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{
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{
"id": "mp-757435",
"created_at": "2022-09-04T14:43:55.364590Z",
"structure_string": "Ti11 Fe17 O42\n1.0\n7.539109 0.000000 0.000000\n-2.859866 8.714099 0.000000\n-0.618662 -2.218967 11.399707\nTi Fe O\n11 17 42\ndirect\n0.487192 0.264550 0.184713 Ti\n0.776116 0.836458 0.042147 Ti\n0.654505 0.023506 0.246236 Ti\n0.942141 0.596576 0.106378 Ti\n0.916353 0.117920 0.468545 Ti\n0.370250 0.453871 0.385571 Ti\n0.794931 0.310533 0.670972 Ti\n0.086538 0.875359 0.525270 Ti\n0.344172 0.980998 0.758268 Ti\n0.059324 0.406765 0.902354 Ti\n0.515958 0.734870 0.815782 Ti\n0.165663 0.027491 0.242284 Fe\n0.450686 0.600346 0.101934 Fe\n0.987267 0.259848 0.183296 Fe\n0.270000 0.836103 0.045121 Fe\n0.204146 0.692071 0.326645 Fe\n0.690078 0.684754 0.328996 Fe\n0.874600 0.453917 0.386157 Fe\n0.408265 0.114772 0.472250 Fe\n0.628467 0.548067 0.609291 Fe\n0.126566 0.549369 0.613539 Fe\n0.304318 0.311268 0.670429 Fe\n0.583098 0.878707 0.527440 Fe\n0.557114 0.403360 0.902936 Fe\n0.738513 0.172733 0.958096 Fe\n0.010948 0.736068 0.811775 Fe\n0.845558 0.977625 0.756769 Fe\n0.228301 0.166196 0.958289 Fe\n0.027558 0.244670 0.007458 O\n0.277360 0.053542 0.081525 O\n0.435729 0.362959 0.063950 O\n0.894375 0.000748 0.164499 O\n0.186083 0.582821 0.020153 O\n0.682032 0.186516 0.134353 O\n0.460253 0.095413 0.298006 O\n0.743932 0.669153 0.151914 O\n0.247615 0.275771 0.263464 O\n0.523143 0.851515 0.119534 O\n0.987622 0.494915 0.223476 O\n0.865023 0.214740 0.347301 O\n0.150708 0.793570 0.197199 O\n0.610373 0.430440 0.306483 O\n0.402671 0.611825 0.272995 O\n0.111432 0.045743 0.418529 O\n0.175120 0.522568 0.435929 O\n0.955919 0.712344 0.406099 O\n0.677691 0.140181 0.550668 O\n0.415346 0.348731 0.511047 O\n0.706824 0.923891 0.366042 O\n0.298211 0.088773 0.637271 O\n0.576872 0.647803 0.484804 O\n0.049261 0.285296 0.595085 O\n0.326548 0.870732 0.456015 O\n0.833055 0.467978 0.562546 O\n0.887744 0.953840 0.584982 O\n0.596923 0.377847 0.724158 O\n0.382505 0.562144 0.695588 O\n0.845826 0.199997 0.792449 O\n0.137396 0.785136 0.651256 O\n0.001729 0.498919 0.778367 O\n0.471155 0.144744 0.879341 O\n0.752334 0.729935 0.739772 O\n0.255003 0.332961 0.839788 O\n0.538030 0.904064 0.707439 O\n0.317474 0.814089 0.872344 O\n0.093964 0.993286 0.828708 O\n0.820890 0.425373 0.978490 O\n0.560405 0.640216 0.939534 O\n0.725078 0.936639 0.918655 O\n0.971715 0.764071 0.991299 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.76236045683422,
"density_atomic": 0.09346776091430033,
"volume": 748.9213319679533,
"volume_molar": 6.443013827539576,
"formula_full": "Ti11 Fe17 O42",
"formula_reduced": "Ti11Fe17O42",
"formula_anonymous": "A11B17C42",
"energy": -611.65703991,
