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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=10139",
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"results": [
{
"id": "mp-1233129",
"created_at": "2022-09-04T14:41:26.748279Z",
"structure_string": "Sr4 Ca1 Y2 Ru2 O12\n1.0\n5.826149 0.038635 0.038637\n0.046590 6.137071 0.231054\n0.093736 0.316648 8.541141\nSr Ca Y Ru O\n4 1 2 2 12\ndirect\n0.470972 0.360666 0.155215 Sr\n0.002099 0.932512 0.214932 Sr\n0.018010 0.000131 0.756146 Sr\n0.482073 0.543816 0.755978 Sr\n0.494016 0.660923 0.368368 Ca\n0.509058 0.075478 0.523989 Y\n0.986156 0.481943 0.988870 Y\n0.501219 0.965024 0.998830 Ru\n0.004462 0.549717 0.512661 Ru\n0.914462 0.545936 0.743529 O\n0.579198 0.974137 0.772315 O\n0.121181 0.540136 0.282945 O\n0.427224 0.994461 0.249768 O\n0.800562 0.821639 0.472205 O\n0.772981 0.177490 0.019866 O\n0.221209 0.300672 0.567541 O\n0.239579 0.754197 0.969849 O\n0.270270 0.227275 0.949524 O\n0.264874 0.769724 0.559404 O\n0.699104 0.697639 0.069761 O\n0.721292 0.366068 0.466742 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Y",
"Ru",
"O"
],
"chemical_system": "Ca-O-Ru-Sr-Y",
"density": 5.241438335879125,
"density_atomic": 0.06886821265846882,
"volume": 304.9302310798043,
"volume_molar": 8.744441778770991,
"formula_full": "Sr4 Ca1 Y2 Ru2 O12",
"formula_reduced": "Sr4CaY2(RuO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -156.74580107,
"energy_per_atom": -7.464085765238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.50180107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1701922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.383000Z",
"spacegroup": 1
},
{
"id": "mp-1099847",
"created_at": "2022-09-04T14:42:48.104098Z",
"structure_string": "Sr4 Ca28 Fe4 Co28 O80\n1.0\n-0.093216 0.004052 10.650337\n11.132184 0.004483 -0.096317\n-5.513554 15.228626 -5.271916\nSr Ca Fe Co O\n4 28 4 28 80\ndirect\n0.306551 0.563275 0.608882 Sr\n0.056996 0.294220 0.610096 Sr\n0.559540 0.295529 0.610059 Sr\n0.449570 0.199801 0.890159 Sr\n0.304778 0.065741 0.110323 Ca\n0.305678 0.063102 0.604102 Ca\n0.306366 0.567350 0.110995 Ca\n0.803127 0.066497 0.109490 Ca\n0.803808 0.063566 0.607610 Ca\n0.808154 0.566249 0.110613 Ca\n0.803677 0.567812 0.607490 Ca\n0.194851 0.431354 0.388149 Ca\n0.198443 0.434315 0.897007 Ca\n0.197313 0.931557 0.388979 Ca\n0.195329 0.936605 0.892811 Ca\n0.695258 0.432602 0.388996 Ca\n0.701364 0.433059 0.896616 Ca\n0.695578 0.934048 0.390134 Ca\n0.695380 0.938886 0.892566 Ca\n0.053618 0.295621 0.109383 Ca\n0.056399 0.793291 0.109691 Ca\n0.053348 0.793626 0.607797 Ca\n0.558113 0.291296 0.110320 Ca\n0.556655 0.792490 0.110913 Ca\n0.554915 0.795370 0.607804 Ca\n0.445825 0.205435 0.388678 Ca\n0.446585 0.707598 0.390093 Ca\n0.448543 0.714651 0.896050 Ca\n0.943046 0.204426 0.388082 Ca\n0.946583 0.207043 0.891335 Ca\n0.945236 0.704825 0.389760 Ca\n0.944597 0.711103 0.892948 Ca\n0.103106 0.595517 0.752807 Fe\n0.614226 0.597122 0.754640 Fe\n0.359640 0.412224 0.754849 Fe\n0.354893 0.907924 0.747722 Fe\n0.005169 0.002428 0.002126 Co\n0.003285 0.995850 0.496132 Co\n0.006613 0.501603 0.001733 Co\n0.001355 0.498828 0.495557 Co\n0.506352 0.999654 0.003340 Co\n0.504764 0.997990 0.496505 Co\n0.507975 0.499918 0.001819 Co\n0.504195 0.499445 0.495853 Co\n0.256238 0.251519 0.004165 Co\n0.251925 0.245299 0.494001 Co\n0.255313 0.751178 0.000567 Co\n0.255164 0.749036 0.497735 Co\n0.757913 0.251169 0.003295 Co\n0.752307 0.247510 0.494777 Co\n0.756659 0.752130 0.001334 Co\n0.753618 0.749259 0.497900 Co\n0.107725 0.093156 0.248430 Co\n0.104320 0.091695 0.750043 Co\n0.109371 0.594995 0.250232 Co\n0.608421 0.093047 0.250174 Co\n0.612811 0.091306 0.748539 Co\n0.608895 0.594052 0.249709 Co\n0.356626 0.406375 0.249145 Co\n0.357696 0.904816 0.249461 Co\n0.857190 0.405628 0.249503 Co\n0.860067 0.404888 0.753083 Co\n0.857456 0.904710 0.249559 Co\n0.857663 0.903912 0.750149 Co\n0.119964 0.111468 0.485413 O\n0.124771 0.127647 0.990076 O\n0.117591 0.614383 0.484096 O\n0.126840 0.625887 0.989314 O\n0.622222 0.116965 0.482319 O\n0.626795 0.119089 0.993188 O\n0.620112 0.616912 0.486670 O\n0.629651 0.626625 0.990836 O\n0.136876 0.388761 0.016869 O\n0.132675 0.368556 0.502888 O\n0.133160 0.887306 0.014357 O\n0.137048 0.872781 0.510489 O\n0.637764 0.386861 0.017403 O\n0.638988 0.377618 0.507522 O\n0.633709 0.884102 0.016966 O\n0.638159 0.874290 0.510426 O\n0.368154 0.118994 0.484290 O\n0.373105 0.109451 0.991615 O\n0.368760 0.620250 0.481853 O\n0.377428 0.611911 0.988967 O\n0.868251 0.118762 0.485082 O\n0.876336 0.114154 0.988422 O\n0.867627 0.621817 0.485260 O\n0.876975 0.614708 0.986627 O\n0.383289 0.377696 0.013672 O\n0.384650 0.382992 0.503122 O\n0.385497 0.877760 0.014879 O\n0.384634 0.882645 0.510153 O\n0.887477 0.384558 0.013610 O\n0.883573 0.386468 0.507680 O\n0.885281 0.881585 0.015927 O\n0.887160 0.883380 0.509344 O\n0.088008 0.106427 0.142500 O\n0.085506 0.090348 0.640257 O\n0.088110 0.605803 0.143503 O\n0.079438 0.600383 0.639317 O\n0.587830 0.104105 0.143964 O\n0.590807 0.091150 0.638631 O\n0.588725 0.603885 0.142650 O\n0.587102 0.599841 0.639872 O\n0.445702 0.398035 0.356578 O\n0.454707 0.400733 0.862712 O\n0.445350 0.897099 0.357194 O\n0.447986 0.898999 0.858431 O\n0.942506 0.397053 0.357573 O\n0.950676 0.396156 0.858893 O\n0.943971 0.895634 0.357795 O\n0.946563 0.898295 0.857940 O\n0.335935 0.288745 0.141174 O\n0.330656 0.291874 0.642303 O\n0.335622 0.788953 0.141089 O\n0.335320 0.790970 0.636471 O\n0.837956 0.289869 0.142333 O\n0.831218 0.289719 0.644968 O\n0.838013 0.788824 0.141656 O\n0.836645 0.790351 0.641624 O\n0.195059 0.209215 0.355439 O\n0.187658 0.208843 0.859208 O\n0.195528 0.711304 0.357538 O\n0.197428 0.718263 0.862772 O\n0.695868 0.211373 0.356193 O\n0.695066 0.206405 0.858011 O\n0.693490 0.710735 0.357094 O\n0.703240 0.721390 0.864524 O\n0.425026 0.067275 0.249614 O\n0.425406 0.063789 0.741675 O\n0.425298 0.568131 0.249600 O\n0.433812 0.574422 0.758527 O\n0.924960 0.066637 0.249281 O\n0.921308 0.068407 0.749673 O\n0.926478 0.567993 0.250291 O\n0.920854 0.570974 0.750959 O\n0.174831 0.432945 0.249295 O\n0.180625 0.441260 0.759439 O\n0.175278 0.931887 0.249069 O\n0.174207 0.929928 0.750767 O\n0.675177 0.432244 0.249288 O\n0.681891 0.440095 0.759858 O\n0.675704 0.931704 0.250057 O\n0.674760 0.928618 0.750249 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.253763943438467,
"density_atomic": 0.07973874089423094,
"volume": 1805.8975898679926,
"volume_molar": 7.552339919673473,
"formula_full": "Sr4 Ca28 Fe4 Co28 O80",
"formula_reduced": "SrCa7FeCo7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1006.38119897,
"energy_per_atom": -6.988758326180555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -896.5331989700001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 113.9802991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.685000Z",
"spacegroup": 1
},
{
"id": "mp-1099745",
"created_at": "2022-09-04T14:45:36.608264Z",
