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{
"id": "mp-744689",
"created_at": "2022-09-04T14:43:52.612201Z",
"structure_string": "Co4 H72 C24 S4 O40\n1.0\n7.939950 0.000000 0.000000\n0.000000 9.413191 0.000000\n0.000000 3.558897 20.580014\nCo H C S O\n4 72 24 4 40\ndirect\n0.619438 0.789452 0.874227 Co\n0.119438 0.210548 0.625773 Co\n0.380562 0.210548 0.125773 Co\n0.880562 0.789452 0.374227 Co\n0.782334 0.789084 0.740512 H\n0.282334 0.210916 0.759488 H\n0.217666 0.210916 0.259488 H\n0.717666 0.789084 0.240512 H\n0.871730 0.951462 0.539886 H\n0.371730 0.048538 0.960114 H\n0.128270 0.048538 0.460114 H\n0.628270 0.951462 0.039886 H\n0.866531 0.791984 0.001333 H\n0.366531 0.208016 0.498667 H\n0.133469 0.208016 0.998667 H\n0.633469 0.791984 0.501333 H\n0.990506 0.899997 0.658623 H\n0.490506 0.100003 0.841377 H\n0.009494 0.100003 0.341377 H\n0.509494 0.899997 0.158623 H\n0.251800 0.285277 0.820485 H\n0.751800 0.714723 0.679515 H\n0.748200 0.714723 0.179515 H\n0.248200 0.285277 0.320485 H\n0.478706 0.731526 0.023842 H\n0.978706 0.268474 0.476158 H\n0.521294 0.268474 0.976158 H\n0.021294 0.731526 0.523842 H\n0.261602 0.555985 0.703529 H\n0.761602 0.444015 0.796471 H\n0.738398 0.444015 0.296471 H\n0.238398 0.555985 0.203529 H\n0.941589 0.570743 0.790232 H\n0.441589 0.429257 0.709768 H\n0.058411 0.429257 0.209768 H\n0.558411 0.570743 0.290232 H\n0.273995 0.584243 0.579555 H\n0.773995 0.415757 0.920445 H\n0.726005 0.415757 0.420445 H\n0.226005 0.584243 0.079555 H\n0.961316 0.538696 0.912804 H\n0.461316 0.461304 0.587196 H\n0.038684 0.461304 0.087196 H\n0.538684 0.538696 0.412804 H\n0.221750 0.934639 0.564511 H\n0.721750 0.065361 0.935489 H\n0.778250 0.065361 0.435489 H\n0.278250 0.934639 0.064511 H\n0.437450 0.923521 0.594079 H\n0.937450 0.076479 0.905921 H\n0.562550 0.076479 0.405921 H\n0.062550 0.923521 0.094079 H\n0.441842 0.006216 0.709159 H\n0.941842 0.993784 0.790841 H\n0.558158 0.993784 0.290841 H\n0.058158 0.006216 0.209159 H\n0.259588 0.808303 0.686898 H\n0.759588 0.191697 0.813102 H\n0.740412 0.191697 0.313102 H\n0.240412 0.808303 0.186898 H\n0.133694 0.734311 0.833842 H\n0.633694 0.265689 0.666158 H\n0.866306 0.265689 0.166158 H\n0.366306 0.734311 0.333842 H\n0.267335 0.900243 0.819957 H\n0.767335 0.099757 0.680043 H\n0.732665 0.099757 0.180043 H\n0.232665 0.900243 0.319957 H\n0.216460 0.850569 0.946830 H\n0.716460 0.149431 0.553170 H\n0.783540 0.149431 0.053170 H\n0.283540 0.850569 0.446830 H\n0.232001 0.663448 0.944273 H\n0.732001 0.336552 0.555727 H\n0.767999 0.336552 0.055727 H\n0.267999 0.663448 0.444273 H\n0.838495 0.517179 0.819713 C\n0.338495 0.482821 0.680287 C\n0.161505 0.482821 0.180287 C\n0.661505 0.517179 0.319713 C\n0.849441 0.499482 0.890765 C\n0.349441 0.500518 0.609235 C\n0.150559 0.500518 0.109235 C\n0.650559 0.499482 0.390765 C\n0.811083 0.033042 0.900108 C\n0.311083 0.966958 0.599892 C\n0.188917 0.966958 0.099892 C\n0.688917 0.033042 0.400108 C\n0.743248 0.074909 0.830402 C\n0.243248 0.925091 0.669598 C\n0.256752 0.925091 0.169598 C\n0.756752 0.074909 0.330402 C\n0.229484 0.800972 0.851704 C\n0.729484 0.199028 0.648296 C\n0.770516 0.199028 0.148296 C\n0.270516 0.800972 0.351704 C\n0.277983 0.770580 0.921408 C\n0.777983 0.229420 0.578592 C\n0.722017 0.229420 0.078592 C\n0.222017 0.770580 0.421408 C\n0.815080 0.612721 0.577878 S\n0.315080 0.387279 0.922122 S\n0.184920 0.387279 0.422122 S\n0.684920 0.612721 0.077878 S\n0.742766 0.612244 0.854280 O\n0.242766 0.387756 0.645720 O\n0.257234 0.387756 0.145720 O\n0.757234 0.612244 0.354280 O\n0.939273 0.819316 0.959103 O\n0.439273 0.180684 0.540897 O\n0.060727 0.180684 0.040897 O\n0.560727 0.819316 0.459103 O\n0.820623 0.878351 0.909019 O\n0.320623 0.121649 0.590981 O\n0.179377 0.121649 0.090981 O\n0.679377 0.878351 0.409019 O\n0.818502 0.992918 0.787216 O\n0.318502 0.007082 0.712784 O\n0.181498 0.007082 0.212784 O\n0.681498 0.992918 0.287216 O\n0.571799 0.031375 0.827022 O\n0.071799 0.968625 0.672978 O\n0.428201 0.968625 0.172978 O\n0.928201 0.031375 0.327022 O\n0.454158 0.777613 0.934896 O\n0.954158 0.222387 0.565104 O\n0.545842 0.222387 0.065104 O\n0.045842 0.777613 0.434896 O\n0.747768 0.808585 0.694928 O\n0.247768 0.191415 0.805072 O\n0.252232 0.191415 0.305072 O\n0.752232 0.808585 0.194928 O\n0.009062 0.690934 0.571317 O\n0.509062 0.309066 0.928683 O\n0.990938 0.309066 0.428683 O\n0.490938 0.690934 0.071317 O\n0.809126 0.553606 0.648915 O\n0.309126 0.446394 0.851085 O\n0.190874 0.446394 0.351085 O\n0.690874 0.553606 0.148915 O\n0.699406 0.743653 0.565794 O\n0.199406 0.256347 0.934206 O\n0.300594 0.256347 0.434206 O\n0.800594 0.743653 0.065794 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Co-H-O-S",
"density": 1.4733873439648992,
"density_atomic": 0.09361860980503921,
"volume": 1538.1557181833832,
"volume_molar": 6.432632115068906,
"formula_full": "Co4 H72 C24 S4 O40",
"formula_reduced": "CoH18C6SO10",
"formula_anonymous": "ABC6D10E18",
"energy": -785.5084097900001,
"energy_per_atom": -5.454919512430556,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -751.47640979,
"band_gap": 1.4335,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.032778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.905000Z",
