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{
"count": 146323,
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"results": [
{
"id": "mp-1099692",
"created_at": "2022-09-04T14:42:42.379113Z",
"structure_string": "Sr28 Ca4 Mn16 Fe16 O80\n1.0\n0.001434 -0.013791 11.195525\n11.262868 0.006311 0.001628\n-5.623682 15.975294 -5.617734\nSr Ca Mn Fe O\n28 4 16 16 80\ndirect\n0.307613 0.058364 0.608115 Sr\n0.307894 0.558274 0.608218 Sr\n0.807549 0.058370 0.608332 Sr\n0.807542 0.560273 0.109475 Sr\n0.807481 0.558535 0.608343 Sr\n0.197766 0.440634 0.390603 Sr\n0.199332 0.442091 0.893015 Sr\n0.198418 0.941337 0.389615 Sr\n0.199689 0.941731 0.893164 Sr\n0.698476 0.441149 0.391255 Sr\n0.700625 0.442537 0.893170 Sr\n0.697888 0.941218 0.390980 Sr\n0.700720 0.941088 0.892943 Sr\n0.057855 0.298830 0.110069 Sr\n0.057445 0.299622 0.608016 Sr\n0.057528 0.799837 0.608172 Sr\n0.558301 0.298625 0.109391 Sr\n0.557165 0.299760 0.607935 Sr\n0.557359 0.799427 0.109462 Sr\n0.557265 0.799619 0.607893 Sr\n0.448184 0.197985 0.388506 Sr\n0.449082 0.200620 0.892914 Sr\n0.447696 0.698920 0.388873 Sr\n0.449847 0.701460 0.893085 Sr\n0.948040 0.198404 0.389293 Sr\n0.950600 0.200661 0.893449 Sr\n0.948526 0.699631 0.390336 Sr\n0.950399 0.701504 0.893175 Sr\n0.303631 0.061812 0.103968 Ca\n0.305750 0.562171 0.103916 Ca\n0.804161 0.060925 0.103727 Ca\n0.056993 0.791725 0.104027 Ca\n0.106471 0.090172 0.245698 Mn\n0.111714 0.096641 0.751059 Mn\n0.113094 0.598931 0.249176 Mn\n0.111676 0.596824 0.751014 Mn\n0.607136 0.093613 0.247371 Mn\n0.611867 0.096029 0.750747 Mn\n0.606237 0.594534 0.247722 Mn\n0.612236 0.596651 0.751004 Mn\n0.359836 0.402858 0.247630 Mn\n0.361590 0.404387 0.750846 Mn\n0.354060 0.902462 0.245488 Mn\n0.361756 0.904159 0.750938 Mn\n0.861212 0.401071 0.249447 Mn\n0.862033 0.404240 0.750950 Mn\n0.860944 0.907215 0.247706 Mn\n0.862085 0.903902 0.751109 Mn\n0.006911 0.001639 0.005392 Fe\n0.003282 0.000027 0.499274 Fe\n0.006282 0.502034 0.003597 Fe\n0.003133 0.499573 0.499515 Fe\n0.505800 0.001529 0.003402 Fe\n0.502624 0.000069 0.499304 Fe\n0.504555 0.501013 0.002063 Fe\n0.502947 0.499699 0.499107 Fe\n0.255693 0.252027 0.003891 Fe\n0.252928 0.249083 0.499041 Fe\n0.255788 0.752329 0.004370 Fe\n0.253186 0.749807 0.499190 Fe\n0.754596 0.250076 0.001613 Fe\n0.752655 0.249602 0.499441 Fe\n0.756847 0.752811 0.004273 Fe\n0.752535 0.749724 0.499280 Fe\n0.125205 0.123673 0.495473 O\n0.127184 0.122563 0.996289 O\n0.124851 0.623287 0.494831 O\n0.126944 0.625104 0.997982 O\n0.624718 0.123298 0.495020 O\n0.627225 0.122693 0.996375 O\n0.625046 0.623767 0.495492 O\n0.625699 0.624271 0.995496 O\n0.135145 0.381174 0.010451 O\n0.129548 0.375705 0.503548 O\n0.134242 0.879135 0.012415 O\n0.129274 0.876220 0.503674 O\n0.630464 0.376158 0.005705 O\n0.629329 0.376313 0.504035 O\n0.634389 0.879946 0.008140 O\n0.628704 0.876307 0.503302 O\n0.375015 0.122058 0.494998 O\n0.376181 0.122153 0.997468 O\n0.374818 0.621521 0.494684 O\n0.375171 0.621703 0.996665 O\n0.874559 0.121642 0.494432 O\n0.875571 0.120639 0.997775 O\n0.874776 0.621886 0.494630 O\n0.878717 0.624643 0.997458 O\n0.380607 0.382741 0.009904 O\n0.378585 0.376599 0.502112 O\n0.380755 0.883015 0.010005 O\n0.379589 0.877640 0.503455 O\n0.882001 0.379269 0.007291 O\n0.879102 0.377124 0.503479 O\n0.885298 0.881856 0.012523 O\n0.878936 0.877277 0.502771 O\n0.082929 0.087550 0.136013 O\n0.075064 0.081633 0.636310 O\n0.078732 0.590826 0.136383 O\n0.075297 0.581659 0.636213 O\n0.582786 0.083455 0.135811 O\n0.575200 0.081689 0.636206 O\n0.578833 0.583777 0.135564 O\n0.574791 0.581351 0.636204 O\n0.440692 0.420800 0.362603 O\n0.438786 0.417336 0.865047 O\n0.434446 0.922222 0.361341 O\n0.439478 0.917225 0.865157 O\n0.938869 0.417494 0.364026 O\n0.940939 0.417872 0.865268 O\n0.940903 0.921679 0.362290 O\n0.940067 0.916454 0.865362 O\n0.326068 0.291379 0.136685 O\n0.325922 0.304792 0.636271 O\n0.327288 0.790609 0.135996 O\n0.325598 0.804470 0.636300 O\n0.825114 0.296038 0.136342 O\n0.825604 0.304221 0.636355 O\n0.827410 0.799624 0.136479 O\n0.825695 0.804789 0.636285 O\n0.185385 0.188936 0.361202 O\n0.189867 0.197699 0.865340 O\n0.189163 0.696687 0.363923 O\n0.189216 0.697921 0.865372 O\n0.682195 0.194035 0.362330 O\n0.691113 0.196345 0.864908 O\n0.682795 0.694707 0.362546 O\n0.691820 0.697928 0.864962 O\n0.430515 0.061385 0.239435 O\n0.441864 0.064827 0.751018 O\n0.431448 0.564095 0.240314 O\n0.442236 0.565039 0.751313 O\n0.931276 0.068453 0.240633 O\n0.941816 0.064706 0.751160 O\n0.944079 0.559666 0.248913 O\n0.941699 0.564873 0.750931 O\n0.192065 0.437523 0.249591 O\n0.191683 0.436368 0.750707 O\n0.178850 0.923747 0.240829 O\n0.191833 0.936212 0.750970 O\n0.691671 0.438239 0.249848 O\n0.691977 0.435969 0.750778 O\n0.690863 0.936648 0.249896 O\n0.691883 0.935799 0.750599 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.67194282984041,
"density_atomic": 0.07150273243838753,
"volume": 2013.9090505958204,
