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{
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{
"id": "mp-776135",
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"structure_string": "Fe23 O32\n1.0\n8.418572 0.000000 0.000000\n-0.025282 8.450244 0.000000\n-0.009921 -0.059507 8.461089\nFe O\n23 32\ndirect\n0.507487 0.002375 0.503213 Fe\n0.870956 0.125224 0.369347 Fe\n0.121596 0.123851 0.624457 Fe\n0.383038 0.128854 0.882440 Fe\n0.240486 0.251858 0.248627 Fe\n0.748405 0.247435 0.751780 Fe\n0.872417 0.373140 0.124418 Fe\n0.124221 0.375726 0.876024 Fe\n0.624660 0.365587 0.366386 Fe\n0.379081 0.375979 0.625308 Fe\n0.001962 0.494601 0.495709 Fe\n0.506780 0.503160 0.002226 Fe\n0.123208 0.624747 0.125059 Fe\n0.876011 0.624096 0.874720 Fe\n0.376962 0.625729 0.372054 Fe\n0.627311 0.625114 0.624800 Fe\n0.748712 0.751096 0.244453 Fe\n0.249255 0.750483 0.751773 Fe\n0.122519 0.874857 0.372488 Fe\n0.872952 0.873226 0.623438 Fe\n0.379266 0.882891 0.128529 Fe\n0.626906 0.877182 0.879427 Fe\n0.998263 0.002068 0.008540 Fe\n0.111062 0.119707 0.383799 O\n0.354502 0.113249 0.115573 O\n0.614429 0.105752 0.864374 O\n0.131221 0.127870 0.864591 O\n0.884673 0.127815 0.608367 O\n0.891336 0.144782 0.142841 O\n0.644289 0.128923 0.387257 O\n0.364075 0.136567 0.630571 O\n0.871255 0.363073 0.361007 O\n0.135932 0.367692 0.630206 O\n0.373725 0.368586 0.867189 O\n0.376706 0.380548 0.382731 O\n0.645163 0.389181 0.126264 O\n0.110971 0.391097 0.120636 O\n0.876454 0.382664 0.889066 O\n0.614921 0.377980 0.627177 O\n0.889185 0.610981 0.119572 O\n0.612331 0.623813 0.377075 O\n0.368611 0.614344 0.614433 O\n0.882615 0.619876 0.637459 O\n0.117386 0.623342 0.889730 O\n0.131098 0.628563 0.358338 O\n0.358654 0.631181 0.131489 O\n0.635730 0.640825 0.872442 O\n0.133673 0.857872 0.126585 O\n0.863605 0.866888 0.881899 O\n0.627637 0.871933 0.644261 O\n0.612438 0.860687 0.104828 O\n0.374089 0.868004 0.366714 O\n0.876745 0.889535 0.370287 O\n0.120916 0.881404 0.620716 O\n0.387115 0.880986 0.882308 O\n",
"nsites": 55,
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"elements": [
"Fe",
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],
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"density": 4.955894132261324,
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"volume": 601.913304874487,
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"formula_full": "Fe23 O32",
"formula_reduced": "Fe23O32",
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"updated_at": "2021-11-28T01:34:38.298000Z",
"spacegroup": 1
},
{
"id": "mp-531591",
"created_at": "2022-09-04T14:40:15.341770Z",
"structure_string": "Mn20 V10 O40\n1.0\n5.356556 0.034395 3.093817\n1.824227 5.026834 3.083829\n0.041821 -0.032736 30.867964\nMn V O\n20 10 40\ndirect\n0.258543 0.254064 0.047768 Mn\n0.140116 0.622752 0.124019 Mn\n0.247716 0.247131 0.251367 Mn\n0.011216 0.011172 0.397947 Mn\n0.627692 0.130300 0.125164 Mn\n0.625901 0.621394 0.124559 Mn\n0.239432 0.240068 0.452359 Mn\n0.622705 0.618857 0.226354 Mn\n0.006966 0.006897 0.598225 Mn\n0.625791 0.625663 0.324586 Mn\n0.008057 0.000556 0.800677 Mn\n0.624200 0.624274 0.424734 Mn\n0.243545 0.240654 0.651801 Mn\n0.625816 0.626016 0.524428 Mn\n0.624339 0.624756 0.624832 Mn\n0.228264 0.256668 0.849731 Mn\n0.625834 0.622790 0.724992 Mn\n0.617841 0.126606 0.926158 Mn\n0.622213 0.631182 0.824832 Mn\n0.615138 0.622097 0.926512 Mn\n0.001872 0.989800 0.002876 V\n0.005571 0.002046 0.199945 V\n0.635832 0.615096 0.026548 V\n0.129213 0.626604 0.325548 V\n0.627056 0.128444 0.325559 V\n0.125377 0.623043 0.524985 V\n0.622835 0.125476 0.525024 V\n0.122916 0.625333 0.725200 V\n0.627699 0.124284 0.724405 V\n0.130929 0.621951 0.923039 V\n0.414373 0.398501 0.069159 O\n0.409948 0.844117 0.069403 O\n0.386216 0.383806 0.170639 O\n0.851065 0.394848 0.071254 O\n0.376912 0.374641 0.282948 O\n0.364636 0.881333 0.175557 O\n0.357968 0.833356 0.281519 O\n0.881736 0.871327 0.074802 O\n0.373495 0.374524 0.368683 O\n0.886122 0.361007 0.175387 O\n0.834266 0.356929 0.281573 O\n0.882997 0.878109 0.177902 O\n0.373812 0.372982 0.481418 O\n0.425945 0.893855 0.366829 O\n0.355465 0.829540 0.481177 O\n0.372779 0.374118 0.568690 O\n0.892545 0.891142 0.271801 O\n0.894410 0.425937 0.366587 O\n0.877216 0.878071 0.367908 O\n0.829140 0.356030 0.480967 O\n0.375189 0.371254 0.682026 O\n0.419028 0.896151 0.568123 O\n0.356103 0.829356 0.681153 O\n0.895440 0.419393 0.568113 O\n0.879086 0.877854 0.480828 O\n0.374819 0.373258 0.767322 O\n0.876505 0.878576 0.567215 O\n0.832276 0.353570 0.680894 O\n0.341048 0.404246 0.879965 O\n0.421567 0.892742 0.769007 O\n0.336900 0.845039 0.881194 O\n0.896769 0.415939 0.768798 O\n0.877418 0.874388 0.681031 O\n0.342187 0.408507 0.967312 O\n0.880585 0.878939 0.767390 O\n0.827548 0.390266 0.877602 O\n0.370170 0.863390 0.979770 O\n0.881536 0.364577 0.978462 O\n0.875477 0.843477 0.886284 O\n0.878678 0.858927 0.979134 O\n",
"nsites": 70,
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"elements": [
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"V",
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],
"chemical_system": "Mn-O-V",
"density": 4.503515262431984,
"density_atomic": 0.0844451924453249,
"volume": 828.9400257489184,
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"formula_full": "Mn20 V10 O40",
"formula_reduced": "Mn2VO4",
"formula_anonymous": "AB2C4",
"energy": -625.8983319600001,
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"updated_at": "2021-11-28T01:34:56.084000Z",
"spacegroup": 1
},
{
"id": "mp-773010",
"created_at": "2022-09-04T14:45:59.215758Z",
"structure_string": "Li1 Fe23 O32\n1.0\n6.062006 -6.060321 0.000000\n6.062006 6.060321 0.000000\n0.003369 0.000000 8.571778\nLi Fe O\n1 23 32\ndirect\n0.000000 0.000000 0.000000 Li\n0.123069 0.623487 0.123069 Fe\n0.005268 0.753726 0.753726 Fe\n0.000000 0.500000 0.500000 Fe\n0.994732 0.246274 0.246274 Fe\n0.876931 0.876931 0.376513 Fe\n0.876931 0.376513 0.876931 Fe\n0.753726 0.005268 0.753726 Fe\n0.748598 0.251402 0.500000 Fe\n0.753726 0.753726 0.005268 Fe\n0.748598 0.500000 0.251402 Fe\n0.629846 0.629846 0.629846 Fe\n0.623487 0.123069 0.123069 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.251402 0.748598 Fe\n0.500000 0.748598 0.251402 Fe\n0.500000 0.500000 0.000000 Fe\n0.376513 0.876931 0.876931 Fe\n0.370154 0.370154 0.370154 Fe\n0.251402 0.748598 0.500000 Fe\n0.251402 0.500000 0.748598 Fe\n0.246274 0.994732 0.246274 Fe\n0.246274 0.246274 0.994732 Fe\n0.123069 0.123069 0.623487 Fe\n0.000818 0.739045 0.511037 O\n0.010234 0.010234 0.253521 O\n0.010234 0.253521 0.010234 O\n0.999182 0.260955 0.488963 O\n0.000818 0.511037 0.739045 O\n0.989766 0.989766 0.746479 O\n0.989766 0.746479 0.989766 O\n0.999182 0.488963 0.260955 O\n0.761735 0.761735 0.761735 O\n0.759878 0.500178 0.500178 O\n0.760120 0.247361 0.247361 O\n0.752639 0.752639 0.239880 O\n0.746479 0.989766 0.989766 O\n0.739045 0.000818 0.511037 O\n0.752639 0.239880 0.752639 O\n0.739045 0.511037 0.000818 O\n0.511037 0.000818 0.739045 O\n0.511037 0.739045 0.000818 O\n0.499822 0.499822 0.240122 O\n0.500178 0.500178 0.759878 O\n0.499822 0.240122 0.499822 O\n0.500178 0.759878 0.500178 O\n0.488963 0.999182 0.260955 O\n0.488963 0.260955 0.999182 O\n0.260955 0.999182 0.488963 O\n0.247361 0.247361 0.760120 O\n0.260955 0.488963 0.999182 O\n0.253521 0.010234 0.010234 O\n0.247361 0.760120 0.247361 O\n0.239880 0.752639 0.752639 O\n0.240122 0.499822 0.499822 O\n0.238265 0.238265 0.238265 O\n",
