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{
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"results": [
{
"id": "mp-763339",
"created_at": "2022-09-04T14:45:14.082950Z",
"structure_string": "Fe14 Si4 O24\n1.0\n4.199582 4.201355 0.000000\n-4.199582 4.201355 0.000000\n0.000000 4.151440 12.739479\nFe Si O\n14 4 24\ndirect\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.166497 0.164900 0.163620 Fe\n0.166790 0.672666 0.163240 Fe\n0.626114 0.373886 0.250000 Fe\n0.835100 0.833503 0.336380 Fe\n0.327334 0.833210 0.336760 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.672666 0.166790 0.663240 Fe\n0.164900 0.166497 0.663620 Fe\n0.373886 0.626114 0.750000 Fe\n0.833503 0.835100 0.836380 Fe\n0.833210 0.327334 0.836760 Fe\n0.297373 0.043142 0.913816 Si\n0.702627 0.956858 0.086184 Si\n0.043142 0.297373 0.413816 Si\n0.956858 0.702627 0.586184 Si\n0.263057 0.236185 0.990401 O\n0.263200 0.773726 0.990117 O\n0.736943 0.763815 0.009599 O\n0.736800 0.226274 0.009883 O\n0.435360 0.918537 0.162719 O\n0.898063 0.919627 0.160614 O\n0.417344 0.422196 0.155551 O\n0.926644 0.419980 0.160227 O\n0.580020 0.073356 0.339773 O\n0.577804 0.582656 0.344449 O\n0.080373 0.101937 0.339386 O\n0.081463 0.564640 0.337281 O\n0.236185 0.263057 0.490401 O\n0.773726 0.263200 0.490117 O\n0.226274 0.736800 0.509883 O\n0.763815 0.736943 0.509599 O\n0.919627 0.898063 0.660614 O\n0.918537 0.435360 0.662719 O\n0.419980 0.926644 0.660227 O\n0.422196 0.417344 0.655551 O\n0.582656 0.577804 0.844449 O\n0.073356 0.580020 0.839773 O\n0.564640 0.081463 0.837281 O\n0.101937 0.080373 0.839386 O\n",
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"formula_full": "Fe14 Si4 O24",
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"spacegroup": 15
},
{
"id": "mp-752516",
"created_at": "2022-09-04T14:42:07.435438Z",
"structure_string": "Mn12 O6 F12\n1.0\n2.748010 4.903101 0.000000\n-2.748010 4.903101 0.000000\n0.000000 0.053180 14.609660\nMn O F\n12 6 12\ndirect\n0.009467 0.981669 0.144136 Mn\n0.981669 0.009467 0.644136 Mn\n0.376943 0.335587 0.310225 Mn\n0.357322 0.346729 0.022817 Mn\n0.335587 0.376943 0.810225 Mn\n0.346729 0.357322 0.522817 Mn\n0.653271 0.642678 0.477183 Mn\n0.664413 0.623057 0.189775 Mn\n0.642678 0.653271 0.977183 Mn\n0.623057 0.664413 0.689775 Mn\n0.018331 0.990533 0.355864 Mn\n0.990533 0.018331 0.855864 Mn\n0.331653 0.625805 0.413558 O\n0.625805 0.331653 0.913558 O\n0.374195 0.668347 0.086442 O\n0.668347 0.374195 0.586442 O\n0.748320 0.251680 0.250000 O\n0.251680 0.748320 0.750000 O\n0.004746 0.663813 0.244993 F\n0.663813 0.004746 0.744993 F\n0.646717 0.006787 0.419888 F\n0.006787 0.646717 0.919888 F\n0.674683 0.952078 0.081967 F\n0.952078 0.674683 0.581967 F\n0.047922 0.325317 0.418033 F\n0.325317 0.047922 0.918033 F\n0.993213 0.353283 0.080112 F\n0.353283 0.993213 0.580112 F\n0.336187 0.995254 0.255007 F\n0.995254 0.336187 0.755007 F\n",
"nsites": 30,
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"elements": [
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"O",
"F"
],
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"density": 4.147120309389142,
"density_atomic": 0.07620123354915904,
"volume": 393.6944141546785,
"volume_molar": 7.902943928217368,
"formula_full": "Mn12 O6 F12",
"formula_reduced": "Mn2OF2",
"formula_anonymous": "AB2C2",
"energy": -237.52959819,
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"updated_at": "2021-11-28T01:35:31.063000Z",
"spacegroup": 15