"volume_molar": 8.422252625365271,
"formula_full": "Sr28 Ca4 Mn16 Fe16 O80",
"formula_reduced": "Sr7CaMn4(FeO5)4",
"formula_anonymous": "AB4C4D7E20",
"energy": -1083.38372227,
"energy_per_atom": -7.523498071319444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -965.63972227,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 143.7158721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.273000Z",
"spacegroup": 1
},
{
"id": "mp-1076141",
"created_at": "2022-09-04T14:40:35.975738Z",
"structure_string": "Sr20 Ca12 Mn16 Fe16 O80\n1.0\n-0.000670 -0.015637 11.107530\n11.215533 0.006203 -0.000785\n-5.599104 15.794585 -5.575083\nSr Ca Mn Fe O\n20 12 16 16 80\ndirect\n0.307916 0.058075 0.608421 Sr\n0.306917 0.558541 0.608763 Sr\n0.807687 0.058883 0.609111 Sr\n0.809176 0.558562 0.610328 Sr\n0.196230 0.439195 0.387210 Sr\n0.199001 0.442051 0.893297 Sr\n0.696918 0.440041 0.387763 Sr\n0.696823 0.940081 0.387690 Sr\n0.700004 0.940894 0.893116 Sr\n0.059106 0.300659 0.609722 Sr\n0.058771 0.801424 0.609836 Sr\n0.558109 0.301524 0.610268 Sr\n0.557962 0.800980 0.609436 Sr\n0.446876 0.198137 0.387845 Sr\n0.450715 0.202661 0.893739 Sr\n0.446517 0.697985 0.387235 Sr\n0.449229 0.701128 0.893033 Sr\n0.946824 0.197638 0.387520 Sr\n0.949604 0.201768 0.893224 Sr\n0.947022 0.698477 0.387319 Sr\n0.304451 0.062599 0.104648 Ca\n0.303597 0.563613 0.105150 Ca\n0.804410 0.062807 0.104578 Ca\n0.804717 0.563145 0.104901 Ca\n0.200835 0.938666 0.393162 Ca\n0.202536 0.939845 0.898097 Ca\n0.703555 0.440893 0.897914 Ca\n0.054796 0.292161 0.106004 Ca\n0.056101 0.792770 0.106246 Ca\n0.554073 0.291860 0.105402 Ca\n0.555571 0.792081 0.104932 Ca\n0.953707 0.708238 0.898110 Ca\n0.106463 0.091336 0.245990 Mn\n0.113424 0.095731 0.753357 Mn\n0.107583 0.597681 0.244671 Mn\n0.111090 0.602959 0.754183 Mn\n0.605919 0.092210 0.245036 Mn\n0.613181 0.101453 0.752183 Mn\n0.607368 0.593571 0.244658 Mn\n0.615934 0.596476 0.753635 Mn\n0.356683 0.401533 0.244571 Mn\n0.365222 0.404254 0.752003 Mn\n0.353170 0.901872 0.246294 Mn\n0.360341 0.904418 0.753669 Mn\n0.857682 0.402178 0.245027 Mn\n0.860909 0.408878 0.755495 Mn\n0.858865 0.900451 0.244619 Mn\n0.865563 0.900281 0.752554 Mn\n0.007582 0.000828 0.003784 Fe\n0.002590 0.998906 0.497339 Fe\n0.005893 0.502262 0.003106 Fe\n0.002014 0.499689 0.498758 Fe\n0.506413 0.001503 0.004242 Fe\n0.501930 0.999309 0.497654 Fe\n0.507546 0.501964 0.004373 Fe\n0.502900 0.499484 0.498881 Fe\n0.256492 0.251643 0.004202 Fe\n0.251816 0.247966 0.497403 Fe\n0.255997 0.753039 0.004074 Fe\n0.251647 0.748966 0.497511 Fe\n0.757488 0.253577 0.005135 Fe\n0.752834 0.249966 0.499397 Fe\n0.757384 0.750629 0.002539 Fe\n0.752706 0.748958 0.498648 Fe\n0.125201 0.119375 0.491667 O\n0.127789 0.119648 0.993430 O\n0.124301 0.623162 0.493918 O\n0.122754 0.625902 0.992702 O\n0.624789 0.123598 0.495228 O\n0.627538 0.124749 0.997172 O\n0.624616 0.623363 0.494853 O\n0.629099 0.620320 0.993708 O\n0.135838 0.380805 0.015189 O\n0.128714 0.375654 0.503443 O\n0.135276 0.879969 0.012138 O\n0.129437 0.876242 0.500888 O\n0.636544 0.381243 0.014029 O\n0.628787 0.375726 0.502498 O\n0.636141 0.879608 0.014660 O\n0.628903 0.875963 0.503109 O\n0.370782 0.117283 0.490565 O\n0.373497 0.117786 0.993433 O\n0.374536 0.622231 0.494797 O\n0.377372 0.623196 0.997435 O\n0.875707 0.122179 0.495596 O\n0.877655 0.121675 0.996066 O\n0.874693 0.622097 0.494425 O\n0.874709 0.619602 0.990401 O\n0.386512 0.383074 0.014398 O\n0.379086 0.376605 0.502955 O\n0.385163 0.884236 0.014388 O\n0.377425 0.877405 0.501701 O\n0.883899 0.385200 0.013517 O\n0.878759 0.376796 0.502740 O\n0.887445 0.881244 0.013209 O\n0.879207 0.877199 0.502541 O\n0.085805 0.093207 0.136253 O\n0.079173 0.079134 0.637728 O\n0.081207 0.598051 0.133955 O\n0.071255 0.582379 0.636961 O\n0.581337 0.096430 0.135392 O\n0.573753 0.082145 0.635979 O\n0.584127 0.597919 0.135104 O\n0.578418 0.579552 0.637366 O\n0.435241 0.420984 0.361438 O\n0.445025 0.416657 0.867368 O\n0.437541 0.920351 0.361983 O\n0.444675 0.915408 0.867697 O\n0.935238 0.420865 0.361568 O\n0.943662 0.412501 0.867901 O\n0.937762 0.920909 0.360889 O\n0.945383 0.908024 0.866801 O\n0.332005 0.287204 0.135031 O\n0.324888 0.302749 0.635920 O\n0.325744 0.790316 0.136072 O\n0.321591 0.806341 0.637392 O\n0.834754 0.288665 0.135467 O\n0.824898 0.310050 0.638837 O\n0.834618 0.787584 0.134658 O\n0.825621 0.804125 0.636347 O\n0.184163 0.194354 0.361049 O\n0.191451 0.204360 0.866720 O\n0.185884 0.698458 0.361431 O\n0.194101 0.710389 0.867983 O\n0.684737 0.189434 0.361027 O\n0.691127 0.208372 0.866962 O\n0.685255 0.690940 0.361339 O\n0.695317 0.704607 0.867003 O\n0.429465 0.060865 0.239665 O\n0.442036 0.062984 0.752363 O\n0.429658 0.563251 0.238972 O\n0.442330 0.566486 0.751697 O\n0.929686 0.063439 0.238921 O\n0.942154 0.063851 0.752120 O\n0.930340 0.563250 0.239648 O\n0.938825 0.575266 0.760805 O\n0.179818 0.429177 0.239755 O\n0.192519 0.442525 0.753042 O\n0.179034 0.924043 0.247914 O\n0.190436 0.933034 0.760263 O\n0.679579 0.426087 0.239188 O\n0.688136 0.431425 0.759870 O\n0.682277 0.926449 0.239391 O\n0.695397 0.940916 0.752951 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.46217146981075,
