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{
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{
"id": "mp-1244915",
"created_at": "2022-09-04T14:43:12.715219Z",
"structure_string": "Cr8 Fe24 O48\n1.0\n10.358463 -0.712651 0.330653\n-0.702586 10.517107 0.304298\n0.335140 0.344428 9.767654\nCr Fe O\n8 24 48\ndirect\n0.615073 0.577800 0.596093 Cr\n0.404052 0.820586 0.136482 Cr\n0.474923 0.783394 0.713995 Cr\n0.897438 0.460831 0.617412 Cr\n0.830079 0.223839 0.484148 Cr\n0.465473 0.500035 0.160515 Cr\n0.796506 0.944026 0.554786 Cr\n0.981030 0.496654 0.944235 Cr\n0.113033 0.775953 0.376578 Fe\n0.301410 0.161382 0.850424 Fe\n0.561496 0.097158 0.022975 Fe\n0.335370 0.372908 0.435544 Fe\n0.871471 0.885334 0.261911 Fe\n0.597564 0.231787 0.687867 Fe\n0.358933 0.025215 0.353277 Fe\n0.894820 0.793630 0.862773 Fe\n0.679098 0.808534 0.056384 Fe\n0.086871 0.735808 0.066607 Fe\n0.712703 0.443373 0.362542 Fe\n0.025638 0.075175 0.687085 Fe\n0.110909 0.126405 0.353211 Fe\n0.538718 0.713606 0.348859 Fe\n0.392203 0.485470 0.791936 Fe\n0.881435 0.277186 0.856107 Fe\n0.894918 0.199977 0.167795 Fe\n0.033011 0.022570 0.004956 Fe\n0.660900 0.521225 0.877953 Fe\n0.181304 0.306149 0.053912 Fe\n0.200918 0.871421 0.727995 Fe\n0.126057 0.472506 0.271994 Fe\n0.267092 0.624084 0.576179 Fe\n0.630976 0.146571 0.298988 Fe\n0.807495 0.289834 0.671190 O\n0.863485 0.896370 0.020594 O\n0.291600 0.422027 0.167202 O\n0.156086 0.762986 0.579125 O\n0.469466 0.105594 0.198415 O\n0.560358 0.415464 0.714087 O\n0.784698 0.078944 0.372898 O\n0.150416 0.588491 0.410138 O\n0.203843 0.129507 0.027809 O\n0.486821 0.476599 0.973880 O\n0.513252 0.680578 0.130562 O\n0.271919 0.336428 0.872278 O\n0.415655 0.543583 0.336004 O\n0.651134 0.265286 0.450501 O\n0.660118 0.044071 0.636433 O\n0.959396 0.124160 0.856433 O\n0.992010 0.045432 0.200683 O\n0.292047 0.190812 0.397395 O\n0.646102 0.909303 0.692678 O\n0.422389 0.855758 0.326039 O\n0.005964 0.434419 0.752251 O\n0.201025 0.069822 0.716507 O\n0.688266 0.832843 0.248770 O\n0.543309 0.912404 0.007480 O\n0.567374 0.640749 0.769607 O\n0.797236 0.420687 0.927098 O\n0.315396 0.652610 0.770470 O\n0.892775 0.410314 0.436655 O\n0.723899 0.162533 0.085775 O\n0.588341 0.422128 0.207839 O\n0.064990 0.545071 0.109535 O\n0.011827 0.674124 0.890223 O\n0.997575 0.154540 0.515287 O\n0.998398 0.317104 0.007678 O\n0.475058 0.694826 0.543669 O\n0.793958 0.571882 0.656452 O\n0.674073 0.609951 0.408110 O\n0.071851 0.287514 0.253755 O\n0.313852 0.454357 0.607879 O\n0.919012 0.910063 0.702696 O\n0.121807 0.889712 0.925799 O\n0.743178 0.682481 0.945549 O\n0.484713 0.156733 0.859820 O\n0.375393 0.916845 0.684972 O\n0.178748 0.961767 0.365988 O\n0.904891 0.859224 0.447090 O\n0.984990 0.757192 0.232597 O\n0.228337 0.773451 0.178358 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 3.9662655325851626,
"density_atomic": 0.07569992896663051,
"volume": 1056.8041620655288,
"volume_molar": 7.955279274640584,
"formula_full": "Cr8 Fe24 O48",
"formula_reduced": "Cr(FeO2)3",
"formula_anonymous": "AB3C6",
"energy": -610.67490812,
"energy_per_atom": -7.6334363515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.81090812,
"band_gap": 0.5778999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 136.000157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.186000Z",
"spacegroup": 1
},
{
"id": "mp-1245073",
"created_at": "2022-09-04T14:44:09.354484Z",
