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{
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{
"id": "mp-1175753",
"created_at": "2022-09-04T14:40:22.202788Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.925382 0.000000 0.000000\n2.707585 7.147030 0.000000\n2.777537 2.405319 6.791897\nLi Mn Co O\n9 2 5 16\ndirect\n0.377391 0.618348 0.131847 Li\n0.234202 0.259436 0.252434 Li\n0.623943 0.375716 0.875721 Li\n0.498994 0.997973 0.003670 Li\n0.873952 0.128063 0.620979 Li\n0.753710 0.744671 0.757480 Li\n0.126143 0.875948 0.373222 Li\n0.006796 0.500532 0.487249 Li\n0.875198 0.620614 0.128688 Li\n0.004820 0.995315 0.003203 Mn\n0.245051 0.749370 0.753015 Mn\n0.752553 0.254071 0.246596 Co\n0.635075 0.868592 0.370862 Co\n0.507913 0.499723 0.492799 Co\n0.373992 0.133432 0.619250 Co\n0.113758 0.379748 0.881032 Co\n0.993851 0.768254 0.238280 O\n0.852759 0.371208 0.374163 O\n0.249796 0.506293 0.976142 O\n0.129437 0.119941 0.110461 O\n0.490949 0.253852 0.734290 O\n0.348184 0.876447 0.876328 O\n0.732071 0.016708 0.479537 O\n0.593504 0.638847 0.632078 O\n0.760117 0.475850 0.017010 O\n0.666089 0.113136 0.118578 O\n0.010637 0.240097 0.765936 O\n0.908299 0.873754 0.872242 O\n0.259074 0.990151 0.519218 O\n0.126837 0.631884 0.637176 O\n0.503298 0.747477 0.270465 O\n0.371609 0.374554 0.380042 O\n",
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"elements": [
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],
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"volume": 287.62925082686405,
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"formula_full": "Li9 Mn2 Co5 O16",
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"updated_at": "2021-11-28T01:34:55.291000Z",
"spacegroup": 1
},
{
"id": "mp-758776",
"created_at": "2022-09-04T14:40:22.075260Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.777764 0.000000 0.000000\n4.878806 8.486449 0.000000\n0.075305 0.052664 14.109180\nLi V P O\n6 6 16 58\ndirect\n0.086915 0.689074 0.055024 Li\n0.225255 0.085167 0.055186 Li\n0.307016 0.913018 0.447979 Li\n0.684777 0.086933 0.563548 Li\n0.774182 0.318274 0.445401 Li\n0.905120 0.319510 0.938407 Li\n0.003844 0.433756 0.741910 V\n0.429481 0.569056 0.751204 V\n0.438448 0.998712 0.248977 V\n0.570768 0.994814 0.756864 V\n0.563220 0.432108 0.243408 V\n0.997060 0.570469 0.257645 V\n0.085466 0.681510 0.840686 P\n0.233244 0.683285 0.342813 P\n0.087907 0.227792 0.341105 P\n0.341526 0.329781 0.629578 P\n0.326740 0.335567 0.129688 P\n0.227376 0.090986 0.840491 P\n0.319954 0.912157 0.660516 P\n0.683194 0.230432 0.841638 P\n0.314892 0.771328 0.157589 P\n0.682716 0.088982 0.341678 P\n0.774360 0.914136 0.157637 P\n0.669344 0.659217 0.870275 P\n0.662384 0.664468 0.370219 P\n0.914172 0.773803 0.657063 P\n0.767051 0.319852 0.658978 P\n0.914349 0.321120 0.158768 P\n0.000361 0.764215 0.569317 O\n0.089641 0.655991 0.334915 O\n0.210828 0.792322 0.250868 O\n0.234976 0.760071 0.072001 O\n0.093671 0.521609 0.819047 O\n0.254427 0.657411 0.831892 O\n0.181032 0.485715 0.171609 O\n0.096210 0.381837 0.323937 O\n0.997263 0.248300 0.067911 O\n0.080925 0.258746 0.835931 O\n0.340448 0.476354 0.675831 O\n0.187676 0.333681 0.672915 O\n0.385277 0.523067 0.321598 O\n0.340456 0.331896 0.524405 O\n0.328761 