"density_atomic": 0.07320614696203384,
"volume": 1967.0479321180671,
"volume_molar": 8.226277450612448,
"formula_full": "Sr20 Ca12 Mn16 Fe16 O80",
"formula_reduced": "Sr5Ca3Mn4(FeO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1086.53946383,
"energy_per_atom": -7.545412943263888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -968.79546383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 143.7384398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.314000Z",
"spacegroup": 1
},
{
"id": "mp-1076172",
"created_at": "2022-09-04T14:39:09.316822Z",
"structure_string": "La28 Sm4 Mn16 Fe16 O80\n1.0\n-0.006804 0.001334 11.075855\n11.855805 0.002749 -0.006997\n-5.920659 15.898421 -5.532324\nLa Sm Mn Fe O\n28 4 16 16 80\ndirect\n0.300012 0.065028 0.110417 La\n0.302127 0.065130 0.609296 La\n0.302376 0.565599 0.609933 La\n0.802226 0.065790 0.609774 La\n0.801483 0.564858 0.108773 La\n0.802409 0.565488 0.609979 La\n0.193016 0.433494 0.389651 La\n0.191606 0.436120 0.892119 La\n0.191531 0.933923 0.388485 La\n0.192460 0.935249 0.890268 La\n0.693060 0.434375 0.389836 La\n0.692186 0.934171 0.389732 La\n0.691635 0.935075 0.890721 La\n0.051786 0.294249 0.110030 La\n0.052267 0.294764 0.609911 La\n0.052256 0.794273 0.609605 La\n0.554111 0.292939 0.109799 La\n0.553003 0.295316 0.611430 La\n0.548738 0.794276 0.110228 La\n0.552578 0.793662 0.609584 La\n0.442850 0.205722 0.389968 La\n0.445452 0.207066 0.890576 La\n0.440967 0.705038 0.388443 La\n0.441296 0.704660 0.890335 La\n0.941519 0.204365 0.388294 La\n0.940378 0.206766 0.890435 La\n0.942017 0.705324 0.388998 La\n0.941341 0.705028 0.890944 La\n0.297633 0.567889 0.108983 Sm\n0.799721 0.065543 0.108317 Sm\n0.691054 0.433440 0.891815 Sm\n0.050652 0.793234 0.109213 Sm\n0.105285 0.094991 0.247693 Mn\n0.110130 0.099177 0.751046 Mn\n0.110043 0.598010 0.248297 Mn\n0.108968 0.596969 0.750466 Mn\n0.610566 0.096252 0.249015 Mn\n0.609618 0.098580 0.750347 Mn\n0.605936 0.596881 0.248097 Mn\n0.610040 0.596936 0.751949 Mn\n0.358697 0.403613 0.248266 Mn\n0.360965 0.402526 0.750911 Mn\n0.355887 0.900769 0.248485 Mn\n0.359581 0.903005 0.750409 Mn\n0.859266 0.401262 0.248988 Mn\n0.857628 0.402890 0.751582 Mn\n0.859600 0.901917 0.247076 Mn\n0.859548 0.902924 0.750817 Mn\n0.005204 0.999280 0.001391 Fe\n0.004914 0.000004 0.499503 Fe\n0.005357 0.501641 0.001411 Fe\n0.005279 0.499731 0.499656 Fe\n0.505567 0.999796 0.000630 Fe\n0.504560 0.999933 0.499685 Fe\n0.505375 0.500621 0.000818 Fe\n0.505310 0.499981 0.499919 Fe\n0.256866 0.252096 0.001593 Fe\n0.254952 0.249462 0.499647 Fe\n0.254188 0.751158 0.000958 Fe\n0.255186 0.749951 0.499795 Fe\n0.756049 0.249200 0.000491 Fe\n0.754963 0.249872 0.499896 Fe\n0.755733 0.750074 0.001128 Fe\n0.754641 0.749873 0.499514 Fe\n0.114729 0.116720 0.477195 O\n0.114917 0.119105 0.978096 O\n0.114994 0.617130 0.477437 O\n0.114294 0.621647 0.981466 O\n0.614815 0.116756 0.477399 O\n0.616514 0.116886 0.978522 O\n0.615343 0.617380 0.478427 O\n0.614748 0.614317 0.975622 O\n0.141130 0.388067 0.025320 O\n0.137559 0.382299 0.521687 O\n0.135208 0.882213 0.026390 O\n0.136854 0.882200 0.520764 O\n0.636523 0.380424 0.019853 O\n0.637109 0.381871 0.521684 O\n0.639183 0.884786 0.024303 O\n0.637119 0.882574 0.521538 O\n0.364879 0.110606 0.477963 O\n0.366761 0.111498 0.978680 O\n0.365516 0.611032 0.478014 O\n0.363551 0.610748 0.979403 O\n0.865310 0.111278 0.478354 O\n0.864896 0.108695 0.979894 O\n0.865477 0.610953 0.477875 O\n0.860542 0.605781 0.974766 O\n0.387834 0.395211 0.026099 O\n0.387308 0.388696 0.520939 O\n0.385131 0.889644 0.021772 O\n0.387506 0.889124 0.521981 O\n0.886228 0.388109 0.020069 O\n0.887554 0.389362 0.521770 O\n0.889351 0.892132 0.028913 O\n0.886625 0.888806 0.520635 O\n0.098661 0.119186 0.139727 O\n0.095227 0.116481 0.639256 O\n0.103595 0.619889 0.139213 O\n0.095442 0.616369 0.639429 O\n0.605697 0.115698 0.139614 O\n0.595624 0.117028 0.639100 O\n0.601035 0.617926 0.139198 O\n0.596208 0.615228 0.640307 O\n0.455603 0.384337 0.359756 O\n0.465744 0.384286 0.860749 O\n0.453002 0.883378 0.360219 O\n0.455606 0.882793 0.861202 O\n0.955865 0.382941 0.360464 O\n0.959341 0.384018 0.861676 O\n0.956102 0.883793 0.359125 O\n0.957296 0.883741 0.861935 O\n0.349148 0.270592 0.139834 O\n0.346566 0.272989 0.639376 O\n0.348454 0.770119 0.139546 O\n0.345336 0.773083 0.639343 O\n0.845334 0.269707 0.138670 O\n0.843648 0.273806 0.639898 O\n0.857313 0.769687 0.139474 O\n0.845758 0.773303 0.639506 O\n0.203859 0.224567 0.359282 O\n0.210159 0.229323 0.861552 O\n0.206397 0.727501 0.360199 O\n0.205678 0.727481 0.861232 O\n0.706472 0.226781 0.360277 O\n0.706868 0.229463 0.861080 O\n0.703533 0.726120 0.359721 O\n0.707046 0.729434 0.861723 O\n0.419177 0.070581 0.249893 O\n0.418438 0.072786 0.750295 O\n0.411779 0.573016 0.244371 O\n0.417505 0.572764 0.750099 O\n0.911566 0.072499 0.244495 O\n0.918296 0.073047 0.750550 O\n0.919369 0.571030 0.249167 O\n0.917272 0.571870 0.750459 O\n0.168068 0.428222 0.249972 O\n0.169499 0.427768 0.750828 O\n0.161690 0.922854 0.244349 O\n0.168014 0.928407 0.750288 O\n0.667850 0.428280 0.249731 O\n0.667650 0.427669 0.755877 O\n0.669032 0.926444 0.249727 O\n0.668025 0.928438 0.750020 O\n",