"spacegroup": 14
},
{
"id": "mp-1247682",
"created_at": "2022-09-04T14:43:43.506792Z",
"structure_string": "Sr4 Ca28 Mn32 O80\n1.0\n11.056363 -0.028542 -0.142190\n-0.036432 15.359036 -0.006431\n-0.139422 0.000189 11.181829\nSr Ca Mn O\n4 28 32 80\ndirect\n0.006450 0.116394 0.504414 Sr\n0.514119 0.376366 0.988847 Sr\n0.240483 0.387048 0.264173 Sr\n0.229944 0.120788 0.249902 Sr\n0.002420 0.109452 0.007090 Ca\n0.003359 0.611481 0.507876 Ca\n0.000819 0.612137 0.009947 Ca\n0.541232 0.129287 0.479962 Ca\n0.545046 0.128642 0.979960 Ca\n0.543122 0.629723 0.481778 Ca\n0.544128 0.628605 0.982623 Ca\n0.516814 0.373484 0.490306 Ca\n0.516631 0.872526 0.988629 Ca\n0.518130 0.873819 0.489472 Ca\n0.961377 0.383980 0.005479 Ca\n0.957874 0.383523 0.503897 Ca\n0.958095 0.882065 0.005875 Ca\n0.959271 0.883394 0.504650 Ca\n0.232365 0.395129 0.766228 Ca\n0.231914 0.892231 0.273721 Ca\n0.231855 0.891104 0.770614 Ca\n0.760531 0.377725 0.258492 Ca\n0.756854 0.373548 0.756617 Ca\n0.755935 0.874037 0.258277 Ca\n0.752431 0.874663 0.754509 Ca\n0.228525 0.117310 0.751236 Ca\n0.227777 0.620256 0.244478 Ca\n0.224891 0.621084 0.746370 Ca\n0.776796 0.122547 0.250620 Ca\n0.783385 0.122385 0.753948 Ca\n0.781508 0.622782 0.253434 Ca\n0.780908 0.622304 0.754129 Ca\n0.991716 0.995200 0.253306 Mn\n0.994623 0.994096 0.756652 Mn\n0.996405 0.497696 0.255694 Mn\n0.993440 0.496549 0.754198 Mn\n0.505898 0.987926 0.230182 Mn\n0.506944 0.990109 0.736478 Mn\n0.508732 0.496748 0.236338 Mn\n0.502265 0.492665 0.732380 Mn\n0.242780 0.997744 0.017953 Mn\n0.248616 0.997261 0.526197 Mn\n0.241944 0.504103 0.017516 Mn\n0.243130 0.502467 0.520878 Mn\n0.744840 0.000966 0.996036 Mn\n0.743878 0.002503 0.497373 Mn\n0.748750 0.503350 0.998238 Mn\n0.743795 0.502833 0.499130 Mn\n0.268310 0.244990 0.955526 Mn\n0.271504 0.247080 0.476767 Mn\n0.270298 0.744031 0.960017 Mn\n0.272764 0.742999 0.460696 Mn\n0.759210 0.246907 0.002516 Mn\n0.753071 0.247884 0.503950 Mn\n0.757071 0.747268 0.002689 Mn\n0.756583 0.746838 0.503319 Mn\n0.989750 0.252991 0.262584 Mn\n0.996683 0.252930 0.762739 Mn\n0.995036 0.752466 0.262187 Mn\n0.993523 0.752588 0.760264 Mn\n0.516491 0.251599 0.251947 Mn\n0.513472 0.247332 0.748618 Mn\n0.513668 0.746534 0.250254 Mn\n0.513504 0.746107 0.750715 Mn\n0.591951 0.250613 0.097409 O\n0.589585 0.254831 0.594075 O\n0.588576 0.755342 0.093200 O\n0.587928 0.755094 0.593534 O\n0.400275 0.201076 0.358068 O\n0.402122 0.187086 0.852213 O\n0.399810 0.682300 0.350531 O\n0.399324 0.684107 0.852898 O\n0.893806 0.239521 0.411084 O\n0.908198 0.233210 0.918330 O\n0.905563 0.733582 0.418425 O\n0.906123 0.733947 0.917860 O\n0.143376 0.248789 0.342930 O\n0.165747 0.254547 0.800719 O\n0.162130 0.752634 0.310494 O\n0.159833 0.752814 0.809979 O\n0.656004 0.226362 0.357015 O\n0.659181 0.228961 0.854772 O\n0.659803 0.727171 0.356129 O\n0.659564 0.725455 0.856360 O\n0.856966 0.273568 0.149078 O\n0.859828 0.271268 0.648314 O\n0.856802 0.772999 0.149704 O\n0.855679 0.773129 0.649913 O\n0.357157 0.514252 0.155550 O\n0.345368 0.511325 0.666578 O\n0.349949 0.002490 0.160679 O\n0.347599 0.002224 0.675795 O\n0.858072 0.483943 0.145003 O\n0.847024 0.481413 0.640509 O\n0.845748 0.979994 0.136204 O\n0.856313 0.982522 0.645717 O\n0.154212 0.005958 0.380108 O\n0.146759 0.007292 0.870744 O\n0.150748 0.512100 0.369589 O\n0.150941 0.511935 0.870096 O\n0.623809 0.026616 0.342475 O\n0.633621 0.026457 0.845142 O\n0.633071 0.527714 0.349336 O\n0.625269 0.521435 0.848449 O\n0.880010 0.013897 0.387446 O\n0.886063 0.015555 0.893599 O\n0.886414 0.516226 0.393882 O\n0.886325 0.518135 0.891385 O\n0.098795 0.475899 0.122128 O\n0.095858 0.471539 0.621799 O\n0.098380 0.971730 0.123695 O\n0.099981 0.968884 0.626484 O\n0.604998 0.499314 0.093863 O\n0.591117 0.496593 0.585019 O\n0.592646 0.994994 0.082398 O\n0.592055 0.996258 0.585887 O\n0.990821 0.377479 0.294985 O\n0.990738 0.375324 0.799027 O\n0.991837 0.874381 0.297673 O\n0.989692 0.874992 0.799944 O\n0.481159 0.377237 0.280418 O\n0.470659 0.372273 0.770650 O\n0.477398 0.872654 0.285596 O\n0.485133 0.872370 0.784640 O\n0.995858 0.127435 0.219743 O\n0.003071 0.125574 0.728328 O\n0.999785 0.627114 0.221426 O\n0.998332 0.627759 0.717883 O\n0.220006 0.131147 0.030194 O\n0.239192 0.128612 0.545159 O\n0.215556 0.633839 0.038413 O\n0.218308 0.632311 0.539759 O\n0.752678 0.123736 0.038953 O\n0.751310 0.125843 0.541351 O\n0.754540 0.626942 0.041464 O\n0.750654 0.625346 0.543769 O\n0.300532 0.379266 0.493451 O\n0.285969 0.377117 0.988243 O\n0.301410 0.874956 0.489315 O\n0.298278 0.876076 0.981076 O\n0.738076 0.376831 0.466443 O\n0.748051 0.375114 0.966510 O\n0.741369 0.874792 0.467344 O\n0.740379 0.875270 0.962240 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 3.9452074727862834,
"density_atomic": 0.07584827469575092,
"volume": 1898.5270341036114,
"volume_molar": 7.93972016391477,
"formula_full": "Sr4 Ca28 Mn32 O80",
"formula_reduced": "SrCa7Mn8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1115.02785611,
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"energy_uncorrected": -1006.69185611,
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"updated_at": "2021-11-28T01:36:16.980000Z",
"spacegroup": 1
},
{
"id": "mp-1076118",