0.332665 0.024757 O\n0.523907 0.383504 0.825379 O\n0.327925 0.183298 0.171586 O\n0.477555 0.335082 0.174182 O\n0.256686 0.082351 0.339779 O\n0.207909 0.003156 0.750153 O\n0.237500 0.009713 0.931550 O\n0.248368 0.992901 0.570027 O\n0.380921 0.099292 0.821665 O\n0.490154 0.179068 0.669711 O\n0.661382 0.257140 0.334476 O\n0.338634 0.917237 0.160353 O\n0.520756 0.098036 0.318577 O\n0.242464 0.762233 0.428931 O\n0.758573 0.243601 0.568842 O\n0.479032 0.905970 0.681045 O\n0.655667 0.087355 0.835769 O\n0.787591 0.205865 0.746150 O\n0.344255 0.743702 0.668686 O\n0.512679 0.816239 0.327489 O\n0.619191 0.904981 0.179838 O\n0.760176 0.001708 0.070269 O\n0.744724 0.013233 0.434462 O\n0.794306 0.994806 0.253807 O\n0.743322 0.918167 0.663190 O\n0.521902 0.660707 0.825379 O\n0.477821 0.618453 0.176013 O\n0.666233 0.812663 0.826485 O\n0.662484 0.668235 0.475169 O\n0.667658 0.661941 0.975459 O\n0.616106 0.478508 0.675974 O\n0.812803 0.666097 0.325697 O\n0.666614 0.514140 0.329615 O\n0.918627 0.743703 0.163858 O\n0.992070 0.794742 0.753211 O\n0.007989 0.748625 0.932623 O\n0.904595 0.619162 0.676331 O\n0.819975 0.511700 0.829549 O\n0.745799 0.344520 0.166537 O\n0.907163 0.479327 0.179644 O\n0.769976 0.235496 0.925829 O\n0.912369 0.343049 0.664643 O\n0.992474 0.238838 0.425371 O\n0.009608 0.205233 0.245347 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5116619505497444,
"density_atomic": 0.07345665040126026,
"volume": 1170.7585294213816,
"volume_molar": 8.19822402342577,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.08667972,
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"updated_at": "2021-11-28T01:35:04.328000Z",
"spacegroup": 1
},
{
"id": "mp-765618",
"created_at": "2022-09-04T14:40:22.080055Z",
"structure_string": "Mn6 O7 F5\n1.0\n5.535940 0.000000 0.000000\n1.761520 5.295320 0.000000\n2.267657 1.450879 6.852726\nMn O F\n6 7 5\ndirect\n0.686079 0.693494 0.837950 Mn\n0.338639 0.337575 0.674115 Mn\n0.679439 0.610822 0.311688 Mn\n0.329180 0.333078 0.164389 Mn\n0.990669 0.983224 0.502717 Mn\n0.975985 0.044662 0.998975 Mn\n0.025226 0.643658 0.672173 O\n0.226141 0.250065 0.958414 O\n0.771185 0.797035 0.025940 O\n0.430414 0.412967 0.381236 O\n0.973283 0.321642 0.328414 O\n0.645061 0.030532 0.673170 O\n0.683069 0.344691 0.002969 O\n0.365653 0.922729 0.339016 F\n0.892416 0.849968 0.305767 F\n0.573256 0.577287 0.642117 F\n0.112658 0.105629 0.690686 F\n0.301645 0.740944 0.990261 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.435737455294649,
"density_atomic": 0.08960361954366722,
"volume": 200.88474206366098,
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"formula_full": "Mn6 O7 F5",
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"formula_anonymous": "A5B6C7",
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"updated_at": "2021-11-28T01:34:54.059000Z",
"spacegroup": 1
},
{
"id": "mp-1245249",
"created_at": "2022-09-04T14:40:22.122852Z",