"nsites": 144,
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"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.99916900047493,
"density_atomic": 0.06896752084252561,
"volume": 2087.9393407339808,
"volume_molar": 8.731850422390023,
"formula_full": "La28 Sm4 Mn16 Fe16 O80",
"formula_reduced": "La7SmMn4(FeO5)4",
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"energy": -1242.52180371,
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"band_gap": 0.9926000000000004,
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"updated_at": "2021-11-28T01:34:33.686000Z",
"spacegroup": 1
},
{
"id": "mp-1099946",
"created_at": "2022-09-04T14:40:33.254295Z",
"structure_string": "Sr28 Ca4 Fe28 Co4 O80\n1.0\n0.006285 -0.002447 11.073954\n11.431692 0.009055 0.006426\n-5.706682 15.752313 -5.543279\nSr Ca Fe Co O\n28 4 28 4 80\ndirect\n0.305597 0.064192 0.609325 Sr\n0.306058 0.563582 0.609514 Sr\n0.806901 0.064104 0.609613 Sr\n0.807880 0.565280 0.108451 Sr\n0.806731 0.563798 0.609448 Sr\n0.195854 0.434341 0.388974 Sr\n0.195024 0.438967 0.892900 Sr\n0.196533 0.935612 0.387804 Sr\n0.197250 0.936632 0.893250 Sr\n0.695833 0.435765 0.389594 Sr\n0.703179 0.439729 0.893332 Sr\n0.694775 0.935455 0.389627 Sr\n0.699639 0.934557 0.893603 Sr\n0.055913 0.293350 0.109984 Sr\n0.056631 0.296162 0.609433 Sr\n0.056527 0.796166 0.609172 Sr\n0.557695 0.291124 0.109532 Sr\n0.555051 0.295761 0.608912 Sr\n0.558759 0.796567 0.109163 Sr\n0.555497 0.795999 0.609082 Sr\n0.445633 0.202070 0.386529 Sr\n0.447747 0.204326 0.892528 Sr\n0.445517 0.703181 0.387088 Sr\n0.452089 0.708522 0.893846 Sr\n0.944659 0.202278 0.387801 Sr\n0.949723 0.206778 0.893018 Sr\n0.945146 0.703863 0.388762 Sr\n0.946729 0.706339 0.894029 Sr\n0.296460 0.065588 0.105491 Ca\n0.297051 0.567243 0.105305 Ca\n0.797702 0.064573 0.105254 Ca\n0.048504 0.786693 0.105901 Ca\n0.003136 0.999531 0.498171 Fe\n0.003416 0.499551 0.499137 Fe\n0.503530 0.000450 0.500028 Fe\n0.506066 0.502487 0.002957 Fe\n0.503894 0.500391 0.499911 Fe\n0.256657 0.251828 0.004797 Fe\n0.252585 0.248525 0.497786 Fe\n0.256413 0.754067 0.006454 Fe\n0.253321 0.749594 0.498924 Fe\n0.756110 0.248444 0.001436 Fe\n0.753137 0.249639 0.499414 Fe\n0.753769 0.750169 0.500581 Fe\n0.104605 0.085791 0.246426 Fe\n0.108591 0.091837 0.751538 Fe\n0.110557 0.592487 0.250461 Fe\n0.108893 0.592361 0.751775 Fe\n0.605088 0.089037 0.248786 Fe\n0.608908 0.091286 0.751279 Fe\n0.603484 0.589290 0.246582 Fe\n0.608283 0.590501 0.749705 Fe\n0.356720 0.408359 0.246474 Fe\n0.358909 0.410173 0.751471 Fe\n0.350350 0.907236 0.244303 Fe\n0.357742 0.908929 0.748566 Fe\n0.857219 0.406807 0.248571 Fe\n0.857668 0.409021 0.748397 Fe\n0.858402 0.912943 0.248537 Fe\n0.857742 0.908751 0.749445 Fe\n0.008076 0.002231 0.007461 Co\n0.008774 0.503054 0.006029 Co\n0.506667 0.002427 0.004750 Co\n0.759329 0.755698 0.006172 Co\n0.124290 0.122516 0.491818 O\n0.125691 0.121433 0.994171 O\n0.123315 0.621314 0.490493 O\n0.125401 0.622091 0.996727 O\n0.622451 0.121555 0.491212 O\n0.625517 0.121335 0.993265 O\n0.622941 0.622061 0.490793 O\n0.624973 0.621529 0.992641 O\n0.135651 0.386500 0.014134 O\n0.132216 0.376913 0.507114 O\n0.134722 0.881333 0.015652 O\n0.131727 0.877922 0.507106 O\n0.633968 0.375811 0.009079 O\n0.630972 0.377777 0.507292 O\n0.633095 0.887400 0.012457 O\n0.630321 0.877679 0.506325 O\n0.373951 0.119582 0.491483 O\n0.376830 0.118216 0.994666 O\n0.373510 0.618612 0.490180 O\n0.373848 0.620681 0.993956 O\n0.873441 0.119119 0.490763 O\n0.876908 0.117659 0.995086 O\n0.873374 0.619404 0.490536 O\n0.884206 0.614443 0.994785 O\n0.382475 0.383749 0.012805 O\n0.380847 0.378483 0.505334 O\n0.383236 0.886479 0.013684 O\n0.382183 0.880466 0.506739 O\n0.887283 0.382836 0.010499 O\n0.881663 0.379717 0.506858 O\n0.891736 0.889041 0.018277 O\n0.881101 0.879692 0.506218 O\n0.102479 0.105803 0.146615 O\n0.081088 0.094809 0.640256 O\n0.094265 0.609056 0.146810 O\n0.081369 0.594723 0.639939 O\n0.602390 0.102836 0.147178 O\n0.581581 0.094112 0.639698 O\n0.587297 0.596320 0.139473 O\n0.578685 0.592598 0.637446 O\n0.442259 0.406340 0.357611 O\n0.441710 0.404194 0.860830 O\n0.436184 0.907796 0.356551 O\n0.442156 0.896881 0.853426 O\n0.940654 0.404087 0.359658 O\n0.942526 0.397026 0.853491 O\n0.943639 0.909690 0.360157 O\n0.942697 0.896585 0.854567 O\n0.332337 0.285050 0.139697 O\n0.331767 0.296161 0.640041 O\n0.335297 0.784749 0.139550 O\n0.329102 0.794975 0.636486 O\n0.832375 0.287900 0.140106 O\n0.829769 0.294870 0.636734 O\n0.842175 0.793163 0.144291 O\n0.828592 