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{
"id": "mp-1218826",
"created_at": "2022-09-04T14:40:26.224888Z",
"structure_string": "Sr14 Mg16 P24 O90\n1.0\n21.723749 5.921288 0.000000\n-21.723749 5.921288 0.000000\n0.000000 0.014004 7.306644\nSr Mg P O\n14 16 24 90\ndirect\n0.066667 0.510968 0.254269 Sr\n0.399266 0.177296 0.252949 Sr\n0.735626 0.846225 0.251605 Sr\n0.489032 0.933333 0.745731 Sr\n0.822704 0.600734 0.747051 Sr\n0.153775 0.264374 0.748395 Sr\n0.600734 0.822704 0.747051 Sr\n0.933333 0.489032 0.745731 Sr\n0.264374 0.153775 0.748395 Sr\n0.177296 0.399266 0.252949 Sr\n0.510968 0.066667 0.254269 Sr\n0.846225 0.735626 0.251605 Sr\n0.333402 0.666598 0.000000 Sr\n0.666598 0.333402 0.000000 Sr\n0.443878 0.556122 0.000000 Mg\n0.775740 0.224260 0.000000 Mg\n0.108944 0.891056 0.000000 Mg\n0.444828 0.555172 0.500000 Mg\n0.778210 0.221790 0.500000 Mg\n0.110390 0.889610 0.500000 Mg\n0.224260 0.775740 0.000000 Mg\n0.556122 0.443878 0.000000 Mg\n0.891056 0.108944 0.000000 Mg\n0.221790 0.778210 0.500000 Mg\n0.555172 0.444828 0.500000 Mg\n0.889610 0.110390 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333380 0.666620 0.500000 Mg\n0.666620 0.333380 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.644098 0.977415 0.031056 P\n0.977415 0.644098 0.031056 P\n0.300111 0.300111 0.033044 P\n0.022585 0.355902 0.968944 P\n0.355902 0.022585 0.968944 P\n0.699889 0.699889 0.966956 P\n0.633994 0.966977 0.464533 P\n0.966977 0.633994 0.464533 P\n0.299704 0.299704 0.466449 P\n0.033023 0.366006 0.535467 P\n0.366006 0.033023 0.535467 P\n0.700296 0.700296 0.533551 P\n0.339655 0.801553 0.259392 P\n0.673008 0.468552 0.258885 P\n0.007410 0.133938 0.250133 P\n0.198447 0.660345 0.740608 P\n0.531448 0.326992 0.741115 P\n0.866062 0.992590 0.749867 P\n0.326992 0.531448 0.741115 P\n0.660345 0.198447 0.740608 P\n0.992590 0.866062 0.749867 P\n0.468552 0.673008 0.258885 P\n0.801553 0.339655 0.259392 P\n0.133938 0.007410 0.250133 P\n0.305030 0.705337 0.281479 O\n0.638045 0.372048 0.281534 O\n0.976499 0.039544 0.249888 O\n0.294663 0.694970 0.718521 O\n0.627952 0.361955 0.718466 O\n0.960456 0.023501 0.750112 O\n0.361955 0.627952 0.718466 O\n0.694970 0.294663 0.718521 O\n0.023501 0.960456 0.750112 O\n0.372048 0.638045 0.281534 O\n0.705337 0.305030 0.281479 O\n0.039544 0.976499 0.249888 O\n0.617421 0.950694 0.246791 O\n0.950694 0.617421 0.246791 O\n0.284177 0.284177 0.249784 O\n0.049306 0.382579 0.753209 O\n0.382579 0.049306 0.753209 O\n0.715823 0.715823 0.750216 O\n0.931540 0.324452 0.016405 O\n0.264414 0.990423 0.016296 O\n0.607090 0.665774 0.021436 O\n0.675548 0.068460 0.983595 O\n0.009577 0.735586 0.983704 O\n0.334226 0.392910 0.978564 O\n0.940249 0.331646 0.479563 O\n0.273041 0.998585 0.479971 O\n0.607501 0.665826 0.479011 O\n0.668354 0.059751 0.520437 O\n0.001415 0.726959 0.520029 O\n0.334174 0.392499 0.520989 O\n0.735586 0.009577 0.983704 O\n0.068460 0.675548 0.983595 O\n0.392910 0.334226 0.978564 O\n0.990423 0.264414 0.016296 O\n0.324452 0.931540 0.016405 O\n0.665774 0.607090 0.021436 O\n0.726959 0.001415 0.520029 O\n0.059751 0.668354 0.520437 O\n0.392499 0.334174 0.520989 O\n0.998585 0.273041 0.479971 O\n0.331646 0.940249 0.479563 O\n0.665826 0.607501 0.479011 O\n0.403318 0.553627 0.251971 O\n0.735987 0.220296 0.253350 O\n0.066960 0.887001 0.251322 O\n0.446373 0.596682 0.748029 O\n0.779704 0.264013 0.746650 O\n0.112999 0.933040 0.748678 O\n0.264013 0.779704 0.746650 O\n0.596682 0.446373 0.748029 O\n0.933040 0.112999 0.748678 O\n0.220296 0.735987 0.253350 O\n0.553627 0.403318 0.251971 O\n0.887001 0.066960 0.251322 O\n0.530368 0.863606 0.933374 O\n0.863606 0.530368 0.933374 O\n0.179825 0.179825 0.952934 O\n0.136394 0.469632 0.066626 O\n0.469632 0.136394 0.066626 O\n0.820175 0.820175 0.047066 O\n0.514015 0.847221 0.544053 O\n0.847221 0.514015 0.544053 O\n0.179464 0.179464 0.547390 O\n0.152779 0.485985 0.455947 O\n0.485985 0.152779 0.455947 O\n0.820536 0.820536 0.452610 O\n0.400616 0.868664 0.076975 O\n0.734158 0.535509 0.076772 O\n0.069929 0.208386 0.075194 O\n0.131336 0.599384 0.923025 O\n0.464491 0.265842 0.923228 O\n0.791614 0.930071 0.924806 O\n0.406458 0.883113 0.425333 O\n0.739665 0.549877 0.425317 O\n0.070198 0.208462 0.424488 O\n0.116887 0.593542 0.574667 O\n0.450123 0.260335 0.574683 O\n0.791538 0.929802 0.575512 O\n0.265842 0.464491 0.923228 O\n0.599384 0.131336 0.923025 O\n0.930071 0.791614 0.924806 O\n0.535509 0.734158 0.076772 O\n0.868664 0.400616 0.076975 O\n0.208386 0.069929 0.075194 O\n0.260335 0.450123 0.574683 O\n0.593542 0.116887 0.574667 O\n0.929802 0.791538 0.575512 O\n0.549877 0.739665 0.425317 O\n0.883113 0.406458 0.425333 O\n0.208462 0.070198 0.424488 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sr",