"structure_string": "Si45 N60\n1.0\n10.515448 -0.105803 0.207134\n-0.099629 10.836375 0.086699\n0.207577 0.093750 10.555312\nSi N\n45 60\ndirect\n0.034420 0.631658 0.566860 Si\n0.777702 0.613727 0.451524 Si\n0.672073 0.782031 0.725989 Si\n0.196511 0.598330 0.287307 Si\n0.227263 0.311415 0.297376 Si\n0.619365 0.557034 0.868022 Si\n0.649543 0.794442 0.015618 Si\n0.039112 0.908101 0.687633 Si\n0.301747 0.576235 0.838722 Si\n0.145725 0.347087 0.991068 Si\n0.319074 0.677332 0.535391 Si\n0.452189 0.753781 0.182715 Si\n0.748977 0.152111 0.042839 Si\n0.580940 0.316778 0.188007 Si\n0.654023 0.393499 0.622602 Si\n0.478425 0.009440 0.012379 Si\n0.973632 0.485074 0.140893 Si\n0.430135 0.921900 0.765716 Si\n0.334981 0.884785 0.355158 Si\n0.950549 0.953459 0.998566 Si\n0.752490 0.992884 0.567251 Si\n0.073256 0.129749 0.808010 Si\n0.202903 0.132748 0.052707 Si\n0.220461 0.120760 0.418698 Si\n0.418580 0.754493 0.906335 Si\n0.530975 0.589434 0.604708 Si\n0.913699 0.869741 0.468366 Si\n0.947112 0.181857 0.487518 Si\n0.470431 0.240300 0.444521 Si\n0.956835 0.380282 0.668635 Si\n0.882074 0.022593 0.247433 Si\n0.094507 0.695927 0.984191 Si\n0.872470 0.305724 0.242954 Si\n0.442601 0.974390 0.555450 Si\n0.976354 0.427924 0.393924 Si\n0.693090 0.563562 0.152679 Si\n0.224137 0.942513 0.165247 Si\n0.649002 0.871815 0.383674 Si\n0.821698 0.209354 0.739845 Si\n0.963558 0.550091 0.873326 Si\n0.452947 0.497824 0.334017 Si\n0.393631 0.469255 0.040253 Si\n0.699461 0.994170 0.858122 Si\n0.589051 0.054020 0.246683 Si\n0.952285 0.740116 0.190888 Si\n0.968863 0.771777 0.613297 N\n0.578861 0.738805 0.617755 N\n0.933465 0.571424 0.454152 N\n0.501554 0.888116 0.294369 N\n0.741593 0.276296 0.144913 N\n0.760829 0.901658 0.974564 N\n0.479236 0.840924 0.036669 N\n0.566974 0.289047 0.552123 N\n0.982828 0.989368 0.833652 N\n0.603215 0.465467 0.258812 N\n0.008360 0.433413 0.985828 N\n0.477163 0.348700 0.074390 N\n0.176339 0.645053 0.461277 N\n0.533513 0.005773 0.857318 N\n0.234770 0.999468 0.316724 N\n0.570483 0.487788 0.732744 N\n0.706028 0.507569 0.994698 N\n0.246082 0.715240 0.916683 N\n0.623630 0.724248 0.869918 N\n0.105746 0.999377 0.076389 N\n0.448707 0.590330 0.932642 N\n0.602349 0.974529 0.503452 N\n0.016665 0.526412 0.706285 N\n0.759021 0.760451 0.414481 N\n0.752799 0.144732 0.875282 N\n0.792780 0.356971 0.693713 N\n0.882555 0.073015 0.089387 N\n0.442974 0.595160 0.461894 N\n0.287906 0.799117 0.222144 N\n0.264471 0.449322 0.940541 N\n0.454436 0.248694 0.815017 N\n0.599457 0.081034 0.085512 N\n0.998602 0.330808 0.518695 N\n0.739871 0.923699 0.717429 N\n0.182768 0.007769 0.737661 N\n0.157810 0.203953 0.917078 N\n0.041564 0.967027 0.536055 N\n0.542264 0.192935 0.300647 N\n0.371260 0.259152 0.754376 N\n0.982566 0.801473 0.039978 N\n0.726069 0.979575 0.283094 N\n0.363079 0.578540 0.215335 N\n0.955418 0.872854 0.294405 N\n0.914558 0.165792 0.325286 N\n0.852637 0.597768 0.185799 N\n0.345978 0.841857 0.509796 N\n0.079532 0.092770 0.510537 N\n0.372714 0.356524 0.365194 N\n0.193119 0.273111 0.136123 N\n0.342153 0.616592 0.685700 N\n0.334932 0.042027 0.074340 N\n0.983143 0.244825 0.755227 N\n0.291001 0.005173 0.777182 N\n0.369426 0.109012 0.494456 N\n0.085024 0.632130 0.163987 N\n0.800190 0.554719 0.887115 N\n0.673554 0.524320 0.525216 N\n0.127869 0.444464 0.311560 N\n0.615490 0.703184 0.151520 N\n0.823204 0.131493 0.594555 N\n",
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],
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"formula_full": "Si45 N60",
"formula_reduced": "Si3N4",
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"energy": -819.2191895899999,