"structure_string": "Cr8 Fe24 O48\n1.0\n10.439917 0.023435 -0.215887\n0.018306 10.418416 -0.264714\n-0.260362 -0.256246 9.380071\nCr Fe O\n8 24 48\ndirect\n0.580898 0.340821 0.695802 Cr\n0.476414 0.493558 0.387723 Cr\n0.613638 0.730386 0.880662 Cr\n0.960534 0.698321 0.455498 Cr\n0.787745 0.442767 0.423629 Cr\n0.510750 0.379580 0.099797 Cr\n0.927903 0.025712 0.552325 Cr\n0.048639 0.542187 0.702673 Cr\n0.195944 0.894304 0.369874 Fe\n0.207153 0.348672 0.071291 Fe\n0.548130 0.046790 0.051203 Fe\n0.384110 0.158721 0.284151 Fe\n0.802330 0.991218 0.065065 Fe\n0.389713 0.073461 0.608557 Fe\n0.436223 0.812857 0.544387 Fe\n0.655499 0.012060 0.724067 Fe\n0.487385 0.794246 0.142389 Fe\n0.078978 0.764173 0.008361 Fe\n0.707491 0.614703 0.220019 Fe\n0.259724 0.308659 0.616438 Fe\n0.040890 0.172688 0.285613 Fe\n0.707307 0.678797 0.599487 Fe\n0.385420 0.538846 0.838092 Fe\n0.958487 0.254568 0.842662 Fe\n0.815327 0.278035 0.152064 Fe\n0.192808 0.061495 0.871298 Fe\n0.752635 0.484650 0.895797 Fe\n0.078641 0.446623 0.357657 Fe\n0.919012 0.831050 0.792403 Fe\n0.279284 0.632156 0.247185 Fe\n0.232171 0.759775 0.712489 Fe\n0.640273 0.954697 0.375526 Fe\n0.954169 0.406444 0.746831 O\n0.614787 0.877335 0.008194 O\n0.457879 0.199380 0.087871 O\n0.941384 0.853026 0.587597 O\n0.406225 0.962363 0.134518 O\n0.549881 0.172229 0.686969 O\n0.929273 0.314364 0.353786 O\n0.365131 0.785976 0.337017 O\n0.280568 0.167777 0.739523 O\n0.713147 0.081137 0.912945 O\n0.349971 0.418765 0.989326 O\n0.588710 0.393146 0.900209 O\n0.316935 0.538837 0.417067 O\n0.482405 0.039074 0.415978 O\n0.266518 0.904911 0.574506 O\n0.756344 0.036260 0.536366 O\n0.928921 0.124622 0.128811 O\n0.203952 0.219946 0.216348 O\n0.738727 0.822367 0.761927 O\n0.614815 0.816509 0.515407 O\n0.109683 0.672191 0.573181 O\n0.204725 0.584074 0.814337 O\n0.656620 0.789730 0.254427 O\n0.472204 0.571633 0.207841 O\n0.650308 0.575205 0.744315 O\n0.850411 0.347138 0.966619 O\n0.399555 0.688975 0.681953 O\n0.694091 0.349448 0.564504 O\n0.688778 0.055016 0.213149 O\n0.461955 0.339559 0.300413 O\n0.149062 0.499163 0.177692 O\n0.980314 0.667372 0.847260 O\n0.036249 0.021635 0.400017 O\n0.115565 0.234402 0.940279 O\n0.643819 0.567575 0.431718 O\n0.874592 0.583462 0.576400 O\n0.414950 0.411239 0.670486 O\n0.694246 0.414443 0.214240 O\n0.297256 0.186415 0.467746 O\n0.974016 0.092459 0.725182 O\n0.164936 0.868865 0.871143 O\n0.725368 0.632005 0.016980 O\n0.487828 0.941318 0.717776 O\n0.455107 0.679640 0.966371 O\n0.124531 0.416112 0.560547 O\n0.884158 0.584006 0.309586 O\n0.932345 0.877607 0.995499 O\n0.139271 0.767034 0.201354 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.1136099024874415,
"density_atomic": 0.0785121356239002,
"volume": 1018.9507566477005,
"volume_molar": 7.670331105051197,
"formula_full": "Cr8 Fe24 O48",
"formula_reduced": "Cr(FeO2)3",
"formula_anonymous": "AB3C6",
"energy": -636.95684406,
"energy_per_atom": -7.96196055075,
"energy_above_hull": null,
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"energy_uncorrected": -533.84484406,
"band_gap": 0.5254999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 135.9999589,
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"updated_at": "2021-11-28T01:36:39.497000Z",
"spacegroup": 1
},
{
"id": "mp-1217798",
"created_at": "2022-09-04T14:41:48.044035Z",