"structure_string": "Sr4 Ca28 Fe8 Co24 O80\n1.0\n-0.036398 0.007071 10.660556\n11.161460 0.007159 -0.037604\n-5.552895 15.220941 -5.302001\nSr Ca Fe Co O\n4 28 8 24 80\ndirect\n0.302812 0.561227 0.607308 Sr\n0.054714 0.297241 0.609537 Sr\n0.555711 0.293589 0.610401 Sr\n0.450524 0.200828 0.890809 Sr\n0.304417 0.069404 0.108588 Ca\n0.301961 0.065781 0.605071 Ca\n0.306375 0.567903 0.111609 Ca\n0.805665 0.064451 0.108546 Ca\n0.801794 0.065557 0.606412 Ca\n0.808683 0.565890 0.110577 Ca\n0.809109 0.567086 0.606004 Ca\n0.189174 0.433190 0.387696 Ca\n0.197038 0.434558 0.896918 Ca\n0.193019 0.930628 0.389322 Ca\n0.195894 0.936898 0.894715 Ca\n0.701656 0.434544 0.389987 Ca\n0.701658 0.431443 0.897762 Ca\n0.696422 0.930033 0.388762 Ca\n0.696921 0.937114 0.894914 Ca\n0.056195 0.293537 0.108717 Ca\n0.052075 0.793545 0.108821 Ca\n0.054454 0.787145 0.604616 Ca\n0.558266 0.291939 0.110130 Ca\n0.556149 0.792418 0.111300 Ca\n0.555566 0.793835 0.608092 Ca\n0.443033 0.207640 0.388151 Ca\n0.448140 0.705647 0.388706 Ca\n0.446481 0.714468 0.896079 Ca\n0.941709 0.208462 0.389297 Ca\n0.950029 0.209522 0.894720 Ca\n0.947137 0.703628 0.389515 Ca\n0.945113 0.714997 0.895366 Ca\n0.103836 0.088520 0.749850 Fe\n0.105278 0.597633 0.752974 Fe\n0.611733 0.597050 0.754108 Fe\n0.359329 0.412559 0.755346 Fe\n0.354663 0.909224 0.248779 Fe\n0.356131 0.907011 0.748158 Fe\n0.857465 0.410676 0.753344 Fe\n0.854777 0.908074 0.750757 Fe\n0.005732 0.001292 0.000997 Co\n0.003818 0.997886 0.498063 Co\n0.006869 0.500805 0.001288 Co\n0.001560 0.498163 0.494145 Co\n0.507162 0.000024 0.003350 Co\n0.502384 0.993659 0.492880 Co\n0.507995 0.500572 0.001778 Co\n0.504772 0.499109 0.495926 Co\n0.257021 0.251933 0.002270 Co\n0.247927 0.245462 0.491667 Co\n0.256516 0.752108 0.003031 Co\n0.254742 0.748447 0.497763 Co\n0.759491 0.250134 0.004129 Co\n0.752765 0.247598 0.495837 Co\n0.755868 0.750545 0.001177 Co\n0.758006 0.749489 0.499907 Co\n0.104316 0.092606 0.247860 Co\n0.109570 0.594528 0.249547 Co\n0.608942 0.094236 0.249896 Co\n0.610795 0.091931 0.749613 Co\n0.608907 0.593788 0.249669 Co\n0.357763 0.406664 0.249510 Co\n0.857964 0.406160 0.249556 Co\n0.857235 0.905019 0.249849 Co\n0.124670 0.121136 0.483670 O\n0.123617 0.121799 0.988511 O\n0.117755 0.615237 0.480086 O\n0.126994 0.628112 0.989484 O\n0.616533 0.113346 0.485288 O\n0.630129 0.119203 0.993563 O\n0.628252 0.626155 0.486829 O\n0.623479 0.617432 0.992031 O\n0.139470 0.385153 0.015862 O\n0.126168 0.376226 0.504006 O\n0.137271 0.884662 0.017715 O\n0.134190 0.880090 0.508724 O\n0.642464 0.381734 0.019174 O\n0.628315 0.382804 0.505252 O\n0.633350 0.877728 0.014738 O\n0.637190 0.881631 0.514370 O\n0.367990 0.109677 0.480466 O\n0.374969 0.116453 0.993887 O\n0.379318 0.612425 0.485519 O\n0.371971 0.616736 0.985009 O\n0.870256 0.112020 0.484470 O\n0.874431 0.116915 0.986773 O\n0.874371 0.615054 0.482222 O\n0.874630 0.617030 0.989073 O\n0.390535 0.389809 0.014545 O\n0.376704 0.370907 0.503394 O\n0.383228 0.879163 0.014774 O\n0.389818 0.883857 0.507817 O\n0.887297 0.381492 0.013863 O\n0.880833 0.387875 0.510167 O\n0.887461 0.885533 0.016618 O\n0.881807 0.876007 0.509921 O\n0.085943 0.103547 0.141578 O\n0.087605 0.093719 0.638655 O\n0.086656 0.604080 0.141838 O\n0.079357 0.598628 0.638077 O\n0.587923 0.102645 0.143014 O\n0.591961 0.094971 0.642232 O\n0.586920 0.603859 0.142218 O\n0.588760 0.600160 0.640360 O\n0.445993 0.397784 0.356962 O\n0.456709 0.401909 0.863814 O\n0.450331 0.890893 0.356534 O\n0.448223 0.901124 0.860004 O\n0.940237 0.401206 0.359989 O\n0.952109 0.396659 0.861530 O\n0.943411 0.895700 0.357187 O\n0.950645 0.898554 0.860797 O\n0.337085 0.291285 0.142172 O\n0.331127 0.291369 0.642865 O\n0.338936 0.784981 0.140090 O\n0.336773 0.790821 0.636649 O\n0.841369 0.287919 0.144114 O\n0.828138 0.288046 0.641749 O\n0.836038 0.788585 0.142669 O\n0.840676 0.786877 0.640297 O\n0.192039 0.210525 0.354497 O\n0.192994 0.212500 0.859617 O\n0.197533 0.709648 0.357083 O\n0.197859 0.720034 0.861062 O\n0.694670 0.210486 0.356994 O\n0.693739 0.207385 0.857676 O\n0.695529 0.710055 0.357256 O\n0.703389 0.719090 0.862879 O\n0.423854 0.069031 0.249177 O\n0.422972 0.062997 0.742023 O\n0.426098 0.568018 0.249830 O\n0.432053 0.573636 0.757869 O\n0.923642 0.067549 0.249751 O\n0.921118 0.069831 0.749874 O\n0.927263 0.566875 0.249705 O\n0.922879 0.572203 0.751675 O\n0.175188 0.432546 0.249121 O\n0.180439 0.442054 0.759547 O\n0.173171 0.931002 0.249300 O\n0.173559 0.928495 0.750290 O\n0.675915 0.432124 0.248860 O\n0.680221 0.438866 0.759910 O\n0.674754 0.932464 0.250141 O\n0.673506 0.926808 0.751176 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.228295341812704,
"density_atomic": 0.0794735323070775,
"volume": 1811.9239930546803,
"volume_molar": 7.577542592080935,
"formula_full": "Sr4 Ca28 Fe8 Co24 O80",
"formula_reduced": "SrCa7Fe2(Co3O10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1015.59237154,
"energy_per_atom": -7.052724802361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -903.27237154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.9980497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.281000Z",
"spacegroup": 1
},
{
"id": "mp-1247585",
"created_at": "2022-09-04T14:46:11.961473Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O80\n1.0\n10.954373 -0.019409 -0.016574\n-0.023989 15.477859 0.038237\n-0.013724 0.029033 10.911775\nSr Ca Mn Al O\n4 28 24 8 80\ndirect\n0.999705 0.122146 0.495451 Sr\n0.497504 0.361721 0.012667 Sr\n0.252932 0.383662 0.256749 Sr\n0.272687 0.125889 0.265049 Sr\n0.019666 0.123054 0.005438 Ca\n0.996352 0.610422 0.519191 Ca\n0.009841 0.607144 0.987461 Ca\n0.501896 0.125095 0.518098 Ca\n0.521074 0.115370 0.973291 Ca\n0.533738 0.622422 0.494842 Ca\n0.543233 0.626347 0.003461 Ca\n0.470068 0.385540 0.508716 Ca\n0.499681 0.872111 0.985812 Ca\n0.495454 0.872358 0.498439 Ca\n0.974583 0.382870 0.004775 Ca\n0.988503 0.383816 0.514160 Ca\n0.985193 0.869517 0.012787 Ca\n0.961881 0.880355 0.517288 Ca\n0.244599 0.386015 0.744827 Ca\n0.221109 0.898296 0.252756 Ca\n0.241585 0.888772 0.780077 Ca\n0.746452 0.391877 0.251536 Ca\n0.711929 0.385325 0.743036 Ca\n0.740075 0.862568 0.243428 Ca\n0.724616 0.874117 0.745712 Ca\n0.279461 0.121441 0.752343 Ca\n0.277954 0.616524 0.257685 Ca\n0.246026 0.616852 0.725707 Ca\n0.719955 0.114752 0.227489 Ca\n0.712267 0.110475 0.730789 Ca\n0.759646 0.618850 0.246594 Ca\n0.776069 0.621076 0.759355 Ca\n0.995016 0.009488 0.249597 Mn\n0.000031 0.994978 0.755166 Mn\n0.999384 0.487563 0.251373 Mn\n0.006261 0.496818 0.754293 Mn\n0.502632 0.503626 0.243466 Mn\n0.499152 0.504872 0.739719 Mn\n0.251390 0.996070 0.005172 Mn\n0.245853 0.503181 0.497447 Mn\n0.745837 0.994521 0.000151 Mn\n0.725590 0.001832 0.501496 Mn\n0.749442 0.498535 0.999790 Mn\n0.753335 0.496292 0.500113 Mn\n0.259541 0.737860 0.979380 Mn\n0.249268 0.760164 0.456607 Mn\n0.754998 0.242661 0.977983 Mn\n0.748973 0.252748 0.497640 Mn\n0.764945 0.749248 0.003798 Mn\n0.760405 0.747802 0.507731 Mn\n0.991025 0.253413 0.766031 Mn\n0.999883 0.761490 0.272347 Mn\n0.004359 0.751885 0.765716 Mn\n0.488736 0.251174 0.749062 Mn\n0.516799 0.747133 0.257426 Mn\n0.510625 0.744767 0.758806 Mn\n0.500489 0.979423 0.232041 Al\n0.484029 0.989089 0.747738 Al\n0.232830 0.999289 0.521264 Al\n0.233578 0.496265 0.016006 Al\n0.234713 0.259113 0.969441 Al\n0.272464 0.244040 0.489091 Al\n0.041418 0.239601 0.243275 Al\n0.525214 0.261080 0.279286 Al\n0.532602 0.208343 0.138088 O\n0.596149 0.268488 0.607890 O\n0.613812 0.773063 0.107115 O\n0.602693 0.767637 0.607791 O\n0.404699 0.231288 0.381657 O\n0.379294 0.221918 0.912747 O\n0.413931 0.727418 0.398488 O\n0.422330 0.729239 0.916832 O\n0.953915 0.141035 0.242319 O\n0.920409 0.243189 0.938930 O\n0.924310 0.735852 0.424833 O\n0.921935 0.734508 0.927464 O\n0.134077 0.232685 0.378307 O\n0.142101 0.214036 0.851673 O\n0.172907 0.749146 0.282348 O\n0.176025 0.741832 0.814300 O\n0.675718 0.243906 0.334180 O\n0.636446 0.238992 0.847751 O\n0.669538 0.729284 0.360653 O\n0.668522 0.737086 0.856742 O\n0.342077 0.257787 0.645877 O\n0.904279 0.250024 0.604187 O\n0.869807 0.759483 0.157344 O\n0.865620 0.779317 0.652025 O\n0.363772 0.491032 0.119974 O\n0.354867 0.488980 0.641655 O\n0.355046 0.002646 0.164845 O\n0.342257 0.988682 