"created_at": "2022-09-04T14:43:41.413272Z",
"structure_string": "Sr24 Ca8 Co28 Cu4 O80\n1.0\n-0.054728 -0.005970 10.845786\n11.143345 0.011352 -0.056981\n-5.528526 15.791420 -5.401143\nSr Ca Co Cu O\n24 8 28 4 80\ndirect\n0.307289 0.060336 0.610662 Sr\n0.312319 0.557871 0.613380 Sr\n0.809374 0.064778 0.612654 Sr\n0.807489 0.561437 0.613148 Sr\n0.195871 0.435677 0.388094 Sr\n0.197597 0.442383 0.889966 Sr\n0.195679 0.936114 0.385936 Sr\n0.695560 0.440807 0.387415 Sr\n0.694403 0.442980 0.888624 Sr\n0.695349 0.935987 0.386225 Sr\n0.698162 0.937401 0.890356 Sr\n0.057013 0.294284 0.112424 Sr\n0.059923 0.300612 0.612303 Sr\n0.060744 0.800300 0.612427 Sr\n0.556077 0.306653 0.612442 Sr\n0.553538 0.800867 0.110500 Sr\n0.559782 0.797049 0.609856 Sr\n0.441862 0.200578 0.385370 Sr\n0.448045 0.204014 0.890505 Sr\n0.445636 0.696242 0.385001 Sr\n0.442149 0.695779 0.887500 Sr\n0.943569 0.200389 0.384868 Sr\n0.944018 0.201352 0.890630 Sr\n0.946640 0.694994 0.384812 Sr\n0.303865 0.060495 0.107882 Ca\n0.302661 0.568982 0.107156 Ca\n0.801940 0.063695 0.107680 Ca\n0.798869 0.567191 0.108030 Ca\n0.199815 0.932323 0.897107 Ca\n0.058619 0.792558 0.107958 Ca\n0.555341 0.290942 0.109034 Ca\n0.958657 0.708816 0.895315 Ca\n0.008110 0.000238 0.005000 Co\n0.001205 0.996896 0.494664 Co\n0.009941 0.505864 0.008797 Co\n0.006351 0.504514 0.508059 Co\n0.502366 0.999067 0.999079 Co\n0.503343 0.000856 0.498512 Co\n0.505193 0.503444 0.005373 Co\n0.504474 0.501586 0.501978 Co\n0.259043 0.252475 0.006970 Co\n0.253152 0.250502 0.502775 Co\n0.253092 0.751073 0.001278 Co\n0.255804 0.750440 0.503087 Co\n0.758366 0.256474 0.011285 Co\n0.749842 0.249283 0.495844 Co\n0.756679 0.749933 0.999538 Co\n0.755188 0.750558 0.500660 Co\n0.105303 0.085790 0.243121 Co\n0.113788 0.088904 0.755559 Co\n0.106854 0.592937 0.244749 Co\n0.607286 0.095550 0.245804 Co\n0.609999 0.091023 0.749704 Co\n0.605912 0.587778 0.242760 Co\n0.359084 0.405346 0.244476 Co\n0.354194 0.904182 0.245456 Co\n0.852490 0.404192 0.243804 Co\n0.867653 0.411315 0.754504 Co\n0.860184 0.905499 0.245997 Co\n0.865816 0.902709 0.753368 Co\n0.107817 0.599763 0.753543 Cu\n0.623022 0.604011 0.752796 Cu\n0.362254 0.402648 0.752131 Cu\n0.357926 0.904461 0.753423 Cu\n0.119537 0.116557 0.494745 O\n0.134058 0.126216 0.992919 O\n0.120763 0.615081 0.494597 O\n0.122599 0.628490 0.991295 O\n0.619973 0.120139 0.493940 O\n0.632358 0.133964 0.995571 O\n0.625350 0.623057 0.492209 O\n0.632316 0.633158 0.996925 O\n0.128390 0.387574 0.011811 O\n0.130112 0.369960 0.503663 O\n0.134414 0.882281 0.013799 O\n0.132861 0.872054 0.504353 O\n0.632465 0.385126 0.015749 O\n0.630627 0.373657 0.504539 O\n0.631587 0.891063 0.011195 O\n0.636040 0.875745 0.505647 O\n0.369255 0.123931 0.492929 O\n0.381874 0.115599 0.995037 O\n0.372371 0.623700 0.493574 O\n0.374069 0.619099 0.996532 O\n0.870638 0.124994 0.494115 O\n0.875926 0.115362 0.994050 O\n0.873356 0.627086 0.492762 O\n0.882125 0.613654 0.996651 O\n0.378600 0.376117 0.014067 O\n0.377414 0.377166 0.503389 O\n0.377426 0.882786 0.012082 O\n0.385703 0.882580 0.503397 O\n0.876041 0.378129 0.013624 O\n0.880504 0.382013 0.502227 O\n0.882627 0.873757 0.012873 O\n0.884462 0.883285 0.503450 O\n0.092225 0.091439 0.138742 O\n0.088285 0.090369 0.648352 O\n0.092950 0.601543 0.139255 O\n0.068878 0.581486 0.636114 O\n0.590760 0.101881 0.141020 O\n0.583110 0.095755 0.642775 O\n0.589570 0.596060 0.138544 O\n0.577433 0.586331 0.637104 O\n0.437022 0.410537 0.352970 O\n0.438974 0.415706 0.866581 O\n0.435706 0.911759 0.355411 O\n0.442927 0.909424 0.866871 O\n0.933448 0.409185 0.351291 O\n0.939057 0.405028 0.859168 O\n0.939071 0.910911 0.356692 O\n0.948706 0.899090 0.860292 O\n0.336207 0.284528 0.140087 O\n0.323294 0.300729 0.638305 O\n0.330750 0.788910 0.141165 O\n0.324034 0.797875 0.640191 O\n0.834708 0.284113 0.140616 O\n0.837400 0.308978 0.647297 O\n0.842378 0.788688 0.143395 O\n0.835770 0.800096 0.645077 O\n0.181879 0.190040 0.351272 O\n0.192889 0.207318 0.858829 O\n0.182420 0.696353 0.353204 O\n0.187272 0.710473 0.868242 O\n0.682565 0.198686 0.355198 O\n0.688785 0.206148 0.853050 O\n0.684533 0.693162 0.350639 O\n0.700974 0.701759 0.868667 O\n0.426117 0.058983 0.239323 O\n0.438815 0.060153 0.751109 O\n0.424922 0.560894 0.237066 O\n0.456605 0.550138 0.752834 O\n0.925139 0.061581 0.238466 O\n0.937221 0.061964 0.753258 O\n0.925707 0.558404 0.236847 O\n0.936251 0.573835 0.760407 O\n0.184865 0.439008 0.246941 O\n0.192762 0.448998 0.751858 O\n0.174318 0.925724 0.240499 O\n0.181363 0.936313 0.762100 O\n0.673163 0.426832 0.239738 O\n0.701175 0.449168 0.751384 O\n0.685821 0.940267 0.247143 O\n0.688344 0.936802 0.751542 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.8784201754878005,
"density_atomic": 0.07544013321554092,
"volume": 1908.7983260657275,
"volume_molar": 7.982675140291797,
"formula_full": "Sr24 Ca8 Co28 Cu4 O80",
"formula_reduced": "Sr6Ca2Co7CuO20",
"formula_anonymous": "AB2C6D7E20",
"energy": -943.79024806,
"energy_per_atom": -6.554098944861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -842.96624806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3543051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.805000Z",
"spacegroup": 1
},
{
"id": "mp-1076502",