"energy_per_atom": -8.737957713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.45103991,
"band_gap": 1.0425000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 74.0002058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.663000Z",
"spacegroup": 1
},
{
"id": "mp-530617",
"created_at": "2022-09-04T14:45:52.050175Z",
"structure_string": "La18 Mn20 O60\n1.0\n7.330554 0.011215 8.257247\n-7.728834 9.070445 24.919835\n-0.011781 0.014850 18.224983\nLa Mn O\n18 20 60\ndirect\n0.993562 0.144159 0.263890 La\n0.000213 0.350157 0.249670 La\n0.012103 0.057513 0.737424 La\n0.487897 0.142487 0.262576 La\n0.000832 0.749093 0.251090 La\n0.001294 0.248202 0.748247 La\n0.986198 0.443345 0.768762 La\n0.509647 0.554286 0.242183 La\n0.506438 0.055841 0.736110 La\n0.990353 0.645714 0.757817 La\n0.513802 0.756655 0.231238 La\n0.503081 0.254465 0.743092 La\n0.498706 0.951798 0.251753 La\n0.499168 0.450907 0.748910 La\n0.999251 0.557395 0.237417 La\n0.500749 0.642605 0.762583 La\n0.499787 0.849843 0.750330 La\n0.996919 0.945535 0.256908 La\n0.003076 0.002259 0.995828 Mn\n0.000748 0.199824 0.999660 Mn\n0.998028 0.400546 0.999628 Mn\n0.499252 0.000176 0.000340 Mn\n0.001700 0.602831 0.995180 Mn\n0.000592 0.098260 0.502330 Mn\n0.496924 0.197741 0.004172 Mn\n0.999047 0.801250 0.997857 Mn\n0.004089 0.300870 0.497109 Mn\n0.500953 0.398750 0.002143 Mn\n0.498300 0.597169 0.004820 Mn\n0.499408 0.101740 0.497670 Mn\n0.996357 0.696866 0.505306 Mn\n0.501972 0.799454 0.000372 Mn\n0.499063 0.299914 0.497924 Mn\n0.503643 0.503134 0.494694 Mn\n0.500449 0.701648 0.497699 Mn\n0.495911 0.899130 0.502891 Mn\n0.999551 0.498352 0.502301 Mn\n0.000937 0.900086 0.502076 Mn\n0.238087 0.077708 0.213330 O\n0.284700 0.188191 0.186077 O\n0.224045 0.264544 0.244367 O\n0.483513 0.040387 0.266876 O\n0.265037 0.382933 0.194819 O\n0.214473 0.464869 0.248803 O\n0.444680 0.220093 0.306849 O\n0.721020 0.061609 0.250076 O\n0.016487 0.159613 0.733124 O\n0.275937 0.588294 0.188915 O\n0.215300 0.011809 0.813923 O\n0.776018 0.182984 0.193860 O\n0.210488 0.655882 0.263900 O\n0.436732 0.432952 0.311306 O\n0.737631 0.250875 0.255768 O\n0.938356 0.025666 0.310992 O\n0.067998 0.376595 0.682844 O\n0.261913 0.122292 0.786670 O\n0.282140 0.790013 0.182099 O\n0.221429 0.212913 0.812654 O\n0.798494 0.387052 0.185284 O\n0.226215 0.864128 0.242423 O\n0.427148 0.622442 0.323476 O\n0.725360 0.463355 0.244248 O\n0.949734 0.232016 0.300447 O\n0.072852 0.577558 0.676524 O\n0.273785 0.335872 0.757577 O\n0.561644 0.174334 0.689008 O\n0.278571 0.987087 0.187346 O\n0.217860 0.409987 0.817901 O\n0.758932 0.562479 0.229907 O\n0.723982 0.017016 0.806140 O\n0.432002 0.823405 0.317156 O\n0.705613 0.651546 0.278954 O\n0.944221 0.428098 0.303813 O\n0.063268 0.767048 0.688694 O\n0.289512 0.544118 0.736100 