0.650473 O\n0.861706 0.499070 0.147283 O\n0.860260 0.477416 0.643286 O\n0.845770 0.986800 0.155100 O\n0.849418 0.997972 0.652225 O\n0.134134 0.024527 0.361438 O\n0.139394 0.028742 0.869194 O\n0.141964 0.511862 0.347160 O\n0.179285 0.516299 0.862699 O\n0.565213 0.038431 0.354820 O\n0.638749 0.001027 0.854986 O\n0.641898 0.517319 0.351236 O\n0.634791 0.517763 0.852671 O\n0.389371 0.006953 0.895454 O\n0.386334 0.514726 0.391307 O\n0.897630 0.514933 0.389701 O\n0.895911 0.503812 0.893391 O\n0.099439 0.482627 0.107408 O\n0.107939 0.490798 0.607498 O\n0.108391 0.998160 0.103838 O\n0.092873 0.988897 0.599454 O\n0.614133 0.489214 0.104545 O\n0.612232 0.476603 0.597775 O\n0.597678 0.990994 0.107585 O\n0.586041 0.986786 0.615365 O\n0.973018 0.340955 0.233443 O\n0.030235 0.376577 0.778350 O\n0.002526 0.889901 0.292988 O\n0.024972 0.872345 0.801298 O\n0.500436 0.373541 0.266629 O\n0.486104 0.378030 0.784847 O\n0.497465 0.870980 0.280584 O\n0.476964 0.867554 0.772552 O\n0.496343 0.124350 0.731718 O\n0.491762 0.629759 0.207914 O\n0.471295 0.628361 0.711628 O\n0.994836 0.626436 0.733566 O\n0.157787 0.223636 0.114149 O\n0.266233 0.120632 0.515319 O\n0.221319 0.628313 0.044824 O\n0.205275 0.651528 0.523858 O\n0.758379 0.120287 0.009318 O\n0.744615 0.127598 0.509855 O\n0.753289 0.628281 0.029746 O\n0.754580 0.622314 0.544879 O\n0.246925 0.360882 0.484938 O\n0.252628 0.371511 0.983791 O\n0.274372 0.889497 0.461386 O\n0.258681 0.859692 0.007012 O\n0.777457 0.372556 0.462832 O\n0.749707 0.362918 0.004350 O\n0.757724 0.882283 0.457281 O\n0.782386 0.877322 0.963055 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 3.847793451568883,
"density_atomic": 0.07783475231077953,
"volume": 1850.073337742954,
"volume_molar": 7.737084761257701,
"formula_full": "Sr4 Ca28 Mn24 Al8 O80",
"formula_reduced": "SrCa7Mn6Al2O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1099.29001271,
"energy_per_atom": -7.633958421597222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1004.29801271,
"band_gap": 0.0836000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.907000Z",
"spacegroup": 1
},
{
"id": "mp-1247679",
"created_at": "2022-09-04T14:43:21.693660Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O84\n1.0\n10.924900 -0.029268 -0.040388\n-0.039539 15.395705 0.031704\n-0.038973 0.023009 10.845590\nSr Ca Mn Al O\n4 28 24 8 84\ndirect\n0.002389 0.131167 0.492080 Sr\n0.498713 0.358693 0.010501 Sr\n0.229908 0.372124 0.261132 Sr\n0.255831 0.126299 0.248119 Sr\n0.011776 0.119705 0.998268 Ca\n0.010004 0.619104 0.510729 Ca\n0.019469 0.619143 0.997744 Ca\n0.525377 0.129961 0.511656 Ca\n0.522327 0.120884 0.974183 Ca\n0.529068 0.624078 0.495083 Ca\n0.539022 0.627841 0.006499 Ca\n0.493205 0.382169 0.512872 Ca\n0.500092 0.871608 0.979671 Ca\n0.490467 0.873870 0.496855 Ca\n0.975676 0.388688 0.005887 Ca\n0.990130 0.393554 0.499449 Ca\n0.976827 0.877075 0.001422 Ca\n0.979350 0.867446 0.523937 Ca\n0.237058 0.384256 0.740044 Ca\n0.242030 0.886473 0.249374 Ca\n0.233307 0.885833 0.756467 Ca\n0.734532 0.399038 0.257528 Ca\n0.724022 0.385697 0.747714 Ca\n0.739030 0.863739 0.243149 Ca\n0.728389 0.872615 0.750350 Ca\n0.284449 0.120585 0.745304 Ca\n0.264913 0.615241 0.267064 Ca\n0.239302 0.621057 0.730991 Ca\n0.714611 0.124953 0.241734 Ca\n0.736770 0.113736 0.750405 Ca\n0.779194 0.627185 0.256819 Ca\n0.781009 0.628089 0.762379 Ca\n0.006186 0.986632 0.251776 Mn\n0.996942 0.994644 0.761625 Mn\n0.997305 0.502668 0.251012 Mn\n0.004566 0.501908 0.755450 Mn\n0.498493 0.503219 0.245097 Mn\n0.501774 0.504571 0.741355 Mn\n0.253832 0.001676 0.000900 Mn\n0.249496 0.501399 0.500661 Mn\n0.748694 0.997447 -0.000676 Mn\n0.735945 0.996312 0.516144 Mn\n0.750404 0.502430 0.001348 Mn\n0.753738 0.501669 0.501029 Mn\n0.266002 0.736463 0.991101 Mn\n0.245544 0.758453 0.481016 Mn\n0.774270 0.241662 0.981215 Mn\n0.756873 0.250685 0.492458 Mn\n0.758691 0.749622 0.003901 Mn\n0.757496 0.748150 0.507182 Mn\n0.993530 0.261671 0.749170 Mn\n0.003939 0.748430 0.260451 Mn\n0.007861 0.751129 0.760071 Mn\n0.507212 0.250858 0.747891 Mn\n0.510007 0.746124 0.259880 Mn\n0.506606 0.744976 0.753274 Mn\n0.505890 0.979770 0.226101 Al\n0.485992 0.992242 0.743178 Al\n0.225542 0.000304 0.519487 Al\n0.235598 0.495711 0.020642 Al\n0.245085 0.252682 0.945498 Al\n0.278134 0.241970 0.499202 Al\n0.969580 0.262874 0.255261 Al\n0.507085 0.263177 0.281576 Al\n0.131145 0.779458 0.618152 O\n0.529227 0.216361 0.138588 O\n0.627111 0.275433 0.620218 O\n0.606133 0.767734 0.108504 O\n0.601518 0.768945 0.605965 O\n0.378088 0.233167 0.368346 O\n0.392037 0.227944 0.883189 O\n0.407414 0.734334 0.404508 O\n0.416290 0.727099 0.908335 O\n0.860782 0.210984 0.350627 O\n0.897890 0.190889 0.844229 O\n0.906004 0.731242 0.414743 O\n0.907720 0.730745 0.905937 O\n0.107571 0.225082 0.314472 O\n0.153599 0.237131 0.806668 O\n0.173460 0.747086 0.298172 O\n0.148885 0.727588 0.861355 O\n0.629046 0.232187 0.375858 O\n0.640576 0.233793 0.863957 O\n0.662961 0.731361 0.360534 O\n0.658743 0.737352 0.859624 O\n0.379435 0.262006 0.627842 O\n0.919176 0.247742 0.099390 O\n0.906614 0.262114 0.597162 O\n0.871280 0.772944 0.145136 O\n0.861110 0.774685 0.654475 O\n0.364343 0.478952 0.125553 O\n0.360086 0.479834 0.638538 O\n0.363051 0.004504 0.157192 O\n0.349753 0.997882 0.635276 O\n0.856201 0.486657 0.144151 O\n0.861131 0.481958 0.643059 O\n0.851811 0.996501 0.174754 O\n0.857087 0.989282 0.654495 O\n0.129792 0.019722 0.368716 O\n0.146326 0.025643 0.857999 O\n0.139628 0.506869 0.357500 O\n0.179703 0.512904 0.864673 O\n0.571707 0.036985 0.349904 O\n0.641178 0.000492 0.857686 O\n0.642774 0.523675 0.349920 O\n0.635256 0.525345 0.858415 O\n0.391985 0.011961 0.889130 O\n0.391372 0.509430 0.389487 O\n0.898958 0.009638 0.909917 O\n0.895275 0.524488 0.391195 O\n0.896495 0.517241 0.898219 O\n0.101202 0.479837 0.112918 O\n0.113603 0.491473 0.613943 O\n0.110524 0.992220 0.107356 O\n0.094278 0.987515 0.615008 O\n0.609411 0.484241 0.106198 O\n0.615417 0.482966 0.600577 O\n0.609863 0.981037 0.103263 O\n0.593308 0.977580 0.615322 O\n0.982689 0.377091 0.279676 O\n0.013596 0.380550 0.788070 O\n0.011277 0.871368 0.301368 O\n0.022249 0.869519 0.799185 O\n0.508979 0.377387 0.277454 O\n0.500915 0.379227 0.785231 O\n0.491155 0.870651 0.275940 O\n0.466409 0.868251 0.764717 O\n0.510841 0.124326 0.724351 O\n0.478701 0.626534 0.212301 O\n0.465650 0.627120 0.709391 O\n0.999823 0.626314 0.213201 O\n0.001988 0.626566 0.721839 O\n0.205073 0.170085 0.045348 O\n0.231865 0.131387 0.526330 O\n0.240158 0.622202 0.049669 O\n0.230550 0.636979 0.514008 O\n0.738743 0.121676 0.027704 O\n0.743996 0.118258 0.531161 O\n0.749992 0.628573 0.040192 O\n0.746822 0.626949 0.548285 O\n0.207521 0.345587 0.497560 O\n0.245841 0.363396 0.988814 O\n0.272680 0.889559 0.463400 O\n0.271192 0.857123 0.017453 O\n0.765979 0.378960 0.462093 O\n0.761006 0.367181 0.972953 O\n0.763695 0.881130 0.458800 O\n0.764424 0.874971 0.973086 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 3.960741393244835,
"density_atomic": 0.08113385639302335,
"volume": 1824.1460048819574,
"volume_molar": 7.422475681209996,
"formula_full": "Sr4 Ca28 Mn24 Al8 O84",
"formula_reduced": "SrCa7Mn6Al2O21",
"formula_anonymous": "AB2C6D7E21",
"energy": -1129.45841763,
"energy_per_atom": -7.631475794797297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1031.71841763,
"band_gap": 0.1230000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 88.0000015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.251000Z",
"spacegroup": 1
},
{
"id": "mp-1247617",