0.795487 0.636691 O\n0.189274 0.198467 0.359575 O\n0.192254 0.205459 0.862407 O\n0.192196 0.705939 0.361942 O\n0.192155 0.704915 0.862462 O\n0.685654 0.203230 0.360986 O\n0.694324 0.204630 0.861805 O\n0.685730 0.703400 0.358018 O\n0.695319 0.704816 0.856905 O\n0.425256 0.057182 0.239537 O\n0.435308 0.062587 0.750080 O\n0.426163 0.558920 0.240176 O\n0.435485 0.561625 0.751012 O\n0.926715 0.063910 0.241672 O\n0.935237 0.061566 0.750416 O\n0.937057 0.556876 0.248839 O\n0.935576 0.562193 0.750517 O\n0.186342 0.439875 0.249569 O\n0.185271 0.439859 0.750508 O\n0.173735 0.928013 0.241205 O\n0.184958 0.940072 0.750584 O\n0.685092 0.440306 0.249402 O\n0.684301 0.438176 0.749322 O\n0.685300 0.938397 0.250629 O\n0.684732 0.939535 0.750390 O\n",
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"elements": [
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"O"
],
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"density": 4.739618023736249,
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"formula_full": "Sr28 Ca4 Fe28 Co4 O80",
"formula_reduced": "Sr7CaFe7CoO20",
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{
"id": "mp-697842",
"created_at": "2022-09-04T14:47:00.466940Z",
"structure_string": "Mn10 Fe20 O40\n1.0\n5.336566 0.001266 3.057717\n1.795270 4.981123 3.030539\n0.101027 -0.072935 30.395750\nMn Fe O\n10 20 40\ndirect\n0.125585 0.128470 0.024810 Mn\n0.002381 0.500143 0.099514 Mn\n0.128669 0.127284 0.224312 Mn\n0.128352 0.122436 0.425415 Mn\n0.000682 0.497553 0.500560 Mn\n0.120620 0.124349 0.627158 Mn\n0.002588 0.501439 0.299683 Mn\n0.122237 0.127152 0.825253 Mn\n0.998346 0.502359 0.700177 Mn\n0.878815 0.874438 0.973800 Mn\n0.502299 0.001466 0.099341 Fe\n0.500029 0.503541 0.999434 Fe\n0.500882 0.499626 0.099371 Fe\n0.497122 0.005267 0.299203 Fe\n0.501837 0.498678 0.199326 Fe\n0.498962 0.500552 0.298789 Fe\n0.877569 0.875318 0.175025 Fe\n0.498899 0.001195 0.500524 Fe\n0.497350 0.496890 0.401208 Fe\n0.499029 0.495707 0.500690 Fe\n0.869269 0.876801 0.374784 Fe\n0.499789 0.502585 0.600433 Fe\n0.497639 0.501215 0.699990 Fe\n0.875273 0.872543 0.575482 Fe\n0.500283 0.497084 0.800101 Fe\n0.497277 0.001283 0.700337 Fe\n0.500532 0.499565 0.900134 Fe\n0.867712 0.878192 0.775951 Fe\n0.499613 0.999521 0.900443 Fe\n0.998937 0.500570 0.899937 Fe\n0.261870 0.274764 0.051888 O\n0.261241 0.266580 0.141381 O\n0.284367 0.716530 0.048981 O\n0.709425 0.263920 0.050694 O\n0.272175 0.257958 0.251759 O\n0.284930 0.741584 0.147492 O\n0.739976 0.733968 0.057842 O\n0.270882 0.258719 0.342899 O\n0.283726 0.716213 0.250103 O\n0.721357 0.278181 0.149442 O\n0.713438 0.256911 0.252762 O\n0.748386 0.730309 0.146208 O\n0.260007 0.266007 0.453507 O\n0.265140 0.744143 0.349978 O\n0.724502 0.739574 0.258759 O\n0.722862 0.264749 0.351439 O\n0.282337 0.250850 0.544030 O\n0.262466 0.707389 0.453224 O\n0.711945 0.261725 0.451769 O\n0.729823 0.746040 0.350793 O\n0.288076 0.740968 0.546758 O\n0.259182 0.268648 0.653040 O\n0.727483 0.754564 0.451771 O\n0.737587 0.289327 0.546891 O\n0.280288 0.717730 0.650489 O\n0.261869 0.262689 0.742642 O\n0.713162 0.258923 0.652286 O\n0.743941 0.737049 0.545810 O\n0.284737 0.739706 0.748406 O\n0.263827 0.260190 0.853281 O\n0.723270 0.278277 0.749156 O\n0.736480 0.741398 0.656751 O\n0.267773 0.268540 0.941795 O\n0.266836 0.707032 0.854204 O\n0.708308 0.263215 0.853704 O\n0.741548 0.732124 0.747569 O\n0.295744 0.732677 0.947230 O\n0.728108 0.295090 0.947254 O\n0.738963 0.728505 0.856955 O\n0.733389 0.734011 0.947871 O\n",
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"updated_at": "2021-11-28T01:37:46.703000Z",
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},
{
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"created_at": "2022-09-04T14:41:14.966618Z",
"structure_string": "Sr20 Ca12 Fe28 Co4 O80\n1.0\n0.000044 -0.015033 11.026063\n11.412065 0.007300 -0.000353\n-5.696114 15.461739 -5.533909\nSr Ca Fe Co O\n20 12 28 4 80\ndirect\n0.306498 0.063958 0.609147 Sr\n0.305126 0.562721 0.610043 Sr\n0.806499 0.065965 0.610806 Sr\n0.808846 0.563223 0.612127 Sr\n0.192958 0.434303 0.384959 Sr\n0.195552 0.440084 0.895446 Sr\n0.693230 0.434326 0.385416 Sr\n0.693346 0.933020 0.385877 Sr\n0.702746 0.936203 0.896328 Sr\n0.057472 0.296523 0.611324 Sr\n0.056746 0.797828 0.611376 Sr\n0.557090 0.297354 0.611443 Sr\n0.557704 0.796618 0.611181 Sr\n0.442866 0.202977 0.385223 Sr\n0.450832 0.205764 0.894639 Sr\n0.442960 0.701533 0.384992 Sr\n0.452011 0.709300 0.895215 Sr\n0.943179 0.202299 0.384923 Sr\n0.948223 0.208192 0.895309 Sr\n0.943708 0.702064 0.384717 Sr\n0.299593 0.064275 0.103661 Ca\n0.293011 0.567669 0.103640 Ca\n0.802595 0.063012 0.103762 Ca\n0.806115 0.569373 0.102547 Ca\n0.194138 0.929739 0.389392 Ca\n0.199360 0.938139 0.900181 Ca\n0.707133 0.437811 0.899837 Ca\n0.050916 0.284324 0.104712 Ca\n0.046286 0.787999 0.104761 Ca\n0.548921 0.281883 0.104878 Ca\n0.554700 0.789367 0.104370 Ca\n0.945859 0.716440 0.901008 