"density": 3.355871661029591,
"density_atomic": 0.07660614135789101,
"volume": 1879.744853970078,
"volume_molar": 7.861172294092677,
"formula_full": "Sr14 Mg16 P24 O90",
"formula_reduced": "Sr7Mg8(P4O15)3",
"formula_anonymous": "A7B8C12D45",
"energy": -1075.8963483,
"energy_per_atom": -7.47150241875,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1014.0663483,
"band_gap": 5.1094,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1298129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.561000Z",
"spacegroup": 12
},
{
"id": "mp-1099682",
"created_at": "2022-09-04T14:44:15.785570Z",
"structure_string": "Ba4 Sr28 Ti32 O80\n1.0\n-0.011455 0.011024 11.314798\n11.283031 -0.007520 -0.011503\n-5.644471 15.839322 -5.636832\nBa Sr Ti O\n4 28 32 80\ndirect\n0.308179 0.060962 0.122202 Ba\n0.307212 0.562850 0.122015 Ba\n0.808145 0.062830 0.121440 Ba\n0.058013 0.809144 0.121682 Ba\n0.304643 0.057613 0.612563 Sr\n0.305662 0.562558 0.615014 Sr\n0.804679 0.062521 0.614546 Sr\n0.805819 0.556411 0.113497 Sr\n0.805644 0.560898 0.614883 Sr\n0.191366 0.440922 0.385389 Sr\n0.191830 0.441634 0.886025 Sr\n0.189992 0.938123 0.382639 Sr\n0.189970 0.938298 0.884378 Sr\n0.690468 0.442402 0.384652 Sr\n0.689441 0.438190 0.883012 Sr\n0.689548 0.938766 0.382881 Sr\n0.689825 0.938936 0.884548 Sr\n0.054238 0.306392 0.114165 Sr\n0.055765 0.304718 0.613593 Sr\n0.056281 0.803711 0.616145 Sr\n0.555791 0.308354 0.114565 Sr\n0.556996 0.303087 0.614202 Sr\n0.556400 0.804155 0.116269 Sr\n0.555894 0.803189 0.614771 Sr\n0.438289 0.190533 0.384378 Sr\n0.441090 0.194729 0.884930 Sr\n0.440280 0.695216 0.384571 Sr\n0.440478 0.696901 0.884036 Sr\n0.941896 0.196375 0.384396 Sr\n0.939084 0.195602 0.882861 Sr\n0.942319 0.695236 0.387516 Sr\n0.941534 0.696650 0.885189 Sr\n0.996484 0.000083 0.997628 Ti\n0.997901 0.999477 0.499439 Ti\n0.995963 0.498013 0.997745 Ti\n0.998739 0.500614 0.500887 Ti\n0.496628 0.999901 0.998449 Ti\n0.498288 0.998866 0.499437 Ti\n0.498257 0.499920 0.998886 Ti\n0.498758 0.498759 0.500160 Ti\n0.247435 0.249367 0.998543 Ti\n0.248100 0.249931 0.499442 Ti\n0.248447 0.750256 0.998813 Ti\n0.248353 0.749914 0.500159 Ti\n0.746927 0.250207 0.998311 Ti\n0.749118 0.250699 0.499468 Ti\n0.745896 0.748040 0.997896 Ti\n0.749248 0.750963 0.500504 Ti\n0.118786 0.115845 0.252629 Ti\n0.114369 0.109579 0.749100 Ti\n0.119380 0.611707 0.251628 Ti\n0.113320 0.611112 0.749748 Ti\n0.624286 0.112062 0.252197 Ti\n0.617444 0.110154 0.748794 Ti\n0.620279 0.612238 0.251676 Ti\n0.612446 0.612910 0.749040 Ti\n0.369613 0.388043 0.252104 Ti\n0.365065 0.389325 0.749005 Ti\n0.373228 0.887959 0.253306 Ti\n0.366513 0.889394 0.749448 Ti\n0.869867 0.393494 0.251487 Ti\n0.861949 0.388992 0.749119 Ti\n0.869748 0.882534 0.251666 Ti\n0.866449 0.887299 0.749238 Ti\n0.118273 0.120662 0.491236 O\n0.118793 0.122712 0.992658 O\n0.120711 0.622843 0.495557 O\n0.119510 0.620889 0.993037 O\n0.619223 0.121987 0.491837 O\n0.618983 0.123839 0.994228 O\n0.618354 0.620648 0.490984 O\n0.619067 0.620477 0.992726 O\n0.121167 0.373771 0.001585 O\n0.126944 0.379045 0.507647 O\n0.122922 0.875803 0.000785 O\n0.126370 0.878289 0.506164 O\n0.623813 0.376974 0.003241 O\n0.626704 0.378096 0.505863 O\n0.621627 0.874596 0.003517 O\n0.627021 0.878384 0.506565 O\n0.368874 0.120785 0.492836 O\n0.369832 0.123140 0.992770 O\n0.370211 0.621204 0.494295 O\n0.371888 0.623084 0.993832 O\n0.869968 0.121753 0.493411 O\n0.869622 0.124274 0.992729 O\n0.870316 0.622326 0.495224 O\n0.867209 0.619731 0.991847 O\n0.375653 0.375660 0.002881 O\n0.377867 0.378588 0.509442 O\n0.374973 0.875859 0.002121 O\n0.376617 0.877145 0.506745 O\n0.871751 0.375842 0.000654 O\n0.877581 0.378608 0.507271 O\n0.871616 0.875958 0.000982 O\n0.878760 0.879580 0.510362 O\n0.062346 0.080559 0.130746 O\n0.065718 0.084593 0.630018 O\n0.054851 0.568078 0.128368 O\n0.062632 0.580277 0.629432 O\n0.562100 0.081870 0.131428 