"structure_string": "Th6 Fe66 C8\n1.0\n0.007759 0.003813 6.511704\n-5.093855 5.045057 -3.258970\n-15.283658 -15.156644 3.228829\nTh Fe C\n6 66 8\ndirect\n0.954914 0.742628 0.083480 Th\n0.293350 0.747704 0.416041 Th\n0.626418 0.747598 0.749187 Th\n0.378419 0.257372 0.249853 Th\n0.706915 0.252402 0.584146 Th\n0.039984 0.252296 0.917293 Th\n0.500733 0.500073 0.000117 Fe\n0.832600 0.499927 0.333216 Fe\n0.166667 0.500000 0.666667 Fe\n0.166667 0.500000 0.166667 Fe\n0.499941 0.500034 0.499905 Fe\n0.833392 0.499966 0.833428 Fe\n0.501066 0.001085 0.000250 Fe\n0.832267 0.998915 0.333083 Fe\n0.166667 0.000000 0.666667 Fe\n0.666667 0.000000 0.166667 Fe\n0.999893 0.000089 0.499883 Fe\n0.333440 0.999911 0.833450 Fe\n0.210894 0.574619 0.276226 Fe\n0.546474 0.577851 0.609776 Fe\n0.879986 0.578430 0.943069 Fe\n0.718386 0.333118 0.026909 Fe\n0.048035 0.328947 0.359300 Fe\n0.380146 0.329365 0.692579 Fe\n0.468268 0.424737 0.109163 Fe\n0.794551 0.422365 0.441510 Fe\n0.127749 0.422482 0.774900 Fe\n0.062816 0.823629 0.306686 Fe\n0.396039 0.824135 0.640697 Fe\n0.729616 0.823667 0.974134 Fe\n0.073637 0.178045 0.139873 Fe\n0.409598 0.176663 0.473046 Fe\n0.742616 0.176480 0.806457 Fe\n0.904961 0.915678 0.224422 Fe\n0.237954 0.919690 0.558842 Fe\n0.571256 0.919083 0.892366 Fe\n0.552127 0.667520 0.193400 Fe\n0.881690 0.672204 0.528221 Fe\n0.215130 0.672236 0.861379 Fe\n0.822292 0.084161 0.057951 Fe\n0.156410 0.083518 0.390725 Fe\n0.489650 0.083881 0.724235 Fe\n0.122439 0.425381 0.057107 Fe\n0.453348 0.421570 0.390265 Fe\n0.786859 0.422149 0.723557 Fe\n0.614948 0.666882 0.306425 Fe\n0.953187 0.670635 0.640754 Fe\n0.285298 0.671053 0.974033 Fe\n0.865065 0.575263 0.224170 Fe\n0.205584 0.577518 0.558433 Fe\n0.538783 0.577635 0.891824 Fe\n0.270518 0.176371 0.026648 Fe\n0.603717 0.176333 0.359199 Fe\n0.937294 0.175865 0.692636 Fe\n0.259696 0.821955 0.193460 Fe\n0.590718 0.823520 0.526877 Fe\n0.923735 0.823337 0.860287 Fe\n0.428372 0.084322 0.108911 Fe\n0.762078 0.080917 0.440968 Fe\n0.095379 0.080310 0.774491 Fe\n0.781205 0.332480 0.139933 Fe\n0.118203 0.327764 0.471954 Fe\n0.451644 0.327796 0.805113 Fe\n0.511041 0.915839 0.275382 Fe\n0.843683 0.916119 0.609098 Fe\n0.176924 0.916482 0.942609 Fe\n0.876916 0.253229 0.249956 Fe\n0.211785 0.251667 0.583885 Fe\n0.544374 0.251402 0.917264 Fe\n0.456417 0.746771 0.083377 Fe\n0.788960 0.748598 0.416070 Fe\n0.121548 0.748333 0.749448 Fe\n0.999593 0.499733 0.499952 C\n0.333740 0.500267 0.833381 C\n0.999498 0.999431 0.000381 C\n0.333835 0.000569 0.332952 C\n0.666667 0.000000 0.666667 C\n0.166667 0.000000 0.166667 C\n0.500144 0.999973 0.499932 C\n0.833189 0.000027 0.833401 C\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Th",
"Fe",
"C"
],
"chemical_system": "C-Fe-Th",
"density": 8.55043389454865,
"density_atomic": 0.07961512319926325,
"volume": 1004.8342172350028,
"volume_molar": 7.564066370817007,
"formula_full": "Th6 Fe66 C8",
"formula_reduced": "Th3Fe33C4",
"formula_anonymous": "A3B4C33",
"energy": -680.1003771,
"energy_per_atom": -8.501254713749999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:24.328000Z",
"spacegroup": 2
},
{
"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",
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{
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"structure_string": "Sr16 Ca16 Mn24 Fe8 O80\n1.0\n-0.000685 -0.010189 11.000553\n11.107525 -0.002078 -0.000431\n-5.556019 15.884647 -5.514081\nSr Ca Mn Fe O\n16 16 24 8 80\ndirect\n0.309959 0.559074 0.611469 Sr\n0.807840 0.056929 0.609356 Sr\n0.810654 0.558200 0.611188 Sr\n0.196045 0.439841 0.386023 Sr\n0.200352 0.443646 0.893448 Sr\n0.697072 0.440106 0.386011 Sr\n0.698732 0.938418 0.386316 Sr\n0.700747 0.941861 0.892871 Sr\n0.060378 0.300693 0.610519 Sr\n0.060155 0.802860 0.610522 Sr\n0.559306 0.303055 0.610780 