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{
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{
"id": "mp-685404",
"created_at": "2022-09-04T14:39:09.593291Z",
"structure_string": "Li10 Fe21 O32\n1.0\n5.115217 -0.090198 2.985113\n1.622636 4.851157 2.980442\n-0.037886 -0.049155 23.949367\nLi Fe O\n10 21 32\ndirect\n0.998202 0.420046 0.004124 Li\n0.997228 0.499072 0.251083 Li\n0.499595 0.497409 0.500371 Li\n0.995904 0.990625 0.129041 Li\n0.995367 0.996864 0.252163 Li\n0.995460 0.004217 0.374146 Li\n0.001960 0.001606 0.624983 Li\n0.997310 0.999205 0.501124 Li\n0.497281 0.504422 0.874781 Li\n0.011543 0.015158 0.848639 Li\n0.431589 0.013796 0.997525 Fe\n0.500923 0.510075 0.999173 Fe\n0.495105 0.494488 0.127868 Fe\n0.499075 0.495068 0.252358 Fe\n0.495333 0.998412 0.126611 Fe\n0.500505 0.492526 0.377726 Fe\n0.010111 0.484156 0.127724 Fe\n0.495452 0.998028 0.250571 Fe\n0.494901 0.985055 0.378567 Fe\n0.487022 0.013234 0.625371 Fe\n0.987586 0.498962 0.375513 Fe\n0.501478 0.998560 0.499339 Fe\n0.504586 0.505284 0.620189 Fe\n0.520006 0.013788 0.868609 Fe\n0.996178 0.501702 0.500399 Fe\n0.500544 0.499531 0.750970 Fe\n0.515697 0.988930 0.749949 Fe\n0.013104 0.487182 0.625668 Fe\n0.990877 0.514694 0.749357 Fe\n0.012985 0.515762 0.868723 Fe\n0.928270 0.924481 0.975499 Fe\n0.252064 0.238351 0.060222 O\n0.241575 0.733539 0.067545 O\n0.244598 0.242230 0.190367 O\n0.708612 0.267974 0.066382 O\n0.249339 0.242121 0.314930 O\n0.272602 0.734314 0.187070 O\n0.761420 0.733885 0.067853 O\n0.247726 0.741741 0.314334 O\n0.749934 0.245997 0.188671 O\n0.238227 0.246683 0.439159 O\n0.720789 0.251431 0.316430 O\n0.747579 0.748060 0.188584 O\n0.248505 0.248422 0.562387 O\n0.252398 0.739840 0.437524 O\n0.745313 0.752092 0.312955 O\n0.258262 0.743204 0.563265 O\n0.742954 0.251389 0.437078 O\n0.251191 0.251380 0.688761 O\n0.744218 0.257413 0.563163 O\n0.750862 0.746879 0.438304 O\n0.245019 0.244839 0.811112 O\n0.268216 0.735575 0.684475 O\n0.756749 0.757336 0.561783 O\n0.736000 0.268007 0.684159 O\n0.244249 0.256311 0.931682 O\n0.272457 0.738048 0.811186 O\n0.738578 0.273692 0.810581 O\n0.756621 0.756855 0.683746 O\n0.288045 0.747900 0.936628 O\n0.754761 0.748904 0.813440 O\n0.745430 0.286670 0.935932 O\n0.769527 0.781578 0.940877 O\n",
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"elements": [
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],
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"density": 4.863827632270553,
"density_atomic": 0.1051977413934588,
"volume": 598.8721731616696,
"volume_molar": 5.724591307978839,
"formula_full": "Li10 Fe21 O32",
"formula_reduced": "Li10Fe21O32",
"formula_anonymous": "A10B21C32",
"energy": -461.10016418,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.353000Z",
"spacegroup": 1
},
{
"id": "mp-530628",
"created_at": "2022-09-04T14:44:12.059459Z",