O\n0.561091 0.081012 0.628440 O\n0.567911 0.576582 0.130397 O\n0.564878 0.581205 0.628885 O\n0.428824 0.413621 0.371142 O\n0.431284 0.418938 0.868428 O\n0.433800 0.917945 0.373273 O\n0.432549 0.923630 0.870022 O\n0.933285 0.423821 0.372067 O\n0.932458 0.421329 0.868573 O\n0.929512 0.914136 0.371872 O\n0.930300 0.922562 0.869214 O\n0.312790 0.305593 0.129995 O\n0.310305 0.294035 0.630012 O\n0.316411 0.808727 0.130138 O\n0.310686 0.799433 0.629105 O\n0.813106 0.311104 0.128707 O\n0.811868 0.299196 0.628475 O\n0.809667 0.796492 0.130015 O\n0.808239 0.796509 0.629188 O\n0.184430 0.207783 0.372793 O\n0.182016 0.200554 0.867995 O\n0.182075 0.698664 0.372411 O\n0.183123 0.697283 0.869675 O\n0.688736 0.207229 0.370583 O\n0.677941 0.198628 0.868891 O\n0.690962 0.702967 0.371492 O\n0.679812 0.697919 0.868888 O\n0.499798 0.007215 0.258538 O\n0.471024 0.020625 0.747543 O\n0.490684 0.510587 0.257876 O\n0.472840 0.516808 0.747197 O\n0.997779 0.003003 0.257132 O\n0.972745 0.016281 0.747187 O\n0.974715 0.524856 0.253335 O\n0.972531 0.519003 0.748415 O\n0.232715 0.490381 0.252564 O\n0.223002 0.479229 0.748571 O\n0.249193 0.005316 0.257897 O\n0.222257 0.980349 0.749109 O\n0.723968 0.472775 0.251226 O\n0.722788 0.479598 0.748307 O\n0.741865 0.992936 0.251864 O\n0.722114 0.980643 0.748633 O\n",
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"elements": [
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"Sr",
"Ti",
"O"
],
"chemical_system": "Ba-O-Sr-Ti",
"density": 4.774139524695182,
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"volume": 2022.349476694251,
"volume_molar": 8.457550843447999,
"formula_full": "Ba4 Sr28 Ti32 O80",
"formula_reduced": "BaSr7Ti8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1172.42859139,
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"updated_at": "2021-11-28T01:36:33.671000Z",
"spacegroup": 1
},
{
"id": "mp-555592",
"created_at": "2022-09-04T14:41:10.196993Z",
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"nsites": 144,
"nelements": 4,
"elements": [
"Cs",
"Ta",
"P",
"S"
],
"chemical_system": "Cs-P-S-Ta",
"density": 3.3664486145212056,
"density_atomic": 0.03396374555024878,
"volume": 4239.815063593456,
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"formula_full": "Cs16 Ta16 P16 S96",
"formula_reduced": "CsTaPS6",
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"updated_at": "2021-11-28T01:35:18.652000Z",
"spacegroup": 14
},
{
"id": "mp-1076192",
"created_at": "2022-09-04T14:41:51.178810Z",
"structure_string": "Sr20 Ca12 Ti4 Mn28 O80\n1.0\n-0.001130 -0.013616 11.058226\n11.204486 0.005837 -0.001099\n-5.592762 15.846415 -5.546970\nSr Ca Ti Mn O\n20 12 4 28 80\ndirect\n0.307906 0.058271 0.607908 Sr\n0.309457 0.559016 0.608389 Sr\n0.807423 0.058832 0.608217 Sr\n0.807634 0.558619 0.609718 Sr\n0.197495 0.438848 0.388456 Sr\n0.199304 0.440219 0.891338 Sr\n0.697847 0.439260 0.388550 Sr\n0.698521 0.940919 0.387622 Sr\n0.699818 0.941230 0.890512 Sr\n0.059180 0.298830 0.608613 Sr\n0.059907 0.800930 0.609538 Sr\n0.559158 0.302267 0.610233 Sr\n0.558927 0.800016 0.609141 Sr\n0.448190 0.199185 0.388561 Sr\n0.448603 0.205081 0.891065 Sr\n0.446837 0.700158 0.388423 Sr\n0.443465 0.695755 0.890309 Sr\n0.947961 0.195828 0.387288 Sr\n0.947733 0.202927 0.890081 Sr\n0.949751 0.699793 0.388038 Sr\n0.305650 0.065832 0.108397 Ca\n0.309661 0.565865 0.107249 Ca\n0.804426 0.067737 0.108961 Ca\n0.801000 0.561280 0.108868 Ca\n0.198384 0.937112 0.393672 Ca\n0.195686 0.937330 0.892346 Ca\n0.697404 0.434630 0.893883 Ca\n0.054921 0.292404 0.109119 Ca\n0.059925 0.795953 0.110073 Ca\n0.554122 0.294698 0.107823 Ca\n0.549496 0.793077 0.109704 Ca\n0.952582 0.706320 0.894822 Ca\n0.009123 0.001386 0.004146 Ti\n0.007622 0.505588 0.006276 Ti\n0.503058 0.000144 0.000500 Ti\n0.756046 0.749192 0.003501 Ti\n0.003682 0.997300 0.496828 Mn\n0.003024 0.499482 0.498875 Mn\n0.502744 0.999743 0.498112 Mn\n0.506572 0.500334 0.003724 Mn\n0.504592 0.501045 0.499980 Mn\n0.255541 0.251549 0.003509 Mn\n0.252598 0.247744 0.496416 Mn\n0.255971 0.753476 0.003961 Mn\n0.254247 0.749753 0.498722 Mn\n0.757589 0.252759 0.004382 Mn\n0.753719 0.249676 0.499111 Mn\n0.754502 0.749202 0.499889 Mn\n0.107106 0.090525 0.246162 Mn\n0.111119 0.094216 0.750824 Mn\n0.109730 0.596963 0.246209 Mn\n0.108569 0.599880 0.751443 