"created_at": "2022-09-04T14:44:10.223223Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O88\n1.0\n10.863074 -0.023064 -0.060379\n-0.031841 15.279474 0.047636\n-0.059320 0.033826 10.816441\nSr Ca Mn Al O\n4 28 24 8 88\ndirect\n0.005879 0.118257 0.501385 Sr\n0.499648 0.367650 0.005116 Sr\n0.237320 0.377365 0.254028 Sr\n0.256141 0.118430 0.254455 Sr\n0.022874 0.118498 0.985469 Ca\n0.020992 0.627654 0.500332 Ca\n0.020574 0.626906 0.996850 Ca\n0.525657 0.126832 0.507307 Ca\n0.528133 0.121481 0.974161 Ca\n0.520956 0.625585 0.499579 Ca\n0.527785 0.629849 0.998396 Ca\n0.479319 0.383347 0.511275 Ca\n0.496094 0.875601 0.979309 Ca\n0.482117 0.871900 0.510543 Ca\n0.971200 0.382189 0.000068 Ca\n0.974112 0.388413 0.506589 Ca\n0.981788 0.874901 0.010339 Ca\n0.974205 0.872593 0.507411 Ca\n0.235982 0.380290 0.740899 Ca\n0.222916 0.879467 0.245789 Ca\n0.237327 0.876213 0.757493 Ca\n0.735564 0.389142 0.251877 Ca\n0.729678 0.373672 0.749619 Ca\n0.743085 0.866911 0.244786 Ca\n0.727209 0.874776 0.742776 Ca\n0.276715 0.117166 0.739430 Ca\n0.265625 0.621356 0.258302 Ca\n0.258481 0.630477 0.746225 Ca\n0.748757 0.120012 0.252835 Ca\n0.765500 0.118660 0.755619 Ca\n0.777148 0.626337 0.254111 Ca\n0.775108 0.624554 0.758526 Ca\n0.995319 0.992636 0.253436 Mn\n0.998752 0.995773 0.755795 Mn\n0.998955 0.503234 0.252008 Mn\n0.005307 0.500264 0.752963 Mn\n0.498833 0.504327 0.246786 Mn\n0.505907 0.501245 0.741288 Mn\n0.258066 0.001412 0.001763 Mn\n0.247711 0.501355 0.502730 Mn\n0.751760 0.996794 0.994333 Mn\n0.743698 0.998982 0.500993 Mn\n0.750369 0.502613 0.003539 Mn\n0.750784 0.502396 0.499616 Mn\n0.249677 0.745079 0.994537 Mn\n0.251338 0.753610 0.497352 Mn\n0.756804 0.244011 0.003884 Mn\n0.750823 0.251379 0.504478 Mn\n0.752095 0.750276 0.998408 Mn\n0.752289 0.747594 0.501971 Mn\n0.992805 0.249923 0.756810 Mn\n0.004160 0.747416 0.252826 Mn\n0.000045 0.751267 0.749715 Mn\n0.501330 0.248333 0.744235 Mn\n0.509500 0.747051 0.256888 Mn\n0.499604 0.748870 0.749112 Mn\n0.511508 0.978264 0.225978 Al\n0.498590 0.998175 0.742228 Al\n0.230540 0.993643 0.516775 Al\n0.231846 0.496950 0.016505 Al\n0.251592 0.253179 0.950704 Al\n0.278187 0.241840 0.483836 Al\n0.978675 0.267724 0.278696 Al\n0.520965 0.263332 0.275899 Al\n0.116378 0.769492 0.113310 O\n0.104091 0.769949 0.600563 O\n0.560990 0.234727 0.125387 O\n0.607171 0.274378 0.604559 O\n0.601231 0.769208 0.102157 O\n0.600468 0.763281 0.601503 O\n0.392571 0.227281 0.363659 O\n0.397366 0.229523 0.886048 O\n0.391525 0.727628 0.390091 O\n0.400320 0.731152 0.899154 O\n0.887112 0.232148 0.400797 O\n0.902915 0.235342 0.901562 O\n0.897164 0.728747 0.397588 O\n0.895985 0.728423 0.895847 O\n0.124456 0.230313 0.331670 O\n0.155918 0.236622 0.817567 O\n0.149302 0.729707 0.353136 O\n0.142785 0.732667 0.850226 O\n0.649229 0.231229 0.362875 O\n0.648124 0.232846 0.854994 O\n0.654328 0.726237 0.358891 O\n0.645529 0.730227 0.851727 O\n0.362267 0.262974 0.631850 O\n0.350500 0.769374 0.646404 O\n0.885843 0.250020 0.144675 O\n0.866285 0.276770 0.639532 O\n0.858780 0.768120 0.142465 O\n0.855079 0.772613 0.646788 O\n0.365476 0.482748 0.124777 O\n0.356382 0.481461 0.643203 O\n0.365605 0.999092 0.157598 O\n0.360040 0.988222 0.629045 O\n0.856808 0.482482 0.145703 O\n0.857522 0.479276 0.649225 O\n0.856437 0.982036 0.142865 O\n0.861234 0.979540 0.646423 O\n0.136772 0.010238 0.367834 O\n0.149687 0.023001 0.862952 O\n0.146768 0.516849 0.354892 O\n0.164115 0.513082 0.858801 O\n0.581081 0.040694 0.342670 O\n0.644073 0.012873 0.852434 O\n0.645329 0.523616 0.352574 O\n0.633728 0.520213 0.864777 O\n0.395070 0.016187 0.888362 O\n0.390461 0.514412 0.394107 O\n0.874303 0.023294 0.377904 O\n0.895505 0.017968 0.896287 O\n0.898276 0.523362 0.395624 O\n0.899174 0.514785 0.896672 O\n0.099925 0.478771 0.110732 O\n0.107777 0.481805 0.607458 O\n0.107925 0.996224 0.114019 O\n0.104380 0.978517 0.617684 O\n0.611240 0.485832 0.113726 O\n0.612251 0.483200 0.599195 O\n0.610710 0.978474 0.098500 O\n0.603853 0.983495 0.602712 O\n0.998789 0.381148 0.289190 O\n0.018965 0.374544 0.783629 O\n0.005734 0.867277 0.287910 O\n0.016331 0.874727 0.797214 O\n0.504813 0.378394 0.283025 O\n0.500554 0.377077 0.780238 O\n0.500243 0.870158 0.284442 O\n0.504717 0.873996 0.771763 O\n0.500854 0.124853 0.718377 O\n0.480800 0.627871 0.208195 O\n0.477288 0.623569 0.721168 O\n0.987804 0.127589 0.722953 O\n0.995498 0.623490 0.209743 O\n0.995453 0.624661 0.715005 O\n0.214110 0.170863 0.053454 O\n0.245694 0.126022 0.517334 O\n0.248667 0.620475 0.034492 O\n0.239403 0.624388 0.535790 O\n0.741787 0.120974 0.034593 O\n0.742036 0.127438 0.542192 O\n0.743448 0.627157 0.037454 O\n0.743654 0.624758 0.545119 O\n0.239774 0.359860 0.481908 O\n0.250762 0.366237 0.988849 O\n0.264976 0.879126 0.458924 O\n0.276437 0.867197 0.990410 O\n0.760209 0.378065 0.460467 O\n0.749639 0.370866 0.981324 O\n0.752699 0.874841 0.459372 O\n0.761982 0.873917 0.958443 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.083676567203347,
"density_atomic": 0.08466763395503421,
"volume": 1795.255080361937,
"volume_molar": 7.112683417134669,
"formula_full": "Sr4 Ca28 Mn24 Al8 O88",
"formula_reduced": "SrCa7Mn6Al2O22",
"formula_anonymous": "AB2C6D7E22",
"energy": -1157.3303988500002,
"energy_per_atom": -7.614015781907896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1056.84239885,
"band_gap": 0.0388999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.451000Z",
"spacegroup": 1
},
{
"id": "mp-1247705",
"created_at": "2022-09-04T14:41:57.501126Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O92\n1.0\n10.789623 -0.005755 -0.032050\n-0.007864 15.141298 0.017808\n-0.031245 0.012627 10.740419\nSr Ca Mn Al O\n4 28 24 8 92\ndirect\n0.011984 0.121912 0.499204 Sr\n0.493356 0.373394 0.998610 Sr\n0.242787 0.378245 0.251080 Sr\n0.247064 0.120629 0.260224 Sr\n0.017269 0.120125 0.995296 Ca\n0.021613 0.624593 0.495181 Ca\n0.024098 0.624389 0.996928 Ca\n0.514406 0.131119 0.504205 Ca\n0.527070 0.123958 0.977775 Ca\n0.523289 0.624185 0.498983 Ca\n0.515677 0.622155 0.995990 Ca\n0.478330 0.380677 0.512084 Ca\n0.483582 0.871911 0.991402 Ca\n0.480312 0.870827 0.512114 Ca\n0.976972 0.382222 0.003234 Ca\n0.981201 0.375046 0.500505 Ca\n0.979412 0.875814 0.008003 Ca\n0.976373 0.875759 0.502734 Ca\n0.228200 0.374785 0.732878 Ca\n0.226976 0.875964 0.246817 Ca\n0.234004 0.875056 0.750618 Ca\n0.742837 0.382450 0.249836 Ca\n0.728904 0.376013 0.747832 Ca\n0.741866 0.867762 0.246157 Ca\n0.724884 0.874907 0.744511 Ca\n0.273737 0.121562 0.735797 Ca\n0.272415 0.625625 0.251083 Ca\n0.269046 0.623202 0.756787 Ca\n0.767963 0.122258 0.253187 Ca\n0.766111 0.123927 0.755786 Ca\n0.773319 0.623778 0.254390 Ca\n0.772196 0.624511 0.754827 Ca\n0.997822 0.999828 0.249400 Mn\n0.998186 0.998013 0.754289 Mn\n0.003698 0.499919 0.247415 Mn\n0.002824 0.499820 0.750424 Mn\n0.501851 0.503897 0.250648 Mn\n0.498358 0.501337 0.751071 Mn\n0.255022 0.005029 0.000869 Mn\n0.250691 0.501070 0.500617 Mn\n0.750267 0.997498 0.994666 Mn\n0.741486 0.999660 0.501635 Mn\n0.750710 0.502569 0.000989 Mn\n0.751690 0.500439 0.501924 Mn\n0.250586 0.749747 0.003560 Mn\n0.251166 0.751477 0.499507 Mn\n0.756076 0.247229 0.000706 Mn\n0.750020 0.249907 0.503310 Mn\n0.749904 0.749224 0.998761 Mn\n0.750376 0.749497 0.500805 Mn\n0.999048 0.250058 0.744787 Mn\n0.001522 0.748976 0.249847 Mn\n0.001158 0.750536 0.750283 Mn\n0.500255 0.248303 0.742397 Mn\n0.502042 0.749714 0.252650 Mn\n0.499233 0.749867 0.751191 Mn\n0.515887 0.979485 0.231932 Al\n0.497280 0.998325 0.745105 Al\n0.233918 0.994112 0.517117 Al\n0.250562 0.499398 0.001730 Al\n0.254274 0.245447 0.957572 Al\n0.248462 0.247006 0.493146 Al\n0.985191 0.250431 0.269959 Al\n0.522189 0.263487 0.273002 Al\n0.105273 0.265051 0.604811 