},
{
"id": "mp-1173278",
"created_at": "2022-09-04T14:45:27.140927Z",
"structure_string": "Sr2 La14 Mg4 Fe12 O45\n1.0\n5.672874 0.000939 0.004951\n0.000982 5.606939 0.003612\n0.020566 0.035810 31.641900\nSr La Mg Fe O\n2 14 4 12 45\ndirect\n0.026506 0.016146 0.189389 Sr\n0.025818 0.017165 0.438458 Sr\n0.035022 0.011232 0.686213 La\n0.034965 0.009636 0.937968 La\n0.470885 0.509821 0.061987 La\n0.460127 0.509750 0.812321 La\n0.474271 0.507802 0.311631 La\n0.469481 0.513963 0.562349 La\n0.531707 0.488906 0.440172 La\n0.534093 0.491988 0.190701 La\n0.535772 0.487872 0.686234 La\n0.536252 0.489309 0.938009 La\n0.957337 0.983321 0.310761 La\n0.958227 0.980011 0.061610 La\n0.959620 0.991141 0.812252 La\n0.956915 0.978180 0.561769 La\n0.004352 0.505494 0.994420 Mg\n0.003664 0.507657 0.245624 Mg\n0.004189 0.507468 0.630715 Mg\n0.002836 0.506445 0.495405 Mg\n0.498563 0.997685 0.001621 Fe\n0.498561 0.002804 0.124463 Fe\n0.496755 0.000866 0.251497 Fe\n0.497564 0.000026 0.373995 Fe\n0.498560 0.999079 0.749700 Fe\n0.499268 0.998582 0.623387 Fe\n0.499199 0.002285 0.501408 Fe\n0.498657 0.999667 0.875120 Fe\n0.000987 0.506791 0.129817 Fe\n0.001369 0.507762 0.379556 Fe\n0.997531 0.502327 0.750202 Fe\n0.997900 0.502061 0.874792 Fe\n0.019194 0.416073 0.812850 O\n0.215761 0.772502 0.014783 O\n0.217376 0.764190 0.109692 O\n0.221085 0.772749 0.263515 O\n0.215918 0.764812 0.358808 O\n0.219713 0.771499 0.515261 O\n0.210433 0.793368 0.863909 O\n0.215875 0.775259 0.610755 O\n0.211269 0.790056 0.762104 O\n0.284757 0.291412 0.131323 O\n0.286796 0.292709 0.381338 O\n0.287812 0.289397 0.244231 O\n0.287325 0.284872 0.632987 O\n0.288937 0.289867 0.887469 O\n0.290957 0.289631 0.492837 O\n0.290792 0.290193 0.738122 O\n0.288358 0.284877 0.993557 O\n0.491869 0.922022 0.186705 O\n0.490277 0.916323 0.436334 O\n0.478942 0.913217 0.686400 O\n0.476428 0.913453 0.939302 O\n0.516412 0.076703 0.063156 O\n0.512723 0.075884 0.313129 O\n0.523251 0.087822 0.812695 O\n0.519530 0.085378 0.562909 O\n0.723689 0.716573 0.263313 O\n0.724162 0.708913 0.014573 O\n0.729747 0.712075 0.109621 O\n0.730945 0.712780 0.358714 O\n0.707274 0.711619 0.762310 O\n0.721947 0.713629 0.514309 O\n0.724082 0.708905 0.610157 O\n0.706580 0.710145 0.863862 O\n0.790056 0.223165 0.128898 O\n0.781206 0.224337 0.246235 O\n0.791764 0.223394 0.377846 O\n0.785023 0.218577 0.495074 O\n0.794160 0.209207 0.632760 O\n0.789758 0.208679 0.738158 O\n0.786789 0.208317 0.887630 O\n0.794373 0.207707 0.993516 O\n0.962798 0.577397 0.186390 O\n0.971963 0.592528 0.690179 O\n0.974245 0.589848 0.935042 O\n0.964797 0.579196 0.436191 O\n",
"nsites": 77,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-La-Mg-O-Sr",
"density": 5.951608316101611,
"density_atomic": 0.07650675432626737,
"volume": 1006.4470866406011,
"volume_molar": 7.871384445768332,
"formula_full": "Sr2 La14 Mg4 Fe12 O45",
"formula_reduced": "Sr2La14Mg4(Fe4O15)3",
"formula_anonymous": "A2B4C12D14E45",
"energy": -624.5912678999999,
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"updated_at": "2021-11-28T01:36:57.929000Z",
"spacegroup": 1
},
{
"id": "mp-715333",
"created_at": "2022-09-04T14:40:29.956763Z",