Mn\n0.605484 0.091205 0.242781 Mn\n0.610686 0.099814 0.749396 Mn\n0.608170 0.592160 0.246447 Mn\n0.619988 0.597630 0.754877 Mn\n0.356427 0.402195 0.246463 Mn\n0.364128 0.403726 0.749923 Mn\n0.353689 0.905271 0.249261 Mn\n0.362620 0.904078 0.752611 Mn\n0.858907 0.402126 0.247030 Mn\n0.861398 0.409510 0.757553 Mn\n0.860524 0.900812 0.243915 Mn\n0.868176 0.902189 0.752609 Mn\n0.125914 0.118766 0.491785 O\n0.126697 0.119095 0.991123 O\n0.124281 0.621614 0.493007 O\n0.121271 0.626022 0.990244 O\n0.625471 0.124028 0.494816 O\n0.626838 0.121686 0.996437 O\n0.624578 0.622472 0.492820 O\n0.633032 0.623120 0.991868 O\n0.134286 0.383534 0.014945 O\n0.130297 0.375375 0.503819 O\n0.137473 0.882695 0.014392 O\n0.131291 0.877481 0.503849 O\n0.640145 0.376849 0.014228 O\n0.629624 0.376040 0.502472 O\n0.640067 0.880030 0.017150 O\n0.629366 0.876583 0.502991 O\n0.371809 0.116815 0.490032 O\n0.374652 0.115108 0.992839 O\n0.374953 0.620534 0.492290 O\n0.373473 0.627391 0.998301 O\n0.876740 0.121112 0.494935 O\n0.879449 0.120535 0.995103 O\n0.874710 0.621415 0.493344 O\n0.876441 0.618064 0.987125 O\n0.383232 0.378753 0.014915 O\n0.380810 0.377381 0.503607 O\n0.388203 0.885002 0.016191 O\n0.379701 0.878748 0.503413 O\n0.886130 0.388224 0.013825 O\n0.880465 0.377535 0.503485 O\n0.891662 0.885238 0.015793 O\n0.880888 0.877293 0.503089 O\n0.084155 0.090815 0.128492 O\n0.077046 0.078874 0.635228 O\n0.076926 0.596426 0.126099 O\n0.071125 0.581750 0.635976 O\n0.577341 0.092046 0.129707 O\n0.572309 0.082454 0.634088 O\n0.585494 0.598000 0.137443 O\n0.577135 0.580834 0.633806 O\n0.436284 0.420697 0.361882 O\n0.444787 0.416624 0.865222 O\n0.438787 0.921590 0.363584 O\n0.451859 0.915613 0.877520 O\n0.935380 0.420250 0.362575 O\n0.947788 0.416923 0.872848 O\n0.943912 0.919317 0.365768 O\n0.951080 0.910812 0.875157 O\n0.334770 0.286073 0.139341 O\n0.324562 0.301503 0.635360 O\n0.328088 0.790288 0.141024 O\n0.321097 0.800536 0.630930 O\n0.840818 0.288432 0.139675 O\n0.826063 0.312245 0.643412 O\n0.837059 0.778645 0.125870 O\n0.824282 0.802508 0.633681 O\n0.184755 0.195509 0.362899 O\n0.189458 0.203742 0.862025 O\n0.190206 0.705800 0.367049 O\n0.191639 0.712750 0.862957 O\n0.682859 0.187579 0.356888 O\n0.691166 0.208362 0.862765 O\n0.685511 0.691512 0.361100 O\n0.705788 0.713851 0.876197 O\n0.423332 0.063483 0.240144 O\n0.437527 0.071379 0.752239 O\n0.428978 0.563278 0.239697 O\n0.437799 0.564067 0.751571 O\n0.924203 0.069070 0.239032 O\n0.937010 0.070975 0.751413 O\n0.924060 0.559669 0.239864 O\n0.935813 0.576825 0.760181 O\n0.179881 0.422471 0.240066 O\n0.186937 0.439546 0.752386 O\n0.176035 0.919390 0.248593 O\n0.184004 0.934983 0.759935 O\n0.675396 0.422816 0.240021 O\n0.687694 0.426916 0.760569 O\n0.673727 0.927257 0.238759 O\n0.690403 0.942083 0.752375 O\n",
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"elements": [
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],
"chemical_system": "Ca-Mn-O-Sr-Ti",
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"formula_full": "Sr20 Ca12 Ti4 Mn28 O80",
"formula_reduced": "Sr5Ca3TiMn7O20",
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"updated_at": "2021-11-28T01:35:27.993000Z",
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},
{
"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,
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"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-1076885",
"created_at": "2022-09-04T14:48:17.728450Z",
"structure_string": "La28 Sm4 Ti12 V20 O80\n1.0\n0.007023 -0.001857 11.015152\n11.281513 0.007122 0.007346\n-5.633672 16.112417 -5.513023\nLa Sm Ti V O\n28 4 12 20 80\ndirect\n0.309013 0.058148 0.127323 La\n0.313284 0.063776 0.624940 La\n0.313744 0.559161 0.629135 La\n0.818038 0.065006 0.625078 La\n0.812816 0.559809 0.129324 La\n0.817659 0.559623 0.629278 La\n0.190158 0.436499 0.374390 La\n0.185267 0.440877 0.871481 La\n0.180908 0.942013 0.371200 La\n0.187293 0.938520 0.870676 La\n0.693921 0.439022 0.376842 La\n0.692142 0.940487 0.374605 La\n0.684342 0.940372 0.870024 La\n0.067923 0.318859 0.127910 La\n0.059351 0.313542 0.624595 La\n0.067493 0.819997 0.630163 La\n0.555289 0.321406 0.128149 La\n0.562852 0.318125 0.630285 La\n0.567588 0.818041 0.128213 La\n0.566529 0.821085 0.628517 La\n0.436705 0.186762 0.376374 La\n0.431102 