O\n0.561032 0.377845 0.687754 O\n0.778980 0.138391 0.749924 O\n0.224063 0.611706 0.811085 O\n0.783517 0.791617 0.183559 O\n0.716349 0.219894 0.800075 O\n0.712823 0.860199 0.257041 O\n0.938453 0.625459 0.313229 O\n0.055320 0.979907 0.693151 O\n0.285527 0.735131 0.751197 O\n0.561547 0.574541 0.686771 O\n0.787177 0.339801 0.742959 O\n0.234963 0.817067 0.805181 O\n0.783651 0.980106 0.199925 O\n0.716483 0.408383 0.816441 O\n0.938968 0.822155 0.312246 O\n0.275955 0.935456 0.755633 O\n0.555779 0.771902 0.696187 O\n0.794387 0.548454 0.721046 O\n0.741068 0.637521 0.770093 O\n0.550266 0.967984 0.699553 O\n0.774640 0.736645 0.755752 O\n0.701506 0.812948 0.814716 O\n0.762369 0.949125 0.744232 O\n",
"nsites": 98,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.253444001541857,
"density_atomic": 0.08095141154217593,
"volume": 1210.6027323432365,
"volume_molar": 7.439204141440382,
"formula_full": "La18 Mn20 O60",
"formula_reduced": "La9Mn10O30",
"formula_anonymous": "A9B10C30",
"energy": -852.27524035,
"energy_per_atom": -8.696686126020408,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -777.69524035,
"band_gap": 0.0326999999999992,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 73.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.651000Z",
"spacegroup": 2
},
{
"id": "mp-530644",
"created_at": "2022-09-04T14:41:06.517079Z",
"structure_string": "Nd18 Mn20 O60\n1.0\n19.477665 -0.055649 19.484079\n3.886931 5.548789 3.887875\n-1.627245 -0.007940 9.416346\nNd Mn O\n18 20 60\ndirect\n0.133908 0.056557 0.247974 Nd\n0.053499 0.461254 0.758132 Nd\n0.144489 0.537605 0.249280 Nd\n0.343101 0.035439 0.241317 Nd\n0.058536 0.963469 0.745866 Nd\n0.258343 0.452616 0.750483 Nd\n0.345079 0.533871 0.246458 Nd\n0.537577 0.041917 0.259197 Nd\n0.258608 0.969488 0.753783 Nd\n0.457233 0.448265 0.749349 Nd\n0.543331 0.531438 0.253465 Nd\n0.741725 0.037853 0.253023 Nd\n0.653452 0.465928 0.747705 Nd\n0.747378 0.530405 0.252187 Nd\n0.938626 0.044285 0.250308 Nd\n0.657294 0.970075 0.752385 Nd\n0.858735 0.455986 0.743122 Nd\n0.859439 0.960998 0.747965 Nd\n0.099461 0.002404 0.000053 Mn\n0.096316 0.508174 0.002291 Mn\n0.301529 0.997194 0.997638 Mn\n0.200297 0.999575 0.498168 Mn\n0.301890 0.495225 0.996407 Mn\n0.200489 0.499126 0.497349 Mn\n0.500527 0.993139 0.999186 Mn\n0.400992 0.995343 0.504427 Mn\n0.499162 0.506401 0.994975 Mn\n0.399224 0.499588 0.502679 Mn\n0.700097 0.998877 0.001356 Mn\n0.599274 0.994370 0.501996 Mn\n0.699709 0.501693 0.001122 Mn\n0.598385 0.504828 0.502563 Mn\n0.802348 0.993561 0.497033 Mn\n0.900428 0.995184 0.003446 Mn\n0.899823 0.503619 0.003830 Mn\n0.800233 0.504434 0.499931 Mn\n0.999870 0.001737 0.497412 Mn\n0.998117 0.505680 0.497930 Mn\n0.087511 0.269450 0.026086 O\n0.068166 0.488318 0.252577 O\n0.092528 0.219244 