Ca\n0.001941 0.998100 0.495567 Fe\n0.001246 0.499261 0.497484 Fe\n0.501093 0.998587 0.496361 Fe\n0.510120 0.502941 0.006075 Fe\n0.503344 0.499938 0.499449 Fe\n0.255741 0.252218 0.005078 Fe\n0.251130 0.247205 0.495742 Fe\n0.255121 0.754782 0.004865 Fe\n0.252912 0.749607 0.499444 Fe\n0.761080 0.253909 0.007692 Fe\n0.751075 0.248508 0.496029 Fe\n0.752478 0.748676 0.498284 Fe\n0.102143 0.082876 0.242944 Fe\n0.111906 0.090360 0.755109 Fe\n0.100273 0.587352 0.240403 Fe\n0.108162 0.598768 0.756267 Fe\n0.602062 0.084530 0.244299 Fe\n0.609848 0.094794 0.753476 Fe\n0.601704 0.585768 0.241637 Fe\n0.612978 0.589834 0.753860 Fe\n0.351716 0.407809 0.242412 Fe\n0.361651 0.411451 0.753742 Fe\n0.349529 0.906861 0.244944 Fe\n0.357818 0.909267 0.753163 Fe\n0.851378 0.406935 0.242193 Fe\n0.859606 0.417644 0.759459 Fe\n0.855337 0.906734 0.244088 Fe\n0.864038 0.909827 0.755704 Fe\n0.009974 0.001874 0.004505 Co\n0.006840 0.503268 0.003389 Co\n0.509388 0.001211 0.005953 Co\n0.759883 0.750844 0.002817 Co\n0.122923 0.117845 0.486830 O\n0.126499 0.119209 0.991807 O\n0.121751 0.621532 0.489030 O\n0.121025 0.625898 0.991530 O\n0.622870 0.122210 0.491233 O\n0.628109 0.124184 0.996056 O\n0.622927 0.621994 0.490782 O\n0.628964 0.615786 0.990573 O\n0.136026 0.382505 0.018133 O\n0.129990 0.376353 0.505706 O\n0.137459 0.884388 0.014771 O\n0.131282 0.877001 0.503670 O\n0.638799 0.380099 0.018156 O\n0.630735 0.376740 0.506066 O\n0.637411 0.881559 0.018114 O\n0.631248 0.877326 0.507322 O\n0.368052 0.114352 0.485579 O\n0.374899 0.115045 0.991772 O\n0.371857 0.619490 0.489858 O\n0.376764 0.621406 0.994678 O\n0.874134 0.119941 0.491923 O\n0.880030 0.119850 0.994045 O\n0.872719 0.619445 0.490024 O\n0.877538 0.614535 0.987388 O\n0.387639 0.385960 0.018420 O\n0.380053 0.378246 0.505589 O\n0.389283 0.886936 0.018327 O\n0.378587 0.878696 0.503948 O\n0.887565 0.388732 0.016710 O\n0.880926 0.379225 0.506416 O\n0.895569 0.888217 0.018972 O\n0.881345 0.879458 0.506128 O\n0.091060 0.099004 0.136707 O\n0.086164 0.092690 0.642240 O\n0.084209 0.601941 0.133473 O\n0.077565 0.595616 0.641401 O\n0.599424 0.112656 0.145959 O\n0.578913 0.095204 0.639711 O\n0.596554 0.610809 0.140281 O\n0.582708 0.590595 0.639409 O\n0.437019 0.408341 0.356183 O\n0.448577 0.403098 0.863239 O\n0.441511 0.905832 0.357426 O\n0.451829 0.897959 0.858170 O\n0.935387 0.407654 0.356593 O\n0.945538 0.407584 0.868990 O\n0.941628 0.908450 0.358617 O\n0.949966 0.904008 0.867335 O\n0.339988 0.280040 0.139560 O\n0.329822 0.295640 0.639911 O\n0.335895 0.783356 0.139909 O\n0.326071 0.795535 0.638183 O\n0.848957 0.281158 0.140933 O\n0.834689 0.302624 0.646604 O\n0.851343 0.781475 0.144100 O\n0.833695 0.794885 0.642334 O\n0.186122 0.203527 0.354183 O\n0.194398 0.212024 0.864356 O\n0.185348 0.706359 0.352436 O\n0.198659 0.719587 0.864240 O\n0.686911 0.199598 0.358749 O\n0.693612 0.215745 0.863286 O\n0.686086 0.698960 0.356254 O\n0.705786 0.710537 0.858406 O\n0.422784 0.056598 0.238912 O\n0.435855 0.060654 0.751804 O\n0.423301 0.558478 0.236758 O\n0.438091 0.562619 0.752664 O\n0.925171 0.058911 0.238959 O\n0.937378 0.061262 0.753113 O\n0.924637 0.557841 0.238208 O\n0.936568 0.573209 0.763079 O\n0.174621 0.432778 0.238220 O\n0.187827 0.446761 0.754303 O\n0.174029 0.928967 0.247286 O\n0.186245 0.939013 0.761335 O\n0.673675 0.429774 0.237449 O\n0.684195 0.436549 0.760054 O\n0.676836 0.929309 0.239548 O\n0.690639 0.944599 0.753902 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.535543922091367,
"density_atomic": 0.07403363102359678,
"volume": 1945.0619672308494,
"volume_molar": 8.13433121776853,
"formula_full": "Sr20 Ca12 Fe28 Co4 O80",
"formula_reduced": "Sr5Ca3Fe7CoO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1057.44178957,
"energy_per_atom": -7.343345760902778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -932.76178957,
"band_gap": 0.3948,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 145.7025007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.758000Z",
"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,
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"formation_energy": null,
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"energy_uncorrected": -958.21414389,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 147.5949602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.717000Z",
"spacegroup": 1
},
{
"id": "mp-1076177",
"created_at": "2022-09-04T14:39:43.695137Z",