0.180418 0.872059 La\n0.436400 0.679438 0.369972 La\n0.439050 0.681988 0.871438 La\n0.931519 0.176653 0.373304 La\n0.936004 0.177759 0.870345 La\n0.938122 0.684509 0.372067 La\n0.933306 0.678547 0.869215 La\n0.311473 0.562117 0.126179 Sm\n0.815119 0.061372 0.123342 Sm\n0.689881 0.437436 0.873701 Sm\n0.060812 0.815044 0.124765 Sm\n0.999461 0.999153 0.998457 Ti\n0.001877 0.500424 0.001565 Ti\n0.002682 0.498278 0.501236 Ti\n0.502669 0.002084 0.000360 Ti\n0.499268 0.000737 0.497925 Ti\n0.502738 0.500029 0.001274 Ti\n0.503207 0.501587 0.503580 Ti\n0.251239 0.748838 0.999780 Ti\n0.250860 0.751160 0.500355 Ti\n0.751485 0.250515 0.000784 Ti\n0.752598 0.748915 0.999826 Ti\n0.752419 0.751523 0.501226 Ti\n0.001700 0.996077 0.498255 V\n0.251340 0.251085 0.001282 V\n0.252000 0.250557 0.499130 V\n0.748687 0.251184 0.499527 V\n0.111537 0.137233 0.246769 V\n0.118144 0.138386 0.750648 V\n0.121877 0.641206 0.249102 V\n0.119086 0.641885 0.750804 V\n0.615072 0.136754 0.246974 V\n0.620845 0.143791 0.751474 V\n0.621068 0.640214 0.249746 V\n0.619075 0.643921 0.751153 V\n0.371476 0.364405 0.251809 V\n0.373575 0.362481 0.753384 V\n0.362354 0.857526 0.248725 V\n0.370764 0.858189 0.750132 V\n0.870746 0.358758 0.249300 V\n0.865137 0.359257 0.753378 V\n0.863551 0.858920 0.245813 V\n0.866932 0.856377 0.750156 V\n0.107289 0.108955 0.464426 O\n0.110093 0.105124 0.973549 O\n0.117313 0.611624 0.477688 O\n0.115029 0.612333 0.977367 O\n0.609026 0.108596 0.476360 O\n0.615288 0.112627 0.975888 O\n0.615634 0.613138 0.477524 O\n0.619209 0.610775 0.977629 O\n0.141148 0.399246 0.032303 O\n0.135868 0.392491 0.523739 O\n0.135282 0.884393 0.025447 O\n0.143913 0.882624 0.524911 O\n0.637565 0.386076 0.024759 O\n0.636471 0.395725 0.526628 O\n0.642949 0.889306 0.026647 O\n0.637880 0.887045 0.521591 O\n0.364375 0.104459 0.475922 O\n0.368143 0.108281 0.975273 O\n0.365976 0.615974 0.475240 O\n0.367910 0.616281 0.977954 O\n0.856884 0.105096 0.467474 O\n0.863507 0.113184 0.977760 O\n0.865697 0.616336 0.478186 O\n0.862830 0.612097 0.974035 O\n0.391554 0.399160 0.030441 O\n0.391844 0.394406 0.525127 O\n0.388357 0.887111 0.024254 O\n0.389336 0.882358 0.522716 O\n0.888548 0.387227 0.024802 O\n0.889118 0.392948 0.522988 O\n0.889960 0.887349 0.027387 O\n0.886036 0.880136 0.524120 O\n0.053474 0.098830 0.118324 O\n0.065270 0.105248 0.624250 O\n0.055307 0.604545 0.120055 O\n0.056853 0.601099 0.620873 O\n0.568115 0.097934 0.119472 O\n0.556568 0.094582 0.620549 O\n0.564327 0.600776 0.120771 O\n0.557320 0.602896 0.621874 O\n0.439654 0.405440 0.380510 O\n0.445424 0.404549 0.882068 O\n0.436447 0.897155 0.378284 O\n0.444447 0.901574 0.880532 O\n0.935093 0.403958 0.379506 O\n0.937115 0.402035 0.882526 O\n0.940928 0.890989 0.371565 O\n0.931341 0.901419 0.880262 O\n0.316718 0.264938 0.126694 O\n0.321808 0.272768 0.626448 O\n0.307171 0.768470 0.119263 O\n0.310960 0.770116 0.620314 O\n0.810233 0.269722 0.119944 O\n0.820502 0.274429 0.626379 O\n0.815575 0.769320 0.118724 O\n0.800924 0.771628 0.620318 O\n0.205341 0.226776 0.371907 O\n0.196113 0.235472 0.875918 O\n0.184164 0.726529 0.379337 O\n0.187682 0.724960 0.881082 O\n0.684681 0.230611 0.372788 O\n0.691620 0.231009 0.881615 O\n0.683791 0.723812 0.379660 O\n0.685509 0.729530 0.881285 O\n0.452787 0.032949 0.250051 O\n0.460194 0.032365 0.750990 O\n0.455070 0.527719 0.241035 O\n0.461225 0.530125 0.751306 O\n0.947097 0.030010 0.241976 O\n0.961482 0.025924 0.749696 O\n0.960597 0.529485 0.248571 O\n0.963160 0.525550 0.752684 O\n0.211044 0.470357 0.250653 O\n0.209188 0.467232 0.748789 O\n0.196812 0.962721 0.240432 O\n0.214701 0.974367 0.752923 O\n0.708283 0.466210 0.248920 O\n0.711371 0.475985 0.757768 O\n0.705438 0.970669 0.250044 O\n0.712473 0.974868 0.752112 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Ti",
"V",
"O"
],
"chemical_system": "La-O-Sm-Ti-V",
"density": 6.106221168265939,
"density_atomic": 0.071907364951809,
"volume": 2002.5765107163388,
"volume_molar": 8.374859465419057,
"formula_full": "La28 Sm4 Ti12 V20 O80",
"formula_reduced": "La7SmTi3V5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1273.21683773,
"energy_per_atom": -8.841783595347222,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1184.25683773,
"band_gap": 0.0,
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"total_magnetization": 58.4613125,
