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{
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{
"id": "mp-1247593",
"created_at": "2022-09-04T14:43:19.692332Z",
"structure_string": "Ca32 Mn24 Al8 O80\n1.0\n10.952917 0.010430 -0.048160\n0.017356 15.441931 0.010830\n-0.045705 0.008970 10.866223\nCa Mn Al O\n32 24 8 80\ndirect\n0.020384 0.128323 0.483782 Ca\n0.025080 0.123059 0.000348 Ca\n-0.000424 0.607818 0.517758 Ca\n0.018952 0.610602 0.977649 Ca\n0.507736 0.126365 0.512498 Ca\n0.522058 0.118007 0.975298 Ca\n0.531319 0.622321 0.494793 Ca\n0.544062 0.627963 0.002353 Ca\n0.490556 0.363191 0.012514 Ca\n0.472074 0.386209 0.507204 Ca\n0.500272 0.872364 0.986086 Ca\n0.489305 0.871401 0.498662 Ca\n0.971149 0.381539 0.001750 Ca\n0.987275 0.382013 0.507054 Ca\n0.985744 0.869633 0.005641 Ca\n0.961990 0.881331 0.521456 Ca\n0.255976 0.393108 0.262705 Ca\n0.243296 0.385353 0.750969 Ca\n0.230221 0.897994 0.255483 Ca\n0.245355 0.886973 0.784575 Ca\n0.737811 0.391029 0.249227 Ca\n0.713182 0.385146 0.753400 Ca\n0.736815 0.865779 0.240819 Ca\n0.721365 0.873920 0.745998 Ca\n0.263327 0.125837 0.270316 Ca\n0.279426 0.124123 0.748714 Ca\n0.277154 0.617789 0.262398 Ca\n0.250259 0.617349 0.732072 Ca\n0.734348 0.112948 0.238779 Ca\n0.711855 0.111407 0.731246 Ca\n0.764529 0.619273 0.256145 Ca\n0.776806 0.622495 0.757904 Ca\n0.999704 0.009315 0.251363 Mn\n0.998907 0.997034 0.749603 Mn\n0.997351 0.485836 0.248705 Mn\n0.004612 0.494510 0.753945 Mn\n0.499803 0.503373 0.243610 Mn\n0.500414 0.503755 0.742663 Mn\n0.252817 0.998948 0.007135 Mn\n0.246780 0.503077 0.500227 Mn\n0.745055 0.995754 0.002904 Mn\n0.725572 0.000133 0.503727 Mn\n0.747792 0.499515 0.001004 Mn\n0.752427 0.494130 0.501114 Mn\n0.262376 0.738729 0.987759 Mn\n0.245388 0.758925 0.462750 Mn\n0.746836 0.242598 0.987648 Mn\n0.752604 0.250496 0.496695 Mn\n0.763240 0.749980 0.005382 Mn\n0.758603 0.747095 0.505893 Mn\n0.989029 0.251062 0.762897 Mn\n0.000220 0.765600 0.272814 Mn\n0.003266 0.750713 0.761488 Mn\n0.491670 0.251813 0.748926 Mn\n0.511666 0.747753 0.256858 Mn\n0.509335 0.744663 0.757129 Mn\n0.499735 0.980857 0.233817 Al\n0.481703 0.991165 0.747729 Al\n0.229845 0.001765 0.522113 Al\n0.233071 0.494850 0.019778 Al\n0.237531 0.257433 0.972532 Al\n0.278068 0.244387 0.482174 Al\n0.046937 0.238442 0.242532 Al\n0.523458 0.262322 0.271727 Al\n0.549624 0.230984 0.118855 O\n0.599136 0.269262 0.607947 O\n0.612087 0.775121 0.107926 O\n0.600561 0.767943 0.607275 O\n0.403745 0.219845 0.366204 O\n0.381304 0.223495 0.910184 O\n0.410677 0.726738 0.396604 O\n0.418874 0.727986 0.913250 O\n0.955579 0.141737 0.253276 O\n0.910916 0.236453 0.932584 O\n0.923469 0.729808 0.417928 O\n0.916347 0.734308 0.922945 O\n0.138406 0.230562 0.377703 O\n0.142419 0.215414 0.853544 O\n0.169782 0.749401 0.281474 O\n0.167814 0.738413 0.829060 O\n0.669485 0.240483 0.336373 O\n0.638661 0.234864 0.845026 O\n0.666315 0.732247 0.358679 O\n0.665423 0.736445 0.858993 O\n0.345725 0.262631 0.640379 O\n0.917726 0.243366 0.590319 O\n0.874019 0.767277 0.154703 O\n0.863643 0.776698 0.650465 O\n0.358135 0.487165 0.129813 O\n0.355797 0.485260 0.646311 O\n0.357389 0.018118 