Sr\n0.559349 0.801480 0.610290 Sr\n0.446303 0.196801 0.386543 Sr\n0.451784 0.199720 0.891257 Sr\n0.947059 0.195000 0.386080 Sr\n0.948675 0.200263 0.892172 Sr\n0.304298 0.061824 0.105440 Ca\n0.306014 0.058784 0.604736 Ca\n0.306307 0.565224 0.107107 Ca\n0.803186 0.062930 0.104829 Ca\n0.806870 0.562646 0.106431 Ca\n0.199875 0.936279 0.391949 Ca\n0.202762 0.937617 0.897874 Ca\n0.703359 0.440935 0.898669 Ca\n0.053257 0.292172 0.105649 Ca\n0.055712 0.792388 0.106205 Ca\n0.553976 0.292033 0.104092 Ca\n0.554811 0.791799 0.104067 Ca\n0.448718 0.703070 0.392373 Ca\n0.450524 0.707938 0.897275 Ca\n0.950164 0.704896 0.391900 Ca\n0.951413 0.708837 0.898655 Ca\n0.004536 0.998819 0.498385 Mn\n0.001921 0.499279 0.497490 Mn\n0.501793 0.498897 0.497149 Mn\n0.257449 0.251554 0.003419 Mn\n0.252321 0.248069 0.497772 Mn\n0.252281 0.748837 0.497586 Mn\n0.752884 0.249546 0.498646 Mn\n0.752581 0.747168 0.496742 Mn\n0.106169 0.088485 0.244398 Mn\n0.118515 0.094362 0.756283 Mn\n0.105575 0.599821 0.245456 Mn\n0.114125 0.604576 0.755821 Mn\n0.604439 0.088698 0.242487 Mn\n0.608659 0.100667 0.749782 Mn\n0.605244 0.594642 0.244521 Mn\n0.613248 0.597804 0.757459 Mn\n0.353179 0.407188 0.242709 Mn\n0.365936 0.405943 0.755038 Mn\n0.353385 0.897092 0.247027 Mn\n0.360350 0.903566 0.753447 Mn\n0.855816 0.406441 0.244742 Mn\n0.860698 0.411865 0.757756 Mn\n0.858967 0.895016 0.242854 Mn\n0.867973 0.901374 0.753625 Mn\n0.008709 0.001069 0.003624 Fe\n0.006899 0.501628 0.002989 Fe\n0.506608 0.001264 0.003222 Fe\n0.501811 0.998925 0.498167 Fe\n0.507059 0.501776 0.003017 Fe\n0.257045 0.752449 0.003256 Fe\n0.757690 0.253677 0.004826 Fe\n0.757219 0.750137 0.001922 Fe\n0.128282 0.118550 0.494350 O\n0.131667 0.123630 0.995440 O\n0.121479 0.624068 0.489816 O\n0.125082 0.625323 0.993835 O\n0.625251 0.123188 0.494906 O\n0.628126 0.125697 0.997785 O\n0.620810 0.622081 0.490811 O\n0.625198 0.620735 0.990101 O\n0.139014 0.379832 0.015787 O\n0.130343 0.375041 0.503439 O\n0.136827 0.880094 0.011603 O\n0.130455 0.876564 0.499628 O\n0.637563 0.383275 0.015174 O\n0.627861 0.375931 0.501011 O\n0.634736 0.878037 0.013205 O\n0.626211 0.871185 0.498568 O\n0.370925 0.118194 0.492892 O\n0.373336 0.120881 0.994042 O\n0.375655 0.622699 0.492089 O\n0.379244 0.624391 0.995312 O\n0.877109 0.121835 0.496759 O\n0.879365 0.122222 0.996306 O\n0.874526 0.623062 0.492323 O\n0.875564 0.618724 0.990321 O\n0.384668 0.382009 0.013562 O\n0.378985 0.376612 0.502016 O\n0.385826 0.884279 0.013607 O\n0.377235 0.877513 0.502923 O\n0.884689 0.384302 0.012170 O\n0.877692 0.375219 0.501743 O\n0.889220 0.882766 0.014979 O\n0.880744 0.874487 0.500400 O\n0.090872 0.092905 0.135515 O\n0.088180 0.077908 0.642107 O\n0.078008 0.594848 0.133383 O\n0.070953 0.582575 0.640074 O\n0.580855 0.095024 0.133826 O\n0.572606 0.077276 0.632328 O\n0.577157 0.595374 0.133491 O\n0.575504 0.578931 0.642273 O\n0.428917 0.415940 0.354856 O\n0.444069 0.414390 0.868969 O\n0.434731 0.916325 0.363258 O\n0.446752 0.914825 0.868920 O\n0.930260 0.416891 0.357579 O\n0.946084 0.413660 0.869361 O\n0.937222 0.914461 0.357648 O\n0.950242 0.911487 0.869660 O\n0.332928 0.293274 0.131900 O\n0.329923 0.304564 0.640942 O\n0.326602 0.790191 0.135701 O\n0.319609 0.803770 0.638830 O\n0.838569 0.293792 0.135465 O\n0.824857 0.315454 0.642913 O\n0.833844 0.784539 0.132437 O\n0.823637 0.806451 0.637323 O\n0.180856 0.188978 0.358114 O\n0.194359 0.204827 0.872019 O\n0.190085 0.696939 0.358827 O\n0.203386 0.708836 0.869320 O\n0.682083 0.183844 0.357256 O\n0.685719 0.206366 