O\n0.106141 0.770972 0.104638 O\n0.104827 0.772902 0.602861 O\n0.574517 0.241980 0.119657 O\n0.602053 0.268491 0.598768 O\n0.607464 0.773036 0.105557 O\n0.605257 0.767048 0.604544 O\n0.392392 0.227230 0.359488 O\n0.397982 0.232153 0.884328 O\n0.396759 0.727768 0.397420 O\n0.397125 0.732898 0.898560 O\n0.887964 0.235900 0.401141 O\n0.899353 0.233247 0.903393 O\n0.896098 0.731058 0.396260 O\n0.895941 0.727661 0.895366 O\n0.135738 0.242006 0.354843 O\n0.140086 0.228833 0.844802 O\n0.147378 0.730825 0.352481 O\n0.148230 0.732505 0.853346 O\n0.651365 0.229446 0.359566 O\n0.647218 0.231694 0.856535 O\n0.648155 0.727348 0.354366 O\n0.644861 0.729311 0.854153 O\n0.358681 0.261768 0.634430 O\n0.356169 0.772907 0.147818 O\n0.353667 0.769830 0.646930 O\n0.864215 0.269449 0.143149 O\n0.850956 0.270060 0.649834 O\n0.857364 0.767706 0.142970 O\n0.855619 0.772675 0.646054 O\n0.362098 0.490184 0.139723 O\n0.354538 0.482316 0.645951 O\n0.366521 0.997486 0.163779 O\n0.359745 0.984849 0.635347 O\n0.857892 0.482977 0.143180 O\n0.855398 0.479503 0.647354 O\n0.855482 0.978899 0.142765 O\n0.853034 0.977194 0.643043 O\n0.135802 0.006872 0.366690 O\n0.146185 0.026204 0.859945 O\n0.146986 0.519829 0.354111 O\n0.146772 0.511962 0.856690 O\n0.600902 0.034689 0.351877 O\n0.643958 0.015603 0.853166 O\n0.646910 0.521613 0.355773 O\n0.643829 0.519853 0.856368 O\n0.392187 0.020281 0.893445 O\n0.395069 0.521079 0.395895 O\n0.390465 0.512290 0.892986 O\n0.877109 0.018733 0.384079 O\n0.895717 0.017384 0.897389 O\n0.897070 0.517120 0.395043 O\n0.896024 0.518467 0.897297 O\n0.107196 0.487009 0.103940 O\n0.104063 0.479845 0.603630 O\n0.109640 0.984625 0.108847 O\n0.103128 0.979831 0.616899 O\n0.612685 0.483171 0.111725 O\n0.605594 0.484305 0.604173 O\n0.608182 0.981496 0.097789 O\n0.603766 0.981397 0.603789 O\n0.007795 0.373762 0.272220 O\n0.010105 0.374357 0.788259 O\n0.003878 0.873897 0.286030 O\n0.012042 0.875143 0.794919 O\n0.504883 0.379097 0.283541 O\n0.509399 0.374962 0.773802 O\n0.512328 0.872168 0.294294 O\n0.505632 0.874626 0.779788 O\n0.498265 0.123859 0.718355 O\n0.492554 0.627353 0.210437 O\n0.487743 0.625323 0.714092 O\n0.997148 0.129577 0.217333 O\n0.982155 0.123946 0.720379 O\n0.991788 0.625381 0.212148 O\n0.992184 0.625386 0.711385 O\n0.239772 0.145145 0.041921 O\n0.257401 0.118712 0.511728 O\n0.244128 0.627150 0.032520 O\n0.238580 0.625894 0.540701 O\n0.744834 0.123274 0.036718 O\n0.739669 0.124186 0.541582 O\n0.738003 0.625760 0.039366 O\n0.744881 0.625507 0.540717 O\n0.260114 0.374196 0.476932 O\n0.247755 0.356610 0.006665 O\n0.265429 0.878595 0.461761 O\n0.263483 0.881091 0.968193 O\n0.757929 0.375840 0.463348 O\n0.748729 0.374218 0.968825 O\n0.753399 0.875554 0.459877 O\n0.761405 0.873377 0.957919 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.238786357302388,
"density_atomic": 0.0889075144525645,
"volume": 1754.6323385660708,
"volume_molar": 6.773489054418497,
"formula_full": "Sr4 Ca28 Mn24 Al8 O92",
"formula_reduced": "SrCa7Mn6Al2O23",
"formula_anonymous": "AB2C6D7E23",
"energy": -1183.99537107,
"energy_per_atom": -7.589713917115384,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1080.75937107,
"band_gap": 0.1736999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0000049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.248000Z",
"spacegroup": 1
},
{
"id": "mp-1247701",
"created_at": "2022-09-04T14:43:56.928041Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O80\n1.0\n11.015245 -0.041137 -0.135507\n-0.052257 15.478677 -0.007979\n-0.131475 -0.000433 11.136750\nSr Ca Mn Cr O\n4 28 24 8 80\ndirect\n0.002661 0.114611 0.504166 Sr\n0.511933 0.376068 0.992923 Sr\n0.237112 0.388516 0.260163 Sr\n0.229464 0.121136 0.245766 Sr\n-0.000024 0.109317 0.006304 Ca\n0.006885 0.613079 0.505340 Ca\n0.004346 0.613230 0.007738 Ca\n0.544872 0.128150 0.486603 Ca\n0.547338 0.127465 0.986095 Ca\n0.541585 0.630344 0.482852 Ca\n0.542481 0.629408 0.983740 Ca\n0.515874 0.373316 0.495315 Ca\n0.518027 0.873580 0.991246 Ca\n0.519045 0.873321 0.491081 Ca\n0.960517 0.386541 0.003755 Ca\n0.956760 0.386611 0.503226 Ca\n0.958708 0.880629 0.001847 Ca\n0.957877 0.881447 0.500971 Ca\n0.227377 0.395645 0.759763 Ca\n0.227803 0.889887 0.272633 Ca\n0.227341 0.889876 0.770188 Ca\n0.755344 0.379528 0.254053 Ca\n0.750584 0.375506 0.751720 Ca\n0.755272 0.872472 0.256161 Ca\n0.753034 0.872829 0.753753 Ca\n0.226296 0.117118 0.747420 Ca\n0.229266 0.620330 0.245914 Ca\n0.227434 0.621352 0.747088 Ca\n0.776508 0.118009 0.252166 Ca\n0.781661 0.117868 0.754549 Ca\n0.782150 0.624338 0.253250 Ca\n0.781714 0.623786 0.753755 Ca\n0.994642 0.498354 0.254077 Mn\n0.992732 0.497798 0.752855 Mn\n0.506066 0.987785 0.236979 Mn\n0.505037 0.989269 0.739910 Mn\n0.508608 0.496076 0.238029 Mn\n0.502796 0.493359 0.734726 Mn\n0.243306 0.504461 0.017296 Mn\n0.245545 0.502894 0.520767 Mn\n0.747036 0.000496 0.998966 Mn\n0.744348 0.001128 0.499473 Mn\n0.747275 0.504429 0.996932 Mn\n0.742700 0.504096 0.497473 Mn\n0.272295 0.744782 0.962254 Mn\n0.274133 0.744075 0.462992 Mn\n0.758491 0.248314 0.002605 Mn\n0.752517 0.249043 0.503439 Mn\n0.756892 0.746592 0.001695 Mn\n0.756275 0.746190 0.502565 Mn\n0.995644 0.752067 0.259612 Mn\n0.994681 0.752108 0.759078 Mn\n0.513154 0.252797 0.256858 Mn\n0.511847 0.248409 0.752968 Mn\n0.512940 0.747170 0.250455 Mn\n0.512676 0.747207 0.751481 Mn\n0.995553 0.996842 0.252683 Cr\n0.996986 0.996534 0.754603 Cr\n0.240321 0.996337 0.017744 Cr\n0.242174 0.995804 0.523988 Cr\n0.267187 0.242594 0.948246 Cr\n0.269812 0.243894 0.467831 Cr\n0.984048 0.253345 0.267006 Cr\n0.991271 0.253528 0.767535 Cr\n0.588024 0.250722 0.099532 O\n0.591358 0.255179 0.596443 O\n0.587119 0.755820 0.092779 O\n0.586368 0.755430 0.593878 O\n0.396198 0.197694 0.369479 O\n0.396248 0.186175 0.860805 O\n0.399708 0.683451 0.350086 O\n0.399679 0.684523 0.852210 O\n0.901879 0.239097 0.412530 O\n0.920100 0.234862 0.919386 O\n0.904833 0.732942 0.416617 O\n0.905308 0.732698 0.916297 O\n0.152237 0.250338 0.341074 O\n0.169434 0.254604 0.805775 O\n0.161420 0.750059 0.314615 O\n0.160696 0.750732 0.813009 O\n0.657834 0.225126 0.357963 O\n0.661833 0.227689 0.856354 O\n0.659277 0.726441 0.355880 O\n0.659348 0.725648 0.855720 O\n0.857701 0.278100 0.145976 O\n0.862232 0.276095 0.645838 O\n0.856367 0.772143 0.148700 O\n0.855778 0.772390 0.648715 O\n0.358386 0.511183 0.155221 O\n0.346956 0.509040 0.667538 O\n0.352319 0.005399 0.162531 O\n0.347155 0.005193 0.673672 O\n0.851040 0.484209 0.138677 O\n0.844010 0.481985 0.638877 O\n0.848877 0.977872 0.140732 O\n0.848778 0.979828 0.641764 O\n0.147849 0.007958 0.369015 O\n0.148476 0.009518 0.865323 O\n0.159489 0.512062 0.371496 O\n0.156883 0.512016 0.869453 O\n0.627493 0.025779 0.352613 O\n0.632316 0.025353 0.852246 O\n0.632500 0.530094 0.348147 O\n0.626071 0.525926 0.847768 O\n0.879421 0.011745 0.389318 O\n0.885552 0.014254 0.894527 O\n0.886644 0.518509 0.392920 O\n0.886966 0.520397 0.890957 O\n0.097771 0.476640 0.119463 O\n0.095971 0.473001 0.618913 O\n0.101247 0.972931 0.111886 O\n0.102178 0.968265 0.614417 O\n0.601822 0.499363 0.093421 O\n0.589306 0.496696 0.584802 O\n0.597906 0.993874 0.089318 O\n0.594301 0.995029 0.589664 O\n0.995094 0.378642 0.296695 O\n0.998780 0.378475 0.799587 O\n-0.000607 0.873430 0.293551 O\n0.997143 0.873193 0.796103 O\n0.477623 0.378997 0.288737 O\n0.472387 0.374165 0.775658 O\n0.479626 0.870972 0.284374 O\n0.483064 0.871044 0.784482 O\n0.995607 0.128233 0.218967 O\n0.001918 0.127275 0.725683 O\n0.000770 0.627474 0.218888 O\n0.000027 0.627383 0.715637 O\n0.220888 0.137810 0.026814 O\n0.235709 0.133324 0.541147 O\n0.221082 0.633577 0.039428 O\n0.224739 0.632391 0.540669 O\n0.755881 0.122453 0.039513 O\n0.753200 0.124302 0.541143 O\n0.751340 0.626625 0.041639 O\n0.748244 0.625635 0.543572 O\n0.294237 0.366544 0.505081 O\n0.279701 0.363216 0.997411 O\n0.299977 0.876478 0.485688 O\n0.297430 0.877154 0.982365 O\n0.736403 0.379090 0.463827 O\n0.744241 0.379649 0.962405 O\n0.740110 0.873058 0.466110 O\n0.741447 0.873713 0.963307 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 3.924612144844654,