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"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.754642397752441,
"density_atomic": 0.0889150191679733,
"volume": 629.8148560729422,
"volume_molar": 6.772917350018569,
"formula_full": "Li1 Fe23 O32",
"formula_reduced": "LiFe23O32",
"formula_anonymous": "AB23C32",
"energy": -445.72349234,
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"updated_at": "2021-11-28T01:37:14.169000Z",
"spacegroup": 166
},
{
"id": "mp-1178199",
"created_at": "2022-09-04T14:44:13.189901Z",
"structure_string": "K3 Fe22 O34\n1.0\n6.059141 -0.004066 0.007809\n-3.033080 5.258279 0.008212\n0.031552 0.055710 24.137726\nK Fe O\n3 22 34\ndirect\n0.358268 0.679400 0.754647 K\n0.637765 0.397240 0.245016 K\n0.929725 0.085086 0.247299 K\n0.168269 0.831650 0.894835 Fe\n0.168741 0.832958 0.605433 Fe\n0.330746 0.670936 0.171105 Fe\n0.337981 0.669398 0.024264 Fe\n0.332225 0.670025 0.325878 Fe\n0.168317 0.336533 0.894769 Fe\n0.168543 0.336147 0.605432 Fe\n0.333145 0.666242 0.473883 Fe\n0.001473 0.000669 0.002354 Fe\n0.000879 0.000457 0.499772 Fe\n0.665301 0.833016 0.605163 Fe\n0.664088 0.831970 0.895441 Fe\n0.330346 0.166234 0.105371 Fe\n0.335397 0.168196 0.393964 Fe\n0.666670 0.333368 0.674713 Fe\n0.835400 0.670204 0.105375 Fe\n0.667945 0.334330 0.826673 Fe\n0.667276 0.333493 0.975557 Fe\n0.832163 0.665064 0.394264 Fe\n0.667978 0.334015 0.525826 Fe\n0.831754 0.168448 0.394561 Fe\n0.835443 0.167079 0.105029 Fe\n0.156935 0.843353 0.447243 O\n0.153175 0.849529 0.055255 O\n0.009891 0.504960 0.644480 O\n0.011377 0.506157 0.852309 O\n0.351111 0.644875 0.250361 O\n0.155660 0.313171 0.447606 O\n0.999819 0.999173 0.148154 O\n0.999967 0.001049 0.355293 O\n0.000944 0.000798 0.859031 O\n0.000114 0.999920 0.640913 O\n0.334044 0.667178 0.553243 O\n0.330385 0.664366 0.940983 O\n0.150686 0.302180 0.054390 O\n0.496985 0.990931 0.852883 O\n0.496372 0.991475 0.644360 O\n0.313550 0.156734 0.548731 O\n0.315350 0.157669 0.950851 O\n0.496004 0.505279 0.644381 O\n0.497259 0.506740 0.852838 O\n0.504912 0.497101 0.353577 O\n0.502813 0.496443 0.148040 O\n0.687440 0.844756 0.447786 O\n0.698025 0.850739 0.055258 O\n0.508746 0.016800 0.351090 O\n0.666810 0.333167 0.444255 O\n0.659554 0.330189 0.749234 O\n0.667520 0.333552 0.056732 O\n0.510016 0.020301 0.151600 O\n0.842959 0.686251 0.951148 O\n0.844591 0.687463 0.548740 O\n0.980714 0.490109 0.151760 O\n0.983806 0.492569 0.351060 O\n0.844687 0.156919 0.548844 O\n0.842714 0.156752 0.950942 O\n",
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"elements": [
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],
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"density": 4.082252921576287,
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"volume": 768.7406667636653,
"volume_molar": 7.846550005401774,
"formula_full": "K3 Fe22 O34",
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"energy": -455.09098533,
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"updated_at": "2021-11-28T01:36:30.089000Z",
"spacegroup": 1
},
{
"id": "mp-704268",
"created_at": "2022-09-04T14:46:29.404024Z",
"structure_string": "Mn36 Ag48 O96\n1.0\n6.413630 -11.108733 0.000000\n6.413630 11.108733 0.000000\n0.000000 0.000000 15.737184\nMn Ag O\n36 48 96\ndirect\n0.041873 0.705813 0.833313 Mn\n0.431774 0.946277 0.530836 Mn\n0.121685 0.667917 0.999831 Mn\n0.336060 0.294187 0.833354 Mn\n0.705813 0.041873 0.166687 Mn\n0.546233 0.878315 0.666498 Mn\n0.236844 0.847927 0.138003 Mn\n0.294187 0.336060 0.166646 Mn\n0.332083 0.453767 0.333165 Mn\n0.630101 0.000000 0.833333 Mn\n0.847927 0.236844 0.861997 Mn\n0.100247 0.281314 0.863496 Mn\n0.000000 0.790626 0.666667 Mn\n0.453767 0.332083 0.666835 Mn\n0.369899 0.369899 0.500000 Mn\n0.053723 0.485497 0.864170 Mn\n0.568226 0.514503 0.802497 Mn\n0.667917 0.121685 0.000169 Mn\n0.181067 0.899753 0.530163 Mn\n0.514503 0.568226 0.197503 Mn\n0.958127 0.663940 0.500021 Mn\n0.790626 0.000000 0.333333 Mn\n0.878315 0.546233 0.333502 Mn\n0.899753 0.181067 0.469837 Mn\n0.152073 0.388918 0.471337 Mn\n0.663940 0.958127 0.499979 Mn\n0.718686 0.818933 0.196829 Mn\n0.388918 0.152073 0.528663 Mn\n0.209374 0.209374 0.000000 Mn\n0.611082 0.763156 0.804670 Mn\n0.485497 0.053723 0.135830 Mn\n0.946277 0.431774 0.469164 Mn\n0.818933 0.718686 0.803171 Mn\n0.281314 0.100247 0.136504 Mn\n0.763156 0.611082 0.195330 Mn\n0.000000 0.630101 0.166667 Mn\n0.369483 0.833271 0.913546 Ag\n0.794509 0.555027 0.981237 Ag\n0.444973 0.239482 0.314571 Ag\n0.228448 0.654471 0.577386 Ag\n0.682934 0.601295 0.592514 Ag\n0.678978 0.297125 0.241098 Ag\n0.961528 0.856239 0.346449 Ag\n0.536211 0.166729 0.753120 Ag\n0.065110 0.065110 0.500000 Ag\n0.398705 0.081639 0.925847 Ag\n0.000000 0.468210 0.666667 Ag\n0.321022 0.618147 0.092235 Ag\n0.468210 0.000000 0.333333 Ag\n0.531790 0.531790 0.000000 Ag\n0.426024 0.771552 0.244053 Ag\n0.573976 0.345529 0.089280 Ag\n0.771552 0.426024 0.755947 Ag\n0.345529 0.573976 0.910720 Ag\n0.317066 0.918361 0.740819 Ag\n0.169823 0.000000 0.833333 Ag\n0.038472 0.894711 0.986884 Ag\n0.381853 0.702875 0.425569 Ag\n0.771107 0.771107 0.000000 Ag\n0.630517 0.463789 0.419787 Ag\n0.934890 0.000000 0.833333 Ag\n0.143761 0.105289 0.679783 Ag\n0.081639 0.398705 0.074153 Ag\n0.166729 0.536211 0.246880 Ag\n0.239482 0.444973 0.685429 Ag\n0.760518 0.205491 0.647904 Ag\n0.856239 0.961528 0.653551 Ag\n0.000000 0.169823 0.166667 Ag\n0.918361 0.317066 0.259181 Ag\n0.702875 0.381853 0.574431 Ag\n0.833271 0.369483 0.086454 Ag\n0.654471 0.228448 0.422614 Ag\n0.463789 0.630517 0.580213 Ag\n0.000000 0.228893 0.666667 Ag\n0.228893 0.000000 0.333333 Ag\n0.000000 0.934890 0.166667 Ag\n0.105289 0.143761 0.320217 Ag\n0.601295 0.682934 0.407486 Ag\n0.830177 0.830177 0.500000 Ag\n0.618147 0.321022 0.907765 Ag\n0.297125 0.678978 0.758902 Ag\n0.205491 0.760518 0.352096 Ag\n0.894711 0.038472 0.013116 Ag\n0.555027 0.794509 0.018763 Ag\n0.911661 0.851512 0.727341 O\n0.945561 0.764073 0.885392 O\n0.148488 0.060149 0.060674 O\n0.060149 0.148488 0.939326 O\n0.939851 0.088339 0.394007 O\n0.259171 0.348412 0.921785 O\n0.605379 0.425290 0.723269 O\n0.999914 0.333452 0.404359 