"structure_string": "Sr24 Ca8 Mn12 Fe20 O80\n1.0\n0.020252 -0.014809 11.147744\n11.306333 0.009063 0.021139\n-5.650961 15.792247 -5.604977\nSr Ca Mn Fe O\n24 8 12 20 80\ndirect\n0.307736 0.059009 0.608323 Sr\n0.307941 0.559191 0.608926 Sr\n0.807958 0.059736 0.609147 Sr\n0.808615 0.558697 0.610014 Sr\n0.195660 0.435362 0.389156 Sr\n0.199748 0.441794 0.893365 Sr\n0.197494 0.937888 0.389006 Sr\n0.697386 0.438158 0.389704 Sr\n0.700571 0.442144 0.893427 Sr\n0.697630 0.939301 0.389217 Sr\n0.700536 0.940906 0.893641 Sr\n0.056559 0.293998 0.109766 Sr\n0.057982 0.299444 0.608603 Sr\n0.058527 0.800942 0.609939 Sr\n0.557506 0.299499 0.608179 Sr\n0.557024 0.800176 0.110211 Sr\n0.557915 0.800298 0.608428 Sr\n0.445727 0.198798 0.387773 Sr\n0.450035 0.202226 0.893514 Sr\n0.443976 0.699126 0.386855 Sr\n0.449432 0.702017 0.893607 Sr\n0.946162 0.197726 0.386062 Sr\n0.950001 0.201399 0.893222 Sr\n0.945578 0.701549 0.388173 Sr\n0.301775 0.063200 0.104115 Ca\n0.300390 0.563978 0.105476 Ca\n0.804549 0.061643 0.105774 Ca\n0.800605 0.566722 0.104566 Ca\n0.202837 0.939577 0.898101 Ca\n0.056596 0.788675 0.103941 Ca\n0.553795 0.288323 0.103979 Ca\n0.953596 0.709131 0.897865 Ca\n0.113845 0.095160 0.753746 Mn\n0.110713 0.602322 0.753527 Mn\n0.606889 0.095473 0.246784 Mn\n0.613345 0.096570 0.752028 Mn\n0.615979 0.598274 0.751794 Mn\n0.359038 0.401286 0.246298 Mn\n0.363367 0.405402 0.752177 Mn\n0.352202 0.904273 0.244715 Mn\n0.360165 0.905071 0.753327 Mn\n0.864183 0.408711 0.753588 Mn\n0.861045 0.899468 0.246843 Mn\n0.866316 0.900038 0.752215 Mn\n0.007597 0.000171 0.003104 Fe\n0.003282 0.000141 0.499267 Fe\n0.005509 0.502576 0.002922 Fe\n0.003007 0.500162 0.500072 Fe\n0.505239 0.001771 0.002988 Fe\n0.502742 0.000254 0.499224 Fe\n0.507614 0.502841 0.006359 Fe\n0.503121 0.500785 0.499375 Fe\n0.256149 0.251907 0.003123 Fe\n0.253803 0.249936 0.500200 Fe\n0.254317 0.752155 0.002296 Fe\n0.252653 0.749935 0.499976 Fe\n0.756705 0.252602 0.005374 Fe\n0.752841 0.249721 0.499262 Fe\n0.757630 0.752565 0.003415 Fe\n0.753821 0.750053 0.500175 Fe\n0.106772 0.082577 0.243963 Fe\n0.103984 0.588340 0.245708 Fe\n0.604719 0.584315 0.244468 Fe\n0.850965 0.407006 0.244284 Fe\n0.124446 0.123655 0.493346 O\n0.127789 0.117610 0.990366 O\n0.122852 0.621902 0.492051 O\n0.121399 0.625538 0.991355 O\n0.624839 0.123863 0.495117 O\n0.626910 0.126616 0.998400 O\n0.624318 0.623507 0.492723 O\n0.627391 0.622264 0.994256 O\n0.136576 0.383347 0.012806 O\n0.129436 0.375860 0.503841 O\n0.134177 0.878952 0.011538 O\n0.129286 0.875730 0.503537 O\n0.636587 0.381085 0.017058 O\n0.629605 0.377060 0.504203 O\n0.636186 0.881279 0.010567 O\n0.628405 0.875317 0.502264 O\n0.374051 0.121435 0.493458 O\n0.375097 0.120895 0.994829 O\n0.373464 0.621836 0.493163 O\n0.374940 0.620866 0.997314 O\n0.875111 0.121900 0.494989 O\n0.876227 0.119517 0.995334 O\n0.873409 0.620007 0.491282 O\n0.879503 0.624618 0.995669 O\n0.387805 0.384158 0.016525 O\n0.379827 0.378294 0.504142 O\n0.379443 0.885288 0.009740 O\n0.379816 0.877825 0.504294 O\n0.882360 0.387240 0.014606 O\n0.878965 0.377385 0.502559 O\n0.887979 0.882561 0.013897 O\n0.880046 0.878258 0.504698 O\n0.096709 0.095156 0.138737 O\n0.078752 0.080404 0.637777 O\n0.091320 0.603593 0.140280 O\n0.070564 0.583227 0.635965 O\n0.580078 0.091562 0.135599 O\n0.575255 0.082766 0.636265 O\n0.592989 0.600882 0.140276 O\n0.575604 0.584549 0.635796 O\n0.438502 0.419435 0.361565 O\n0.441010 0.415169 0.867340 O\n0.433469 0.921344 0.360337 O\n0.444391 0.916815 0.867365 O\n0.935498 0.407348 0.355519 O\n0.939994 0.412466 0.867150 O\n0.939292 0.919516 0.363089 O\n0.944894 0.906604 0.866543 O\n0.327143 0.288707 0.136018 O\n0.325266 0.303078 0.636299 O\n0.324847 0.790859 0.135375 O\n0.320830 0.803501 0.636862 O\n0.835233 0.281087 0.141101 O\n0.829044 0.308133 0.637631 O\n0.828662 0.789531 0.135496 O\n0.825609 0.801323 0.635254 O\n0.190330 0.195050 0.355578 O\n0.192125 0.205346 0.866899 O\n0.185382 0.700922 0.356632 O\n0.193532 0.709191 0.867102 O\n0.682598 0.195115 0.362379 O\n0.690165 0.201026 0.867571 O\n0.688221 0.697764 0.355207 O\n0.697263 0.700876 0.866594 O\n0.430211 0.058750 0.238986 O\n0.440987 0.061351 0.751418 O\n0.430282 0.556457 0.238939 O\n0.444701 0.564087 0.752264 O\n0.934218 0.056552 0.239041 O\n0.942291 0.062098 0.752123 O\n0.924994 0.559026 0.238521 O\n0.940996 0.575475 0.760205 O\n0.181894 0.436352 0.248149 O\n0.191690 0.443118 0.752022 O\n0.174244 0.922251 0.240542 O\n0.190400 0.933603 0.760008 O\n0.673315 0.424469 0.240081 O\n0.691511 0.436392 0.750928 O\n0.690801 0.940852 0.248555 O\n0.695243 0.938660 0.752022 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.572226918492503,
"density_atomic": 0.07235879400890467,
"volume": 1990.0829190475308,
"volume_molar": 8.32261073789994,
"formula_full": "Sr24 Ca8 Mn12 Fe20 O80",
"formula_reduced": "Sr6Ca2Mn3(FeO4)5",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1080.14116868,
"energy_per_atom": -7.500980338055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -960.04516868,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 147.6916823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.984000Z",
"spacegroup": 1
},
{
"id": "mp-1076482",
"created_at": "2022-09-04T14:48:18.854997Z",