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},
{
"id": "mp-1074957",
"created_at": "2022-09-04T14:40:22.216078Z",
"structure_string": "Mg6 Si8\n1.0\n6.048077 0.000000 0.000000\n-1.776577 6.415399 0.000000\n-1.935073 -2.916061 6.835486\nMg Si\n6 8\ndirect\n0.941431 0.612023 0.543130 Mg\n0.425319 0.734462 0.402803 Mg\n0.414710 0.075242 0.778186 Mg\n0.681161 0.773552 0.906046 Mg\n0.972039 0.023524 0.402003 Mg\n0.047918 0.260096 0.141236 Mg\n0.233548 0.413516 0.844232 Si\n0.152958 0.758225 0.948768 Si\n0.959081 0.639980 0.167277 Si\n0.545366 0.435893 0.135814 Si\n0.856839 0.071559 0.725144 Si\n0.618600 0.207239 0.514360 Si\n0.360344 0.419758 0.571077 Si\n0.537155 0.075199 0.166645 Si\n",
"nsites": 14,
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"elements": [
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],
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"volume": 265.22251068832566,
"volume_molar": 11.40862351489787,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
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"energy": -51.152048570000005,
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{
"id": "mp-1366463",
"created_at": "2022-09-04T14:40:22.319499Z",
"structure_string": "Ca3 Fe2 Re2 O12\n1.0\n5.379292 0.000000 0.000000\n0.043435 5.536449 0.000000\n0.001853 0.002448 7.724283\nCa Fe Re O\n3 2 2 12\ndirect\n0.015500 0.942632 0.752889 Ca\n0.490027 0.448990 0.749363 Ca\n0.510865 0.553204 0.252481 Ca\n0.000065 0.489523 0.004033 Fe\n0.503302 0.000677 0.496098 Fe\n0.504166 0.002677 0.008816 Re\n0.997513 0.492487 0.492221 Re\n0.081839 0.475647 0.257559 O\n0.424775 0.983972 0.241786 O\n0.919115 0.522268 0.744506 O\n0.589087 0.021721 0.756185 O\n0.781225 0.795862 0.036554 O\n0.703719 0.305349 0.464652 O\n0.219213 0.202334 0.949146 O\n0.288502 0.697327 0.539535 O\n0.302050 0.715694 0.956319 O\n0.199291 0.218239 0.552494 O\n0.797373 0.774309 0.459766 O\n0.686524 0.295919 0.038000 O\n",
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{
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{
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{
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"structure_string": "Mn1 Zn3 Mo9 O45\n1.0\n9.907819 0.000000 0.000000\n-2.382885 9.659587 0.000000\n-2.374152 -3.107767 9.222909\nMn Zn Mo O\n1 3 9 45\ndirect\n0.505702 0.504619 0.504286 Mn\n0.895623 0.469490 0.067023 Zn\n0.481811 0.068126 0.908794 Zn\n0.066123 0.888942 0.460632 Zn\n0.292329 0.499470 0.709637 Mo\n0.494754 0.710315 0.292820 Mo\n0.711406 0.293174 0.494987 Mo\n0.647765 0.626602 0.852461 Mo\n0.624487 0.852240 0.647066 Mo\n0.855724 0.649507 0.627067 Mo\n0.353552 0.153923 0.391955 Mo\n0.392146 0.352732 0.154998 Mo\n0.152953 0.390378 0.351517 Mo\n0.787846 0.574043 0.958830 O\n0.568865 0.956048 0.786963 O\n0.964495 0.789848 0.576357 O\n0.221675 0.055492 0.458623 O\n0.464613 0.222440 0.060684 O\n0.056003 0.458222 0.220980 O\n0.475241 0.477431 0.824405 O\n0.473925 0.824417 0.475656 O\n0.829805 0.477669 0.478732 O\n0.532378 0.179258 0.528331 O\n0.530087 0.532042 0.180092 O\n0.178177 0.531300 0.529232 O\n0.627755 0.771769 0.971407 O\n0.769282 0.973903 0.629308 O\n0.975276 0.631552 0.772749 O\n0.358213 0.025981 0.243506 