"density_atomic": 0.07584808057022317,
"volume": 1898.5318931924594,
"volume_molar": 7.939740484829358,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O80",
"formula_reduced": "SrCa7Mn6Cr2O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1121.39886484,
"energy_per_atom": -7.787492116944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1010.41486484,
"band_gap": 0.3769999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 119.9999158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.770000Z",
"spacegroup": 1
},
{
"id": "mp-1247588",
"created_at": "2022-09-04T14:43:05.695328Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O84\n1.0\n10.996254 -0.053083 -0.115032\n-0.070716 15.514679 -0.003859\n-0.111427 -0.001126 10.990452\nSr Ca Mn Cr O\n4 28 24 8 84\ndirect\n0.000213 0.114537 0.503938 Sr\n0.509501 0.384950 0.986207 Sr\n0.238062 0.386667 0.246079 Sr\n0.228677 0.119931 0.238379 Sr\n0.995360 0.108129 0.004043 Ca\n0.008927 0.624367 0.509488 Ca\n0.014145 0.622398 0.991874 Ca\n0.545287 0.126198 0.479110 Ca\n0.546382 0.128934 0.986806 Ca\n0.530321 0.630079 0.511118 Ca\n0.532893 0.621781 0.974240 Ca\n0.502161 0.380779 0.515551 Ca\n0.517682 0.859892 0.986296 Ca\n0.494298 0.866994 0.510269 Ca\n0.963692 0.388221 0.006335 Ca\n0.957711 0.387989 0.500225 Ca\n0.956150 0.879762 0.999143 Ca\n0.968794 0.871622 0.508942 Ca\n0.232959 0.405351 0.760143 Ca\n0.226889 0.887789 0.271525 Ca\n0.218869 0.871663 0.737490 Ca\n0.752852 0.383080 0.250693 Ca\n0.734191 0.385368 0.749137 Ca\n0.763484 0.869433 0.256665 Ca\n0.739666 0.865622 0.750154 Ca\n0.222704 0.109704 0.741035 Ca\n0.236942 0.625918 0.260654 Ca\n0.267596 0.630349 0.737973 Ca\n0.776812 0.118011 0.251678 Ca\n0.781822 0.118014 0.753027 Ca\n0.781696 0.621470 0.252596 Ca\n0.772248 0.623286 0.756807 Ca\n0.001737 0.502230 0.251225 Mn\n0.995484 0.500467 0.754063 Mn\n0.507132 0.982541 0.233418 Mn\n0.507870 0.990574 0.736953 Mn\n0.507540 0.496456 0.245273 Mn\n0.496044 0.503131 0.746259 Mn\n0.251432 0.520755 0.007778 Mn\n0.236374 0.497952 0.510071 Mn\n0.742974 0.999602 0.996871 Mn\n0.744831 0.997407 0.497200 Mn\n0.752177 0.504122 0.999746 Mn\n0.744641 0.504789 0.501184 Mn\n0.258893 0.755721 0.974122 Mn\n0.249558 0.751816 0.498126 Mn\n0.756197 0.249568 0.003205 Mn\n0.750716 0.249954 0.502358 Mn\n0.753828 0.745979 0.000045 Mn\n0.753550 0.746267 0.505232 Mn\n0.997674 0.750558 0.261390 Mn\n0.997083 0.750026 0.748981 Mn\n0.515398 0.258010 0.257271 Mn\n0.516233 0.248220 0.748860 Mn\n0.520836 0.748619 0.263284 Mn\n0.503315 0.747483 0.748195 Mn\n0.994049 0.996449 0.252115 Cr\n0.994981 0.993564 0.754275 Cr\n0.238666 0.992149 0.012034 Cr\n0.239384 0.998227 0.516979 Cr\n0.266779 0.233326 0.940513 Cr\n0.269481 0.241256 0.459157 Cr\n0.982961 0.253720 0.265537 Cr\n0.988277 0.256681 0.768370 Cr\n0.099402 0.770265 0.607418 O\n0.590068 0.254927 0.095302 O\n0.587587 0.252790 0.587317 O\n0.596181 0.754071 0.108689 O\n0.603879 0.763049 0.604447 O\n0.395476 0.192841 0.359375 O\n0.394670 0.185145 0.854198 O\n0.406402 0.696228 0.359775 O\n0.409591 0.730226 0.897359 O\n0.905087 0.243023 0.416038 O\n0.920302 0.237008 0.923507 O\n0.893502 0.730523 0.406599 O\n0.897480 0.732872 0.900655 O\n0.152204 0.248559 0.332158 O\n0.172402 0.252707 0.806689 O\n0.158993 0.749563 0.335985 O\n0.144948 0.735269 0.847104 O\n0.660557 0.223751 0.353679 O\n0.661890 0.226241 0.855045 O\n0.658000 0.720991 0.355572 O\n0.649480 0.727552 0.855286 O\n0.357061 0.766743 0.643544 O\n0.853710 0.278002 0.148654 O\n0.858432 0.279145 0.650882 O\n0.865856 0.770097 0.140780 O\n0.853473 0.770634 0.646950 O\n0.359879 0.517533 0.158609 O\n0.353238 0.494438 0.639129 O\n0.352151 0.002535 0.161619 O\n0.349484 0.996415 0.669274 O\n0.859627 0.485606 0.144059 O\n0.855008 0.480203 0.645917 O\n0.845876 0.978170 0.139968 O\n0.845133 0.977342 0.643475 O\n0.144874 0.009898 0.364215 O\n0.149337 0.003098 0.860699 O\n0.149174 0.510525 0.357152 O\n0.147529 0.527308 0.859313 O\n0.629991 0.024019 0.344913 O\n0.630799 0.030691 0.847199 O\n0.624808 0.530852 0.362555 O\n0.640916 0.516204 0.857802 O\n0.387395 0.512884 0.898150 O\n0.879216 0.012842 0.388100 O\n0.884025 0.011647 0.894790 O\n0.891373 0.519729 0.388929 O\n0.892660 0.518466 0.896050 O\n0.110825 0.482712 0.103897 O\n0.096564 0.475090 0.616657 O\n0.099568 0.974241 0.108443 O\n0.101196 0.975211 0.612209 O\n0.614551 0.493807 0.109252 O\n0.602542 0.490064 0.609575 O\n0.589718 0.992177 0.081041 O\n0.589394 0.994452 0.582298 O\n0.002289 0.380679 0.285446 O\n0.015635 0.380815 0.801410 O\n0.998884 0.872084 0.290915 O\n0.003160 0.870096 0.793474 O\n0.472191 0.381519 0.297763 O\n0.489553 0.375060 0.759843 O\n0.477425 0.869537 0.293076 O\n0.518730 0.871969 0.780261 O\n0.487458 0.626404 0.719400 O\n0.993850 0.128512 0.217232 O\n0.000891 0.127773 0.730273 O\n0.005896 0.628401 0.215299 O\n0.985659 0.624888 0.715758 O\n0.218397 0.134829 0.016437 O\n0.238378 0.131414 0.537148 O\n0.225927 0.654606 0.054747 O\n0.229856 0.626232 0.523692 O\n0.753598 0.124116 0.038439 O\n0.754103 0.123878 0.539018 O\n0.748250 0.625510 0.037306 O\n0.746380 0.625621 0.545394 O\n0.280950 0.359562 0.499190 O\n0.290889 0.327526 0.024566 O\n0.283489 0.880722 0.473258 O\n0.295214 0.875887 0.988999 O\n0.738198 0.379370 0.464470 O\n0.748675 0.377309 0.966056 O\n0.743886 0.871566 0.464786 O\n0.739328 0.872403 0.965955 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.031044309934764,
"density_atomic": 0.07894311207434326,
"volume": 1874.7677423791406,
"volume_molar": 7.628456241158514,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O84",
"formula_reduced": "SrCa7Mn6Cr2O21",
"formula_anonymous": "AB2C6D7E21",
"energy": -1151.13187198,
"energy_per_atom": -7.777918053918919,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1037.39987198,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 111.9999963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.329000Z",
"spacegroup": 1
},
{
"id": "mp-1247571",
"created_at": "2022-09-04T14:41:57.146056Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O88\n1.0\n10.872479 -0.040400 -0.046283\n-0.054630 15.585573 0.004767\n-0.044657 0.002985 10.875683\nSr Ca Mn Cr O\n4 28 24 8 88\ndirect\n0.997511 0.114981 0.503125 Sr\n0.500102 0.387020 0.998768 Sr\n0.242461 0.392155 0.253052 Sr\n0.227907 0.114755 0.234720 Sr\n0.994026 0.108565 0.006080 Ca\n0.015876 0.629245 0.495069 Ca\n0.015591 0.629676 0.997205 Ca\n0.541636 0.127750 0.483997 Ca\n0.546574 0.126359 0.980249 Ca\n0.522416 0.624527 0.497912 Ca\n0.522154 0.623698 0.998619 Ca\n0.498063 0.391209 0.502651 Ca\n0.495253 0.857184 0.001342 Ca\n0.496305 0.857219 0.501519 Ca\n0.964970 0.388215 0.002957 Ca\n0.961616 0.387904 0.501168 Ca\n0.969801 0.871502 0.009216 Ca\n0.968963 0.871907 0.504943 Ca\n0.235342 0.397972 0.743923 Ca\n0.224435 0.871399 0.254502 Ca\n0.227459 0.869660 0.753048 Ca\n0.736406 0.389881 0.252163 Ca\n0.732052 0.385675 0.747634 Ca\n0.742519 0.862129 0.252149 Ca\n0.739261 0.862602 0.748982 Ca\n0.224998 0.110074 0.740961 Ca\n0.269008 0.631911 0.256574 Ca\n0.270246 0.631202 0.757854 Ca\n0.775506 0.117070 0.248035 Ca\n0.780178 0.119025 0.752394 Ca\n0.770096 0.625531 