"structure_string": "Li10 Mn21 O48\n1.0\n2.927369 5.085503 0.000000\n-2.927369 5.085503 0.000000\n0.000000 0.374630 28.700640\nLi Mn O\n10 21 48\ndirect\n0.493640 0.493640 0.439795 Li\n0.831950 0.831950 0.601494 Li\n0.160881 0.160881 0.771650 Li\n0.506360 0.506360 0.560205 Li\n0.499671 0.499671 0.933815 Li\n0.828122 0.828122 0.106245 Li\n0.171878 0.171878 0.893755 Li\n0.500329 0.500329 0.066185 Li\n0.839119 0.839119 0.228350 Li\n0.168050 0.168050 0.398506 Li\n0.500000 0.000000 0.500000 Mn\n0.334396 0.334396 0.666750 Mn\n0.000000 0.500000 0.500000 Mn\n0.166160 0.166160 0.580812 Mn\n0.831853 0.334241 0.666768 Mn\n0.334241 0.831853 0.666768 Mn\n0.500051 0.500051 0.751987 Mn\n0.168532 0.666206 0.833294 Mn\n0.000000 0.000000 0.000000 Mn\n0.666206 0.168532 0.833294 Mn\n0.832650 0.832650 0.913834 Mn\n0.500000 0.000000 0.000000 Mn\n0.167350 0.167350 0.086166 Mn\n0.000000 0.500000 0.000000 Mn\n0.831468 0.333794 0.166706 Mn\n0.665604 0.665604 0.333250 Mn\n0.499949 0.499949 0.248013 Mn\n0.333794 0.831468 0.166706 Mn\n0.168147 0.665759 0.333232 Mn\n0.833840 0.833840 0.419188 Mn\n0.665759 0.168147 0.333232 Mn\n0.126096 0.656917 0.455175 O\n0.818391 0.818391 0.534118 O\n0.656917 0.126096 0.455175 O\n0.680796 0.680796 0.460759 O\n0.319204 0.319204 0.539241 O\n0.465485 0.019440 0.628378 O\n0.343083 0.873904 0.544825 O\n0.165446 0.165446 0.701064 O\n0.019440 0.465485 0.628378 O\n0.181609 0.181609 0.465882 O\n0.019537 0.019537 0.627304 O\n0.873904 0.343083 0.544825 O\n0.645055 0.645055 0.704773 O\n0.793153 0.320305 0.788271 O\n0.646658 0.205177 0.703817 O\n0.485912 0.485912 0.867160 O\n0.501681 0.501681 0.631452 O\n0.320305 0.793153 0.788271 O\n0.347640 0.347640 0.794207 O\n0.205177 0.646658 0.703817 O\n0.985793 0.985793 0.872825 O\n0.133054 0.686158 0.961963 O\n0.008647 0.540961 0.878091 O\n0.846254 0.846254 0.800560 O\n0.836070 0.836070 0.035661 O\n0.686158 0.133054 0.961963 O\n0.685889 0.685889 0.960793 O\n0.540961 0.008647 0.878091 O\n0.314111 0.314111 0.039207 O\n0.459039 0.991353 0.121909 O\n0.313842 0.866946 0.038037 O\n0.153746 0.153746 0.199440 O\n0.991353 0.459039 0.121909 O\n0.163930 0.163930 0.964339 O\n0.014207 0.014207 0.127175 O\n0.866946 0.313842 0.038037 O\n0.652360 0.652360 0.205793 O\n0.794823 0.353342 0.296183 O\n0.679695 0.206847 0.211729 O\n0.498319 0.498319 0.368548 O\n0.514088 0.514088 0.132840 O\n0.353342 0.794823 0.296183 O\n0.354945 0.354945 0.295227 O\n0.206847 0.679695 0.211729 O\n0.980463 0.980463 0.372696 O\n0.980560 0.534515 0.371622 O\n0.834554 0.834554 0.298936 O\n0.534515 0.980560 0.371622 O\n",
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.869054772314336,
"density_atomic": 0.09244727835660348,
"volume": 854.5411114783462,
"volume_molar": 6.514135263961332,
"formula_full": "Li10 Mn21 O48",
"formula_reduced": "Li10Mn21O48",
"formula_anonymous": "A10B21C48",
"energy": -598.83747943,
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"updated_at": "2021-11-28T01:36:25.680000Z",
"spacegroup": 12
},
{
"id": "mp-685295",
"created_at": "2022-09-04T14:48:21.740242Z",