0.170668 O\n0.335860 0.989405 0.654623 O\n0.853017 0.493647 0.149891 O\n0.858249 0.474142 0.641838 O\n0.848419 0.987022 0.159081 O\n0.841184 0.990869 0.651977 O\n0.141473 0.028308 0.357998 O\n0.139169 0.028011 0.866693 O\n0.141358 0.508866 0.345510 O\n0.183167 0.514516 0.864797 O\n0.581134 0.031019 0.357428 O\n0.638533 0.004175 0.856189 O\n0.641562 0.516197 0.348812 O\n0.638829 0.522145 0.853040 O\n0.390621 0.009475 0.897519 O\n0.386458 0.519083 0.395068 O\n0.897372 0.513074 0.389900 O\n0.895301 0.507143 0.894923 O\n0.093765 0.485921 0.103155 O\n0.108249 0.482808 0.607840 O\n0.107661 0.996488 0.102176 O\n0.082324 0.003875 0.589579 O\n0.605202 0.481615 0.097807 O\n0.612543 0.475158 0.599513 O\n0.597327 0.983104 0.109631 O\n0.581643 0.985539 0.613820 O\n0.979957 0.340715 0.229714 O\n0.026154 0.374896 0.783640 O\n0.008724 0.891584 0.301462 O\n0.028822 0.872783 0.786736 O\n0.491771 0.374362 0.276918 O\n0.491394 0.378581 0.796829 O\n0.473722 0.872446 0.277089 O\n0.475532 0.868295 0.772395 O\n0.495211 0.125035 0.726726 O\n0.489565 0.629121 0.205453 O\n0.471671 0.627637 0.710355 O\n0.995959 0.624286 0.731775 O\n0.162236 0.216181 0.115358 O\n0.267336 0.122423 0.516228 O\n0.226875 0.627624 0.047890 O\n0.205735 0.645919 0.530539 O\n0.748739 0.120643 0.024176 O\n0.742197 0.124982 0.512032 O\n0.751450 0.629279 0.039272 O\n0.751583 0.619292 0.541537 O\n0.258838 0.361464 0.467423 O\n0.255086 0.370044 0.990591 O\n0.266956 0.890246 0.468249 O\n0.265375 0.861731 0.011496 O\n0.778367 0.369388 0.458391 O\n0.750877 0.364605 0.991871 O\n0.759393 0.884469 0.454689 O\n0.782877 0.879111 0.961112 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.701638583225598,
"density_atomic": 0.07835400965454523,
"volume": 1837.8127760772065,
"volume_molar": 7.6858105750439565,
"formula_full": "Ca32 Mn24 Al8 O80",
"formula_reduced": "Ca4Mn3AlO10",
"formula_anonymous": "AB3C4D10",
"energy": -1101.03952443,
"energy_per_atom": -7.646107808541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1006.04752443,
"band_gap": 0.1493999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.9999972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.696000Z",
"spacegroup": 1
},
{
"id": "mp-1076601",
"created_at": "2022-09-04T14:41:50.049235Z",
"structure_string": "Sr20 Ca12 Mn24 Fe8 O80\n1.0\n0.001209 -0.016945 11.043623\n11.134272 0.007488 0.001158\n-5.557359 15.972358 -5.546036\nSr Ca Mn Fe O\n20 12 24 8 80\ndirect\n0.308671 0.057011 0.609291 Sr\n0.308786 0.558120 0.609567 Sr\n0.808865 0.058185 0.609846 Sr\n0.810566 0.558292 0.611409 Sr\n0.196274 0.439740 0.386143 Sr\n0.200340 0.443563 0.893910 Sr\n0.697751 0.441101 0.386779 Sr\n0.698118 0.940945 0.386550 Sr\n0.700520 0.942461 0.893368 Sr\n0.060430 0.302292 0.610557 Sr\n0.059898 0.802434 0.610868 Sr\n0.559945 0.303520 0.610935 Sr\n0.560018 0.802152 0.610833 Sr\n0.447427 0.196991 0.386842 Sr\n0.452990 0.202050 0.893727 Sr\n0.447162 0.696431 0.386692 Sr\n0.450854 0.701668 0.894093 Sr\n0.946849 0.195060 0.385954 Sr\n0.948966 0.201152 0.893129 Sr\n0.947235 0.697281 0.386217 Sr\n0.303829 0.060906 0.104677 Ca\n0.303111 0.564614 0.104631 Ca\n0.803847 0.062006 0.103832 