0.866250 O\n0.690227 0.687789 0.358046 O\n0.702687 0.705786 0.868552 O\n0.427495 0.059109 0.239606 O\n0.427191 0.066516 0.744425 O\n0.428269 0.577664 0.246980 O\n0.439628 0.579820 0.761149 O\n0.928145 0.061739 0.237623 O\n0.941731 0.067154 0.751674 O\n0.929512 0.577061 0.247607 O\n0.940838 0.579030 0.762581 O\n0.176041 0.428555 0.238663 O\n0.191761 0.439291 0.753007 O\n0.177050 0.918862 0.247055 O\n0.186806 0.927314 0.761520 O\n0.676130 0.425118 0.237495 O\n0.685633 0.430303 0.761335 O\n0.681234 0.922087 0.238123 O\n0.692324 0.941775 0.753395 O\n",
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],
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{
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{
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{
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"formula_full": "Sr28 Ca4 Fe16 Co16 O80",
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"updated_at": "2021-11-28T01:36:09.801000Z",
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{
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"structure_string": "Fe32 O35\n1.0\n3.099521 0.000000 0.000000\n-1.542853 13.322440 0.000000\n-1.483260 -5.045356 17.734012\nFe O\n32 35\ndirect\n0.007942 0.013929 0.000834 Fe\n0.222089 0.301580 0.132664 Fe\n0.198160 0.387463 0.001409 Fe\n0.857124 0.428108 0.281821 Fe\n0.793037 0.598891 0.001746 Fe\n0.830613 0.513728 0.143436 Fe\n0.466913 0.647384 0.286105 Fe\n0.484534 0.543660 0.424820 Fe\n0.444700 0.726238 0.152929 Fe\n0.399224 0.800530 0.001504 Fe\n0.104930 0.645207 0.571915 Fe\n0.023477 0.916789 0.140905 Fe\n0.084092 0.743599 0.431822 Fe\n0.625347 0.113988 0.146874 Fe\n0.705881 0.855130 0.569453 Fe\n0.670688 0.931630 0.418010 Fe\n0.652989 0.014208 0.284374 Fe\n0.255377 0.229664 0.286923 Fe\n0.361167 0.883897 0.857830 Fe\n0.317292 0.057490 0.569048 Fe\n0.284042 0.143057 0.428690 Fe\n0.750116 0.772899 0.714697 Fe\n0.942501 0.169972 0.712103 Fe\n0.914415 0.272466 0.572283 Fe\n0.893530 0.349073 0.436987 Fe\n0.977953 0.091841 0.866057 Fe\n0.338519 0.973244 0.713980 Fe\n0.549236 0.369237 0.713665 Fe\n0.567660 0.287301 0.855752 Fe\n0.179161 0.488797 0.857004 Fe\n0.774661 0.686580 0.858059 Fe\n0.129017 0.563172 0.705068 Fe\n0.101275 0.145829 0.079554 O\n0.748151 0.278476 0.216249 O\n0.723601 0.368844 0.077161 O\n0.375741 0.389568 0.358981 O\n0.345290 0.478034 0.209193 O\n0.314817 0.549967 0.074035 O\n0.992146 0.509681 0.484141 O\n0.973763 0.576883 0.357356 O\n0.934317 0.658895 0.207142 O\n0.918769 0.751327 0.067327 O\n0.580287 0.691139 0.499422 O\n0.582230 0.776931 0.370203 O\n0.528651 0.959608 0.061733 O\n0.522774 0.880571 0.200332 O\n0.214036 0.804627 0.641529 O\n0.189975 0.905322 0.505145 O\n0.179555 0.998742 0.363362 O\n0.159452 0.078401 0.217670 O\n0.836923 0.935924 0.788866 O\n0.844262 0.009497 0.645700 O\n0.774316 0.184152 0.363533 O\n0.795604 0.105237 0.495373 O\n0.403044 0.208008 0.642192 O\n0.477431 0.137373 0.788015 O\n0.388565 0.288477 0.494617 O\n0.481647 0.038450 0.933977 O\n0.053048 0.412898 0.655066 O\n0.082106 0.252475 0.914123 O\n0.040708 0.328469 0.789259 O\n0.635783 0.532692 0.781606 O\n0.629840 0.609918 0.650558 O\n0.698174 0.442074 0.924212 O\n0.272226 0.720929 0.781857 O\n0.266910 0.645076 0.926992 O\n0.884474 0.849963 0.929846 O\n",
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{
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{
"id": "mp-1076614",
"created_at": "2022-09-04T14:46:09.570429Z",