0.545507 O\n0.010773 0.213092 0.951150 O\n0.006414 0.712857 0.544470 O\n0.039420 0.966940 0.251732 O\n0.163952 0.020202 0.743139 O\n0.277753 0.282866 0.044759 O\n0.197365 0.280689 0.449922 O\n0.189064 0.784350 0.046294 O\n0.110260 0.780038 0.453124 O\n0.130363 0.519182 0.747231 O\n0.269498 0.479993 0.248162 O\n0.291434 0.216748 0.538704 O\n0.207646 0.219855 0.963184 O\n0.205302 0.712864 0.546212 O\n0.124485 0.712487 0.953036 O\n0.234399 0.980018 0.253055 O\n0.354266 0.022460 0.749766 O\n0.480021 0.275295 0.047493 O\n0.393824 0.286864 0.456533 O\n0.386857 0.773229 0.055554 O\n0.307485 0.788919 0.451206 O\n0.325934 0.537586 0.749368 O\n0.465842 0.488327 0.251539 O\n0.496206 0.234753 0.524095 O\n0.406653 0.232144 0.972945 O\n0.403069 0.717024 0.546515 O\n0.321775 0.716395 0.953452 O\n0.438276 0.977757 0.250367 O\n0.563243 0.009003 0.753318 O\n0.599522 0.275823 0.453615 O\n0.677029 0.283294 0.051137 O\n0.511388 0.768760 0.444439 O\n0.592825 0.785045 0.048745 O\n0.539896 0.469569 0.749646 O\n0.673301 0.475360 0.245222 O\n0.693531 0.210365 0.541216 O\n0.609037 0.213025 0.961825 O\n0.527150 0.693131 0.976587 O\n0.616788 0.692985 0.523220 O\n0.638937 0.976459 0.246522 O\n0.759506 0.025323 0.755336 O\n0.792159 0.288916 0.467225 O\n0.878921 0.289290 0.030644 O\n0.790707 0.788684 0.043449 O\n0.708331 0.786821 0.459373 O\n0.725681 0.524196 0.756865 O\n0.862139 0.478662 0.250859 O\n0.889533 0.219997 0.546269 O\n0.808060 0.221418 0.950417 O\n0.797385 0.727237 0.558027 O\n0.725077 0.711755 0.951419 O\n0.830559 0.029411 0.248004 O\n0.961978 0.013001 0.749408 O\n0.999647 0.264006 0.474529 O\n0.994633 0.810458 0.023474 O\n0.903681 0.811327 0.474779 O\n0.930933 0.520112 0.747691 O\n0.918919 0.729021 0.947765 O\n",
"nsites": 98,
"nelements": 3,
"elements": [
"Nd",
"Mn",
"O"
],
"chemical_system": "Mn-Nd-O",
"density": 6.4631100773476815,
"density_atomic": 0.08193912048592003,
"volume": 1196.0099085618058,
"volume_molar": 7.349530632361146,
"formula_full": "Nd18 Mn20 O60",
"formula_reduced": "Nd9Mn10O30",
"formula_anonymous": "A9B10C30",
"energy": -844.56305224,
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"energy_uncorrected": -769.98305224,
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"updated_at": "2021-11-28T01:34:58.810000Z",
"spacegroup": 1
},
{
"id": "mp-694894",
"created_at": "2022-09-04T14:42:06.500027Z",
"structure_string": "Li2 Mn24 O48\n1.0\n8.278722 0.000000 0.000000\n0.000000 8.280840 0.000000\n0.000000 4.119218 12.438346\nLi Mn O\n2 24 48\ndirect\n0.374764 0.500000 0.750000 Li\n0.625236 0.500000 0.250000 Li\n0.499723 0.165343 0.166903 Mn\n0.249968 0.750735 0.498776 Mn\n0.999000 0.667236 0.666272 Mn\n0.001000 0.667236 0.166272 Mn\n0.751207 0.583853 0.833072 Mn\n0.751207 0.416147 0.666928 Mn\n0.500000 0.500000 