0.253166 Ca\n0.769865 0.624364 0.756285 Ca\n0.001231 0.504003 0.250330 Mn\n0.000863 0.502921 0.750849 Mn\n0.508429 0.983702 0.233778 Mn\n0.507395 0.984545 0.736264 Mn\n0.499704 0.506304 0.251880 Mn\n0.496644 0.505532 0.749923 Mn\n0.248199 0.513480 0.002857 Mn\n0.247370 0.514038 0.504339 Mn\n0.744730 0.995693 0.994672 Mn\n0.741880 0.997606 0.496403 Mn\n0.750818 0.504347 0.001454 Mn\n0.748817 0.504923 0.503104 Mn\n0.251163 0.753825 0.004721 Mn\n0.251502 0.754146 0.505022 Mn\n0.755680 0.249977 0.001905 Mn\n0.749260 0.251222 0.502982 Mn\n0.750570 0.747223 0.000732 Mn\n0.750483 0.746932 0.501693 Mn\n0.001870 0.749856 0.251236 Mn\n0.001565 0.748971 0.749916 Mn\n0.519533 0.255928 0.252957 Mn\n0.514512 0.254257 0.748488 Mn\n0.500356 0.747029 0.253418 Mn\n0.500661 0.746363 0.753842 Mn\n0.992144 0.993485 0.253734 Cr\n0.994251 0.991206 0.756393 Cr\n0.237278 0.991324 0.007698 Cr\n0.237761 0.992734 0.514888 Cr\n0.262792 0.234423 0.939057 Cr\n0.267488 0.233945 0.457334 Cr\n0.979912 0.256203 0.264856 Cr\n0.987559 0.256149 0.766784 Cr\n0.108830 0.778584 0.106582 O\n0.108474 0.779458 0.606309 O\n0.588433 0.249614 0.089615 O\n0.584950 0.257937 0.584748 O\n0.611758 0.765953 0.113323 O\n0.611484 0.765284 0.613458 O\n0.393937 0.196548 0.356418 O\n0.394860 0.187703 0.852596 O\n0.397451 0.728882 0.399986 O\n0.397811 0.728201 0.899978 O\n0.907435 0.244666 0.419912 O\n0.923481 0.239722 0.926593 O\n0.893215 0.730087 0.392718 O\n0.894296 0.730707 0.892277 O\n0.155169 0.246421 0.336418 O\n0.170997 0.250493 0.801688 O\n0.148452 0.735830 0.355202 O\n0.148007 0.735751 0.854304 O\n0.660749 0.222590 0.353831 O\n0.662217 0.226416 0.851557 O\n0.644003 0.726120 0.359085 O\n0.643785 0.725506 0.858724 O\n0.358146 0.775460 0.148786 O\n0.358894 0.774427 0.648800 O\n0.848504 0.279732 0.152523 O\n0.855715 0.276800 0.652421 O\n0.860677 0.768901 0.141512 O\n0.861292 0.770071 0.641367 O\n0.361836 0.491778 0.136187 O\n0.355778 0.491413 0.639828 O\n0.352711 0.994350 0.157295 O\n0.347574 0.994404 0.669888 O\n0.859940 0.483184 0.143861 O\n0.857615 0.481449 0.645609 O\n0.843144 0.976128 0.141718 O\n0.846233 0.979482 0.647701 O\n0.141315 0.010109 0.366267 O\n0.141257 0.008253 0.859116 O\n0.146113 0.523579 0.356220 O\n0.148146 0.520890 0.853127 O\n0.625984 0.029584 0.344515 O\n0.632677 0.027524 0.843083 O\n0.641356 0.522438 0.360572 O\n0.639814 0.518154 0.858979 O\n0.390256 0.513464 0.395176 O\n0.389329 0.517902 0.891979 O\n0.878050 0.013862 0.390219 O\n0.887984 0.012728 0.890054 O\n0.894108 0.519362 0.395130 O\n0.895994 0.520426 0.894371 O\n0.108158 0.479647 0.104088 O\n0.107619 0.476490 0.604167 O\n0.097603 0.982369 0.107437 O\n0.096833 0.979061 0.615061 O\n0.615459 0.488985 0.116668 O\n0.609117 0.486692 0.612170 O\n0.589958 0.991958 0.078739 O\n0.584800 0.992515 0.579815 O\n0.012038 0.381282 0.287600 O\n0.016708 0.380638 0.790992 O\n0.003128 0.870443 0.292848 O\n0.004054 0.872673 0.793744 O\n0.496004 0.378837 0.277400 O\n0.487039 0.378102 0.768480 O\n0.516716 0.870234 0.291671 O\n0.516453 0.869517 0.791515 O\n0.486756 0.628507 0.213366 O\n0.488067 0.627731 0.711830 O\n0.992397 0.130069 0.220827 O\n0.999116 0.126484 0.730099 O\n0.993095 0.626919 0.211514 O\n0.992810 0.626720 0.709946 O\n0.218988 0.135319 0.015381 O\n0.241823 0.131413 0.535693 O\n0.233696 0.636171 0.042380 O\n0.233600 0.636240 0.543401 O\n0.757409 0.122594 0.032544 O\n0.749613 0.125827 0.540293 O\n0.745948 0.625888 0.036747 O\n0.745512 0.625165 0.540725 O\n0.291448 0.331464 0.531322 O\n0.277692 0.329219 0.022115 O\n0.282492 0.881772 0.465039 O\n0.282030 0.880122 0.961592 O\n0.743264 0.377867 0.467672 O\n0.748350 0.376405 0.964657 O\n0.745830 0.872650 0.466834 O\n0.747586 0.872741 0.961987 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.158483196570186,
"density_atomic": 0.08248006164389642,
"volume": 1842.8696217063039,
"volume_molar": 7.301329121212707,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O88",
"formula_reduced": "SrCa7Mn6Cr2O22",
"formula_anonymous": "AB2C6D7E22",
"energy": -1180.34399763,
"energy_per_atom": -7.7654210370394745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1063.86399763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.750000Z",
"spacegroup": 1
},
{
"id": "mp-1247710",
"created_at": "2022-09-04T14:42:55.179671Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O96\n1.0\n10.862513 -0.000324 -0.002742\n-0.000451 15.178869 -0.000828\n-0.002702 -0.000584 10.704980\nSr Ca Mn Cr O\n4 28 24 8 96\ndirect\n0.014734 0.124724 0.497704 Sr\n0.484180 0.375154 0.002435 Sr\n0.233316 0.375886 0.246873 Sr\n0.267537 0.124639 0.253364 Sr\n0.019734 0.124771 0.995353 Ca\n0.022928 0.625121 0.495385 Ca\n0.022795 0.625171 0.995602 Ca\n0.523855 0.124972 0.495074 Ca\n0.524558 0.124938 0.994853 Ca\n0.522887 0.625170 0.495353 Ca\n0.522719 0.625205 0.995794 Ca\n0.479158 0.375005 0.504924 Ca\n0.478187 0.874943 0.004594 Ca\n0.478429 0.874702 0.504487 Ca\n0.977505 0.375623 0.004266 Ca\n0.976532 0.375534 0.504570 Ca\n0.977109 0.874305 0.004504 Ca\n0.977198 0.874484 0.504001 Ca\n0.227825 0.376162 0.744751 Ca\n0.228104 0.873811 0.245827 Ca\n0.228209 0.873780 0.745580 Ca\n0.728055 0.374610 0.246324 Ca\n0.726893 0.374517 0.744731 Ca\n0.726796 0.875307 0.245419 Ca\n0.726454 0.875450 0.745007 Ca\n0.273201 0.124730 0.755529 Ca\n0.272872 0.625329 0.254286 Ca\n0.272910 0.625375 0.754631 Ca\n0.769213 0.124904 0.253467 Ca\n0.770572 0.125073 0.754700 Ca\n0.772676 0.625054 0.254359 Ca\n0.772915 0.624946 0.754688 Ca\n0.999041 0.500983 0.249940 Mn\n0.999763 0.500398 0.750036 Mn\n0.501034 0.999209 0.250398 Mn\n0.500249 0.999925 0.750494 Mn\n0.501907 0.501795 0.250895 Mn\n0.500134 0.500885 0.748173 Mn\n0.249322 0.501663 0.998277 Mn\n0.249962 0.501199 0.501513 Mn\n0.749698 0.999480 0.999756 Mn\n0.748106 0.998932 0.499881 Mn\n0.751692 0.500967 0.000451 Mn\n0.750035 0.500457 0.500398 Mn\n0.250070 0.749939 0.999462 Mn\n0.250374 0.749783 0.499771 Mn\n0.751020 0.249347 0.000273 Mn\n0.748157 0.250674 0.500216 Mn\n0.750169 0.750202 0.999805 Mn\n0.749910 0.749847 0.500140 Mn\n0.999865 0.749588 0.249901 Mn\n0.999934 0.749770 0.749999 Mn\n0.502516 0.248588 0.251026 Mn\n0.500042 0.249105 0.748604 Mn\n0.500392 0.750249 0.250334 Mn\n0.500225 0.750107 0.750200 Mn\n0.997399 0.997587 0.247721 Cr\n0.999278 0.998594 0.750513 Cr\n0.250659 0.998940 0.997225 Cr\n0.251715 0.998276 0.500726 Cr\n0.249670 0.249331 0.996089 Cr\n0.250795 0.250607 0.502290 Cr\n0.996068 0.251693 0.247776 Cr\n0.999134 0.251286 0.750120 Cr\n0.102012 0.266975 0.105359 O\n0.103457 0.270107 0.609362 O\n0.104289 0.771041 0.102977 O\n0.104193 0.771057 0.603128 O\n0.609793 0.266526 0.107645 O\n0.603776 0.269587 0.602005 O\n0.604166 0.770412 0.102960 O\n0.604081 0.770340 0.603100 O\n0.399280 0.232599 0.397211 O\n0.396654 0.228825 0.893198 O\n0.396088 0.729376 0.396936 O\n0.396155 0.729577 0.896823 O\n0.888962 0.233265 0.390971 O\n0.895306 0.230451 0.896730 O\n0.896144 0.729739 0.397237 O\n0.896267 0.729844 0.897105 O\n0.141664 0.235949 0.361788 O\n0.145867 0.230738 0.854577 O\n0.146239 0.729726 0.353052 O\n0.146165 0.729809 0.852835 O\n0.646245 0.229602 0.354119 O\n0.645757 0.230300 0.853427 O\n0.646190 0.729407 0.353093 O\n0.646040 0.729409 0.852960 O\n0.358566 0.264672 0.140667 O\n0.353506 0.269027 0.647744 O\n0.354210 0.770644 0.146646 O\n0.354279 0.770571 0.646869 O\n0.853118 0.269941 0.145189 O\n0.853129 0.269172 0.645727 O\n0.853997 0.770889 0.147023 O\n0.854110 0.770860 0.647190 O\n0.357125 0.486393 0.143272 O\n0.353928 0.480582 0.647081 O\n0.355205 0.978806 0.144808 O\n0.354311 0.978947 0.647205 O\n0.854409 0.479519 0.146755 O\n0.854120 0.479259 