Ca\n0.804311 0.562631 0.103783 Ca\n0.199146 0.939179 0.392170 Ca\n0.202971 0.938843 0.898245 Ca\n0.704581 0.441178 0.898687 Ca\n0.053781 0.291465 0.105299 Ca\n0.056343 0.792733 0.106344 Ca\n0.555080 0.291224 0.104349 Ca\n0.555499 0.791941 0.104561 Ca\n0.954548 0.709307 0.899437 Ca\n0.002736 0.998958 0.497524 Mn\n0.002234 0.499496 0.498516 Mn\n0.503031 0.499434 0.498813 Mn\n0.257006 0.251124 0.003788 Mn\n0.251538 0.247626 0.496764 Mn\n0.251837 0.748718 0.497790 Mn\n0.752964 0.249946 0.498745 Mn\n0.753128 0.749074 0.499036 Mn\n0.105440 0.089367 0.243796 Mn\n0.115340 0.094862 0.756785 Mn\n0.104609 0.596729 0.242058 Mn\n0.111030 0.604281 0.756461 Mn\n0.603596 0.089986 0.242488 Mn\n0.614896 0.102687 0.752100 Mn\n0.604778 0.591541 0.242230 Mn\n0.617022 0.597079 0.756061 Mn\n0.352508 0.402360 0.240879 Mn\n0.365729 0.405769 0.754081 Mn\n0.352384 0.901857 0.246546 Mn\n0.361480 0.905979 0.755867 Mn\n0.855482 0.401595 0.242609 Mn\n0.861428 0.411082 0.758410 Mn\n0.857589 0.899361 0.241998 Mn\n0.868509 0.901104 0.754810 Mn\n0.008480 0.001015 0.003729 Fe\n0.006830 0.501764 0.002865 Fe\n0.506917 0.001779 0.004419 Fe\n0.502066 0.999569 0.497840 Fe\n0.507999 0.501739 0.004615 Fe\n0.256832 0.753502 0.004717 Fe\n0.758374 0.253516 0.005090 Fe\n0.758528 0.750937 0.003073 Fe\n0.125170 0.118477 0.491803 O\n0.130958 0.123010 0.994738 O\n0.125694 0.623865 0.494700 O\n0.124396 0.625724 0.993544 O\n0.626046 0.124917 0.496581 O\n0.627836 0.125147 0.997641 O\n0.624294 0.622976 0.495311 O\n0.629472 0.619854 0.993849 O\n0.138903 0.378859 0.015558 O\n0.129133 0.373612 0.501807 O\n0.136772 0.881045 0.013098 O\n0.128273 0.875782 0.498885 O\n0.636276 0.381036 0.014564 O\n0.627567 0.375285 0.500460 O\n0.636472 0.879775 0.015540 O\n0.628228 0.874618 0.500937 O\n0.370885 0.118875 0.491416 O\n0.372825 0.121049 0.994678 O\n0.375306 0.622024 0.495303 O\n0.378179 0.623176 0.998914 O\n0.876698 0.123078 0.496915 O\n0.879462 0.122029 0.996282 O\n0.874186 0.623672 0.495181 O\n0.875490 0.618884 0.989906 O\n0.385227 0.381231 0.014613 O\n0.379049 0.375889 0.501229 O\n0.385717 0.885234 0.015285 O\n0.375617 0.875421 0.499058 O\n0.885715 0.385333 0.014031 O\n0.877167 0.374774 0.500876 O\n0.888764 0.882352 0.014259 O\n0.878351 0.876892 0.500997 O\n0.088781 0.092633 0.135019 O\n0.082160 0.079321 0.643148 O\n0.083082 0.595333 0.132229 O\n0.071051 0.581361 0.641323 O\n0.580187 0.096000 0.133749 O\n0.571573 0.077772 0.633598 O\n0.583265 0.595421 0.133448 O\n0.580985 0.578026 0.641761 O\n0.429932 0.420647 0.354322 O\n0.444745 0.418818 0.869132 O\n0.436705 0.925031 0.362465 O\n0.444604 0.919705 0.870973 O\n0.931315 0.422617 0.356966 O\n0.946668 0.414002 0.869986 O\n0.934229 0.922526 0.356741 O\n0.950260 0.911465 0.870213 O\n0.329963 0.288104 0.131307 O\n0.326444 0.307186 0.640216 O\n0.325539 0.791616 0.136657 O\n0.322213 0.809704 0.641157 O\n0.835867 0.288369 0.134190 O\n0.826096 0.316397 0.643850 O\n0.836697 0.786143 0.133394 O\n0.826119 0.807493 0.639594 O\n0.180777 0.189059 0.356937 O\n0.194106 0.205334 0.871543 O\n0.181301 0.693031 0.356196 O\n0.196091 0.709600 0.870121 O\n0.680715 0.183242 0.356639 O\n0.691670 0.208780 