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"updated_at": "2021-11-28T01:38:36.143000Z",
"spacegroup": 1
},
{
"id": "mp-1099877",
"created_at": "2022-09-04T14:48:17.641593Z",
"structure_string": "Sr16 Ca16 Ti16 Mn16 O80\n1.0\n-0.000669 -0.012935 11.124294\n11.352260 -0.001329 -0.000617\n-5.677668 15.601305 -5.579580\nSr Ca Ti Mn O\n16 16 16 16 80\ndirect\n0.307577 0.563352 0.614990 Sr\n0.806238 0.062247 0.611859 Sr\n0.808603 0.563360 0.614812 Sr\n0.191121 0.434400 0.382841 Sr\n0.194830 0.438750 0.889690 Sr\n0.691328 0.434189 0.382590 Sr\n0.691524 0.932696 0.382695 Sr\n0.696031 0.936669 0.889519 Sr\n0.058684 0.298133 0.613038 Sr\n0.058722 0.801880 0.614012 Sr\n0.557681 0.300001 0.614043 Sr\n0.557393 0.800075 0.613136 Sr\n0.441126 0.198322 0.382714 Sr\n0.444329 0.199761 0.886643 Sr\n0.941763 0.198287 0.382684 Sr\n0.943738 0.200744 0.888319 Sr\n0.301834 0.068395 0.110535 Ca\n0.302994 0.065043 0.608824 Ca\n0.300805 0.568374 0.113997 Ca\n0.800267 0.067835 0.110196 Ca\n0.801834 0.568668 0.114042 Ca\n0.191372 0.929450 0.385609 Ca\n0.193824 0.934422 0.892493 Ca\n0.692982 0.436087 0.892808 Ca\n0.050892 0.292420 0.110675 Ca\n0.051653 0.794408 0.112812 Ca\n0.550107 0.291961 0.109342 Ca\n0.550626 0.793548 0.110140 Ca\n0.437655 0.705452 0.385604 Ca\n0.440652 0.707357 0.891371 Ca\n0.939543 0.704777 0.385941 Ca\n0.942986 0.707048 0.892818 Ca\n0.003829 0.000600 0.004399 Ti\n0.001972 0.997602 0.497916 Ti\n0.999890 0.502590 0.002840 Ti\n0.997987 0.500142 0.497568 Ti\n0.500722 0.000415 0.003034 Ti\n0.496892 0.998330 0.498052 Ti\n0.502327 0.502653 0.002876 Ti\n0.498203 0.499601 0.497545 Ti\n0.251321 0.251356 0.003220 Ti\n0.248768 0.247341 0.497198 Ti\n0.251822 0.752077 0.003558 Ti\n0.249179 0.749897 0.498144 Ti\n0.751815 0.254327 0.004708 Ti\n0.748444 0.249554 0.498393 Ti\n0.751694 0.748892 0.002010 Ti\n0.748496 0.747417 0.496883 Ti\n0.106395 0.087652 0.245850 Mn\n0.117927 0.093614 0.753282 Mn\n0.105689 0.597349 0.246917 Mn\n0.112739 0.602255 0.754493 Mn\n0.605202 0.089081 0.243800 Mn\n0.608185 0.099659 0.750583 Mn\n0.605212 0.593683 0.245610 Mn\n0.613599 0.596079 0.755861 Mn\n0.355433 0.408251 0.245745 Mn\n0.366372 0.407508 0.753343 Mn\n0.352853 0.899570 0.246089 Mn\n0.359965 0.904138 0.751818 Mn\n0.855639 0.408458 0.246140 Mn\n0.860140 0.410411 0.755888 Mn\n0.859453 0.899491 0.244499 Mn\n0.866918 0.902614 0.752595 Mn\n0.127905 0.117525 0.487084 O\n0.131284 0.120620 0.989650 O\n0.122590 0.623510 0.485462 O\n0.126435 0.626094 0.988298 O\n0.625512 0.122071 0.488877 O\n0.629361 0.125524 0.991149 O\n0.624231 0.621483 0.487445 O\n0.629270 0.620692 0.986641 O\n0.143194 0.380390 0.019551 O\n0.135470 0.375544 0.507931 O\n0.145165 0.882167 0.018432 O\n0.139389 0.878893 0.507293 O\n0.644750 0.383796 0.020005 O\n0.634832 0.376658 0.506527 O\n0.642719 0.878079 0.017058 O\n0.633974 0.873372 0.504872 O\n0.373028 0.113573 0.486571 O\n0.376962 0.113308 0.988782 O\n0.377085 0.619161 0.487587 O\n0.381466 0.619466 0.988108 O\n0.878615 0.117090 0.490894 O\n0.880513 0.116819 0.991062 O\n0.876941 0.617741 0.487767 O\n0.877943 0.614659 0.986782 O\n0.392757 0.388619 0.017397 O\n0.384638 0.380954 0.507608 O\n0.394397 0.887686 0.019401 O\n0.385491 0.883604 0.510143 O\n0.891765 0.388850 0.018413 O\n0.884233 0.381344 0.506705 O\n0.895633 0.886438 0.018755 O\n0.887659 0.879466 0.506399 O\n0.089118 0.095441 0.126779 O\n0.084949 0.079386 0.625097 O\n0.085045 0.598711 0.125602 O\n0.073411 0.584461 0.624578 O\n0.586586 0.096373 0.125127 O\n0.576179 0.082990 0.623376 O\n0.585483 0.598820 0.125481 O\n0.574167 0.581279 0.625927 O\n0.445503 0.414410 0.371839 O\n0.460825 0.411326 0.878010 O\n0.447149 0.908676 0.372244 O\n0.456898 0.908902 0.877606 O\n0.946943 0.414110 0.371684 O\n0.957141 0.411458 0.878631 O\n0.953721 0.909343 0.371933 O\n0.960061 0.907346 0.878566 O\n0.338443 0.281068 0.126382 O\n0.325849 0.285770 0.624912 O\n0.334160 0.776517 0.125648 O\n0.322136 0.787737 0.624483 O\n0.837787 0.281634 0.126813 O\n0.823776 0.295896 0.626483 O\n0.838115 0.775125 0.124233 O\n0.825102 0.790107 0.623592 O\n0.196844 0.207090 0.371866 O\n0.205317 0.216132 0.878318 O\n0.206521 0.713809 0.372511 O\n0.212943 0.722188 0.878794 O\n0.697124 0.203601 0.371942 O\n0.700066 0.220394 0.877804 O\n0.707023 0.704649 0.371691 O\n0.715652 0.716207 0.878090 O\n0.417056 0.067154 0.240046 O\n0.418297 0.071754 0.742261 O\n0.418542 0.583704 0.249388 O\n0.429808 0.584153 0.759965 O\n0.917691 0.069611 0.239374 O\n0.933006 0.070784 0.750405 O\n0.918627 0.583817 0.249667 O\n0.929217 0.583761 0.760679 O\n0.166337 0.421969 0.239854 O\n0.181449 0.432307 0.751641 O\n0.166259 0.914986 0.248744 O\n0.179193 0.923959 0.760512 O\n0.665686 0.418929 0.238976 O\n0.675665 0.424830 0.759805 O\n0.671102 0.917606 0.240090 O\n0.683031 0.933803 0.752252 O\n",