"structure_string": "Fe14 O16\n1.0\n6.087029 0.000000 0.000000\n3.020336 5.372657 0.000000\n3.022969 1.737784 10.149232\nFe O\n14 16\ndirect\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.260244 0.243938 0.748428 Fe\n0.739756 0.756062 0.251572 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.751032 0.257661 0.750005 Fe\n0.248968 0.742339 0.249995 Fe\n0.241702 0.751349 0.751797 Fe\n0.758298 0.248651 0.248203 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.878711 0.854668 0.382378 O\n0.383014 0.354240 0.881217 O\n0.121289 0.145332 0.617622 O\n0.616986 0.645760 0.118783 O\n0.145679 0.614233 0.616199 O\n0.645639 0.119656 0.116024 O\n0.376221 0.841058 0.379757 O\n0.885456 0.344221 0.880925 O\n0.371077 0.373122 0.392177 O\n0.865078 0.879493 0.891469 O\n0.628923 0.626878 0.607823 O\n0.134922 0.120507 0.108531 O\n0.623779 0.158942 0.620243 O\n0.114544 0.655779 0.119075 O\n0.854321 0.385767 0.383801 O\n0.354361 0.880344 0.883976 O\n",
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"elements": [
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],
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"formula_full": "Fe14 O16",
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"energy": -242.56326735,
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"updated_at": "2021-11-28T01:34:53.763000Z",
"spacegroup": 2
},
{
"id": "mp-1176688",
"created_at": "2022-09-04T14:43:41.530968Z",
"structure_string": "Li12 Fe12 Si12 O48\n1.0\n5.485882 0.000000 0.000000\n0.000000 8.264865 0.000000\n0.000000 0.000000 18.762459\nLi Fe Si O\n12 12 12 48\ndirect\n0.482796 0.172903 0.417378 Li\n0.017204 0.672903 0.417378 Li\n0.500000 0.829539 0.250000 Li\n0.000000 0.329538 0.250000 Li\n0.517204 0.172903 0.082622 Li\n0.982796 0.672903 0.082622 Li\n0.482796 0.827097 0.917378 Li\n0.017204 0.327097 0.917378 Li\n0.500000 0.170461 0.750000 Li\n0.000000 0.670461 0.750000 Li\n0.517204 0.827097 0.582622 Li\n0.982796 0.327097 0.582622 Li\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.992941 0.001355 0.333100 Fe\n0.507059 0.501355 0.333100 Fe\n0.007059 0.001355 0.166900 Fe\n0.492941 0.501355 0.166900 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.992941 0.998645 0.833100 Fe\n0.507059 0.498645 0.833100 Fe\n0.007059 0.998645 0.666900 Fe\n0.492941 0.498645 0.666900 Fe\n0.499737 0.847297 0.417291 Si\n0.000263 0.347297 0.417291 Si\n0.500000 0.153920 0.250000 Si\n0.000000 0.653920 0.250000 Si\n0.500263 0.847297 0.082709 Si\n0.999737 0.347297 0.082709 Si\n0.499737 0.152703 0.917291 Si\n0.000263 0.652703 0.917291 Si\n0.500000 0.846080 0.750000 Si\n0.000000 0.346080 0.750000 Si\n0.500263 0.152703 0.582709 Si\n0.999737 0.652703 0.582709 Si\n0.000996 0.763532 0.511347 O\n0.500996 0.736468 0.488653 O\n0.999004 0.236468 0.488653 O\n0.756104 0.473500 0.416689 O\n0.238337 0.471805 0.416885 O\n0.261663 0.971805 0.416885 O\n0.743896 0.973500 0.416689 O\n0.492817 0.734699 0.346242 O\n0.007183 0.234699 0.346242 O\n0.492082 0.264956 0.321717 O\n0.007918 0.764956 0.321717 O\n0.233282 0.527635 0.250071 O\n0.766718 0.527635 0.249929 O\n0.733282 0.027635 0.249929 O\n0.266718 0.027635 0.250071 O\n0.507918 0.264956 0.178283 O\n0.992082 0.764956 0.178283 O\n0.507183 0.734699 0.153758 O\n0.992817 0.234699 0.153758 O\n0.243896 0.473500 0.083311 O\n0.761663 0.471805 0.083115 O\n0.738337 0.971805 0.083115 O\n0.256104 0.973500 0.083311 O\n0.499004 0.736468 0.011347 O\n0.000996 0.236468 0.011347 O\n0.500996 0.263532 0.988653 O\n0.999004 0.763532 0.988653 O\n0.756104 0.526500 0.916689 O\n0.238337 0.528195 0.916885 O\n0.261663 0.028195 0.916885 O\n0.743896 0.026500 0.916689 O\n0.492817 0.265301 0.846242 O\n0.007183 0.765301 0.846242 O\n0.492082 0.735044 0.821717 O\n0.007918 0.235044 0.821717 O\n0.766718 0.472365 0.749929 O\n0.233282 0.472365 0.750071 O\n0.266718 0.972365 0.750071 O\n0.733282 0.972365 0.749929 O\n0.507918 0.735044 0.678283 O\n0.992082 0.235044 0.678283 O\n0.507183 0.265301 0.653758 O\n0.992817 0.765301 0.653758 O\n0.243896 0.526500 0.583311 O\n0.761663 0.528195 0.583115 O\n0.738337 0.028195 0.583115 O\n0.256104 0.026500 0.583311 O\n0.499004 0.263532 0.511347 O\n",