O\n0.235927 0.181488 0.218726 O\n0.088339 0.939851 0.605993 O\n0.105959 0.612945 0.782223 O\n0.120250 0.839162 0.755293 O\n0.089240 0.740829 0.588452 O\n0.954946 0.502260 0.246914 O\n0.000086 0.333538 0.928975 O\n0.425290 0.605379 0.276731 O\n0.651588 0.910760 0.255118 O\n0.764073 0.945561 0.114608 O\n0.807604 0.760170 0.134651 O\n0.272056 0.753940 0.059070 O\n0.592366 0.016200 0.586646 O\n0.493014 0.387055 0.884444 O\n0.348412 0.259171 0.078215 O\n0.192396 0.952566 0.198682 O\n0.818512 0.054439 0.552059 O\n0.170252 0.787071 0.912808 O\n0.280429 0.849583 0.474042 O\n0.717869 0.157238 0.782159 O\n0.574710 0.180090 0.056602 O\n0.753940 0.272056 0.940930 O\n0.481884 0.727944 0.725737 O\n0.054439 0.818512 0.447941 O\n0.683820 0.922811 0.746562 O\n0.476911 0.091450 0.467868 O\n0.718912 0.879750 0.421959 O\n0.452685 0.497740 0.419753 O\n0.829748 0.616820 0.420526 O\n0.922811 0.683820 0.253438 O\n0.333538 0.000086 0.071025 O\n0.506986 0.894041 0.448889 O\n0.333452 0.999914 0.595641 O\n0.787071 0.170252 0.087192 O\n0.077189 0.761009 0.079896 O\n0.316180 0.238991 0.586771 O\n0.387055 0.493014 0.115556 O\n0.518116 0.246060 0.607597 O\n0.423833 0.407634 0.253312 O\n0.047434 0.239830 0.532015 O\n0.727944 0.481884 0.274263 O\n0.879750 0.718912 0.578041 O\n0.181488 0.235927 0.781274 O\n0.383180 0.212929 0.753859 O\n0.719571 0.569154 0.859291 O\n0.430846 0.150417 0.192625 O\n0.614538 0.523089 0.134535 O\n0.157238 0.717869 0.217841 O\n0.908550 0.385462 0.801202 O\n0.281088 0.160838 0.911374 O\n0.616820 0.829748 0.579474 O\n0.849583 0.280429 0.525958 O\n0.910760 0.651588 0.744882 O\n0.819910 0.394621 0.389935 O\n0.547315 0.045054 0.913581 O\n0.407634 0.423833 0.746688 O\n0.523089 0.614538 0.865465 O\n0.983800 0.576167 0.919979 O\n0.842762 0.560631 0.115492 O\n0.246060 0.518116 0.392403 O\n0.851512 0.911661 0.272659 O\n0.497740 0.452685 0.580247 O\n0.569154 0.719571 0.140709 O\n0.839162 0.120250 0.244707 O\n0.239830 0.047434 0.467985 O\n0.666462 0.666548 0.262308 O\n0.612945 0.105959 0.217777 O\n0.180090 0.574710 0.943398 O\n0.385462 0.908550 0.198798 O\n0.761009 0.077189 0.920104 O\n0.045054 0.547315 0.086419 O\n0.760170 0.807604 0.865349 O\n0.091450 0.476911 0.532132 O\n0.212929 0.383180 0.246141 O\n0.502260 0.954946 0.753086 O\n0.740829 0.089240 0.411548 O\n0.150417 0.430846 0.807375 O\n0.576167 0.983800 0.080021 O\n0.560631 0.842762 0.884508 O\n0.160838 0.281088 0.088626 O\n0.394621 0.819910 0.610065 O\n0.666548 0.666462 0.737692 O\n0.282131 0.439369 0.551174 O\n0.238991 0.316180 0.413229 O\n0.439369 0.282131 0.448826 O\n0.894041 0.506986 0.551111 O\n0.952566 0.192396 0.801318 O\n0.016200 0.592366 0.413354 O\n",
"nsites": 180,
"nelements": 3,
"elements": [
"Mn",
"Ag",
"O"
],
"chemical_system": "Ag-Mn-O",
"density": 6.435950092798424,
"density_atomic": 0.08026885282051278,
"volume": 2242.4638408934734,
"volume_molar": 7.502462721705968,
"formula_full": "Mn36 Ag48 O96",
"formula_reduced": "Mn3(AgO2)4",
"formula_anonymous": "A3B4C8",
"energy": -1161.98302599,
"energy_per_atom": -6.4554612554999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1035.98302599,
"band_gap": 0.2549000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 108.0065397,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.524000Z",
"spacegroup": 152
},
{
"id": "mp-1247716",
"created_at": "2022-09-04T14:40:06.695840Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O82\n1.0\n11.008974 -0.002135 -0.183946\n0.001337 15.499253 -0.013270\n-0.177778 -0.008251 11.005401\nSr Ca Mn Al O\n4 28 28 4 82\ndirect\n0.995034 0.119499 0.512479 Sr\n0.507556 0.361426 0.998067 Sr\n0.246308 0.375158 0.255517 Sr\n0.269386 0.129086 0.234523 Sr\n0.010524 0.117835 0.980015 Ca\n0.007875 0.612364 0.509260 Ca\n0.994561 0.611042 0.014766 Ca\n0.532696 0.129631 0.498528 Ca\n0.530489 0.122568 0.993055 Ca\n0.537826 0.632016 0.477499 Ca\n0.548231 0.630450 0.982358 Ca\n0.510373 0.358909 0.488041 Ca\n0.501257 0.890132 0.987095 Ca\n0.487628 0.885857 0.507379 Ca\n0.968367 0.381048 0.001316 Ca\n0.956361 0.391434 0.517921 Ca\n0.973838 0.881572 0.989815 Ca\n0.959128 0.868515 0.527758 Ca\n0.227630 0.389209 0.762976 Ca\n0.255749 0.890143 0.259754 Ca\n0.240815 0.890968 0.764957 Ca\n0.734771 0.371353 0.247854 Ca\n0.754465 0.358361 0.753866 Ca\n0.749678 0.882477 0.249661 Ca\n0.730337 0.886037 0.755142 Ca\n0.266113 0.118159 0.758890 Ca\n0.227813 0.617852 0.242402 Ca\n0.225268 0.617154 0.740740 Ca\n0.731409 0.129076 0.245529 Ca\n0.769224 0.119340 0.758662 Ca\n0.783580 0.621175 0.256100 Ca\n0.777018 0.621384 0.755977 Ca\n0.021299 0.984050 0.253401 Mn\n0.998996 0.996499 0.751335 Mn\n0.995096 0.495493 0.262825 Mn\n0.990679 0.497783 0.756276 Mn\n0.491334 0.003542 0.746859 Mn\n0.508535 0.495879 0.234459 Mn\n0.506485 0.487601 0.727050 Mn\n0.253274 0.000939 0.003200 Mn\n0.235414 0.499029 0.014179 Mn\n0.243175 0.499216 0.518131 Mn\n0.753852 -0.000058 0.003094 Mn\n0.733430 0.997498 0.506273 Mn\n0.747837 0.500142 0.998508 Mn\n0.739170 0.503276 0.497294 Mn\n0.245190 0.242811 0.479122 Mn\n0.266458 0.735627 0.954983 Mn\n0.263860 0.747472 0.454583 Mn\n0.764377 0.245358 0.004458 Mn\n0.752344 0.247703 0.499116 Mn\n0.760087 0.750820 0.006151 Mn\n0.750091 0.748841 0.505909 Mn\n0.006526 0.249470 0.760042 Mn\n0.994051 0.753636 0.267749 Mn\n0.990357 0.750955 0.763093 Mn\n0.501447 0.245482 0.248238 Mn\n0.511164 0.242981 0.754222 Mn\n0.520322 0.761583 0.254246 Mn\n0.513673 0.750693 0.750209 Mn\n0.513804 0.998370 0.230346 Al\n0.225332 0.996963 0.521283 Al\n0.274290 0.251076 0.974598 Al\n0.978360 0.267706 0.278558 Al\n0.632834 0.260678 0.125934 O\n0.616566 0.264503 0.614019 O\n0.586016 0.764905 0.096075 O\n0.579846 0.760389 0.584117 O\n0.396941 0.226796 0.387815 O\n0.405973 0.224336 0.889000 O\n0.403493 0.699222 0.342273 O\n0.398154 0.685566 0.853806 O\n0.875010 0.220635 0.379297 O\n0.897324 0.233222 0.897777 O\n0.907031 0.731308 0.427774 O\n0.914403 0.736719 0.924817 O\n0.122428 0.229147 0.323284 O\n0.174075 0.248382 0.817695 O\n0.165529 0.754619 0.290203 O\n0.162772 0.749603 0.805211 O\n0.633725 0.229004 0.369122 O\n0.656613 0.229518 0.866324 O\n0.660312 0.724483 0.346794 O\n0.659952 0.728277 0.858214 O\n0.367091 0.262749 0.132351 O\n0.900903 0.263699 0.135510 O\n0.880324 0.268273 0.623908 O\n0.857478 0.776109 0.155531 O\n0.842407 0.773909 0.657010 O\n0.350457 0.506819 0.154420 O\n0.344939 0.504175 0.669574 O\n0.361893 0.991087 0.147792 O\n0.348458 0.988445 0.636794 O\n0.854299 0.480303 0.154245 O\n0.838265 0.479955 0.649604 O\n0.868432 0.002090 0.182765 O\n0.856740 0.981627 0.638849 O\n0.156866 0.014186 0.363362 O\n0.146044 0.010091 0.855922 O\n0.153838 0.511955 0.366193 O\n0.145416 0.511396 0.863631 O\n0.622264 0.018376 0.365705 O\n0.632331 0.017683 0.852744 O\n0.637459 0.530411 0.347528 O\n0.625943 0.525101 0.841232 O\n0.390417 0.021050 