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"elements": [
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],
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"formula_full": "Sr16 Ca16 Ti16 Mn16 O80",
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"updated_at": "2021-11-28T01:38:47.166000Z",
"spacegroup": 1
},
{
"id": "mp-557024",
"created_at": "2022-09-04T14:39:09.311736Z",
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{
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"structure_string": "Sr24 Ca8 Ti8 Mn24 O80\n1.0\n0.009756 -0.017523 11.157483\n11.327867 0.010822 0.009952\n-5.654043 15.848297 -5.607811\nSr Ca Ti Mn O\n24 8 8 24 80\ndirect\n0.307405 0.059555 0.609417 Sr\n0.307571 0.559907 0.609073 Sr\n0.809176 0.061399 0.609280 Sr\n0.809898 0.560007 0.610304 Sr\n0.197845 0.438662 0.390499 Sr\n0.193540 0.436708 0.888988 Sr\n0.194528 0.938921 0.388214 Sr\n0.699111 0.439929 0.389636 Sr\n0.697294 0.439908 0.889814 Sr\n0.701906 0.938675 0.389965 Sr\n0.695269 0.936860 0.888210 Sr\n0.058931 0.295300 0.111663 Sr\n0.058350 0.299411 0.609092 Sr\n0.058693 0.797855 0.609900 Sr\n0.557761 0.300540 0.608717 Sr\n0.557595 0.801026 0.113178 Sr\n0.559973 0.797612 0.609832 Sr\n0.447607 0.201268 0.387743 Sr\n0.441062 0.200543 0.888542 Sr\n0.447496 0.698124 0.387708 Sr\n0.445166 0.699499 0.888956 Sr\n0.947449 0.199428 0.388572 Sr\n0.949187 0.203679 0.889990 Sr\n0.947857 0.699775 0.388460 Sr\n0.301974 0.068416 0.109237 Ca\n0.302848 0.563171 0.109538 Ca\n0.804228 0.065330 0.107873 Ca\n0.803507 0.565957 0.110222 Ca\n0.196029 0.936643 0.892482 Ca\n0.053621 0.798096 0.109575 Ca\n0.550507 0.292577 0.110407 Ca\n0.944934 0.702185 0.891663 Ca\n0.003371 0.998140 0.998099 Ti\n0.005640 0.504290 0.006523 Ti\n0.500228 0.000243 0.001507 Ti\n0.504630 0.999132 0.499060 Ti\n0.503322 0.503477 0.005675 Ti\n0.249243 0.751553 0.002667 Ti\n0.749366 0.251158 0.001463 Ti\n0.757149 0.751008 0.002775 Ti\n0.005019 0.998489 0.499371 Mn\n0.004724 0.500496 0.500021 Mn\n0.505230 0.501621 0.500382 Mn\n0.254989 0.251141 0.001853 Mn\n0.253764 0.248887 0.499276 Mn\n0.254346 0.749795 0.499121 Mn\n0.754010 0.250161 0.499065 Mn\n0.755962 0.748937 0.499715 Mn\n0.104433 0.090343 0.243567 Mn\n0.110637 0.092344 0.750591 Mn\n0.110371 0.595866 0.248255 Mn\n0.112566 0.601954 0.753396 Mn\n0.606549 0.097329 0.245746 Mn\n0.612369 0.097168 0.749940 Mn\n0.610136 0.589959 0.247251 Mn\n0.617251 0.597495 0.751505 Mn\n0.360594 0.402940 0.248549 Mn\n0.363045 0.405102 0.752849 Mn\n0.358381 0.904292 0.246930 Mn\n0.361351 0.904023 0.752622 Mn\n0.854570 0.400504 0.244936 Mn\n0.862535 0.408777 0.754498 Mn\n0.864025 0.906554 0.247169 Mn\n0.864750 0.901962 0.750516 Mn\n0.126379 0.122979 0.493992 O\n0.123218 0.108346 0.990877 O\n0.127683 0.625430 0.492390 O\n0.122124 0.625476 0.987151 O\n0.624747 0.121316 0.492690 O\n0.627224 0.124326 0.993359 O\n0.623747 0.621294 0.492433 O\n0.630292 0.623439 0.992027 O\n0.131613 0.391385 0.011853 O\n0.131927 0.374850 0.504746 O\n0.139530 0.878721 0.016488 O\n0.132035 0.880131 0.507583 O\n0.638673 0.379243 0.013898 O\n0.631028 0.375529 0.504795 O\n0.641232 0.880423 0.012874 O\n0.632140 0.878912 0.507217 O\n0.375923 0.118125 0.491657 O\n0.380175 0.112193 0.991738 O\n0.376180 0.620646 0.493232 O\n0.376849 0.617992 0.991304 O\n0.875707 0.121462 0.494569 O\n0.876491 0.115936 0.992243 O\n0.873343 0.622069 0.491582 O\n0.879139 0.623167 0.990178 O\n0.395166 0.389938 0.016452 O\n0.379640 0.375650 0.503445 O\n0.387118 0.885616 0.014027 O\n0.385046 0.881552 0.507774 O\n0.885032 0.389393 0.014484 O\n0.878955 0.375873 0.504795 O\n0.889543 0.880508 0.014485 O\n0.883725 0.880636 0.506639 O\n0.078053 0.082502 0.128691 O\n0.075794 0.080397 0.634993 O\n0.079175 0.597946 0.126264 O\n0.075089 0.585465 0.633015 O\n0.581615 0.089028 0.127949 O\n0.573859 0.084230 