"nsites": 84,
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"elements": [
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],
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"density": 3.627631262116121,
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"volume": 850.6912820323471,
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"formula_full": "Li12 Fe12 Si12 O48",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -637.04045021,
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"spacegroup": 60
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{
"id": "mp-31909",
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"structure_string": "Ta8 Mn12 O32\n1.0\n-5.706106 5.706106 4.973795\n5.706106 -5.706106 4.973795\n5.706106 5.706106 -4.973795\nTa Mn O\n8 12 32\ndirect\n0.808535 0.428381 0.227925 Ta\n0.678381 0.950455 0.119845 Ta\n0.830610 0.558535 0.880155 Ta\n0.200455 0.580610 0.772075 Ta\n0.441465 0.321619 0.272075 Ta\n0.571619 0.799545 0.380155 Ta\n0.419390 0.191465 0.619845 Ta\n0.049545 0.169390 0.727925 Ta\n0.500000 0.500000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Mn\n0.265255 0.856964 0.182529 Mn\n0.106964 0.424435 0.091709 Mn\n0.332726 0.015255 0.908291 Mn\n0.674435 0.082726 0.817471 Mn\n0.984745 0.893036 0.317471 Mn\n0.143036 0.325565 0.408291 Mn\n0.917274 0.734745 0.591709 Mn\n0.575565 0.667274 0.682529 Mn\n0.829219 0.445907 0.034157 O\n0.695907 0.161749 0.116688 O\n0.045061 0.579219 0.883312 O\n0.411749 0.795061 0.965843 O\n0.420781 0.304093 0.465843 O\n0.554093 0.588251 0.383312 O\n0.204939 0.170781 0.616688 O\n0.838251 0.954939 0.534157 O\n0.932900 0.066792 0.258775 O\n0.316792 0.558017 0.633892 O\n0.924125 0.682900 0.366108 O\n0.808017 0.674125 0.741225 O\n0.317100 0.683208 0.241225 O\n0.933208 0.191983 0.866108 O\n0.325875 0.067100 0.133892 O\n0.441983 0.075875 0.758775 O\n0.540565 0.355433 0.108975 O\n0.605433 0.996458 0.314868 O\n0.681590 0.290565 0.685132 O\n0.246458 0.431590 0.891025 O\n0.105446 0.028462 0.818703 O\n0.278462 0.959760 0.423016 O\n0.536744 0.855446 0.576984 O\n0.209760 0.286744 0.181297 O\n0.144554 0.721538 0.681297 O\n0.971538 0.790240 0.076984 O\n0.713256 0.894554 0.923016 O\n0.040240 0.463256 0.318703 O\n0.003542 0.318410 0.608975 O\n0.568410 0.459435 0.814868 O\n0.644567 0.753542 0.185132 O\n0.709435 0.394567 0.391025 O\n",
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{
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"band_gap": 1.1190000000000009,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0002266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.853000Z",
"spacegroup": 14
},
{
"id": "mp-746739",
"created_at": "2022-09-04T14:44:17.569147Z",