0.896659 O\n0.893094 0.011311 0.892250 O\n0.889324 0.519746 0.401890 O\n0.890185 0.514316 0.896650 O\n0.094332 0.475079 0.123874 O\n0.093168 0.483435 0.619761 O\n0.112206 0.978088 0.103983 O\n0.094924 0.972789 0.608840 O\n0.599901 0.497291 0.087400 O\n0.577570 0.495230 0.571947 O\n0.619128 0.978418 0.113360 O\n0.596421 0.983866 0.616107 O\n0.997004 0.378352 0.311747 O\n0.001611 0.372321 0.785505 O\n0.988030 0.875853 0.319778 O\n0.005236 0.874156 0.783140 O\n0.504714 0.371307 0.278535 O\n0.483373 0.367006 0.767615 O\n0.479631 0.884797 0.288744 O\n0.485151 0.876718 0.775153 O\n0.503615 0.119575 0.214253 O\n0.479322 0.128697 0.701136 O\n0.997199 0.123758 0.734090 O\n0.001031 0.626808 0.226867 O\n0.994117 0.629012 0.721313 O\n0.205167 0.152435 0.024293 O\n0.222729 0.124065 0.544840 O\n0.216889 0.630055 0.028874 O\n0.229550 0.632531 0.531839 O\n0.752050 0.122262 0.036262 O\n0.751690 0.120240 0.536608 O\n0.756858 0.627960 0.040902 O\n0.741052 0.627273 0.545392 O\n0.281086 0.373923 0.497703 O\n0.262786 0.373164 0.977812 O\n0.273497 0.877853 0.475684 O\n0.289378 0.853126 0.979863 O\n0.743422 0.375405 0.462455 O\n0.753640 0.372305 0.969657 O\n0.753116 0.877158 0.461714 O\n0.759626 0.876348 0.969209 O\n",
"nsites": 146,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 3.919095769535155,
"density_atomic": 0.07776906516238481,
"volume": 1877.3531570058913,
"volume_molar": 7.743619840904011,
"formula_full": "Sr4 Ca28 Mn28 Al4 O82",
"formula_reduced": "Sr2Ca14Mn14Al2O41",
"formula_anonymous": "A2B2C14D14E41",
"energy": -1121.23216077,
"energy_per_atom": -7.679672334041096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1018.1941607700002,
"band_gap": 0.1180999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 108.0002517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.714000Z",
"spacegroup": 1
},
{
"id": "mp-1247613",
"created_at": "2022-09-04T14:41:17.571278Z",
"structure_string": "Ca32 Mn28 Cr4 O88\n1.0\n10.853459 -0.031173 -0.084184\n-0.041456 15.516678 0.029834\n-0.081217 0.020366 10.849396\nCa Mn Cr O\n32 28 4 88\ndirect\n0.001738 0.106827 0.505177 Ca\n0.997174 0.111021 0.007886 Ca\n0.019683 0.628462 0.497810 Ca\n0.016382 0.629122 0.997105 Ca\n0.536826 0.126604 0.481793 Ca\n0.543245 0.127349 0.984608 Ca\n0.522306 0.624907 0.500502 Ca\n0.523689 0.624529 0.998184 Ca\n0.496920 0.390731 0.001595 Ca\n0.491398 0.391979 0.500609 Ca\n0.496264 0.857656 0.000017 Ca\n0.495461 0.858168 0.500476 Ca\n0.965737 0.386225 0.002051 Ca\n0.966645 0.387367 0.504241 Ca\n0.969201 0.872955 0.007789 Ca\n0.970892 0.873549 0.508538 Ca\n0.231710 0.394727 0.259113 Ca\n0.236318 0.398519 0.758068 Ca\n0.225408 0.873172 0.254004 Ca\n0.225758 0.872710 0.750532 Ca\n0.735475 0.387684 0.250494 Ca\n0.732609 0.386086 0.753840 Ca\n0.739984 0.862332 0.251386 Ca\n0.740378 0.862631 0.750532 Ca\n0.225148 0.115643 0.241222 Ca\n0.222941 0.110418 0.728647 Ca\n0.268919 0.630346 0.260698 Ca\n0.267999 0.630599 0.757489 Ca\n0.780707 0.115657 0.253141 Ca\n0.780659 0.122239 0.752879 Ca\n0.772353 0.625464 0.255849 Ca\n0.771294 0.625071 0.756671 Ca\n0.992578 0.994243 0.755580 Mn\n0.000969 0.502809 0.252383 Mn\n0.001185 0.502797 0.751129 Mn\n0.506177 0.986171 0.234372 Mn\n0.508131 0.986843 0.735116 Mn\n0.497841 0.504475 0.252567 Mn\n0.497879 0.503933 0.753624 Mn\n0.242708 0.996820 0.507150 Mn\n0.249154 0.510845 0.008530 Mn\n0.250036 0.503820 0.504313 Mn\n0.743785 0.997779 0.996709 Mn\n0.743447 0.998399 0.497270 Mn\n0.750185 0.503446 0.003734 Mn\n0.749133 0.503252 0.503276 Mn\n0.266202 0.243020 0.449763 Mn\n0.251392 0.754306 0.005516 Mn\n0.252031 0.751973 0.504764 Mn\n0.756025 0.249678 0.003861 Mn\n0.748434 0.251611 0.505468 Mn\n0.751172 0.747071 0.001782 Mn\n0.750999 0.746799 0.501667 Mn\n0.991668 0.255702 0.758705 Mn\n0.002521 0.750010 0.252351 Mn\n0.002351 0.749750 0.751018 Mn\n0.520983 0.255047 0.252470 Mn\n0.511313 0.253506 0.751264 Mn\n0.500006 0.746271 0.253289 Mn\n0.499926 0.746465 0.753817 Mn\n0.993056 0.993781 0.254242 Cr\n0.236419 0.995514 0.011439 Cr\n0.265209 0.231740 0.940053 Cr\n0.990560 0.254463 0.269172 Cr\n0.108622 0.778562 0.107068 O\n0.108479 0.776030 0.606344 O\n0.585052 0.258960 0.092008 O\n0.565119 0.256931 0.583046 O\n0.611265 0.763862 0.112600 O\n0.610747 0.764342 0.612426 O\n0.401232 0.192864 0.341307 O\n0.392141 0.181489 0.850793 O\n0.398163 0.728948 0.399678 O\n0.397787 0.729044 0.900293 O\n0.926523 0.236995 0.419082 O\n0.912839 0.237443 0.922276 O\n0.893561 0.728555 0.393200 O\n0.893367 0.730780 0.893376 O\n0.160815 0.251734 0.287429 O\n0.172530 0.247846 0.800577 O\n0.148732 0.734228 0.356168 O\n0.148451 0.736462 0.855700 O\n0.659405 0.222070 0.343898 O\n0.657002 0.226082 0.854292 O\n0.644367 0.725424 0.358729 O\n0.644234 0.725817 0.858900 O\n0.358390 0.775947 0.148820 O\n0.357382 0.773107 0.649465 O\n0.862934 0.276395 0.156912 O\n0.848350 0.275135 0.656285 O\n0.861042 0.769434 0.142675 O\n0.860389 0.769036 0.641740 O\n0.357838 0.482596 0.143873 O\n0.357486 0.485875 0.644271 O\n0.347459 0.999762 0.164445 O\n0.349865 0.996891 0.661607 O\n0.859126 0.481556 0.145617 O\n0.857844 0.480498 0.645398 O\n0.840447 0.977745 0.146562 O\n0.844421 0.979728 0.648489 O\n0.144393 0.011514 0.362097 O\n0.140500 0.016268 0.861920 O\n0.147754 0.521120 0.356086 O\n0.148531 0.518319 0.857878 O\n0.628965 0.028254 0.344276 O\n0.630781 0.030160 0.844274 O\n0.643261 0.520343 0.358014 O\n0.642470 0.518948 0.859251 O\n0.394958 0.519868 0.396794 O\n0.392206 0.515012 0.898735 O\n0.884633 0.015048 0.396570 O\n0.885327 0.016604 0.894686 O\n0.895319 0.520731 0.397080 O\n0.895266 0.517962 0.896496 O\n0.108446 0.475330 0.108001 O\n0.108908 0.477086 0.608365 O\n0.095813 0.980190 0.107639 O\n0.096968 0.982732 0.617157 O\n0.609980 0.485305 0.113276 O\n0.609407 0.483658 0.613570 O\n0.584556 0.992477 0.078126 O\n0.586400 0.991757 0.579439 O\n0.009692 0.381278 0.295192 O\n0.015125 0.377829 0.788200 O\n0.004260 0.870224 0.295512 O\n0.002195 0.873530 0.793055 O\n0.496927 0.376606 0.281040 O\n0.489346 0.376697 0.782459 O\n0.516134 0.869871 0.288899 O\n0.515899 0.870524 0.789149 O\n0.484855 0.626195 0.210879 O\n0.486241 0.626455 0.714377 O\n0.996479 0.127692 0.222733 O\n0.997668 0.130380 0.718458 O\n0.995014 0.625625 0.211387 O\n0.995442 0.625578 0.714309 O\n0.222933 0.137444 0.030894 O\n0.232693 0.129249 0.520647 O\n0.235310 0.634711 0.044070 O\n0.237468 0.629383 0.541544 O\n0.751233 0.124688 0.040315 O\n0.746861 0.126073 0.538302 O\n0.746726 0.624576 0.039248 O\n0.744449 0.624156 0.541408 O\n0.272830 0.364766 0.478395 O\n0.289491 0.332209 0.006044 O\n0.281820 0.881588 0.464487 O\n0.282008 0.883583 0.962411 O\n0.747711 0.376210 0.465825 O\n0.748163 0.375651 0.969965 O\n0.747138 0.873032 0.465676 O\n0.745400 0.873963 0.964448 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.032422842043693,