O\n0.243718 0.354063 0.025335 O\n0.023900 0.242448 0.355573 O\n0.817739 0.580496 0.213628 O\n0.576683 0.215322 0.822752 O\n0.214183 0.804630 0.559743 O\n0.014196 0.442534 0.928322 O\n0.424432 0.922985 0.012515 O\n0.926541 0.009579 0.438665 O\n0.768348 0.769268 0.767584 O\n0.241171 0.239818 0.239761 O\n0.279855 0.645773 0.835976 O\n0.645824 0.837860 0.284598 O\n0.838115 0.281166 0.642486 O\n0.713676 0.171128 0.341764 O\n0.343108 0.713577 0.169823 O\n0.169110 0.345052 0.711166 O\n0.177816 0.844412 0.959330 O\n0.816936 0.954092 0.223954 O\n0.951902 0.226011 0.816568 O\n0.666519 0.489180 0.643281 O\n0.487958 0.643514 0.664654 O\n0.646005 0.667284 0.490388 O\n0.338252 0.364134 0.514323 O\n0.520624 0.340375 0.365361 O\n0.365811 0.517546 0.338254 O\n0.061376 0.991968 0.012055 O\n0.790208 0.260154 0.944999 O\n0.260104 0.945445 0.817150 O\n0.941743 0.793249 0.254591 O\n",
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{
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{
"id": "mp-1247681",
"created_at": "2022-09-04T14:40:22.485024Z",
"structure_string": "Ca32 Ti8 Mn24 O92\n1.0\n10.916153 -0.003079 -0.032141\n-0.004136 15.410424 -0.008786\n-0.031504 -0.006269 10.764671\nCa Ti Mn O\n32 8 24 92\ndirect\n0.009329 0.119754 0.504941 Ca\n0.011940 0.117485 0.999129 Ca\n0.019827 0.625680 0.496267 Ca\n0.022061 0.625538 0.995560 Ca\n0.528927 0.132012 0.504660 Ca\n0.536976 0.122659 0.973208 Ca\n0.526581 0.624567 0.498261 Ca\n0.522203 0.624474 0.993308 Ca\n0.491619 0.384596 0.997136 Ca\n0.481463 0.385107 0.506701 Ca\n0.488016 0.866544 0.995913 Ca\n0.483853 0.863702 0.513676 Ca\n0.967821 0.387506 0.001041 Ca\n0.974848 0.382857 0.504286 Ca\n0.973312 0.868647 0.005387 Ca\n0.968729 0.868018 0.504923 Ca\n0.231099 0.391007 0.252554 Ca\n0.229789 0.384158 0.739668 Ca\n0.228536 0.870511 0.244974 Ca\n0.232882 0.864439 0.751060 Ca\n0.729394 0.384310 0.244650 Ca\n0.724282 0.380184 0.747019 Ca\n0.730455 0.865654 0.246598 Ca\n0.724759 0.870555 0.744897 Ca\n0.242115 0.120594 0.264614 Ca\n0.276229 0.119661 0.736803 Ca\n0.274592 0.626455 0.255158 Ca\n0.272922 0.624410 0.758374 Ca\n0.774435 0.118350 0.252699 Ca\n0.767336 0.124761 0.752738 Ca\n0.770526 0.624728 0.254620 Ca\n0.771555 0.625677 0.754571 Ca\n0.995877 0.992966 0.249531 Ti\n0.989242 0.996248 0.757178 Ti\n0.251560 0.996560 0.996394 Ti\n0.232012 0.990803 0.512065 Ti\n0.257351 0.243708 0.966611 Ti\n0.244996 0.254376 0.498289 Ti\n0.987859 0.251596 0.266748 Ti\n0.988734 0.252569 0.749703 Ti\n0.999963 0.502942 0.249894 Mn\n0.001431 0.501655 0.750246 Mn\n0.506698 0.987649 0.243956 Mn\n0.501917 0.999027 0.748455 Mn\n0.499497 0.503890 0.250969 Mn\n0.500295 0.501582 0.749995 Mn\n0.249887 0.502186 0.004433 Mn\n0.251257 0.504470 0.500475 Mn\n0.747114 0.997431 0.998978 Mn\n0.744412 -0.000062 0.500571 Mn\n0.748660 0.502950 0.000370 Mn\n0.751216 0.500787 0.500497 Mn\n0.250665 0.748108 0.004027 Mn\n0.251223 0.747593 0.499659 Mn\n0.749462 0.250799 0.000425 Mn\n0.747852 0.251608 0.501807 Mn\n0.749953 0.748630 0.000634 Mn\n0.750173 0.748300 0.500196 Mn\n0.000723 0.747270 0.250754 Mn\n0.001267 0.748557 0.751084 Mn\n0.516006 0.255931 0.259427 Mn\n0.504302 0.251533 0.744490 Mn\n0.499628 0.747471 0.251524 Mn\n0.500419 0.747227 0.751407 Mn\n0.103155 0.264327 0.591337 