7.69781433271063,
"density_atomic": 0.07757025617733526,
"volume": 644.5769611188827,
"volume_molar": 7.7634663810219156,
"formula_full": "La2 Fe10 Bi8 O30",
"formula_reduced": "LaFe5Bi4O15",
"formula_anonymous": "AB4C5D15",
"energy": -367.59478832,
"energy_per_atom": -7.3518957664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.42478832,
"band_gap": 1.7804000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 50.0004775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.608000Z",
"spacegroup": 1
}
]
}