"density_atomic": 0.08319575971248969,
"volume": 1827.0161907924874,
"volume_molar": 7.238518862994326,
"formula_full": "Ca32 Mn28 Cr4 O88",
"formula_reduced": "Ca8Mn7CrO22",
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"energy": -1179.29118481,
"energy_per_atom": -7.758494636907895,
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"total_magnetization": 108.0000015,
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"updated_at": "2021-11-28T01:35:16.971000Z",
"spacegroup": 1
},
{
"id": "mp-1099694",
"created_at": "2022-09-04T14:45:06.342521Z",
"structure_string": "Sr16 Ca16 Co32 O80\n1.0\n-0.000576 -0.003189 10.763524\n11.159664 0.002646 -0.000617\n-5.575993 15.512117 -5.385378\nSr Ca Co O\n16 16 32 80\ndirect\n0.307855 0.559571 0.610507 Sr\n0.806511 0.061402 0.609909 Sr\n0.808382 0.561506 0.611223 Sr\n0.195455 0.436692 0.386332 Sr\n0.197246 0.438847 0.890997 Sr\n0.694156 0.438813 0.385253 Sr\n0.695957 0.933083 0.385362 Sr\n0.699610 0.936792 0.890514 Sr\n0.061362 0.297498 0.610854 Sr\n0.057578 0.799831 0.610358 Sr\n0.557678 0.301126 0.611798 Sr\n0.555136 0.797587 0.609723 Sr\n0.443741 0.199378 0.385825 Sr\n0.444511 0.199376 0.888396 Sr\n0.948190 0.198887 0.385951 Sr\n0.948746 0.202197 0.890400 Sr\n0.305040 0.069644 0.109205 Ca\n0.303029 0.062066 0.604399 Ca\n0.302599 0.565324 0.111338 Ca\n0.807476 0.066681 0.109140 Ca\n0.804308 0.567345 0.111830 Ca\n0.196793 0.932417 0.390737 Ca\n0.200256 0.937113 0.894445 Ca\n0.693063 0.437495 0.893514 Ca\n0.056947 0.293350 0.110139 Ca\n0.053358 0.795886 0.110244 Ca\n0.549844 0.291539 0.108568 Ca\n0.553167 0.790273 0.107610 Ca\n0.444939 0.705958 0.391017 Ca\n0.446996 0.704777 0.892567 Ca\n0.946611 0.706978 0.390919 Ca\n0.946072 0.710898 0.894036 Ca\n0.010574 0.003054 0.005648 Co\n0.004858 -0.001461 0.498611 Co\n0.006018 0.503871 0.003583 Co\n0.001997 0.500476 0.496561 Co\n0.506620 0.001690 0.005730 Co\n0.502233 -0.001303 0.498910 Co\n0.507785 0.502804 0.006378 Co\n0.501926 0.499152 0.496553 Co\n0.257247 0.253171 0.005558 Co\n0.253082 0.246603 0.497123 Co\n0.256889 0.752566 0.004071 Co\n0.252289 0.748731 0.497529 Co\n0.757123 0.254301 0.005701 Co\n0.752440 0.249036 0.496313 Co\n0.757403 0.750319 0.004181 Co\n0.752464 0.748237 0.497266 Co\n0.109230 0.088086 0.247892 Co\n0.115746 0.092123 0.751837 Co\n0.106544 0.597250 0.247760 Co\n0.112166 0.600660 0.753020 Co\n0.605628 0.087313 0.244491 Co\n0.607025 0.097035 0.749182 Co\n0.606181 0.591761 0.246333 Co\n0.611746 0.594277 0.753152 Co\n0.357079 0.409666 0.248069 Co\n0.363865 0.407030 0.751334 Co\n0.353986 0.899764 0.246471 Co\n0.359375 0.903469 0.750924 Co\n0.858310 0.409132 0.247837 Co\n0.861229 0.413703 0.756502 Co\n0.859625 0.901099 0.245329 Co\n0.864511 0.904227 0.751607 Co\n0.126099 0.115348 0.489013 O\n0.129516 0.125384 0.993674 O\n0.121327 0.624751 0.487841 O\n0.117331 0.624239 0.993195 O\n0.629236 0.128361 0.492345 O\n0.624260 0.117062 0.996146 O\n0.620337 0.623031 0.488145 O\n0.621714 0.618229 0.985339 O\n0.140042 0.382943 0.021586 O\n0.129530 0.377922 0.505283 O\n0.134279 0.887648 0.012891 O\n0.131550 0.878861 0.504678 O\n0.632011 0.386078 0.014767 O\n0.630639 0.379396 0.505364 O\n0.641149 0.870950 0.013855 O\n0.625995 0.875928 0.502806 O\n0.371865 0.111992 0.489370 O\n0.369554 0.117589 0.990732 O\n0.372835 0.620044 0.487422 O\n0.381668 0.615542 0.993444 O\n0.877419 0.118886 0.492040 O\n0.883032 0.118677 0.997510 O\n0.874205 0.619421 0.488377 O\n0.868312 0.626579 0.989621 O\n0.385484 0.381766 0.018043 O\n0.381167 0.376600 0.505141 O\n0.392739 0.884437 0.012900 O\n0.377128 0.879659 0.506724 O\n0.885712 0.393691 0.013938 O\n0.875173 0.371966 0.503383 O\n0.890096 0.884817 0.018801 O\n0.881092 0.877585 0.503968 O\n0.097427 0.105837 0.144496 O\n0.092816 0.090251 0.642867 O\n0.084738 0.607449 0.141174 O\n0.075102 0.589231 0.641146 O\n0.587453 0.101536 0.140027 O\n0.579631 0.092689 0.639624 O\n0.588123 0.605060 0.140711 O\n0.577177 0.586240 0.641384 O\n0.433975 0.408516 0.357282 O\n0.446099 0.400219 0.858110 O\n0.433809 0.898615 0.354494 O\n0.445103 0.897534 0.859129 O\n0.935600 0.411638 0.357583 O\n0.944456 0.408188 0.864355 O\n0.940370 0.899200 0.353299 O\n0.947619 0.900574 0.860452 O\n0.346586 0.288833 0.147123 O\n0.330326 0.295500 0.641492 O\n0.334657 0.786056 0.139205 O\n0.327106 0.795200 0.641782 O\n0.845065 0.291381 0.144714 O\n0.833365 0.306126 0.646527 O\n0.840133 0.782011 0.140486 O\n0.830004 0.797939 0.641782 O\n0.185899 0.196763 0.356961 O\n0.189778 0.208141 0.858259 O\n0.191407 0.705064 0.356408 O\n0.200503 0.711915 0.861615 O\n0.685585 0.195833 0.354585 O\n0.685357 0.209437 0.858091 O\n0.693447 0.695888 0.354639 O\n0.702908 0.708381 0.857564 O\n0.425386 0.055384 0.240511 O\n0.425972 0.058484 0.742844 O\n0.426705 0.569661 0.248487 O\n0.435969 0.570093 0.758166 O\n0.926779 0.058250 0.240169 O\n0.938184 0.059964 0.750282 O\n0.927372 0.570456 0.249006 O\n0.937132 0.573859 0.760376 O\n0.175433 0.435301 0.241096 O\n0.188375 0.444414 0.752031 O\n0.174791 0.927828 0.247977 O\n0.185893 0.935619 0.759434 O\n0.674302 0.430199 0.239016 O\n0.683570 0.438003 0.759399 O\n0.677643 0.928208 0.239396 O\n0.688574 0.943478 0.751531 O\n",
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"elements": [
"Sr",
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O-Sr",
"density": 4.642297394238979,
"density_atomic": 0.07728469131672702,
"volume": 1863.2409283988889,
"volume_molar": 7.792152180979993,
"formula_full": "Sr16 Ca16 Co32 O80",
"formula_reduced": "SrCaCo2O5",
"formula_anonymous": "ABC2D5",
"energy": -990.87467471,
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"updated_at": "2021-11-28T01:36:47.371000Z",
"spacegroup": 1
},
{
"id": "mp-1247572",
"created_at": "2022-09-04T14:40:25.102920Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O84\n1.0\n11.091888 -0.040869 -0.119773\n-0.054733 15.523308 -0.028718\n-0.117111 -0.018351 11.067299\nSr Ca Ti Mn O\n4 28 4 28 84\ndirect\n0.995110 0.113194 0.512920 Sr\n0.509914 0.385115 0.987266 Sr\n0.243362 0.386091 0.243697 Sr\n0.231499 0.121478 0.246410 Sr\n0.984688 0.116361 0.012027 Ca\n0.005261 0.623364 0.511924 Ca\n0.014665 0.620782 0.994188 Ca\n0.542780 0.126937 0.472752 Ca\n0.551208 0.126230 0.983858 Ca\n0.530351 0.630381 0.513004 Ca\n0.534533 0.621460 0.972303 Ca\n0.499827 0.380214 0.512367 Ca\n0.520270 0.859099 0.979762 Ca\n0.487373 0.864377 0.508139 Ca\n0.966392 0.389903 0.003515 Ca\n0.957527 0.390986 0.503608 Ca\n0.955165 0.875328 0.996499 Ca\n0.965610 0.869841 0.515366 Ca\n0.235255 0.406761 0.765059 Ca\n0.232525 0.880227 0.278837 Ca\n0.219969 0.871077 0.731389 Ca\n0.756076 0.385091 0.249929 Ca\n0.738428 0.385067 0.754713 Ca\n0.754743 0.863056 0.253982 Ca\n0.733231 0.865867 0.747422 Ca\n0.221892 0.108885 0.733228 Ca\n0.238599 0.623997 0.264626 Ca\n0.267787 0.629444 0.737021 Ca\n0.772374 