0.500000 Mn\n0.750032 0.249265 0.501224 Mn\n0.249968 0.249265 0.001224 Mn\n0.500277 0.165343 0.666903 Mn\n0.999000 0.332764 0.833728 Mn\n0.249578 0.082170 0.833702 Mn\n0.000000 0.000000 0.000000 Mn\n0.750422 0.082170 0.333702 Mn\n0.249578 0.917830 0.666298 Mn\n0.000000 0.000000 0.500000 Mn\n0.750422 0.917830 0.166298 Mn\n0.750032 0.750735 0.998776 Mn\n0.499723 0.834657 0.333097 Mn\n0.500277 0.834657 0.833097 Mn\n0.500000 0.500000 0.000000 Mn\n0.248793 0.583853 0.333072 Mn\n0.248793 0.416147 0.166928 Mn\n0.001000 0.332764 0.333728 Mn\n0.515306 0.073789 0.323184 O\n0.234660 0.979472 0.510395 O\n0.264810 0.813396 0.343403 O\n0.015319 0.760295 0.510293 O\n0.985475 0.573124 0.823102 O\n0.764995 0.646304 0.676894 O\n0.014525 0.573124 0.323102 O\n0.514096 0.594170 0.839668 O\n0.764995 0.353696 0.823106 O\n0.735330 0.478640 0.510841 O\n0.264670 0.478640 0.010841 O\n0.763066 0.315367 0.342338 O\n0.514096 0.405830 0.660332 O\n0.484176 0.259406 0.010762 O\n0.515824 0.259406 0.510762 O\n0.264810 0.186604 0.156597 O\n0.236934 0.315367 0.842338 O\n0.484694 0.073789 0.823184 O\n0.265027 0.146364 0.676966 O\n0.015319 0.239705 0.989707 O\n0.234660 0.020528 0.989605 O\n0.984737 0.093636 0.343629 O\n0.265027 0.853636 0.823034 O\n0.015263 0.093636 0.843629 O\n0.734973 0.146364 0.176966 O\n0.984737 0.906364 0.156371 O\n0.765340 0.979472 0.010395 O\n0.015263 0.906364 0.656371 O\n0.984681 0.760295 0.010293 O\n0.734973 0.853636 0.323034 O\n0.763066 0.684633 0.157662 O\n0.515306 0.926211 0.176816 O\n0.735190 0.813396 0.843403 O\n0.484176 0.740594 0.489238 O\n0.515824 0.740594 0.989238 O\n0.236934 0.684633 0.657662 O\n0.735330 0.521360 0.989159 O\n0.485904 0.594170 0.339668 O\n0.264670 0.521360 0.489159 O\n0.235005 0.646304 0.176894 O\n0.485904 0.405830 0.160332 O\n0.235005 0.353696 0.323106 O\n0.985475 0.426876 0.676898 O\n0.014525 0.426876 0.176898 O\n0.984681 0.239705 0.489707 O\n0.735190 0.186604 0.656597 O\n0.765340 0.020528 0.489605 O\n0.484694 0.926211 0.676816 O\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.090193071395238,
"density_atomic": 0.08678234746190544,
"volume": 852.7079776504494,
"volume_molar": 6.939361444035055,
"formula_full": "Li2 Mn24 O48",
"formula_reduced": "LiMn12O24",
"formula_anonymous": "AB12C24",
"energy": -595.92289223,
"energy_per_atom": -8.053012057162162,
"energy_above_hull": null,
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"energy_uncorrected": -522.91489223,
"band_gap": 0.0,
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"total_magnetization": 73.9992458,
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"updated_at": "2021-11-28T01:35:32.480000Z",
"spacegroup": 13
},
{
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{
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}