"structure_string": "Sr12 Ca20 Fe20 Co12 O80\n1.0\n0.005449 -0.001501 10.808350\n11.276643 -0.003320 0.005345\n-5.645685 15.452169 -5.409088\nSr Ca Fe Co O\n12 20 20 12 80\ndirect\n0.309819 0.566801 0.608917 Sr\n0.804958 0.063859 0.608551 Sr\n0.803834 0.564513 0.610862 Sr\n0.198029 0.436736 0.387124 Sr\n0.198185 0.440949 0.894459 Sr\n0.693023 0.930585 0.385040 Sr\n0.052853 0.294813 0.609384 Sr\n0.058729 0.799763 0.609003 Sr\n0.559392 0.295024 0.611253 Sr\n0.450578 0.206244 0.891710 Sr\n0.938909 0.203243 0.385927 Sr\n0.946147 0.205257 0.892834 Sr\n0.302590 0.065075 0.107104 Ca\n0.306712 0.064235 0.604930 Ca\n0.301628 0.572829 0.108428 Ca\n0.805362 0.066032 0.104724 Ca\n0.799331 0.568133 0.107625 Ca\n0.200829 0.928545 0.391822 Ca\n0.198277 0.932802 0.897575 Ca\n0.691115 0.429433 0.389844 Ca\n0.692114 0.434310 0.896395 Ca\n0.700551 0.933602 0.894992 Ca\n0.051541 0.285919 0.107230 Ca\n0.053827 0.789859 0.106442 Ca\n0.555682 0.288649 0.107064 Ca\n0.551709 0.786039 0.105210 Ca\n0.556462 0.789614 0.606508 Ca\n0.446970 0.209371 0.389883 Ca\n0.446962 0.706096 0.392150 Ca\n0.447080 0.713279 0.896343 Ca\n0.948717 0.709988 0.391626 Ca\n0.950701 0.716476 0.898240 Ca\n0.006038 0.997083 0.496528 Fe\n0.002419 0.500614 0.496583 Fe\n0.258440 0.252284 0.005131 Fe\n0.253410 0.246311 0.495351 Fe\n0.106784 0.085506 0.248139 Fe\n0.112102 0.087747 0.753824 Fe\n0.104668 0.594422 0.249922 Fe\n0.107961 0.597728 0.752977 Fe\n0.599552 0.089588 0.244750 Fe\n0.603268 0.087214 0.749751 Fe\n0.603061 0.588233 0.248665 Fe\n0.608911 0.599170 0.756745 Fe\n0.353648 0.408613 0.245074 Fe\n0.359746 0.411503 0.750922 Fe\n0.351511 0.907401 0.249143 Fe\n0.360607 0.906677 0.749040 Fe\n0.850798 0.412707 0.248455 Fe\n0.856283 0.417583 0.757714 Fe\n0.854821 0.904046 0.243635 Fe\n0.854179 0.904173 0.750521 Fe\n0.009784 0.000279 0.003853 Co\n0.005379 0.503148 0.003642 Co\n0.509326 0.999697 0.002947 Co\n0.501496 0.996383 0.496380 Co\n0.507579 0.503364 0.004452 Co\n0.502463 0.498440 0.495093 Co\n0.258659 0.753398 0.003771 Co\n0.258556 0.750853 0.498567 Co\n0.757787 0.253144 0.005565 Co\n0.749275 0.248336 0.495915 Co\n0.757141 0.749905 0.000944 Co\n0.752217 0.745734 0.494920 Co\n0.124027 0.117190 0.487819 O\n0.127824 0.119240 0.992500 O\n0.122927 0.627347 0.487576 O\n0.122616 0.627177 0.993787 O\n0.616050 0.115499 0.486884 O\n0.632052 0.123131 0.992013 O\n0.617539 0.612613 0.480807 O\n0.620657 0.617834 0.986325 O\n0.136682 0.383635 0.020192 O\n0.131513 0.378057 0.507297 O\n0.138302 0.883222 0.014880 O\n0.141942 0.879893 0.505668 O\n0.635713 0.385657 0.018336 O\n0.625981 0.376671 0.503642 O\n0.640567 0.876933 0.012862 O\n0.635146 0.865985 0.506834 O\n0.368949 0.112849 0.483566 O\n0.376263 0.114831 0.989992 O\n0.379661 0.622308 0.489784 O\n0.378654 0.621915 0.992946 O\n0.871828 0.118403 0.490238 O\n0.876640 0.112970 0.991487 O\n0.868304 0.621400 0.485541 O\n0.870102 0.618994 0.988580 O\n0.388232 0.387389 0.018067 O\n0.384880 0.379132 0.506274 O\n0.390086 0.885326 0.014228 O\n0.389922 0.880344 0.509463 O\n0.881624 0.382067 0.015623 O\n0.875578 0.382875 0.504303 O\n0.892599 0.886014 0.017462 O\n0.886086 0.878225 0.504461 O\n0.099465 0.108162 0.145017 O\n0.091535 0.088821 0.641212 O\n0.089991 0.613301 0.145451 O\n0.076386 0.595574 0.638248 O\n0.590625 0.106895 0.139706 O\n0.583425 0.092894 0.639674 O\n0.594428 0.610332 0.145168 O\n0.582836 0.604856 0.644395 O\n0.438928 0.394615 0.354085 O\n0.448244 0.399139 0.858321 O\n0.439077 0.890993 0.357369 O\n0.459046 0.893198 0.855145 O\n0.941733 0.407846 0.358985 O\n0.946459 0.402767 