0.117070 0.248000 Ca\n0.780694 0.124547 0.751106 Ca\n0.780989 0.620748 0.255656 Ca\n0.771734 0.622824 0.755682 Ca\n0.986863 0.990222 0.260954 Ti\n0.236790 0.984800 0.018581 Ti\n0.265990 0.231404 0.941414 Ti\n0.984122 0.254439 0.273602 Ti\n0.990440 0.993339 0.754881 Mn\n0.002969 0.501912 0.251551 Mn\n0.996946 0.500993 0.754299 Mn\n0.507309 0.984545 0.223037 Mn\n0.505110 0.993840 0.728149 Mn\n0.510119 0.495615 0.244056 Mn\n0.495738 0.501995 0.747142 Mn\n0.240359 0.999416 0.512305 Mn\n0.253569 0.520505 0.009612 Mn\n0.237553 0.496651 0.510429 Mn\n0.746222 0.998699 0.991448 Mn\n0.739989 0.996310 0.497410 Mn\n0.753262 0.504500 0.001124 Mn\n0.742995 0.503443 0.503093 Mn\n0.268871 0.246939 0.464884 Mn\n0.261077 0.751012 0.976838 Mn\n0.246203 0.749224 0.500445 Mn\n0.759249 0.250351 0.004053 Mn\n0.746369 0.251080 0.506402 Mn\n0.755390 0.745679 0.000590 Mn\n0.751441 0.746849 0.505063 Mn\n0.995736 0.258136 0.764973 Mn\n0.997690 0.748002 0.263753 Mn\n0.997484 0.749839 0.750341 Mn\n0.522325 0.256199 0.254055 Mn\n0.514529 0.247879 0.751590 Mn\n0.516694 0.752387 0.263371 Mn\n0.503067 0.746841 0.748288 Mn\n0.097972 0.770644 0.608638 O\n0.592737 0.254693 0.098419 O\n0.579082 0.251508 0.587495 O\n0.597335 0.760847 0.112240 O\n0.604507 0.763411 0.599850 O\n0.403879 0.201362 0.350816 O\n0.396944 0.181741 0.862531 O\n0.405293 0.702460 0.365892 O\n0.410250 0.730753 0.899393 O\n0.906519 0.241700 0.412744 O\n0.911903 0.240241 0.923665 O\n0.892611 0.730313 0.407980 O\n0.899712 0.733139 0.902814 O\n0.147665 0.251400 0.318498 O\n0.175888 0.253089 0.802752 O\n0.157718 0.747241 0.338205 O\n0.144976 0.738104 0.849429 O\n0.655323 0.219601 0.344234 O\n0.661194 0.229483 0.858352 O\n0.657755 0.725393 0.351345 O\n0.650712 0.728886 0.857755 O\n0.353115 0.762542 0.641133 O\n0.856639 0.268465 0.154055 O\n0.860310 0.274348 0.656243 O\n0.869030 0.770651 0.142611 O\n0.851203 0.771714 0.646975 O\n0.362675 0.517414 0.161067 O\n0.349545 0.496675 0.643836 O\n0.361592 0.019278 0.135843 O\n0.346262 0.997261 0.657221 O\n0.862501 0.486880 0.144891 O\n0.853324 0.480513 0.644118 O\n0.860291 0.976977 0.149449 O\n0.842865 0.980969 0.641653 O\n0.147153 0.005675 0.362252 O\n0.177543 0.004903 0.867993 O\n0.149287 0.507970 0.357076 O\n0.149071 0.526479 0.863223 O\n0.629358 0.020696 0.335054 O\n0.628243 0.033341 0.834553 O\n0.624379 0.529599 0.363193 O\n0.640437 0.513652 0.856969 O\n0.389898 0.514408 0.900352 O\n0.884641 0.009302 0.389487 O\n0.893091 0.011511 0.897170 O\n0.891655 0.518498 0.389881 O\n0.892132 0.517570 0.896280 O\n0.110770 0.480897 0.106077 O\n0.096818 0.475034 0.617484 O\n0.106304 0.970827 0.112371 O\n0.095804 0.980106 0.620542 O\n0.617844 0.493475 0.110059 O\n0.601338 0.487099 0.609759 O\n0.594827 0.990436 0.077113 O\n0.584420 0.993281 0.574288 O\n0.993641 0.378707 0.280954 O\n0.015795 0.379575 0.799547 O\n0.003952 0.871350 0.291721 O\n0.005816 0.873080 0.793806 O\n0.481633 0.378269 0.289451 O\n0.484044 0.374532 0.762735 O\n0.459196 0.874529 0.287899 O\n0.514264 0.872512 0.774560 O\n0.490063 0.625138 0.720451 O\n0.993565 0.125340 0.227897 O\n0.002236 0.128022 0.736110 O\n0.005804 0.627102 0.216241 O\n0.985387 0.625890 0.717817 O\n0.197035 0.146703 0.029527 O\n0.231830 0.128271 0.528275 O\n0.222461 0.651973 0.060333 O\n0.225310 0.623703 0.523321 O\n0.758334 0.123388 0.037019 O\n0.750480 0.124569 0.534128 O\n0.746439 0.627234 0.039898 O\n0.744441 0.625404 0.544603 O\n0.285658 0.373733 0.482123 O\n0.295427 0.330764 0.020985 O\n0.277925 0.879658 0.477989 O\n0.295060 0.874535 0.000237 O\n0.740896 0.377270 0.463609 O\n0.752196 0.375583 0.972081 O\n0.746373 0.871682 0.462231 O\n0.743811 0.872778 0.962773 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.9622049104073356,
"density_atomic": 0.07767602323692777,
"volume": 1905.3498600020976,
"volume_molar": 7.752895306742517,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O84",
"formula_reduced": "SrCa7TiMn7O21",
"formula_anonymous": "ABC7D7E21",
"energy": -1159.28962504,
"energy_per_atom": -7.833038007027026,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.87762504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 108.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.897000Z",
"spacegroup": 1
},
{
"id": "mp-1247606",
"created_at": "2022-09-04T14:48:27.406030Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O88\n1.0\n10.871132 -0.033179 -0.070619\n-0.045033 15.621740 -0.001717\n-0.069094 -0.001863 10.846883\nSr Ca Mn Cr O\n4 28 28 4 88\ndirect\n0.002860 0.113477 0.500576 Sr\n0.499572 0.386415 0.999830 Sr\n0.240883 0.387170 0.258604 Sr\n0.232455 0.118697 0.243303 Sr\n0.993958 0.109884 0.007008 Ca\n0.018105 0.628551 0.496861 Ca\n0.016432 0.628796 0.996269 Ca\n0.536653 0.127146 0.483136 Ca\n0.546511 0.126888 0.982278 Ca\n0.521810 0.624973 0.499221 Ca\n0.522888 0.624448 0.997897 Ca\n0.493884 0.392167 0.501372 Ca\n0.494835 0.857189 0.000765 Ca\n0.495174 0.857354 0.501228 Ca\n0.965805 0.387615 0.000746 Ca\n0.964317 0.388387 0.501079 Ca\n0.968844 0.871671 0.007103 Ca\n0.970283 0.873297 0.508919 Ca\n0.233998 0.398300 0.743190 Ca\n0.224266 0.871326 0.254601 Ca\n0.223836 0.870787 0.749737 Ca\n0.740651 0.392877 0.251654 Ca\n0.733554 0.386544 0.750540 Ca\n0.742569 0.861435 0.253439 Ca\n0.741612 0.862443 0.749665 Ca\n0.224689 0.106944 0.733821 Ca\n0.268786 0.630236 0.258500 Ca\n0.269156 0.630109 0.756319 Ca\n0.776532 0.113486 0.248892 Ca\n0.781420 0.121612 0.754443 Ca\n0.772106 0.626105 0.254212 Ca\n0.770786 0.624812 0.756926 Ca\n0.992909 0.992344 0.755736 Mn\n0.002126 0.503918 0.249886 Mn\n0.000432 0.503091 0.749123 Mn\n0.507912 0.983220 0.232508 Mn\n0.508944 0.984298 0.735369 Mn\n0.500074 0.506857 0.251366 Mn\n0.496948 0.505434 0.750720 Mn\n0.245364 0.993456 0.509559 Mn\n0.248982 0.512160 0.004499 Mn\n0.248786 0.507733 0.503380 Mn\n0.745180 0.996330 0.995397 Mn\n0.742275 0.998168 0.497484 Mn\n0.751146 0.504753 0.001801 Mn\n0.748380 0.504779 0.503044 Mn\n0.264299 0.241968 0.470839 Mn\n0.250812 0.753412 0.004759 Mn\n0.251258 0.752042 0.504605 Mn\n0.757484 0.249728 0.004562 Mn\n0.747927 0.251811 0.505790 Mn\n0.750641 0.747268 0.001204 Mn\n0.750477 0.746723 0.502064 Mn\n0.992428 0.255759 0.760073 Mn\n0.002281 0.749607 0.251767 Mn\n0.001764 0.748685 0.750777 Mn\n0.528046 0.257691 0.258399 Mn\n0.514794 0.254161 0.749170 Mn\n0.500271 0.746658 0.253485 Mn\n0.500361 0.746465 0.754141 Mn\n0.992390 0.992318 0.253766 Cr\n0.235141 0.990887 0.009613 Cr\n0.261280 0.234004 0.935746 Cr\n0.979878 0.255003 0.269627 Cr\n0.108140 0.778354 0.106315 O\n0.107603 0.775835 0.605037 O\n0.589238 0.251463 0.097462 O\n0.582363 0.258149 0.584416 O\n0.611070 0.764816 0.112164 O\n0.610306 0.764710 0.612476 O\n0.404711 0.209130 0.354454 O\n0.395684 0.187454 0.853259 O\n0.398277 0.728821 0.399415 O\n0.398241 0.728749 0.900330 O\n0.905824 0.244172 