"structure_string": "Sr22 Nb10 O47\n1.0\n6.007927 0.000000 0.000000\n-2.768098 5.661357 0.000000\n-2.166484 -2.288097 39.786398\nSr Nb O\n22 10 47\ndirect\n0.555396 0.347000 0.028006 Sr\n0.443921 0.811795 0.058024 Sr\n0.383705 0.909240 0.157099 Sr\n0.227852 0.345044 0.193762 Sr\n0.204342 0.477623 0.304240 Sr\n0.078025 0.180776 0.092799 Sr\n0.834524 0.901080 0.406935 Sr\n0.928666 0.880204 0.318790 Sr\n0.823514 0.753070 0.229900 Sr\n0.559967 0.272800 0.447503 Sr\n0.529582 0.218224 0.361449 Sr\n0.743976 0.411853 0.541448 Sr\n0.257458 0.607483 0.473695 Sr\n0.387067 0.889196 0.649665 Sr\n0.073236 0.166570 0.600884 Sr\n0.202801 0.484014 0.798969 Sr\n0.905567 0.882202 0.818956 Sr\n0.957529 0.714068 0.715391 Sr\n0.920822 0.977241 0.909007 Sr\n0.725623 0.448979 0.949941 Sr\n0.563930 0.233514 0.859901 Sr\n0.340444 0.742791 0.964172 Sr\n0.929550 0.048515 0.006199 Nb\n0.666694 0.581797 0.131404 Nb\n0.430006 0.082609 0.258852 Nb\n0.174487 0.550060 0.384249 Nb\n0.892076 0.934136 0.497939 Nb\n0.715233 0.587807 0.629288 Nb\n0.479688 0.785171 0.563977 Nb\n0.498157 0.118471 0.760491 Nb\n0.360831 0.359783 0.694989 Nb\n0.223534 0.574868 0.879305 Nb\n0.805611 0.163808 0.049142 O\n0.168439 0.363505 0.996210 O\n0.170493 0.005090 0.042206 O\n0.634098 0.731793 0.012396 O\n0.510211 0.491114 0.086250 O\n0.589112 0.676818 0.177670 O\n0.716274 0.902781 0.121812 O\n0.980849 0.574590 0.137175 O\n0.392745 0.271351 0.143467 O\n0.254078 0.991392 0.211120 O\n0.478493 0.405103 0.246119 O\n0.377964 0.179510 0.302239 O\n0.738875 0.060211 0.260694 O\n0.105035 0.221282 0.355614 O\n0.156659 0.771316 0.268604 O\n0.925228 0.560658 0.347661 O\n0.218317 0.835944 0.410500 O\n0.454334 0.751397 0.351697 O\n0.440196 0.509380 0.411317 O\n0.875852 0.629414 0.481794 O\n0.887683 0.326832 0.409425 O\n0.669712 0.966569 0.465902 O\n0.905166 0.108476 0.539166 O\n0.197550 0.154412 0.481404 O\n0.516368 0.079930 0.581011 O\n0.167347 0.677335 0.542169 O\n0.890854 0.415118 0.627500 O\n0.570601 0.677847 0.521646 O\n0.380704 0.597660 0.604809 O\n0.582960 0.667920 0.680146 O\n0.791539 0.723980 0.584716 O\n0.970126 0.873760 0.648989 O\n0.078450 0.390375 0.701740 O\n0.415895 0.281861 0.647946 O\n0.352818 0.046110 0.708656 O\n0.449907 0.261664 0.798919 O\n0.568278 0.442455 0.738952 O\n0.793973 0.100450 0.771936 O\n0.152661 0.236458 0.855688 O\n0.221300 0.821578 0.767580 O\n0.974830 0.570991 0.841660 O\n0.253873 0.863304 0.902529 O\n0.506195 0.759274 0.847848 O\n0.477857 0.560330 0.913166 O\n0.995861 0.874189 0.967982 O\n0.662013 0.120855 0.981039 O\n0.923255 0.365526 0.905635 O\n",
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"volume": 1353.2555340698864,
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"formula_full": "Sr22 Nb10 O47",
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{
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"created_at": "2022-09-04T14:40:58.311781Z",
"structure_string": "Sr22 Nb10 O47\n1.0\n5.961088 0.000000 0.000000\n-2.855285 5.299548 0.000000\n-0.080658 -0.115313 40.047573\nSr Nb O\n22 10 47\ndirect\n0.434634 0.773899 0.036576 Sr\n0.748044 0.415454 0.137530 Sr\n0.756941 0.398713 0.050934 Sr\n0.072151 0.073862 0.097739 Sr\n0.082811 0.938496 0.275600 Sr\n0.078575 0.056067 0.184599 Sr\n0.431311 0.735181 0.206206 Sr\n0.514892 0.568857 0.413181 Sr\n0.806465 0.185002 0.348187 Sr\n0.880428 0.265760 0.518391 Sr\n0.856544 0.229338 0.434251 Sr\n0.203647 