0.864479 O\n0.945266 0.898791 0.355910 O\n0.949371 0.892995 0.858289 O\n0.341562 0.284606 0.138153 O\n0.333468 0.289902 0.639177 O\n0.340959 0.789076 0.141872 O\n0.331025 0.796531 0.632580 O\n0.840051 0.287866 0.141447 O\n0.831376 0.300948 0.646794 O\n0.838169 0.782131 0.136936 O\n0.828109 0.792757 0.638400 O\n0.194067 0.204318 0.358785 O\n0.194079 0.209588 0.865000 O\n0.199769 0.706046 0.364958 O\n0.204183 0.714811 0.861448 O\n0.686048 0.209070 0.353352 O\n0.688465 0.211881 0.859672 O\n0.698834 0.703921 0.357529 O\n0.705991 0.718691 0.864801 O\n0.421594 0.066101 0.248904 O\n0.421645 0.063880 0.743447 O\n0.422680 0.569410 0.248442 O\n0.431960 0.574244 0.757929 O\n0.924311 0.059821 0.239988 O\n0.933529 0.059142 0.750640 O\n0.924286 0.570846 0.249259 O\n0.934434 0.575503 0.761035 O\n0.173021 0.432557 0.240276 O\n0.182828 0.440944 0.751062 O\n0.171915 0.925182 0.248902 O\n0.188016 0.933890 0.760135 O\n0.670778 0.427582 0.247460 O\n0.678645 0.442221 0.760372 O\n0.675258 0.931287 0.240199 O\n0.674692 0.929589 0.752038 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.371310449721405,
"density_atomic": 0.07647187108027019,
"volume": 1883.0453337390893,
"volume_molar": 7.874975039748593,
"formula_full": "Sr12 Ca20 Fe20 Co12 O80",
"formula_reduced": "Sr3Ca5Fe5Co3O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1039.8430792,
"energy_per_atom": -7.2211324944444435,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -920.1070792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 133.9277412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.269000Z",
"spacegroup": 1
},
{
"id": "mp-1099902",
"created_at": "2022-09-04T14:40:21.652732Z",
"structure_string": "La28 Sm4 Mn4 Fe28 O80\n1.0\n0.006726 0.007557 11.034527\n11.828672 0.001341 0.006298\n-5.916239 15.860424 -5.509291\nLa Sm Mn Fe O\n28 4 4 28 80\ndirect\n0.301845 0.062252 0.111718 La\n0.305352 0.064047 0.609610 La\n0.304841 0.566187 0.610543 La\n0.805169 0.064518 0.611466 La\n0.804827 0.564809 0.110851 La\n0.803024 0.564295 0.610239 La\n0.193571 0.434941 0.387987 La\n0.191849 0.435927 0.892778 La\n0.192035 0.933715 0.386126 La\n0.192889 0.935676 0.889018 La\n0.693599 0.435340 0.388312 La\n0.693181 0.935077 0.389580 La\n0.692601 0.936407 0.889041 La\n0.053671 0.296971 0.111408 La\n0.053249 0.293936 0.609357 La\n0.052816 0.796517 0.609979 La\n0.555115 0.296007 0.111379 La\n0.555131 0.297978 0.613274 La\n0.550464 0.796422 0.111002 La\n0.554879 0.796435 0.611332 La\n0.444048 0.203070 0.388883 La\n0.446499 0.206425 0.890334 La\n0.442934 0.702542 0.386932 La\n0.444348 0.704116 0.889354 La\n0.943786 0.204275 0.387820 La\n0.940525 0.203967 0.889294 La\n0.943684 0.702350 0.386994 La\n0.942826 0.703698 0.891028 La\n0.301706 0.565758 0.109946 Sm\n0.802532 0.066050 0.108123 Sm\n0.692030 0.435364 0.891469 Sm\n0.054519 0.794112 0.110492 Sm\n0.108615 0.595859 0.750435 Mn\n0.362296 0.403139 0.751028 Mn\n0.360083 0.904425 0.750490 Mn\n0.860032 0.903864 0.247014 Mn\n0.005494 0.999475 0.001840 Fe\n0.005469 0.998445 0.498835 Fe\n0.005043 0.501630 0.001151 Fe\n0.005588 0.500289 0.500099 Fe\n0.505961 0.999609 0.001089 Fe\n0.504890 0.999723 0.499451 Fe\n0.505796 0.500557 0.000392 Fe\n0.504604 0.499751 0.499383 Fe\n0.255554 0.250640 0.001604 Fe\n0.255572 0.249083 0.499390 Fe\n0.255137 0.749568 0.000112 Fe\n0.255538 0.749729 0.499283 Fe\n0.754962 0.250846 0.000573 Fe\n0.754864 0.249818 0.499886 Fe\n0.757421 0.751111 0.001939 Fe\n0.754410 0.749964 0.499481 Fe\n0.108495 0.100001 0.247853 Fe\n0.112181 