0.423004 O\n0.916680 0.239669 0.925589 O\n0.893440 0.728815 0.392875 O\n0.893617 0.730253 0.893589 O\n0.146223 0.245239 0.337400 O\n0.177131 0.250044 0.790681 O\n0.148816 0.734754 0.354298 O\n0.148076 0.735346 0.854731 O\n0.660916 0.218132 0.350226 O\n0.658463 0.226444 0.855598 O\n0.644734 0.725940 0.358271 O\n0.644558 0.725541 0.858450 O\n0.358309 0.775637 0.148775 O\n0.357504 0.772709 0.649712 O\n0.849878 0.278273 0.154759 O\n0.845985 0.273734 0.655806 O\n0.860284 0.768752 0.142324 O\n0.860012 0.768498 0.641537 O\n0.361456 0.487979 0.139246 O\n0.355373 0.492814 0.643633 O\n0.350931 0.995051 0.158473 O\n0.349455 0.991391 0.666212 O\n0.860665 0.484187 0.142399 O\n0.856504 0.481085 0.644133 O\n0.840903 0.976431 0.144907 O\n0.844628 0.980161 0.647202 O\n0.144396 0.008322 0.365069 O\n0.141452 0.011098 0.861156 O\n0.146673 0.521795 0.355358 O\n0.148616 0.517505 0.853992 O\n0.624551 0.029016 0.344206 O\n0.631607 0.029003 0.842853 O\n0.643342 0.522963 0.358626 O\n0.641571 0.517736 0.858123 O\n0.394431 0.516878 0.395052 O\n0.391443 0.517795 0.894468 O\n0.878884 0.013076 0.391775 O\n0.885926 0.013947 0.893974 O\n0.894227 0.519609 0.395070 O\n0.895245 0.518528 0.894872 O\n0.108078 0.479028 0.104295 O\n0.105863 0.479152 0.604985 O\n0.095696 0.980729 0.107380 O\n0.098665 0.981685 0.618855 O\n0.615094 0.489627 0.115356 O\n0.608033 0.486269 0.611662 O\n0.587218 0.992816 0.077357 O\n0.584097 0.992519 0.578928 O\n0.007291 0.381557 0.287290 O\n0.013259 0.377609 0.785008 O\n0.002664 0.869683 0.294625 O\n0.000441 0.871813 0.791340 O\n0.502788 0.379319 0.277563 O\n0.485978 0.377599 0.768500 O\n0.517472 0.869186 0.290169 O\n0.517900 0.869295 0.790511 O\n0.485496 0.627625 0.211675 O\n0.488300 0.627424 0.713516 O\n0.992054 0.128651 0.223712 O\n0.000475 0.131196 0.729118 O\n0.994413 0.626419 0.211070 O\n0.994030 0.624978 0.713664 O\n0.217509 0.138420 0.019778 O\n0.255046 0.124476 0.526086 O\n0.234744 0.635552 0.042290 O\n0.236481 0.632426 0.539455 O\n0.755947 0.123255 0.035321 O\n0.746872 0.125279 0.540087 O\n0.745994 0.625802 0.037022 O\n0.744433 0.625172 0.541297 O\n0.277404 0.358637 0.501080 O\n0.275271 0.329032 0.016429 O\n0.282284 0.879747 0.464426 O\n0.280784 0.880622 0.961031 O\n0.743595 0.377250 0.467397 O\n0.747640 0.376481 0.968018 O\n0.746155 0.872878 0.467887 O\n0.746410 0.872839 0.963422 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.171077023656322,
"density_atomic": 0.08251943782945295,
"volume": 1841.990251001782,
"volume_molar": 7.297845111895041,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O88",
"formula_reduced": "SrCa7Mn7CrO22",
"formula_anonymous": "ABC7D7E22",
"energy": -1176.63055139,
"energy_per_atom": -7.740990469671052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1061.47455139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 107.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.602000Z",
"spacegroup": 1
},
{
"id": "mp-1247702",
"created_at": "2022-09-04T14:42:24.670405Z",
"structure_string": "Ca32 Ti4 Mn28 O84\n1.0\n11.017753 -0.046146 -0.137966\n-0.062255 15.422239 -0.001338\n-0.134624 0.001084 10.994601\nCa Ti Mn O\n32 4 28 84\ndirect\n0.991130 0.109442 0.518178 Ca\n0.987970 0.116832 0.011895 Ca\n0.006111 0.623851 0.513745 Ca\n0.018282 0.622193 0.991996 Ca\n0.543681 0.125543 0.474981 Ca\n0.549975 0.126679 0.986542 Ca\n0.529906 0.630361 0.512462 Ca\n0.533757 0.621343 0.974009 Ca\n0.510356 0.386351 0.985988 Ca\n0.496280 0.380123 0.510984 Ca\n0.519559 0.860111 0.980913 Ca\n0.489673 0.865107 0.506321 Ca\n0.964972 0.387586 0.005399 Ca\n0.959274 0.388908 0.504216 Ca\n0.955141 0.876207 0.996470 Ca\n0.966017 0.870109 0.514873 Ca\n0.238880 0.392164 0.246720 Ca\n0.237488 0.404908 0.773355 Ca\n0.236543 0.882850 0.276410 Ca\n0.223478 0.873257 0.729377 Ca\n0.748637 0.379251 0.246670 Ca\n0.733896 0.384607 0.754594 Ca\n0.746638 0.864493 0.249476 Ca\n0.732341 0.866348 0.745588 Ca\n0.228157 0.121534 0.242744 Ca\n0.221019 0.113673 0.729662 Ca\n0.238527 0.624676 0.265518 Ca\n0.264844 0.630145 0.738984 Ca\n0.776456 0.118093 0.252021 Ca\n0.780592 0.124049 0.751417 Ca\n0.779814 0.622294 0.258054 Ca\n0.773931 0.623776 0.756327 Ca\n0.989947 0.992524 0.260961 Ti\n0.235013 0.989020 0.018795 Ti\n0.269311 0.231745 0.945916 Ti\n0.992595 0.254351 0.271550 Ti\n0.991705 0.994579 0.754634 Mn\n0.002081 0.501546 0.252829 Mn\n0.997474 0.499879 0.755970 Mn\n0.504277 0.990184 0.228801 Mn\n0.505379 0.995375 0.732676 Mn\n0.507322 0.490341 0.243625 Mn\n0.496247 0.500536 0.749424 Mn\n0.237818 0.004147 0.508503 Mn\n0.253961 0.516068 0.013067 Mn\n0.237105 0.494556 0.510244 Mn\n0.744569 0.999662 0.993121 Mn\n0.741595 0.996781 0.496671 Mn\n0.752129 0.503500 0.002453 Mn\n0.743997 0.502606 0.502267 Mn\n0.266469 0.245767 0.449214 Mn\n0.263550 0.753541 0.980353 Mn\n0.248195 0.749763 0.499015 Mn\n0.757709 0.250222 0.004041 Mn\n0.749785 0.250748 0.504178 Mn\n0.754044 0.745168 0.000570 Mn\n0.752377 0.746235 0.503877 Mn\n0.993173 0.258484 0.762839 Mn\n0.997496 0.749007 0.263357 Mn\n0.999033 0.750713 0.751713 Mn\n0.516839 0.252684 0.250211 Mn\n0.511662 0.247475 0.752554 Mn\n0.510918 0.751799 0.260831 Mn\n0.502843 0.746671 0.748348 Mn\n0.100477 0.770468 0.608630 O\n0.590248 0.260786 0.094454 O\n0.569917 0.250640 0.586224 O\n0.598305 0.758620 0.111412 O\n0.605459 0.762798 0.600285 O\n0.400936 0.187870 0.344024 O\n0.394316 0.179366 0.861796 O\n0.400199 0.703647 0.370603 O\n0.409769 0.730612 0.899642 O\n0.928103 0.236352 0.418802 O\n0.909659 0.239212 0.922374 O\n0.894241 0.729671 0.407902 O\n0.899825 0.733036 0.902615 O\n0.162402 0.255243 0.285407 O\n0.171783 0.252586 0.810404 O\n0.157836 0.748416 0.337918 O\n0.145348 0.737502 0.851688 O\n0.658717 0.223422 0.344180 O\n0.660551 0.227190 0.857108 O\n0.656526 0.725670 0.354031 O\n0.650418 0.727739 0.856252 O\n0.353245 0.763248 0.641484 O\n0.859732 0.268892 0.155522 O\n0.854137 0.277059 0.655848 O\n0.867273 0.771170 0.142694 O\n0.852928 0.771288 0.648594 O\n0.356218 0.512778 0.166980 O\n0.352854 0.487977 0.644049 O\n0.352195 0.022817 0.143448 O\n0.345434 0.006277 0.653032 O\n0.858288 0.483583 0.146464 O\n0.856030 0.479915 0.646917 O\n0.854815 0.979662 0.146007 O\n0.842654 0.979584 0.642207 O\n0.150929 0.008975 0.353053 O\n0.171111 0.011604 0.866911 O\n0.150103 0.507517 0.355398 O\n0.150569 0.525544 0.864495 O\n0.636566 0.022053 0.341600 O\n0.636434 0.030421 0.846755 O\n0.621344 0.528015 0.362907 O\n0.643290 0.516736 0.857420 O\n0.392771 0.510597 0.905457 O\n0.891013 0.012652 0.391900 O\n0.892654 0.013060 0.896655 O\n0.893726 0.519915 0.390373 O\n0.893539 0.517424 0.899325 O\n0.112124 0.476363 0.107672 O\n0.099158 0.473301 0.619803 O\n0.102368 0.969741 0.108386 O\n0.093061 0.982494 0.616789 O\n0.610976 0.488176 0.106445 O\n0.601846 0.484965 0.613375 O\n0.595353 0.989680 0.080065 O\n0.590039 0.991578 0.577419 O\n0.995743 0.378781 0.287072 O\n0.015471 0.379548 0.801442 O\n0.003278 0.872760 0.290610 O\n0.009700 0.873140 0.794135 O\n0.475182 0.374540 0.291932 O\n0.490374 0.374603 0.775603 O\n0.460532 0.871923 0.282479 O\n0.511511 0.870845 0.772601 O\n0.485507 0.623493 0.719750 O\n0.998557 0.124909 0.225022 O\n0.998645 0.131459 0.726844 O\n0.006508 0.626910 0.214290 O\n0.989458 0.624603 0.719993 O\n0.201912 0.146714 0.037556 O\n0.212298 0.132904 0.523043 O\n0.228028 0.650896 0.060489 O\n0.227112 0.621306 0.525104 O\n0.756335 0.125452 0.040551 O\n0.754677 0.123552 0.534063 O\n0.745251 0.624432 0.042091 O\n0.745559 0.624780 0.544184 O\n0.281104 0.373180 0.470484 O\n0.305337 0.334718 0.016492 O\n0.278460 0.883657 0.478366 O\n0.295702 0.878217 0.995684 O\n0.743702 0.377123 0.461686 O\n0.749033 0.376344 0.970898 O\n0.747927 0.872753 0.459511 O\n0.743048 0.872605 0.963951 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.8726549264837264,