0.868032 O\n0.681137 0.685141 0.356405 O\n0.697194 0.705139 0.868479 O\n0.426550 0.062037 0.238660 O\n0.439197 0.065206 0.753170 O\n0.427316 0.565005 0.237226 O\n0.442534 0.569718 0.753283 O\n0.927848 0.064583 0.237009 O\n0.940258 0.067622 0.753036 O\n0.928822 0.564712 0.237585 O\n0.938734 0.579279 0.762970 O\n0.177644 0.426458 0.238179 O\n0.192683 0.441735 0.754340 O\n0.176676 0.920065 0.246958 O\n0.186912 0.929171 0.761822 O\n0.677977 0.423339 0.237429 O\n0.687538 0.428705 0.761698 O\n0.680047 0.923253 0.237424 O\n0.694630 0.939892 0.754232 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.464285741915933,
"density_atomic": 0.07334150670007232,
"volume": 1963.4175309335171,
"volume_molar": 8.2110949596759,
"formula_full": "Sr20 Ca12 Mn24 Fe8 O80",
"formula_reduced": "Sr5Ca3Mn6(FeO10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1100.52676908,
"energy_per_atom": -7.642547007499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -987.48676908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 135.6972568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.993000Z",
"spacegroup": 1
},
{
"id": "mp-1202054",
"created_at": "2022-09-04T14:42:45.280094Z",
"structure_string": "Co4 B40 H92 C52\n1.0\n10.459265 0.000000 -2.183809\n0.000000 10.610112 0.000000\n0.102787 0.000000 17.673959\nCo B H C\n4 40 92 52\ndirect\n0.772412 0.165196 0.591514 Co\n0.227588 0.665196 0.908486 Co\n0.227588 0.834804 0.408486 Co\n0.772412 0.334804 0.091514 Co\n0.830992 0.211402 0.715236 B\n0.169008 0.711402 0.784764 B\n0.169008 0.788598 0.284764 B\n0.830992 0.288598 0.215236 B\n0.609138 0.100811 0.641922 B\n0.390862 0.600811 0.858078 B\n0.390862 0.899189 0.358078 B\n0.609138 0.399189 0.141922 B\n0.657170 0.209472 0.737077 B\n0.342830 0.709472 0.762923 B\n0.342830 0.790528 0.262923 B\n0.657170 0.290528 0.237077 B\n0.816157 0.341070 0.648656 B\n0.183843 0.841070 0.851344 B\n0.183843 0.658930 0.351344 B\n0.816157 0.158930 0.148656 B\n0.572287 0.222982 0.569655 B\n0.427713 0.722982 0.930345 B\n0.427713 0.777018 0.430345 B\n0.572287 0.277018 0.069655 B\n0.514762 0.234695 0.656690 B\n0.485238 0.734695 0.843310 B\n0.485238 0.765305 0.343310 B\n0.514762 0.265305 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{
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{
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H\n0.356145 0.096002 0.917959 H\n0.455787 0.777075 0.917573 H\n0.856145 0.903998 0.582041 H\n0.066824 0.981909 0.396197 H\n0.933586 0.853829 0.457967 H\n0.566414 0.353829 0.542033 H\n0.933586 0.353829 0.042033 H\n0.643855 0.403998 0.417959 H\n0.066824 0.481909 0.103803 H\n0.066414 0.646171 0.957967 H\n0.532767 0.098319 0.459701 H\n0.467233 0.901681 0.540299 H\n0.102727 0.086481 0.759482 C\n0.897273 0.413519 0.259482 C\n0.977399 0.155797 0.765263 C\n0.102727 0.586480 0.740518 C\n0.602727 0.413519 0.759482 C\n0.602727 0.913520 0.740518 C\n0.022601 0.344203 0.265263 C\n0.397273 0.086481 0.259482 C\n0.522601 0.155797 0.265263 C\n0.522601 0.655797 0.234737 C\n0.477399 0.844203 0.734737 C\n0.977399 0.655797 0.734737 C\n0.022601 0.844203 0.234737 C\n0.477399 0.344203 0.765263 