"structure_string": "Sr12 Ca20 Mn12 Fe20 O80\n1.0\n0.013830 -0.000755 11.021052\n11.249932 -0.000365 0.014249\n-5.632362 15.507000 -5.518707\nSr Ca Mn Fe O\n12 20 12 20 80\ndirect\n0.308411 0.560561 0.610137 Sr\n0.805932 0.058593 0.608093 Sr\n0.808323 0.560522 0.610184 Sr\n0.195555 0.434025 0.386715 Sr\n0.199406 0.442441 0.893186 Sr\n0.694964 0.936455 0.385984 Sr\n0.058604 0.298303 0.608580 Sr\n0.058522 0.801016 0.610200 Sr\n0.558280 0.299305 0.610517 Sr\n0.449064 0.201123 0.890909 Sr\n0.945011 0.197729 0.385412 Sr\n0.948733 0.201537 0.892197 Sr\n0.304043 0.065296 0.107515 Ca\n0.305673 0.060657 0.603786 Ca\n0.302376 0.566835 0.109208 Ca\n0.804380 0.063380 0.106365 Ca\n0.801890 0.566934 0.106776 Ca\n0.200941 0.932381 0.391818 Ca\n0.201503 0.938603 0.897228 Ca\n0.698004 0.434809 0.393170 Ca\n0.701001 0.439117 0.896435 Ca\n0.700652 0.937472 0.895025 Ca\n0.053720 0.288965 0.107488 Ca\n0.054937 0.790872 0.106233 Ca\n0.552849 0.289480 0.105928 Ca\n0.556831 0.792791 0.106347 Ca\n0.556761 0.795500 0.605562 Ca\n0.446945 0.207125 0.392261 Ca\n0.443737 0.706460 0.391521 Ca\n0.451133 0.708435 0.896237 Ca\n0.944956 0.709166 0.392302 Ca\n0.950358 0.709329 0.896981 Ca\n0.116340 0.094261 0.752723 Mn\n0.113602 0.602740 0.752971 Mn\n0.604317 0.095564 0.246982 Mn\n0.608194 0.094723 0.750185 Mn\n0.613704 0.604645 0.754020 Mn\n0.358900 0.401381 0.247396 Mn\n0.367318 0.404405 0.752676 Mn\n0.354385 0.903979 0.249085 Mn\n0.364775 0.901784 0.751304 Mn\n0.860262 0.409712 0.755094 Mn\n0.859375 0.895103 0.245384 Mn\n0.858249 0.899242 0.751109 Mn\n0.006946 0.000573 0.002510 Fe\n0.004737 0.998987 0.498003 Fe\n0.005794 0.502205 0.004047 Fe\n0.001447 0.498580 0.495635 Fe\n0.505926 0.000156 0.001680 Fe\n0.502092 0.998905 0.498229 Fe\n0.507291 0.502236 0.003581 Fe\n0.502896 0.500458 0.497434 Fe\n0.256204 0.252473 0.003287 Fe\n0.254015 0.247255 0.497016 Fe\n0.256667 0.752870 0.002727 Fe\n0.254008 0.750082 0.498708 Fe\n0.756477 0.252415 0.004196 Fe\n0.751603 0.249222 0.497623 Fe\n0.755740 0.750695 0.000477 Fe\n0.751271 0.746570 0.495268 Fe\n0.108832 0.083318 0.246460 Fe\n0.103456 0.590010 0.247290 Fe\n0.604738 0.587458 0.248018 Fe\n0.851005 0.411653 0.247827 Fe\n0.126812 0.117284 0.489226 O\n0.127490 0.119751 0.992452 O\n0.119293 0.623494 0.486657 O\n0.123668 0.626582 0.993104 O\n0.619566 0.122383 0.488903 O\n0.628463 0.121768 0.994796 O\n0.620718 0.618817 0.484295 O\n0.624771 0.620401 0.988477 O\n0.137134 0.383664 0.018100 O\n0.130946 0.375972 0.504710 O\n0.136359 0.881101 0.013178 O\n0.133258 0.877338 0.502554 O\n0.638603 0.383432 0.018409 O\n0.629397 0.377355 0.502286 O\n0.635404 0.879092 0.012507 O\n0.626395 0.871348 0.503697 O\n0.370632 0.115023 0.486905 O\n0.373962 0.117890 0.992201 O\n0.376590 0.624279 0.489147 O\n0.379725 0.625172 0.995764 O\n0.874703 0.120141 0.493250 O\n0.874352 0.117668 0.993519 O\n0.869639 0.615960 0.483836 O\n0.874250 0.619133 0.990439 O\n0.387744 0.386904 0.017441 O\n0.382688 0.377796 0.505199 O\n0.385421 0.883075 0.011996 O\n0.382767 0.880983 0.509575 O\n0.885623 0.386024 0.017277 O\n0.877153 0.379011 0.501735 O\n0.888126 0.883669 0.014729 O\n0.882469 0.875612 0.504057 O\n0.096326 0.102853 0.140983 O\n0.083077 0.080246 0.635202 O\n0.086706 0.608075 0.141002 O\n0.070159 0.585802 0.634034 O\n0.577456 0.095989 0.135632 O\n0.577844 0.084783 0.634362 O\n0.591806 0.607672 0.142467 O\n0.574756 0.591343 0.635073 O\n0.437646 0.407236 0.361423 O\n0.446256 0.411019 0.868407 O\n0.435798 0.905540 0.362328 O\n0.452679 0.909356 0.866467 O\n0.939897 0.402460 0.356723 O\n0.942821 0.410695 0.868323 O\n0.940511 0.909816 0.362014 O\n0.944102 0.906336 0.866619 O\n0.335169 0.289760 0.136682 O\n0.328272 0.294473 0.635072 O\n0.330600 0.793931 0.137412 O\n0.324172 0.796459 0.634312 O\n0.837619 0.285769 0.142630 O\n0.823084 0.306554 0.636879 O\n0.830288 0.786049 0.133425 O\n0.820221 0.797828 0.632971 O\n0.196642 0.200500 0.357090 O\n0.191642 0.207693 0.867640 O\n0.197053 0.707903 0.356784 O\n0.199998 0.711156 0.867635 O\n0.687601 0.201386 0.361952 O\n0.688658 0.209721 0.866404 O\n0.697354 0.704649 0.356632 O\n0.700498 0.715869 0.867510 O\n0.429021 0.067624 0.249559 O\n0.428002 0.064495 0.743012 O\n0.430041 0.565350 0.248775 O\n0.440803 0.574158 0.758731 O\n0.933633 0.054518 0.239709 O\n0.939108 0.057248 0.750221 O\n0.924831 0.570233 0.248535 O\n0.939908 0.573861 0.760251 O\n0.172659 0.430427 0.240686 O\n0.191419 0.442363 0.751159 O\n0.174510 0.922889 0.247776 O\n0.192813 0.933327 0.760124 O\n0.672087 0.426754 0.247541 O\n0.686467 0.439279 0.759288 O\n0.681965 0.933447 0.241004 O\n0.679836 0.928105 0.751878 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.240014801698223,
"density_atomic": 0.07489936450977965,
"volume": 1922.5797300482816,
"volume_molar": 8.040309553245523,
"formula_full": "Sr12 Ca20 Mn12 Fe20 O80",
"formula_reduced": "Sr3Ca5Mn3(FeO4)5",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1084.92569275,
"energy_per_atom": -7.534206199652778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -964.82969275,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 147.7697567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.986000Z",
"spacegroup": 1
}
]
}