0.913801 0.476307 Sr\n0.217424 0.811957 0.653213 Sr\n0.209681 0.908005 0.562828 Sr\n0.661721 0.419288 0.790455 Sr\n0.568441 0.597302 0.584628 Sr\n0.933393 0.054748 0.725543 Sr\n0.013397 0.106574 0.899183 Sr\n0.987777 0.085178 0.812603 Sr\n0.337565 0.764656 0.856437 Sr\n0.325289 0.733895 0.944103 Sr\n0.650152 0.405356 0.959176 Sr\n0.042093 0.007426 0.996486 Nb\n0.412018 0.738424 0.118964 Nb\n0.751698 0.361802 0.236695 Nb\n0.456066 0.542638 0.316406 Nb\n0.157191 0.867788 0.372093 Nb\n0.541682 0.583464 0.497653 Nb\n0.886115 0.228745 0.615130 Nb\n0.589272 0.417212 0.694181 Nb\n0.282776 0.736611 0.748954 Nb\n0.672060 0.432529 0.875145 Nb\n0.645277 0.657145 0.088381 O\n0.415449 0.151314 0.008044 O\n0.116796 0.517303 0.087560 O\n0.819489 0.078082 0.231329 O\n0.934453 0.094426 0.036224 O\n0.479862 0.041379 0.086951 O\n0.718242 0.977559 0.146148 O\n0.330886 0.435920 0.147933 O\n0.383749 0.115216 0.228757 O\n0.410862 0.827306 0.330218 O\n0.767319 0.548664 0.197947 O\n0.178824 0.817739 0.145355 O\n0.100680 0.586324 0.247984 O\n0.127308 0.330710 0.303728 O\n0.922366 0.825961 0.334375 O\n0.788929 0.517662 0.469041 O\n0.452977 0.347683 0.353030 O\n0.640229 0.509804 0.277228 O\n0.470226 0.039112 0.397961 O\n0.249384 0.342694 0.465483 O\n0.061389 0.538847 0.387731 O\n0.958948 0.948085 0.609504 O\n0.589221 0.864798 0.466016 O\n0.949650 0.951695 0.399574 O\n0.840122 0.826219 0.525901 O\n0.460305 0.278854 0.526620 O\n0.520691 0.979145 0.606522 O\n0.532047 0.697840 0.708188 O\n0.898580 0.416609 0.576680 O\n0.302094 0.658992 0.523843 O\n0.233901 0.457220 0.626231 O\n0.260104 0.203315 0.681665 O\n0.039300 0.690219 0.711006 O\n0.919631 0.375212 0.846328 O\n0.767125 0.374916 0.654914 O\n0.581729 0.219854 0.730698 O\n0.588688 0.910107 0.776238 O\n0.165902 0.408299 0.765953 O\n0.378833 0.190690 0.844550 O\n0.040795 0.674833 0.997078 O\n0.723278 0.716471 0.844154 O\n0.072008 0.829351 0.774549 O\n0.971919 0.665580 0.904952 O\n0.595964 0.127575 0.905981 O\n0.678289 0.801584 0.980315 O\n0.436915 0.515771 0.901580 O\n0.140420 0.232079 0.958380 O\n",
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{
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"created_at": "2022-09-04T14:46:08.070547Z",
"structure_string": "Bi26 Mo10 O69\n1.0\n-5.920039 0.000000 0.000000\n-0.001933 -11.906897 0.000000\n0.173035 5.393117 24.933940\nBi Mo O\n26 10 69\ndirect\n0.091395 0.541700 0.327048 Bi\n0.908605 0.458300 0.672952 Bi\n0.496956 0.429006 0.407999 Bi\n0.503044 0.570994 0.592001 Bi\n0.589924 0.344715 0.258807 Bi\n0.410076 0.655285 0.741193 Bi\n0.994262 0.232517 0.346880 Bi\n0.005738 0.767483 0.653120 Bi\n0.997838 0.142223 0.183671 Bi\n0.002162 0.857777 0.816329 Bi\n0.078224 0.462930 0.177121 Bi\n0.921776 0.537070 0.822879 Bi\n0.583249 0.659286 0.252083 Bi\n0.416751 0.340714 0.747917 Bi\n0.490439 0.732416 0.404238 Bi\n0.509561 0.267584 0.595762 Bi\n0.994449 0.858739 0.324727 Bi\n0.005551 0.141261 0.675273 Bi\n0.985564 0.769596 0.162397 Bi\n0.014436 0.230404 0.837603 Bi\n0.479121 0.582419 0.095612 Bi\n0.520879 0.417581 0.904388 Bi\n0.482102 0.259802 0.105944 Bi\n0.517898 0.740198 