"created_at": "2022-09-04T14:43:20.506105Z",
"structure_string": "Sr16 Ca16 Fe12 Co20 O80\n1.0\n0.018480 -0.008169 10.775164\n11.230821 -0.003312 0.018703\n-5.629296 15.675813 -5.408225\nSr Ca Fe Co O\n16 16 12 20 80\ndirect\n0.307083 0.561796 0.611093 Sr\n0.807853 0.067648 0.608743 Sr\n0.806170 0.564041 0.611662 Sr\n0.189312 0.432425 0.383191 Sr\n0.197896 0.438577 0.896078 Sr\n0.694383 0.434833 0.382434 Sr\n0.694770 0.933840 0.384968 Sr\n0.703236 0.939307 0.895219 Sr\n0.060005 0.293673 0.610144 Sr\n0.056334 0.797523 0.610334 Sr\n0.561801 0.299474 0.610539 Sr\n0.553757 0.797703 0.609674 Sr\n0.447787 0.199903 0.385302 Sr\n0.450956 0.204144 0.894018 Sr\n0.946578 0.199278 0.384446 Sr\n0.950254 0.205108 0.895453 Sr\n0.307834 0.069720 0.105098 Ca\n0.307051 0.065553 0.606122 Ca\n0.302108 0.565906 0.108974 Ca\n0.807185 0.070872 0.106757 Ca\n0.804005 0.563040 0.109932 Ca\n0.197235 0.927229 0.387491 Ca\n0.202586 0.935995 0.898264 Ca\n0.696158 0.435175 0.899070 Ca\n0.054329 0.291478 0.107117 Ca\n0.051692 0.789443 0.108204 Ca\n0.552449 0.292364 0.106152 Ca\n0.553151 0.786465 0.104916 Ca\n0.440738 0.710320 0.387189 Ca\n0.446717 0.715059 0.896941 Ca\n0.940116 0.702171 0.387405 Ca\n0.949581 0.715217 0.898584 Ca\n0.113675 0.089859 0.754760 Fe\n0.109347 0.597309 0.755640 Fe\n0.603883 0.083777 0.242009 Fe\n0.605172 0.095055 0.750598 Fe\n0.609684 0.593948 0.757966 Fe\n0.353081 0.413645 0.245027 Fe\n0.362069 0.411862 0.755168 Fe\n0.348438 0.904115 0.244651 Fe\n0.356515 0.907537 0.752273 Fe\n0.858231 0.417067 0.759074 Fe\n0.858540 0.901920 0.243256 Fe\n0.861599 0.908424 0.752437 Fe\n0.012013 0.001841 0.005529 Co\n0.003365 0.994687 0.493197 Co\n0.004541 0.501240 0.002744 Co\n0.001794 0.499260 0.499014 Co\n0.511873 0.003546 0.006454 Co\n0.502770 0.999153 0.496892 Co\n0.506444 0.501485 0.003029 Co\n0.500620 0.494875 0.490675 Co\n0.259005 0.252443 0.005254 Co\n0.255481 0.245651 0.497019 Co\n0.258753 0.753159 0.005635 Co\n0.250378 0.747108 0.495174 Co\n0.758964 0.255208 0.006407 Co\n0.754092 0.248928 0.494261 Co\n0.758334 0.749234 0.003090 Co\n0.749817 0.749056 0.497141 Co\n0.107550 0.088550 0.245121 Co\n0.103115 0.595968 0.246157 Co\n0.606222 0.593989 0.245174 Co\n0.854748 0.408327 0.244907 Co\n0.126812 0.105118 0.489596 O\n0.130196 0.116405 0.994153 O\n0.112554 0.614741 0.486471 O\n0.120112 0.626079 0.994029 O\n0.626391 0.122349 0.488732 O\n0.630105 0.123831 0.996668 O\n0.610945 0.618983 0.487894 O\n0.620172 0.619274 0.988863 O\n0.137698 0.382534 0.020413 O\n0.131760 0.374174 0.505753 O\n0.143527 0.875930 0.013640 O\n0.133476 0.863701 0.500825 O\n0.638540 0.383649 0.017878 O\n0.635835 0.376090 0.505596 O\n0.643538 0.873695 0.015408 O\n0.624769 0.876734 0.501688 O\n0.376459 0.112911 0.489085 O\n0.375575 0.116579 0.992379 O\n0.363430 0.626808 0.486634 O\n0.373371 0.628303 0.993414 O\n0.875526 0.122929 0.489591 O\n0.881316 0.123320 0.998264 O\n0.869698 0.621406 0.487367 O\n0.869941 0.622525 0.990157 O\n0.387624 0.389831 0.017286 O\n0.385333 0.385566 0.502746 O\n0.393748 0.885776 0.017118 O\n0.377970 0.883064 0.507429 O\n0.884053 0.388868 0.015670 O\n0.883897 0.381956 0.503636 O\n0.895611 0.885847 0.018542 O\n0.886293 0.881953 0.502191 O\n0.097187 0.103797 0.143924 O\n0.096282 0.088509 0.643514 O\n0.082853 0.604857 0.141687 O\n0.077479 0.594097 0.641918 O\n0.592926 0.107080 0.139918 O\n0.583819 0.094758 0.639778 O\n0.586236 0.604683 0.140856 O\n0.582264 0.594917 0.646240 O\n0.436203 0.404567 0.355306 O\n0.448685 0.403927 0.863894 O\n0.436151 0.898469 0.355045 O\n0.450352 0.898930 0.860807 O\n0.932064 0.403165 0.352153 O\n0.946533 0.404556 0.866010 O\n0.945105 0.896730 0.354945 O\n0.950953 0.898582 0.861376 O\n0.341988 0.288996 0.140144 O\n0.337178 0.293549 0.644568 O\n0.335499 0.782053 0.138920 O\n0.325498 0.792773 0.641162 O\n0.844231 0.293605 0.142204 O\n0.837924 0.304795 0.648604 O\n0.840706 0.777972 0.137386 O\n0.829394 0.797616 0.640023 O\n0.185679 0.196185 0.353148 O\n0.194073 0.207591 0.864892 O\n0.194180 0.704321 0.353658 O\n0.205135 0.715345 0.863184 O\n0.687993 0.198383 0.352652 O\n0.688110 0.212171 0.861382 O\n0.693241 0.696258 0.353811 O\n0.706969 0.710936 0.865238 O\n0.422374 0.056907 0.238721 O\n0.423260 0.062865 0.744823 O\n0.424227 0.573032 0.247769 O\n0.431080 0.574853 0.760752 O\n0.923249 0.057576 0.238353 O\n0.933535 0.065031 0.751466 O\n0.924456 0.571232 0.248898 O\n0.933075 0.577043 0.762654 O\n0.171726 0.433193 0.239594 O\n0.182679 0.439315 0.753729 O\n0.169940 0.924878 0.246521 O\n0.181543 0.932590 0.761030 O\n0.671686 0.431342 0.237872 O\n0.678624 0.435598 0.761415 O\n0.676069 0.924906 0.238441 O\n0.684082 0.941035 0.753254 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.528937617529501,
"density_atomic": 0.07593772940673711,
"volume": 1896.2905676137384,
"volume_molar": 7.9303671666876605,
"formula_full": "Sr16 Ca16 Fe12 Co20 O80",
"formula_reduced": "Sr4Ca4Fe3(CoO4)5",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1018.62306138,
"energy_per_atom": -7.073771259583333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -903.83106138,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 126.0028474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.582000Z",
"spacegroup": 1