C\n0.897273 0.913520 0.240518 C\n0.397273 0.586480 0.240518 C\n0.989119 0.261175 0.762945 O\n0.945298 0.365751 0.451361 O\n0.010881 0.738825 0.237055 O\n0.873491 0.100768 0.770301 O\n0.589426 0.942229 0.125901 O\n0.779484 0.342830 0.999849 O\n0.978545 0.644562 0.933657 O\n0.168142 0.965793 0.020382 O\n0.554702 0.865751 0.548639 O\n0.989119 0.761175 0.737055 O\n0.793794 0.359107 0.251435 O\n0.054702 0.634249 0.548639 O\n0.206206 0.640893 0.748565 O\n0.510881 0.761175 0.237055 O\n0.910574 0.442229 0.874099 O\n0.978545 0.144562 0.566343 O\n0.445298 0.134249 0.451361 O\n0.010881 0.238825 0.262945 O\n0.331858 0.465793 0.979618 O\n0.589426 0.442229 0.374099 O\n0.873491 0.600768 0.729699 O\n0.831858 0.034207 0.979618 O\n0.489119 0.738825 0.737055 O\n0.100711 0.138488 0.108858 O\n0.626509 0.100768 0.270301 O\n0.373491 0.899232 0.729699 O\n0.478545 0.355438 0.566343 O\n0.779484 0.842830 0.500151 O\n0.668142 0.534207 0.020382 O\n0.478545 0.855438 0.933657 O\n0.910574 0.942229 0.625901 O\n0.899289 0.361512 0.608858 O\n0.831858 0.534207 0.520382 O\n0.720516 0.342830 0.499849 O\n0.706206 0.359107 0.751435 O\n0.293794 0.640893 0.248565 O\n0.220516 0.157170 0.499849 O\n0.600711 0.861512 0.391142 O\n0.089426 0.057771 0.374099 O\n0.521455 0.144562 0.066343 O\n0.592116 0.519618 0.761185 O\n0.899289 0.861512 0.891142 O\n0.293794 0.140893 0.251435 O\n0.489119 0.238825 0.762945 O\n0.907884 0.019618 0.238815 O\n0.410574 0.557771 0.625901 O\n0.021455 0.355438 0.066343 O\n0.279484 0.657170 0.500151 O\n0.220516 0.657170 0.000151 O\n0.626509 0.600768 0.229699 O\n0.720516 0.842830 0.000151 O\n0.907884 0.519618 0.261185 O\n0.092116 0.480382 0.738815 O\n0.554702 0.365751 0.951361 O\n0.100711 0.638488 0.391142 O\n0.592116 0.019618 0.738815 O\n0.021455 0.855438 0.433657 O\n0.668142 0.034207 0.479618 O\n0.092116 0.980382 0.761185 O\n0.407884 0.980382 0.261185 O\n0.168142 0.465793 0.479618 O\n0.054702 0.134249 0.951361 O\n0.206206 0.140893 0.751435 O\n0.521455 0.644562 0.433657 O\n0.510881 0.261175 0.262945 O\n0.089426 0.557771 0.125901 O\n0.945298 0.865751 0.048639 O\n0.331858 0.965793 0.520382 O\n0.126509 0.399232 0.270301 O\n0.399289 0.138488 0.608858 O\n0.126509 0.899232 0.229699 O\n0.399289 0.638488 0.891142 O\n0.410574 0.057771 0.874099 O\n0.706206 0.859107 0.748565 O\n0.279484 0.157170 0.999849 O\n0.407884 0.480382 0.238815 O\n0.600711 0.361512 0.108858 O\n0.373491 0.399232 0.770301 O\n0.793794 0.859107 0.248565 O\n0.445298 0.634249 0.048639 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Fe",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-K-O-P",
"density": 2.3875175658889107,
"density_atomic": 0.08527604992031518,
"volume": 1970.0724899545053,
"volume_molar": 7.061936810660545,
"formula_full": "K16 Fe8 P8 H40 C16 O80",
"formula_reduced": "K2FePH5(CO5)2",
"formula_anonymous": "ABC2D2E5F10",
"energy": -1097.80945402,
"energy_per_atom": -6.534580083452381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1024.80145402,
"band_gap": 2.5254,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0041853,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.607000Z",
"spacegroup": 61
}
]
}