"structure_string": "Sr4 Fe12 P16 H4 O64\n1.0\n7.391793 0.000000 0.000000\n0.000000 8.605383 0.000000\n0.000000 1.680652 19.732312\nSr Fe P H O\n4 12 16 4 64\ndirect\n0.562029 0.298241 0.062418 Sr\n0.062029 0.701759 0.437582 Sr\n0.437971 0.701759 0.937582 Sr\n0.937971 0.298241 0.562418 Sr\n0.934924 0.717406 0.918367 Fe\n0.434924 0.282594 0.581633 Fe\n0.065076 0.282594 0.081633 Fe\n0.565076 0.717406 0.418367 Fe\n0.493025 0.770641 0.714221 Fe\n0.993025 0.229359 0.785779 Fe\n0.506975 0.229359 0.285779 Fe\n0.006975 0.770641 0.214221 Fe\n0.397870 0.235786 0.809206 Fe\n0.897870 0.764214 0.690794 Fe\n0.602130 0.764214 0.190794 Fe\n0.102130 0.235786 0.309206 Fe\n0.706508 0.053205 0.899886 P\n0.206508 0.946795 0.600114 P\n0.293492 0.946795 0.100114 P\n0.793492 0.053205 0.399886 P\n0.182336 0.884663 0.810424 P\n0.682336 0.115337 0.689576 P\n0.817664 0.115337 0.189576 P\n0.317664 0.884663 0.310424 P\n0.706295 0.516034 0.817898 P\n0.206295 0.483966 0.682102 P\n0.293705 0.483966 0.182102 P\n0.793705 0.516034 0.317898 P\n0.818774 0.614381 0.068226 P\n0.318774 0.385619 0.431774 P\n0.181226 0.385619 0.931774 P\n0.681226 0.614381 0.568226 P\n0.858717 0.216607 0.962200 H\n0.358717 0.783393 0.537800 H\n0.141283 0.783393 0.037800 H\n0.641283 0.216607 0.462200 H\n0.118572 0.552606 0.905728 O\n0.618572 0.447394 0.594272 O\n0.881428 0.447394 0.094272 O\n0.381428 0.552606 0.405728 O\n0.963433 0.690437 0.016719 O\n0.463433 0.309563 0.483281 O\n0.036567 0.309563 0.983281 O\n0.536567 0.690437 0.516719 O\n0.733715 0.597461 0.884798 O\n0.233715 0.402539 0.615202 O\n0.266285 0.402539 0.115202 O\n0.766285 0.597461 0.384798 O\n0.132180 0.860551 0.887538 O\n0.632180 0.139449 0.612462 O\n0.867820 0.139449 0.112462 O\n0.367820 0.860551 0.387538 O\n0.729589 0.882049 0.928329 O\n0.229589 0.117951 0.571671 O\n0.270411 0.117951 0.071671 O\n0.770411 0.882049 0.428329 O\n0.699335 0.646528 0.758345 O\n0.199335 0.353472 0.741655 O\n0.300665 0.353472 0.241655 O\n0.800665 0.646528 0.258345 O\n0.689322 0.721917 0.627355 O\n0.189322 0.278083 0.872645 O\n0.310678 0.278083 0.372645 O\n0.810678 0.721917 0.127355 O\n0.696208 0.938012 0.712842 O\n0.196208 0.061988 0.787158 O\n0.303792 0.061988 0.287158 O\n0.803792 0.938012 0.212842 O\n0.345266 0.907890 0.656086 O\n0.845266 0.092110 0.843914 O\n0.654734 0.092110 0.343914 O\n0.154734 0.907890 0.156086 O\n0.366579 0.589058 0.693143 O\n0.866579 0.410942 0.806857 O\n0.633421 0.410942 0.306857 O\n0.133421 0.589058 0.193143 O\n0.370751 0.807035 0.802427 O\n0.870751 0.192965 0.697573 O\n0.629249 0.192965 0.197573 O\n0.129249 0.807035 0.302427 O\n0.534541 0.192747 0.729029 O\n0.034541 0.807253 0.770971 O\n0.465459 0.807253 0.270971 O\n0.965459 0.192747 0.229029 O\n0.509840 0.081424 0.876670 O\n0.009840 0.918576 0.623330 O\n0.490160 0.918576 0.123330 O\n0.990160 0.081424 0.376670 O\n0.524480 0.429377 0.825082 O\n0.024480 0.570623 0.674918 O\n0.475520 0.570623 0.174918 O\n0.975520 0.429377 0.325082 O\n0.735286 0.165708 0.959801 O\n0.235286 0.834292 0.540199 O\n0.264714 0.834292 0.040199 O\n0.764714 0.165708 0.459801 O\n0.636314 0.597218 0.033401 O\n0.136314 0.402782 0.466599 O\n0.363686 0.402782 0.966599 O\n0.863686 0.597218 0.533401 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Sr",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-O-P-Sr",
"density": 3.365900477672199,
"density_atomic": 0.07967132237939918,
"volume": 1255.1567742756238,
"volume_molar": 7.5587307705553535,
"formula_full": "Sr4 Fe12 P16 H4 O64",
"formula_reduced": "SrFe3P4HO16",
"formula_anonymous": "ABC3D4E16",
"energy": -772.84206474,
"energy_per_atom": -7.728420647399999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -701.80206474,
"band_gap": 2.3865,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0002249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.418000Z",
"spacegroup": 14
}
]
}