},
{
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{
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"structure_string": "Si48 O96\n1.0\n18.581735 0.000000 0.000000\n0.000000 18.581735 0.000000\n0.000000 0.000000 9.391740\nSi O\n48 96\ndirect\n0.304706 0.315746 0.337261 Si\n0.815746 0.195294 0.337261 Si\n0.184254 0.804706 0.337261 Si\n0.195294 0.815746 0.662739 Si\n0.804706 0.184254 0.662739 Si\n0.695294 0.684254 0.337261 Si\n0.315746 0.304706 0.662739 Si\n0.684254 0.695294 0.662739 Si\n0.195294 0.184254 0.662739 Si\n0.684254 0.304706 0.662739 Si\n0.315746 0.695294 0.662739 Si\n0.304706 0.684254 0.337261 Si\n0.695294 0.315746 0.337261 Si\n0.804706 0.815746 0.662739 Si\n0.184254 0.195294 0.337261 Si\n0.815746 0.804706 0.337261 Si\n0.415762 0.203279 0.839452 Si\n0.703279 0.084238 0.839452 Si\n0.296721 0.915762 0.839452 Si\n0.084238 0.703279 0.160548 Si\n0.915762 0.296721 0.160548 Si\n0.584238 0.796721 0.839452 Si\n0.203279 0.415762 0.160548 Si\n0.796721 0.584238 0.160548 Si\n0.084238 0.296721 0.160548 Si\n0.796721 0.415762 0.160548 Si\n0.203279 0.584238 0.160548 Si\n0.415762 0.796721 0.839452 Si\n0.584238 0.203279 0.839452 Si\n0.915762 0.703279 0.160548 Si\n0.296721 0.084238 0.839452 Si\n0.703279 0.915762 0.839452 Si\n0.584106 0.314600 0.087283 Si\n0.814600 0.915894 0.087283 Si\n0.185400 0.084106 0.087283 Si\n0.915894 0.814600 0.912717 Si\n0.084106 0.185400 0.912717 Si\n0.415894 0.685400 0.087283 Si\n0.314600 0.584106 0.912717 Si\n0.685400 0.415894 0.912717 Si\n0.915894 0.185400 0.912717 Si\n0.685400 0.584106 0.912717 Si\n0.314600 0.415894 0.912717 Si\n0.584106 0.685400 0.087283 Si\n0.415894 0.314600 0.087283 Si\n0.084106 0.814600 0.912717 Si\n0.185400 0.915894 0.087283 Si\n0.814600 0.084106 0.087283 Si\n0.382326 0.382326 0.000000 O\n0.882326 0.117674 0.000000 O\n0.117674 0.882326 0.000000 O\n0.617674 0.617674 0.000000 O\n0.117674 0.117674 0.000000 O\n0.617674 0.382326 0.000000 O\n0.382326 0.617674 0.000000 O\n0.882326 0.882326 0.000000 O\n0.500000 0.330846 0.116980 O\n0.830846 0.000000 0.116980 O\n0.169154 0.000000 0.116980 O\n0.000000 0.830846 0.883020 O\n0.000000 0.169154 0.883020 O\n0.500000 0.669154 0.116980 O\n0.330846 0.500000 0.883020 O\n0.669154 0.500000 0.883020 O\n0.627065 0.127065 0.838670 O\n0.627065 0.872935 0.838670 O\n0.372935 0.127065 0.838670 O\n0.872935 0.627065 0.161330 O\n0.127065 0.372935 0.161330 O\n0.372935 0.872935 0.838670 O\n0.127065 0.627065 0.161330 O\n0.872935 0.372935 0.161330 O\n0.593591 0.240350 0.996171 O\n0.740350 0.906409 0.996171 O\n0.259650 0.093591 0.996171 O\n0.906409 0.740350 0.003829 O\n0.093591 0.259650 0.003829 O\n0.406409 0.759650 0.996171 O\n0.240350 0.593591 0.003829 O\n0.759650 0.406409 0.003829 O\n0.906409 0.259650 0.003829 O\n0.759650 0.593591 0.003829 O\n0.240350 0.406409 0.003829 O\n0.593591 0.759650 0.996171 O\n0.406409 0.240350 0.996171 O\n0.093591 0.740350 0.003829 O\n0.259650 0.906409 0.996171 O\n0.740350 0.093591 0.996171 O\n0.500000 0.187849 0.805282 O\n0.687849 0.000000 0.805282 O\n0.312151 0.000000 0.805282 O\n0.000000 0.687849 0.194718 O\n0.000000 0.312151 0.194718 O\n0.500000 0.812151 0.805282 O\n0.187849 0.500000 0.194718 O\n0.812151 0.500000 0.194718 O\n0.169634 0.169634 0.500000 O\n0.669634 0.330366 0.500000 O\n0.330366 0.669634 0.500000 O\n0.830366 0.830366 0.500000 O\n0.330366 0.330366 0.500000 O\n0.830366 0.169634 0.500000 O\n0.169634 0.830366 0.500000 O\n0.669634 0.669634 0.500000 O\n0.115996 0.243224 0.283380 O\n0.743224 0.384004 0.283380 O\n0.256776 0.615996 0.283380 O\n0.384004 0.743224 0.716620 O\n0.615996 0.256776 0.716620 O\n0.884004 0.756776 0.283380 O\n0.243224 0.115996 0.716620 O\n0.756776 0.884004 0.716620 O\n0.384004 0.256776 0.716620 O\n0.756776 0.115996 0.716620 O\n0.243224 0.884004 0.716620 O\n0.115996 0.756776 0.283380 O\n0.884004 0.243224 0.283380 O\n0.615996 0.743224 0.716620 O\n0.256776 0.384004 0.283380 O\n0.743224 0.615996 0.283380 O\n0.194498 0.124432 0.239107 O\n0.624432 0.305502 0.239107 O\n0.375568 0.694498 0.239107 O\n0.305502 0.624432 0.760893 O\n0.694498 0.375568 0.760893 O\n0.805502 0.875568 0.239107 O\n0.124432 0.194498 0.760893 O\n0.875568 0.805502 0.760893 O\n0.305502 0.375568 0.760893 O\n0.875568 0.194498 0.760893 O\n0.124432 0.805502 0.760893 O\n0.194498 0.875568 0.239107 O\n0.805502 0.124432 0.239107 O\n0.694498 0.624432 0.760893 O\n0.375568 0.305502 0.239107 O\n0.624432 0.694498 0.239107 O\n0.258129 0.241871 0.328412 O\n0.741871 0.241871 0.328412 O\n0.258129 0.758129 0.328412 O\n0.241871 0.741871 0.671588 O\n0.758129 0.258129 0.671588 O\n0.741871 0.758129 0.328412 O\n0.241871 0.258129 0.671588 O\n0.758129 0.741871 0.671588 O\n",
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"elements": [
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],
"chemical_system": "O-Si",
"density": 1.4768376489342254,
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"volume": 3242.788210703574,
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"formula_full": "Si48 O96",
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"updated_at": "2021-11-28T01:37:39.238000Z",
"spacegroup": 129
},
{
"id": "mp-1247573",