0.647149 O\n0.852902 0.979654 0.145519 O\n0.853415 0.980717 0.645840 O\n0.142306 0.013672 0.359604 O\n0.146290 0.018418 0.854833 O\n0.144451 0.521704 0.355012 O\n0.145833 0.520915 0.852132 O\n0.646050 0.019938 0.353184 O\n0.646491 0.020373 0.852621 O\n0.646178 0.521094 0.354276 O\n0.645155 0.519927 0.853809 O\n0.398754 0.017649 0.398328 O\n0.397880 0.019608 0.896342 O\n0.395466 0.520087 0.396666 O\n0.394455 0.522151 0.893859 O\n0.889547 0.016101 0.390946 O\n0.895308 0.019458 0.897064 O\n0.895495 0.520787 0.397373 O\n0.896103 0.520403 0.897013 O\n0.101935 0.481712 0.101397 O\n0.103583 0.479374 0.603772 O\n0.104219 0.980792 0.105506 O\n0.105163 0.979702 0.607858 O\n0.609637 0.484169 0.108137 O\n0.604362 0.480668 0.602122 O\n0.604158 0.978839 0.102571 O\n0.603392 0.979345 0.602863 O\n0.003939 0.375832 0.287697 O\n0.009917 0.375011 0.789437 O\n0.009740 0.874070 0.287606 O\n0.010192 0.875190 0.789318 O\n0.509073 0.375615 0.287266 O\n0.510202 0.375250 0.779561 O\n0.510526 0.874525 0.289813 O\n0.510163 0.874794 0.789821 O\n0.497056 0.123731 0.210946 O\n0.489793 0.124540 0.709537 O\n0.490430 0.626311 0.211542 O\n0.490145 0.625392 0.709855 O\n0.991131 0.124597 0.214694 O\n0.990315 0.124774 0.722066 O\n0.989411 0.625358 0.210450 O\n0.989811 0.625101 0.710454 O\n0.239151 0.124180 0.027862 O\n0.245130 0.125136 0.536036 O\n0.239096 0.625923 0.038916 O\n0.240133 0.625231 0.540085 O\n0.741484 0.124256 0.038887 O\n0.741763 0.124792 0.539258 O\n0.740790 0.625718 0.039015 O\n0.739930 0.625177 0.539813 O\n0.261114 0.375263 0.471303 O\n0.254426 0.374729 0.962029 O\n0.260973 0.874319 0.461627 O\n0.259975 0.875147 0.960532 O\n0.759323 0.375769 0.461329 O\n0.758848 0.375266 0.961060 O\n0.759654 0.874198 0.460795 O\n0.760621 0.874772 0.959999 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.462258777382273,
"density_atomic": 0.09064929476447547,
"volume": 1765.044068083609,
"volume_molar": 6.643339891001573,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O96",
"formula_reduced": "SrCa7Mn6Cr2O24",
"formula_anonymous": "AB2C6D7E24",
"energy": -1236.1773051599998,
"energy_per_atom": -7.726108157249999,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1114.20130516,
"band_gap": 0.1935000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 88.000044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.899000Z",
"spacegroup": 1
},
{
"id": "mp-1077691",
"created_at": "2022-09-04T14:47:12.382227Z",
"structure_string": "Sr4 Ca28 Mn24 Fe8 O80\n1.0\n-0.000198 0.008476 10.935962\n11.141621 0.007980 -0.000181\n-5.559743 15.355280 -5.456095\nSr Ca Mn Fe O\n4 28 24 8 80\ndirect\n0.308340 0.560723 0.609854 Sr\n0.057784 0.297894 0.610783 Sr\n0.559786 0.299122 0.611132 Sr\n0.447684 0.200381 0.889485 Sr\n0.304627 0.064186 0.107879 Ca\n0.302245 0.060205 0.603913 Ca\n0.305556 0.565633 0.108497 Ca\n0.806022 0.063818 0.107673 Ca\n0.806225 0.061418 0.606414 Ca\n0.806936 0.564581 0.108326 Ca\n0.807354 0.563124 0.605988 Ca\n0.199379 0.435492 0.391576 Ca\n0.197319 0.437451 0.895178 Ca\n0.198026 0.936003 0.391766 Ca\n0.198293 0.935810 0.893320 Ca\n0.698307 0.435692 0.392638 Ca\n0.699693 0.438266 0.895356 Ca\n0.699682 0.936580 0.392079 Ca\n0.700088 0.938209 0.893421 Ca\n0.056183 0.294115 0.108235 Ca\n0.055543 0.792874 0.107575 Ca\n0.055476 0.794837 0.606075 Ca\n0.556127 0.293731 0.108396 Ca\n0.556333 0.794279 0.108557 Ca\n0.556550 0.794699 0.606362 Ca\n0.448079 0.207204 0.391573 Ca\n0.449856 0.706239 0.392599 Ca\n0.449352 0.707057 0.894765 Ca\n0.948247 0.205879 0.391692 Ca\n0.950596 0.206014 0.892228 Ca\n0.948857 0.706071 0.392325 Ca\n0.947736 0.707237 0.892993 Ca\n0.005353 0.999346 0.499200 Mn\n0.003366 0.499697 0.497537 Mn\n0.505207 0.498849 0.497066 Mn\n0.256007 0.250968 0.001585 Mn\n0.253056 0.247737 0.496086 Mn\n0.254564 0.749500 0.498052 Mn\n0.754349 0.248385 0.498466 Mn\n0.755266 0.749871 0.499197 Mn\n0.109594 0.095663 0.249474 Mn\n0.107883 0.093071 0.751058 Mn\n0.110091 0.597690 0.250760 Mn\n0.107881 0.601781 0.751510 Mn\n0.609596 0.096425 0.250940 Mn\n0.613140 0.093720 0.748633 Mn\n0.609258 0.597625 0.251303 Mn\n0.616492 0.602709 0.752421 Mn\n0.359001 0.404289 0.248813 Mn\n0.362568 0.405759 0.752575 Mn\n0.359235 0.902157 0.250367 Mn\n0.357130 0.902059 0.747818 Mn\n0.859071 0.403579 0.249213 Mn\n0.863208 0.403883 0.751033 Mn\n0.861198 0.902857 0.251012 Mn\n0.859355 0.900376 0.748846 Mn\n0.006386 0.002400 0.001466 Fe\n0.005368 0.498108 0.999176 Fe\n0.505451 0.000732 0.001755 Fe\n0.504637 0.998366 0.498001 Fe\n0.505750 0.500590 0.001969 Fe\n0.255009 0.750615 0.000607 Fe\n0.756617 0.250397 0.001134 Fe\n0.756454 0.751037 0.001320 Fe\n0.122592 0.116350 0.484324 O\n0.124772 0.122499 0.987364 O\n0.122727 0.623093 0.486186 O\n0.123849 0.621019 0.989162 O\n0.622821 0.118197 0.484982 O\n0.627073 0.119008 0.992300 O\n0.623891 0.621542 0.487921 O\n0.624507 0.621751 0.989696 O\n0.139577 0.379660 0.015793 O\n0.131626 0.374110 0.503709 O\n0.135467 0.880763 0.012164 O\n0.134821 0.878918 0.509628 O\n0.636735 0.381929 0.014797 O\n0.636451 0.380726 0.508829 O\n0.634833 0.879055 0.012500 O\n0.636021 0.877648 0.510375 O\n0.371359 0.115917 0.487795 O\n0.370994 0.118217 0.990965 O\n0.374454 0.618749 0.486247 O\n0.373899 0.618198 0.989775 O\n0.871150 0.115246 0.485253 O\n0.874169 0.117141 0.986399 O\n0.871652 0.620573 0.487465 O\n0.873967 0.617822 0.988023 O\n0.384779 0.382876 0.015300 O\n0.382881 0.378102 0.505320 O\n0.385819 0.882353 0.012406 O\n0.384414 0.879893 0.509850 O\n0.886382 0.383172 0.012770 O\n0.878671 0.380196 0.507545 O\n0.886378 0.883765 0.013269 O\n0.885259 0.881270 0.511454 O\n0.082496 0.098746 0.133395 O\n0.079575 0.085780 0.629977 O\n0.082681 0.595590 0.136125 O\n0.073294 0.590499 0.633980 O\n0.580905 0.095946 0.137144 O\n0.583020 0.084763 0.632303 O\n0.580876 0.597012 0.137143 O\n0.577326 0.590167 0.632945 O\n0.448988 0.405624 0.366796 O\n0.448273 0.409745 0.866431 O\n0.445164 0.904668 0.365543 O\n0.443864 0.909349 0.863868 O\n0.941545 0.406859 0.363778 O\n0.954309 0.400746 0.867997 O\n0.944389 0.905563 0.367510 O\n0.947450 0.905052 0.863677 O\n0.327453 0.285283 0.130038 O\n0.322133 0.294778 0.633231 O\n0.329757 0.790760 0.135233 O\n0.326380 0.794366 0.631353 O\n0.832254 0.289362 0.135582 O\n0.821779 0.285075 0.629156 O\n0.832894 0.788993 0.135820 O\n0.827309 0.789271 0.631885 O\n0.197523 0.210537 0.366965 O\n0.194865 0.215392 0.871774 O\n0.194675 0.710023 0.366506 O\n0.195342 0.713501 0.866592 O\n0.694712 0.208967 0.366409 O\n0.691286 0.208059 0.863948 O\n0.695677 0.710555 0.367487 O\n0.700193 0.715663 0.866232 O\n0.427252 0.072515 0.250161 O\n0.428940 0.063843 0.741229 O\n0.429765 0.576584 0.250340 O\n0.436198 0.573887 0.757644 O\n0.925018 0.069832 0.250095 O\n0.919865 0.068054 0.749292 O\n0.925080 0.574070 0.250313 O\n0.928300 0.578107 0.749649 O\n0.173054 0.430907 0.250144 O\n0.186349 0.439085 0.758376 O\n0.178884 0.923539 0.249862 O\n0.179209 0.919607 0.750045 O\n0.677715 0.427218 0.250219 O\n0.683778 0.441189 0.759133 O\n0.674462 0.927750 0.250210 O\n0.675932 0.922292 0.749853 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.007646230429964,
"density_atomic": 0.0769249474423865,
"volume": 1871.9544801489772,
"volume_molar": 7.828592622062338,
"formula_full": "Sr4 Ca28 Mn24 Fe8 O80",
"formula_reduced": "SrCa7Mn6(FeO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1106.78858789,
"energy_per_atom": -7.686031860347222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -993.74858789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 135.6127763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.269000Z",
"spacegroup": 1
}
]
}