O\n0.106499 0.771851 0.105688 O\n0.107271 0.773003 0.604478 O\n0.590290 0.259986 0.099714 O\n0.599660 0.270303 0.595337 O\n0.607674 0.772078 0.108660 O\n0.608169 0.765479 0.607509 O\n0.396919 0.210955 0.365129 O\n0.405032 0.229036 0.896448 O\n0.396068 0.725365 0.397137 O\n0.396372 0.731566 0.897609 O\n0.900784 0.231409 0.404285 O\n0.902223 0.233109 0.900242 O\n0.897454 0.730931 0.396255 O\n0.897704 0.730157 0.896591 O\n0.152145 0.244021 0.333647 O\n0.151533 0.230483 0.839191 O\n0.147607 0.730253 0.352116 O\n0.148539 0.731651 0.852995 O\n0.656357 0.223957 0.351511 O\n0.651244 0.230906 0.850161 O\n0.646213 0.728659 0.354220 O\n0.645314 0.729678 0.855604 O\n0.354129 0.264179 0.638098 O\n0.357752 0.773252 0.145843 O\n0.356204 0.768979 0.644044 O\n0.862358 0.271901 0.143641 O\n0.851913 0.272022 0.649962 O\n0.857731 0.770247 0.145275 O\n0.857457 0.771667 0.645964 O\n0.357306 0.484629 0.147130 O\n0.356343 0.481204 0.643375 O\n0.353103 0.999831 0.163243 O\n0.355500 0.983846 0.640850 O\n0.855957 0.481424 0.145798 O\n0.857588 0.477643 0.645855 O\n0.851708 0.980658 0.145844 O\n0.852913 0.979384 0.645831 O\n0.142910 0.009980 0.357755 O\n0.145805 0.025530 0.860604 O\n0.148150 0.520798 0.352117 O\n0.148933 0.515253 0.852838 O\n0.627492 0.029521 0.356632 O\n0.648370 0.019432 0.848730 O\n0.646590 0.519208 0.354028 O\n0.645377 0.520177 0.854428 O\n0.393993 0.022899 0.896086 O\n0.395611 0.523356 0.397464 O\n0.395740 0.513154 0.897307 O\n0.888807 0.019391 0.393585 O\n0.894349 0.015858 0.897567 O\n0.898921 0.518342 0.396881 O\n0.898023 0.518311 0.896683 O\n0.102613 0.483152 0.105156 O\n0.107800 0.478602 0.604716 O\n0.104833 0.984192 0.106111 O\n0.100227 0.977151 0.607144 O\n0.607182 0.481251 0.107625 O\n0.607622 0.481784 0.605633 O\n0.601698 0.985461 0.094205 O\n0.598324 0.980370 0.598673 O\n0.012497 0.377156 0.278418 O\n0.014454 0.375278 0.785185 O\n0.006501 0.872556 0.285497 O\n0.012405 0.874410 0.789767 O\n0.496885 0.377278 0.284671 O\n0.505638 0.375195 0.782464 O\n0.505862 0.872721 0.298571 O\n0.506136 0.874162 0.782716 O\n0.494095 0.125660 0.715550 O\n0.491792 0.626803 0.208710 O\n0.488871 0.623978 0.714658 O\n0.998490 0.129110 0.217288 O\n0.988550 0.124254 0.715734 O\n0.987934 0.625786 0.209927 O\n0.989741 0.624930 0.710780 O\n0.226729 0.148509 0.061650 O\n0.244653 0.119561 0.515158 O\n0.240743 0.628989 0.037813 O\n0.234936 0.625674 0.542990 O\n0.745784 0.124179 0.036950 O\n0.744081 0.126239 0.540498 O\n0.740567 0.626005 0.038055 O\n0.745410 0.623875 0.537729 O\n0.264600 0.375136 0.464164 O\n0.252685 0.356639 0.014811 O\n0.269096 0.876394 0.458490 O\n0.263703 0.880211 0.969888 O\n0.759105 0.374854 0.459249 O\n0.751623 0.375996 0.965992 O\n0.753789 0.875044 0.461797 O\n0.756244 0.874095 0.961942 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.086038962780285,
"density_atomic": 0.08614767382314413,
"volume": 1810.8440202373704,
"volume_molar": 6.9904856309447005,
"formula_full": "Ca32 Ti8 Mn24 O92",
"formula_reduced": "Ca8Ti2Mn6O23",
"formula_anonymous": "A2B6C8D23",
"energy": -1234.9712329600002,
"energy_per_atom": -7.916482262564104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1131.73523296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.310000Z",
"spacegroup": 1
}
]
}