"created_at": "2022-09-04T14:46:40.925368Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O80\n1.0\n11.077813 -0.028278 -0.167817\n-0.036263 15.561633 -0.043267\n-0.164800 -0.026235 11.220544\nSr Ca Ti Mn O\n4 28 4 28 80\ndirect\n0.998886 0.114412 0.516849 Sr\n0.511589 0.377688 0.001766 Sr\n0.247221 0.385911 0.247908 Sr\n0.229161 0.123868 0.243620 Sr\n0.980286 0.121015 0.020776 Ca\n0.992284 0.614149 0.516238 Ca\n0.982893 0.615772 0.020034 Ca\n0.539466 0.129977 0.478131 Ca\n0.546279 0.121103 0.983302 Ca\n0.546088 0.629820 0.481456 Ca\n0.549634 0.628184 0.978667 Ca\n0.515780 0.375067 0.482599 Ca\n0.526875 0.870790 0.987870 Ca\n0.516945 0.870292 0.476688 Ca\n0.963593 0.385192 0.007931 Ca\n0.955497 0.387047 0.508948 Ca\n0.956872 0.878419 0.005721 Ca\n0.952740 0.880705 0.514551 Ca\n0.236653 0.397763 0.743089 Ca\n0.239227 0.882633 0.283923 Ca\n0.236035 0.891916 0.751539 Ca\n0.760684 0.385709 0.255838 Ca\n0.773799 0.374189 0.767362 Ca\n0.747472 0.867689 0.255290 Ca\n0.747423 0.869991 0.752584 Ca\n0.227828 0.114049 0.739457 Ca\n0.226623 0.619924 0.245978 Ca\n0.224788 0.619690 0.740009 Ca\n0.769374 0.115879 0.250350 Ca\n0.778285 0.122720 0.754412 Ca\n0.779008 0.622126 0.253535 Ca\n0.783609 0.621311 0.756078 Ca\n0.989165 0.990376 0.266275 Ti\n0.245973 0.974003 0.025207 Ti\n0.259570 0.244501 0.944124 Ti\n0.984500 0.253229 0.278431 Ti\n0.992198 0.995429 0.758634 Mn\n0.998888 0.498405 0.259815 Mn\n0.998387 0.497438 0.757211 Mn\n0.503269 0.992125 0.227067 Mn\n0.504696 0.986305 0.726869 Mn\n0.506120 0.503520 0.235813 Mn\n0.502839 0.487799 0.731724 Mn\n0.245957 0.998733 0.517829 Mn\n0.232859 0.517422 0.017040 Mn\n0.244508 0.503923 0.514698 Mn\n0.749680 0.999314 0.993651 Mn\n0.737393 0.001664 0.499432 Mn\n0.747872 0.501985 0.998579 Mn\n0.743085 0.503224 0.501280 Mn\n0.272674 0.249280 0.469683 Mn\n0.271200 0.739043 0.949998 Mn\n0.272277 0.739089 0.463364 Mn\n0.755908 0.247509 0.005599 Mn\n0.745395 0.249626 0.509608 Mn\n0.758577 0.747869 0.001854 Mn\n0.754954 0.747893 0.503996 Mn\n0.997067 0.252539 0.767439 Mn\n0.996973 0.751037 0.268207 Mn\n0.999881 0.754746 0.763439 Mn\n0.522727 0.252673 0.252267 Mn\n0.506909 0.253722 0.757262 Mn\n0.507985 0.745333 0.246298 Mn\n0.509958 0.745679 0.749143 Mn\n0.594399 0.248113 0.098536 O\n0.568116 0.255417 0.592863 O\n0.594651 0.755196 0.092163 O\n0.587653 0.756902 0.591516 O\n0.403603 0.204437 0.351167 O\n0.392300 0.188361 0.875334 O\n0.399140 0.677693 0.352249 O\n0.400626 0.676768 0.851224 O\n0.906460 0.237627 0.413489 O\n0.904339 0.238773 0.920231 O\n0.904921 0.735913 0.421553 O\n0.909563 0.737522 0.918934 O\n0.148776 0.253897 0.324623 O\n0.176621 0.256608 0.797036 O\n0.165665 0.750645 0.310387 O\n0.172976 0.755883 0.792019 O\n0.655229 0.218694 0.349368 O\n0.657564 0.228592 0.858052 O\n0.658232 0.728830 0.354002 O\n0.660460 0.726443 0.853479 O\n0.860911 0.266823 0.153283 O\n0.863034 0.269004 0.652378 O\n0.861012 0.773425 0.150448 O\n0.858849 0.775794 0.650371 O\n0.354995 0.518795 0.143216 O\n0.350884 0.514986 0.660159 O\n0.362716 0.034153 0.115726 O\n0.347922 0.006178 0.661569 O\n0.853876 0.487605 0.139629 O\n0.848699 0.482120 0.643671 O\n0.865482 0.976427 0.154259 O\n0.839457 0.981703 0.642393 O\n0.156719 0.005015 0.366663 O\n0.196770 0.009680 0.878853 O\n0.162270 0.506699 0.363565 O\n0.160168 0.506842 0.861860 O\n0.633651 0.022586 0.348964 O\n0.626074 0.025463 0.834231 O\n0.637517 0.526415 0.352567 O\n0.628797 0.517334 0.846605 O\n0.886142 0.009795 0.396329 O\n0.896589 0.014965 0.899967 O\n0.888304 0.514854 0.396136 O\n0.889845 0.513825 0.892094 O\n0.097851 0.476123 0.120655 O\n0.096460 0.474971 0.619473 O\n0.114102 0.967095 0.121225 O\n0.097740 0.975132 0.624626 O\n0.605229 0.504253 0.093759 O\n0.587559 0.497305 0.584346 O\n0.604967 0.989823 0.083806 O\n0.582258 0.994606 0.576199 O\n0.983252 0.375926 0.293430 O\n0.995957 0.373087 0.798256 O\n0.002240 0.873429 0.303708 O\n0.006603 0.876980 0.803495 O\n0.482679 0.375819 0.268156 O\n0.447988 0.377339 0.788412 O\n0.456158 0.871229 0.275578 O\n0.472371 0.872586 0.786880 O\n0.995074 0.122608 0.235990 O\n0.007340 0.125496 0.737776 O\n0.998326 0.628396 0.229994 O\n0.999867 0.631128 0.725456 O\n0.175076 0.177462 0.040103 O\n0.232434 0.130531 0.533971 O\n0.197221 0.641365 0.038159 O\n0.209888 0.630461 0.534824 O\n0.758503 0.121746 0.038575 O\n0.746941 0.125706 0.542606 O\n0.760484 0.628056 0.035428 O\n0.754546 0.625634 0.544133 O\n0.299952 0.378803 0.498620 O\n0.287990 0.348217 0.014658 O\n0.296080 0.872940 0.492735 O\n0.303714 0.864529 0.004322 O\n0.737765 0.375563 0.467086 O\n0.746985 0.373333 0.976683 O\n0.739134 0.874213 0.465508 O\n0.745894 0.874336 0.961356 O\n",
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"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.8488750138511585,
"density_atomic": 0.07446316808668049,
"volume": 1933.8419744963528,
"volume_molar": 8.087408734731504,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O80",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1130.54997389,
"energy_per_atom": -7.851041485347222,
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"energy_uncorrected": -1028.88597389,
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"updated_at": "2021-11-28T01:37:42.939000Z",
"spacegroup": 1
},
{
"id": "mp-1076897",