0.103825 0.750873 Fe\n0.113570 0.602702 0.247964 Fe\n0.613427 0.101255 0.249070 Fe\n0.612986 0.104704 0.750548 Fe\n0.608300 0.601022 0.248181 Fe\n0.614169 0.602372 0.752165 Fe\n0.360858 0.398120 0.248074 Fe\n0.359469 0.895646 0.248233 Fe\n0.861744 0.396935 0.249199 Fe\n0.859717 0.398128 0.751535 Fe\n0.862269 0.898019 0.751028 Fe\n0.115777 0.116969 0.477944 O\n0.114251 0.118464 0.978658 O\n0.115505 0.616881 0.476486 O\n0.116633 0.619948 0.981217 O\n0.616135 0.117069 0.478143 O\n0.616427 0.119203 0.980102 O\n0.615623 0.617054 0.478756 O\n0.616445 0.616101 0.975915 O\n0.139555 0.387452 0.024498 O\n0.136214 0.381566 0.520912 O\n0.136566 0.881508 0.025819 O\n0.137786 0.882499 0.521838 O\n0.635586 0.382867 0.021020 O\n0.636874 0.382518 0.521480 O\n0.642526 0.887648 0.026358 O\n0.637716 0.883255 0.521057 O\n0.364942 0.109400 0.476390 O\n0.365461 0.109093 0.978669 O\n0.365448 0.609951 0.476666 O\n0.365660 0.609455 0.980172 O\n0.866893 0.111821 0.479078 O\n0.864524 0.109739 0.981042 O\n0.866040 0.611142 0.478659 O\n0.862765 0.607368 0.974328 O\n0.385796 0.392074 0.025076 O\n0.386647 0.387501 0.520144 O\n0.388120 0.888117 0.023287 O\n0.387717 0.887821 0.520967 O\n0.883924 0.388639 0.019389 O\n0.886964 0.388441 0.521301 O\n0.891536 0.891629 0.028440 O\n0.886488 0.888865 0.520571 O\n0.092678 0.117081 0.139650 O\n0.091453 0.113757 0.639868 O\n0.100264 0.616543 0.139175 O\n0.094552 0.616870 0.639519 O\n0.601600 0.114893 0.140472 O\n0.592453 0.114662 0.639324 O\n0.593550 0.616412 0.139553 O\n0.592236 0.613266 0.641056 O\n0.451339 0.385507 0.358814 O\n0.464633 0.384490 0.861278 O\n0.450758 0.885101 0.359405 O\n0.456323 0.883973 0.861680 O\n0.950870 0.385672 0.359931 O\n0.953749 0.385228 0.861080 O\n0.955342 0.883170 0.358785 O\n0.952932 0.885943 0.861421 O\n0.343258 0.271576 0.140148 O\n0.345869 0.272832 0.639026 O\n0.342336 0.771005 0.139801 O\n0.346013 0.773744 0.639205 O\n0.841182 0.273658 0.139133 O\n0.840517 0.276548 0.640817 O\n0.856950 0.769750 0.139621 O\n0.840491 0.775807 0.640062 O\n0.198252 0.221792 0.358439 O\n0.203603 0.225600 0.861236 O\n0.202713 0.724749 0.359070 O\n0.205709 0.727018 0.861386 O\n0.702020 0.224221 0.359668 O\n0.702048 0.227482 0.860961 O\n0.699901 0.723365 0.359522 O\n0.704277 0.728014 0.861563 O\n0.420104 0.067595 0.250170 O\n0.419731 0.073398 0.750625 O\n0.412493 0.569632 0.244291 O\n0.418419 0.572447 0.749929 O\n0.912091 0.073712 0.244529 O\n0.918667 0.070555 0.750887 O\n0.920917 0.567848 0.248997 O\n0.916138 0.570984 0.750499 O\n0.168344 0.430360 0.249548 O\n0.169002 0.425967 0.751005 O\n0.162922 0.925349 0.244157 O\n0.167664 0.929689 0.750280 O\n0.668409 0.431172 0.250069 O\n0.667876 0.430501 0.756232 O\n0.668248 0.927472 0.249728 O\n0.668500 0.932098 0.750139 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 6.057719598938234,
"density_atomic": 0.06954029604010611,
"volume": 2070.741831713667,
"volume_molar": 8.659929714027733,
"formula_full": "La28 Sm4 Mn4 Fe28 O80",
"formula_reduced": "La7SmMnFe7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1221.31676225,
"energy_per_atom": -8.481366404513889,
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"formation_energy": null,
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"energy_uncorrected": -1096.51676225,
"band_gap": 0.8737000000000004,
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"total_magnetization": 132.0278857,
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"updated_at": "2021-11-28T01:34:47.905000Z",
"spacegroup": 1
}
]
}