"density_atomic": 0.07923475431762426,
"volume": 1867.867216533796,
"volume_molar": 7.600377904699944,
"formula_full": "Ca32 Ti4 Mn28 O84",
"formula_reduced": "Ca8TiMn7O21",
"formula_anonymous": "AB7C8D21",
"energy": -1161.82834999,
"energy_per_atom": -7.8501915539864875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1057.41634999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 107.9999989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.867000Z",
"spacegroup": 1
},
{
"id": "mp-1247609",
"created_at": "2022-09-04T14:48:03.573163Z",
"structure_string": "Ca32 Mn28 Al4 O82\n1.0\n10.927740 -0.001025 -0.198429\n0.002126 15.414254 -0.015243\n-0.192233 -0.009081 10.949759\nCa Mn Al O\n32 28 4 82\ndirect\n0.991129 0.118901 0.528561 Ca\n0.013185 0.116239 0.984386 Ca\n0.008566 0.611481 0.509169 Ca\n0.996795 0.609894 0.015393 Ca\n0.534540 0.130666 0.501054 Ca\n0.531289 0.122192 0.992740 Ca\n0.536209 0.630921 0.474013 Ca\n0.547226 0.631259 0.977928 Ca\n0.505226 0.356400 0.997308 Ca\n0.508759 0.358348 0.484638 Ca\n0.503968 0.890324 0.983617 Ca\n0.487133 0.886931 0.505103 Ca\n0.964496 0.380040 0.002851 Ca\n0.957467 0.389729 0.520900 Ca\n0.976703 0.880805 0.987834 Ca\n0.958446 0.868697 0.528954 Ca\n0.239115 0.376959 0.257881 Ca\n0.227520 0.389208 0.769032 Ca\n0.256571 0.892224 0.259463 Ca\n0.243319 0.891693 0.763650 Ca\n0.735562 0.366143 0.245369 Ca\n0.747190 0.360514 0.754559 Ca\n0.752076 0.883876 0.249791 Ca\n0.728192 0.884145 0.756527 Ca\n0.275814 0.133264 0.228101 Ca\n0.263271 0.120239 0.757564 Ca\n0.227872 0.618161 0.246492 Ca\n0.227237 0.615378 0.739003 Ca\n0.736694 0.127276 0.246172 Ca\n0.767728 0.117280 0.758964 Ca\n0.785605 0.622097 0.255688 Ca\n0.777598 0.622988 0.753720 Ca\n0.024659 0.988314 0.255556 Mn\n0.997843 0.997133 0.751321 Mn\n0.994950 0.492530 0.263531 Mn\n0.991515 0.497748 0.757608 Mn\n0.488455 0.004959 0.746102 Mn\n0.508230 0.490593 0.228841 Mn\n0.508617 0.487646 0.726475 Mn\n0.252474 0.002991 0.004159 Mn\n0.239466 0.497133 0.018663 Mn\n0.244356 0.496812 0.515704 Mn\n0.754630 0.000272 0.004843 Mn\n0.732885 0.997238 0.507404 Mn\n0.743970 0.499462 0.997924 Mn\n0.739019 0.501527 0.494328 Mn\n0.241492 0.242007 0.467643 Mn\n0.267539 0.735399 0.955482 Mn\n0.264870 0.748519 0.454826 Mn\n0.762353 0.245460 0.005633 Mn\n0.756460 0.246875 0.500209 Mn\n0.760048 0.750688 0.006575 Mn\n0.749145 0.748452 0.504471 Mn\n0.005065 0.250130 0.764378 Mn\n0.995250 0.754965 0.268488 Mn\n0.991838 0.750593 0.762579 Mn\n0.500385 0.244541 0.246628 Mn\n0.511652 0.244707 0.756297 Mn\n0.519583 0.762067 0.251885 Mn\n0.511221 0.750110 0.746158 Mn\n0.511479 0.999518 0.230635 Al\n0.221158 0.001153 0.518184 Al\n0.275970 0.250887 0.979846 Al\n0.982674 0.264891 0.280111 Al\n0.621902 0.262090 0.117108 O\n0.611580 0.264170 0.612439 O\n0.585088 0.765092 0.093799 O\n0.578876 0.759865 0.580810 O\n0.399070 0.220479 0.386559 O\n0.410096 0.227565 0.895141 O\n0.403098 0.699760 0.339933 O\n0.397592 0.684149 0.849242 O\n0.894627 0.214537 0.392638 O\n0.904278 0.235666 0.909843 O\n0.907927 0.731704 0.427987 O\n0.916549 0.736100 0.925950 O\n0.135923 0.232183 0.298366 O\n0.173023 0.247930 0.828242 O\n0.166856 0.756286 0.289169 O\n0.165474 0.748930 0.804120 O\n0.642331 0.229622 0.363415 O\n0.661859 0.227818 0.861858 O\n0.660757 0.724301 0.345296 O\n0.660337 0.731270 0.856392 O\n0.360866 0.266266 0.138740 O\n0.885270 0.264260 0.147451 O\n0.876275 0.269401 0.631540 O\n0.856117 0.774986 0.157623 O\n0.841238 0.772461 0.657402 O\n0.345286 0.499880 0.169410 O\n0.345330 0.498978 0.668518 O\n0.358120 0.996626 0.150787 O\n0.343280 0.994893 0.635388 O\n0.852056 0.478830 0.153985 O\n0.837478 0.480067 0.647481 O\n0.868930 0.006482 0.188302 O\n0.852018 0.980263 0.644042 O\n0.168402 0.019482 0.356366 O\n0.145953 0.011462 0.853798 O\n0.153722 0.509334 0.364828 O\n0.148336 0.511803 0.868116 O\n0.619618 0.019449 0.367079 O\n0.630756 0.015227 0.853284 O\n0.634365 0.529995 0.338815 O\n0.630101 0.529109 0.835625 O\n0.389450 0.020841 0.896529 O\n0.894040 0.010849 0.893422 O\n0.888990 0.518944 0.401321 O\n0.890359 0.513243 0.897218 O\n0.095984 0.468518 0.126365 O\n0.095343 0.482859 0.620855 O\n0.109198 0.977821 0.102010 O\n0.086092 0.978961 0.599767 O\n0.582769 0.493975 0.075279 O\n0.577444 0.493329 0.568135 O\n0.617819 0.978887 0.114835 O\n0.593260 0.986726 0.615299 O\n0.998902 0.375970 0.316436 O\n0.004169 0.372739 0.787767 O\n0.989040 0.878671 0.320810 O\n0.009704 0.874500 0.779423 O\n0.508325 0.370240 0.279644 O\n0.495637 0.369817 0.782331 O\n0.477169 0.885020 0.286887 O\n0.479965 0.877282 0.769804 O\n0.501826 0.121793 0.210322 O\n0.475924 0.130664 0.702889 O\n0.992966 0.124514 0.734088 O\n0.002920 0.626198 0.227556 O\n0.995697 0.628543 0.721289 O\n0.211351 0.148846 0.029289 O\n0.204997 0.130391 0.546895 O\n0.223468 0.628516 0.033854 O\n0.232013 0.631427 0.529168 O\n0.751701 0.122480 0.036152 O\n0.755370 0.119171 0.537490 O\n0.754292 0.626192 0.041217 O\n0.740427 0.626143 0.541892 O\n0.283367 0.373202 0.483626 O\n0.275580 0.375541 0.977413 O\n0.271653 0.878552 0.478105 O\n0.290151 0.853769 0.979734 O\n0.745396 0.375474 0.460771 O\n0.748531 0.372846 0.970120 O\n0.750928 0.876660 0.462094 O\n0.760977 0.876028 0.971720 O\n",
"nsites": 146,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.819106014743935,
"density_atomic": 0.07918341898368009,
"volume": 1843.82035878106,
"volume_molar": 7.605305299132358,
"formula_full": "Ca32 Mn28 Al4 O82",
"formula_reduced": "Ca16Mn14Al2O41",
"formula_anonymous": "A2B14C16D41",
"energy": -1123.20007876,
"energy_per_atom": -7.693151224383562,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1020.16207876,
"band_gap": 0.0428000000000001,
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"is_magnetic": true,
"total_magnetization": 107.9999984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.851000Z",
"spacegroup": 1
}
]
}