"created_at": "2022-09-04T14:46:39.001691Z",
"structure_string": "Ca28 Mg4 Mn32 O80\n1.0\n-0.037148 -0.060425 10.929344\n11.177914 0.007597 -0.039049\n-5.560064 14.928690 -5.529729\nCa Mg Mn O\n28 4 32 80\ndirect\n0.306197 0.062722 0.605617 Ca\n0.308385 0.562700 0.607119 Ca\n0.806027 0.062116 0.606301 Ca\n0.803865 0.564462 0.107083 Ca\n0.807060 0.563758 0.608266 Ca\n0.193866 0.433117 0.388637 Ca\n0.205029 0.438156 0.897018 Ca\n0.194022 0.936020 0.387796 Ca\n0.205649 0.938469 0.896754 Ca\n0.692889 0.435023 0.389768 Ca\n0.700463 0.434236 0.894782 Ca\n0.691480 0.935424 0.389997 Ca\n0.701172 0.937380 0.895120 Ca\n0.051739 0.291716 0.110189 Ca\n0.053315 0.291859 0.606114 Ca\n0.053907 0.792914 0.608676 Ca\n0.552739 0.293911 0.108158 Ca\n0.554580 0.292099 0.606093 Ca\n0.555018 0.792588 0.108627 Ca\n0.555441 0.791175 0.607381 Ca\n0.446410 0.204429 0.386634 Ca\n0.451830 0.208340 0.892932 Ca\n0.445741 0.706651 0.387076 Ca\n0.450560 0.703801 0.890259 Ca\n0.948549 0.205430 0.388295 Ca\n0.950297 0.204956 0.894671 Ca\n0.949359 0.708531 0.391214 Ca\n0.955415 0.703328 0.896123 Ca\n0.284308 0.072662 0.114347 Mg\n0.285396 0.573293 0.110727 Mg\n0.780892 0.077796 0.113885 Mg\n0.032842 0.793466 0.114662 Mg\n0.013366 0.995377 0.004052 Mn\n0.004461 0.997185 0.497442 Mn\n0.011226 0.502650 0.003665 Mn\n0.006004 0.498618 0.498108 Mn\n0.509320 0.000908 0.002710 Mn\n0.503083 0.996622 0.496741 Mn\n0.507584 0.503307 0.002709 Mn\n0.505590 0.498080 0.497152 Mn\n0.262140 0.250281 0.005963 Mn\n0.254439 0.248840 0.498485 Mn\n0.263747 0.751371 0.005903 Mn\n0.257056 0.748204 0.500039 Mn\n0.759815 0.245058 0.002476 Mn\n0.753698 0.248892 0.498473 Mn\n0.764232 0.753923 0.003860 Mn\n0.754596 0.747433 0.498475 Mn\n0.096675 0.089750 0.241915 Mn\n0.106822 0.100193 0.752286 Mn\n0.107375 0.603796 0.248472 Mn\n0.111590 0.593736 0.752384 Mn\n0.595751 0.094505 0.244488 Mn\n0.609165 0.096844 0.750169 Mn\n0.595616 0.595061 0.244534 Mn\n0.614927 0.592071 0.752108 Mn\n0.353939 0.406538 0.243542 Mn\n0.356401 0.401576 0.750120 Mn\n0.344630 0.900256 0.238118 Mn\n0.360068 0.909334 0.751234 Mn\n0.858519 0.407037 0.248013 Mn\n0.859828 0.399731 0.751959 Mn\n0.856705 0.913584 0.245875 Mn\n0.862710 0.907126 0.753096 Mn\n0.123557 0.119350 0.487345 O\n0.127840 0.113435 0.987752 O\n0.122998 0.616741 0.481254 O\n0.133622 0.615039 0.987627 O\n0.621912 0.117952 0.485997 O\n0.625354 0.114907 0.983266 O\n0.622434 0.617020 0.482934 O\n0.627273 0.621221 0.985351 O\n0.151011 0.393022 0.031992 O\n0.138017 0.379227 0.515055 O\n0.157322 0.887274 0.036263 O\n0.138227 0.877852 0.514944 O\n0.633163 0.379340 0.012585 O\n0.638058 0.379692 0.515501 O\n0.654072 0.894950 0.025468 O\n0.637107 0.878292 0.513566 O\n0.370669 0.116298 0.484741 O\n0.379853 0.121172 0.981259 O\n0.371466 0.613663 0.480647 O\n0.378458 0.620662 0.978963 O\n0.869886 0.116707 0.483191 O\n0.880932 0.107183 0.985734 O\n0.870065 0.614175 0.479345 O\n0.878342 0.612565 0.985329 O\n0.388230 0.397704 0.022414 O\n0.383863 0.379105 0.508911 O\n0.395450 0.897919 0.027052 O\n0.385798 0.881362 0.513221 O\n0.890241 0.382015 0.019390 O\n0.884242 0.380481 0.510012 O\n0.909844 0.880934 0.030003 O\n0.882578 0.879383 0.508082 O\n0.103011 0.103939 0.135541 O\n0.074664 0.093435 0.632883 O\n0.087414 0.617689 0.134689 O\n0.078629 0.596796 0.629291 O\n0.600322 0.103321 0.135013 O\n0.577701 0.093465 0.631885 O\n0.596074 0.598253 0.133490 O\n0.579396 0.595299 0.629072 O\n0.451381 0.400567 0.366109 O\n0.443464 0.404296 0.868527 O\n0.442064 0.904946 0.365414 O\n0.448973 0.898766 0.873037 O\n0.952174 0.398623 0.368127 O\n0.951049 0.402229 0.870767 O\n0.953333 0.904376 0.366819 O\n0.957945 0.895935 0.875065 O\n0.341995 0.261190 0.131471 O\n0.331482 0.287609 0.633059 O\n0.350475 0.757648 0.130956 O\n0.334131 0.779808 0.630582 O\n0.831361 0.266546 0.130725 O\n0.831398 0.286788 0.633527 O\n0.846406 0.776398 0.132941 O\n0.835727 0.781510 0.630220 O\n0.183784 0.204249 0.363231 O\n0.192149 0.217806 0.871624 O\n0.196031 0.716104 0.366320 O\n0.198514 0.724265 0.874905 O\n0.678867 0.209928 0.363404 O\n0.701631 0.211250 0.868321 O\n0.678507 0.711827 0.362750 O\n0.707119 0.723431 0.873809 O\n0.407723 0.076175 0.235973 O\n0.425925 0.082921 0.750196 O\n0.407513 0.579519 0.234889 O\n0.424305 0.564031 0.750060 O\n0.909219 0.084075 0.235291 O\n0.922892 0.082677 0.751324 O\n0.927900 0.579130 0.248626 O\n0.922469 0.563551 0.751468 O\n0.169432 0.436808 0.248235 O\n0.174571 0.418574 0.750617 O\n0.152294 0.920255 0.237039 O\n0.172551 0.937917 0.752022 O\n0.671015 0.438992 0.248705 O\n0.675683 0.416728 0.751443 O\n0.670812 0.939104 0.249460 O\n0.673121 0.934198 0.750993 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O",
"density": 3.883312670655332,
"density_atomic": 0.07909954912773119,
"volume": 1820.4907814008718,
"volume_molar": 7.613369262415583,
"formula_full": "Ca28 Mg4 Mn32 O80",
"formula_reduced": "Ca7MgMn8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1115.7355768,
"energy_per_atom": -7.7481637277777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1007.3995768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 128.0017432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.649000Z",
"spacegroup": 1
},
{
"id": "mp-1099661",