0.894056 Bi\n0.000000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.503800 0.997235 0.248311 Mo\n0.496200 0.002765 0.751689 Mo\n0.006203 0.657712 0.486712 Mo\n0.993797 0.342288 0.513288 Mo\n0.009230 0.674229 0.987874 Mo\n0.990770 0.325771 0.012126 Mo\n0.494110 0.928254 0.078089 Mo\n0.505890 0.071746 0.921911 Mo\n0.505933 0.076962 0.426123 Mo\n0.494067 0.923038 0.573877 Mo\n0.268191 0.500874 0.250886 O\n0.731809 0.499126 0.749114 O\n0.783993 0.500260 0.251777 O\n0.216007 0.499740 0.748223 O\n0.731060 0.738061 0.336323 O\n0.268940 0.261939 0.663677 O\n0.900369 0.237508 0.261085 O\n0.099631 0.762492 0.738915 O\n0.240386 0.363183 0.345427 O\n0.759614 0.636817 0.654573 O\n0.725478 0.263782 0.168973 O\n0.274522 0.736218 0.831027 O\n0.741574 0.632039 0.155773 O\n0.258426 0.367961 0.844227 O\n0.751148 0.368548 0.347187 O\n0.248852 0.631452 0.652813 O\n0.227685 0.725603 0.334711 O\n0.772315 0.274397 0.665289 O\n0.424309 0.439567 0.135300 O\n0.575691 0.560433 0.864700 O\n0.218129 0.276560 0.167806 O\n0.781871 0.723440 0.832194 O\n0.235861 0.638158 0.160369 O\n0.764139 0.361842 0.839631 O\n0.898274 0.763652 0.244211 O\n0.101726 0.236348 0.755789 O\n0.456305 0.555364 0.357323 O\n0.543695 0.444636 0.642677 O\n0.325197 0.872111 0.242138 O\n0.674803 0.127889 0.757862 O\n0.323498 0.122002 0.250983 O\n0.676502 0.877998 0.749017 O\n0.046402 0.805030 0.470345 O\n0.953598 0.194970 0.529655 O\n0.758849 0.619961 0.441084 O\n0.241151 0.380039 0.558916 O\n0.898549 0.804146 0.967145 O\n0.101451 0.195854 0.032855 O\n0.672182 0.013001 0.307757 O\n0.327818 0.986999 0.692243 O\n0.783408 0.004926 0.423217 O\n0.216592 0.995074 0.576783 O\n0.256908 0.624825 0.948857 O\n0.743092 0.375175 0.051143 O\n0.691734 0.980775 0.191955 O\n0.308266 0.019225 0.808045 O\n0.517877 0.202992 0.398481 O\n0.482123 0.797008 0.601519 O\n0.061315 0.700270 0.058631 O\n0.938685 0.299730 0.941369 O\n0.795094 0.568809 0.971804 O\n0.204906 0.431191 0.028196 O\n0.292349 0.976341 0.395843 O\n0.707651 0.023659 0.604157 O\n0.348321 0.899503 0.013666 O\n0.651679 0.100497 0.986334 O\n0.780347 0.984199 0.073792 O\n0.219653 0.015801 0.926208 O\n0.031459 0.287356 0.441430 O\n0.968541 0.712644 0.558570 O\n0.323455 0.038012 0.116969 O\n0.676545 0.961988 0.883031 O\n0.500859 0.799611 0.102858 O\n0.499141 0.200389 0.897142 O\n0.285825 0.616032 0.456007 O\n0.714175 0.383968 0.543993 O\n0.419279 0.117321 0.494341 O\n0.580721 0.882679 0.505659 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 105,
"nelements": 3,
"elements": [
"Bi",
"Mo",
"O"
],
"chemical_system": "Bi-Mo-O",
"density": 7.082943643411287,
"density_atomic": 0.059741376426330615,
"volume": 1757.5758424227056,
"volume_molar": 10.080351542328678,
"formula_full": "Bi26 Mo10 O69",
"formula_reduced": "Bi26Mo10O69",
"formula_anonymous": "A10B26C69",
"energy": -740.85697441,
"energy_per_atom": -7.055780708666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -661.43397441,
"band_gap": 2.0327,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1073338,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.067000Z",
"spacegroup": 2
}
]
}