"created_at": "2022-09-04T14:46:57.477948Z",
"structure_string": "Sr28 Ca4 Mn12 Fe20 O80\n1.0\n0.019740 -0.012349 11.183617\n11.342171 0.005129 0.020658\n-5.674028 15.862299 -5.619250\nSr Ca Mn Fe O\n28 4 12 20 80\ndirect\n0.306995 0.059308 0.608093 Sr\n0.307342 0.559230 0.608225 Sr\n0.807224 0.059528 0.608236 Sr\n0.805615 0.563991 0.108755 Sr\n0.807121 0.559194 0.608453 Sr\n0.196572 0.436045 0.390135 Sr\n0.198977 0.441725 0.892758 Sr\n0.198062 0.938074 0.389416 Sr\n0.199146 0.941074 0.892764 Sr\n0.698282 0.438267 0.391649 Sr\n0.699491 0.441788 0.892518 Sr\n0.697900 0.939698 0.390237 Sr\n0.699820 0.940754 0.892935 Sr\n0.057189 0.295212 0.109914 Sr\n0.056819 0.298570 0.607862 Sr\n0.057430 0.799285 0.608433 Sr\n0.556641 0.295714 0.108928 Sr\n0.557283 0.298887 0.608078 Sr\n0.557220 0.799918 0.110128 Sr\n0.557174 0.799170 0.608100 Sr\n0.446138 0.199621 0.388530 Sr\n0.448539 0.200872 0.892452 Sr\n0.445324 0.700513 0.388371 Sr\n0.448933 0.701883 0.892683 Sr\n0.946958 0.198548 0.387784 Sr\n0.949641 0.200831 0.892768 Sr\n0.946578 0.703476 0.390551 Sr\n0.949624 0.702320 0.892981 Sr\n0.302598 0.062690 0.105220 Ca\n0.303527 0.564137 0.105366 Ca\n0.806303 0.062341 0.106351 Ca\n0.057337 0.790694 0.105725 Ca\n0.111296 0.097460 0.750800 Mn\n0.110883 0.597454 0.750727 Mn\n0.608272 0.094115 0.247955 Mn\n0.611163 0.096924 0.750579 Mn\n0.611254 0.597648 0.750702 Mn\n0.358959 0.401075 0.247741 Mn\n0.360964 0.403368 0.750640 Mn\n0.355158 0.903673 0.246287 Mn\n0.361367 0.903414 0.750710 Mn\n0.861311 0.403534 0.750773 Mn\n0.860762 0.902540 0.248123 Mn\n0.861552 0.903250 0.750850 Mn\n0.007319 0.001723 0.005070 Fe\n0.003591 0.000378 0.499241 Fe\n0.006035 0.501842 0.002537 Fe\n0.004083 0.499549 0.500006 Fe\n0.505695 0.001268 0.003437 Fe\n0.503187 0.000182 0.499370 Fe\n0.504494 0.501595 0.001888 Fe\n0.503405 0.500440 0.499712 Fe\n0.255153 0.251962 0.002888 Fe\n0.254250 0.249850 0.500176 Fe\n0.255393 0.752514 0.004070 Fe\n0.254090 0.750214 0.500157 Fe\n0.754663 0.249468 0.001068 Fe\n0.752932 0.249173 0.499170 Fe\n0.756708 0.753438 0.003813 Fe\n0.753874 0.750635 0.500431 Fe\n0.106365 0.084977 0.245929 Fe\n0.109205 0.589743 0.248922 Fe\n0.605491 0.590021 0.247870 Fe\n0.857579 0.407082 0.249233 Fe\n0.124820 0.122912 0.492703 O\n0.126561 0.121952 0.993979 O\n0.123584 0.621885 0.491709 O\n0.126175 0.624023 0.995771 O\n0.624342 0.122875 0.493710 O\n0.627038 0.122811 0.995483 O\n0.624514 0.622898 0.492401 O\n0.624715 0.622992 0.992694 O\n0.135973 0.383039 0.011861 O\n0.131613 0.376903 0.506298 O\n0.134791 0.880380 0.013449 O\n0.130953 0.876857 0.505610 O\n0.632417 0.377733 0.008972 O\n0.630780 0.377669 0.505955 O\n0.635166 0.880925 0.009172 O\n0.630345 0.876754 0.505256 O\n0.374117 0.121161 0.492732 O\n0.375507 0.121760 0.995531 O\n0.373969 0.621103 0.492412 O\n0.374727 0.621106 0.995636 O\n0.874776 0.121333 0.493565 O\n0.875292 0.119828 0.995322 O\n0.873808 0.620007 0.491421 O\n0.878435 0.623831 0.995996 O\n0.382032 0.384171 0.011337 O\n0.381375 0.378960 0.506112 O\n0.380630 0.883111 0.010021 O\n0.381538 0.879075 0.506348 O\n0.883150 0.380749 0.009650 O\n0.880724 0.378762 0.505525 O\n0.886394 0.883189 0.013416 O\n0.881641 0.879126 0.506756 O\n0.090511 0.096096 0.139550 O\n0.076131 0.085702 0.636319 O\n0.085812 0.602920 0.141708 O\n0.075172 0.585669 0.635806 O\n0.580347 0.085380 0.135693 O\n0.575525 0.085542 0.636201 O\n0.584770 0.596411 0.139900 O\n0.575482 0.585998 0.636008 O\n0.439295 0.416792 0.362517 O\n0.439140 0.413992 0.864825 O\n0.436223 0.917824 0.361910 O\n0.439747 0.914606 0.864731 O\n0.940055 0.404286 0.359401 O\n0.940407 0.414759 0.865195 O\n0.940058 0.916810 0.363559 O\n0.940155 0.913624 0.864806 O\n0.325535 0.290913 0.136766 O\n0.325981 0.300466 0.636206 O\n0.326136 0.790558 0.136087 O\n0.325307 0.800219 0.635883 O\n0.831057 0.286981 0.141679 O\n0.825742 0.301089 0.636367 O\n0.827728 0.797536 0.135710 O\n0.825592 0.800159 0.635921 O\n0.190923 0.198622 0.357099 O\n0.189899 0.200870 0.865116 O\n0.190947 0.703953 0.358828 O\n0.189050 0.700152 0.864860 O\n0.685489 0.198012 0.363034 O\n0.690261 0.199927 0.865061 O\n0.688233 0.703773 0.358045 O\n0.691189 0.700677 0.864526 O\n0.430915 0.059985 0.240996 O\n0.441707 0.062138 0.750476 O\n0.432131 0.556154 0.241424 O\n0.441975 0.562183 0.750710 O\n0.934060 0.060408 0.241940 O\n0.941783 0.062072 0.750567 O\n0.936272 0.559127 0.248588 O\n0.941750 0.562206 0.750683 O\n0.183347 0.436223 0.249448 O\n0.191703 0.438294 0.750327 O\n0.175176 0.926297 0.242218 O\n0.191921 0.938241 0.750631 O\n0.685464 0.437959 0.249744 O\n0.691824 0.438115 0.750383 O\n0.689957 0.938374 0.249992 O\n0.691960 0.938158 0.750472 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.680277331020561,
"density_atomic": 0.0715844567872741,
"volume": 2011.6098726280977,
"volume_molar": 8.41263736609172,
"formula_full": "Sr28 Ca4 Mn12 Fe20 O80",
"formula_reduced": "Sr7CaMn3(FeO4)5",
"formula_anonymous": "AB3C5D7E20",
"energy": -1078.3101438899998,
"energy_per_atom": -7.4882648881249985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -958.21414389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 147.5949602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.717000Z",
"spacegroup": 1
}
]
}