0.627383 O\n0.585692 0.589838 0.126337 O\n0.574518 0.581606 0.631782 O\n0.440728 0.419934 0.364300 O\n0.448218 0.417454 0.873327 O\n0.444894 0.918070 0.370775 O\n0.450948 0.915540 0.875350 O\n0.936507 0.419402 0.362392 O\n0.941300 0.416672 0.871460 O\n0.944371 0.918053 0.368388 O\n0.951888 0.903955 0.876153 O\n0.331746 0.287995 0.138157 O\n0.327509 0.301726 0.639091 O\n0.325408 0.778396 0.125253 O\n0.323969 0.801613 0.634681 O\n0.826736 0.283907 0.126952 O\n0.829978 0.307312 0.641331 O\n0.831507 0.781547 0.126842 O\n0.824296 0.795082 0.628858 O\n0.183991 0.189988 0.357163 O\n0.189434 0.203418 0.863091 O\n0.193845 0.705448 0.368404 O\n0.201563 0.719864 0.877510 O\n0.683037 0.195018 0.360385 O\n0.700450 0.209657 0.877836 O\n0.691669 0.702021 0.368363 O\n0.704400 0.708485 0.875288 O\n0.424751 0.070864 0.238957 O\n0.432432 0.065849 0.752380 O\n0.422687 0.561396 0.238869 O\n0.438766 0.563971 0.752311 O\n0.925004 0.074865 0.239321 O\n0.937712 0.071488 0.752451 O\n0.922918 0.559991 0.238953 O\n0.933838 0.574061 0.760743 O\n0.185138 0.427869 0.247961 O\n0.187988 0.434790 0.752658 O\n0.171231 0.927291 0.240372 O\n0.184108 0.933375 0.760568 O\n0.672225 0.415009 0.240080 O\n0.686645 0.429393 0.751543 O\n0.683777 0.940868 0.248134 O\n0.686093 0.932688 0.752319 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.481607054541543,
"density_atomic": 0.07190500128599912,
"volume": 2002.6423395397221,
"volume_molar": 8.375134764336057,
"formula_full": "Sr24 Ca8 Ti8 Mn24 O80",
"formula_reduced": "Sr3CaTiMn3O10",
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"energy": -1140.01327488,
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"band_gap": 0.0005000000000001,
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"is_magnetic": true,
"total_magnetization": 103.7012633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.503000Z",
"spacegroup": 1
},
{
"id": "mp-1204026",
"created_at": "2022-09-04T14:41:09.443677Z",
"structure_string": "Si48 O96\n1.0\n-7.776239 7.776239 7.776239\n7.776239 -7.776239 7.776239\n7.776239 7.776239 -7.776239\nSi O\n48 96\ndirect\n0.436216 0.265840 0.875108 Si\n0.609268 0.234160 0.670376 Si\n0.890732 0.561108 0.624892 Si\n0.063784 0.938892 0.829624 Si\n0.875108 0.436216 0.265840 Si\n0.670376 0.609268 0.234160 Si\n0.624892 0.890732 0.561108 Si\n0.829624 0.063784 0.938892 Si\n0.265840 0.875108 0.436216 Si\n0.234160 0.670376 0.609268 Si\n0.561108 0.624892 0.890732 Si\n0.938892 0.829624 0.063784 Si\n0.563784 0.734160 0.124892 Si\n0.390732 0.765840 0.329624 Si\n0.109268 0.438892 0.375108 Si\n0.936216 0.061108 0.170376 Si\n0.124892 0.563784 0.734160 Si\n0.329624 0.390732 0.765840 Si\n0.375108 0.109268 0.438892 Si\n0.170376 0.936216 0.061108 Si\n0.734160 0.124892 0.563784 Si\n0.765840 0.329624 0.390732 Si\n0.438892 0.375108 0.109268 Si\n0.061108 0.170376 0.936216 Si\n0.063784 0.624892 0.234160 Si\n0.609268 0.875108 0.938892 Si\n0.890732 0.829624 0.265840 Si\n0.436216 0.670376 0.561108 Si\n0.234160 0.063784 0.624892 Si\n0.938892 0.609268 0.875108 Si\n0.265840 0.890732 0.829624 Si\n0.561108 0.436216 0.670376 Si\n0.624892 0.234160 0.063784 Si\n0.875108 0.938892 0.609268 Si\n0.829624 0.265840 0.890732 Si\n0.670376 0.561108 0.436216 Si\n0.936216 0.375108 0.765840 Si\n0.390732 0.124892 0.061108 Si\n0.109268 0.170376 0.734160 Si\n0.563784 0.329624 0.438892 Si\n0.765840 0.936216 0.375108 Si\n0.061108 0.390732 0.124892 Si\n0.734160 0.109268 0.170376 Si\n0.438892 0.563784 0.329624 Si\n0.375108 0.765840 0.936216 Si\n0.124892 0.061108 0.390732 Si\n0.170376 0.734160 0.109268 Si\n0.329624 0.438892 0.563784 Si\n0.376306 0.311807 0.958312 O\n0.646506 0.188193 0.564499 O\n0.853494 0.417993 0.541688 O\n0.123694 0.082007 0.935501 O\n0.958312 0.376306 0.311807 O\n0.564499 0.646506 0.188193 O\n0.541688 0.853494 0.417993 O\n0.935501 0.123694 0.082007 O\n0.311807 0.958312 0.376306 O\n0.188193 0.564499 0.646506 O\n0.417993 0.541688 0.853494 O\n0.082007 0.935501 0.123694 O\n0.623694 0.688193 0.041688 O\n0.353494 0.811807 0.435501 O\n0.146506 0.582007 0.458312 O\n0.876306 0.917993 0.064499 O\n0.041688 0.623694 0.688193 O\n0.435501 0.353494 0.811807 O\n0.458312 0.146506 0.582007 O\n0.064499 0.876306 0.917993 O\n0.688193 0.041688 0.623694 O\n0.811807 0.435501 0.353494 O\n0.582007 0.458312 0.146506 O\n0.917993 0.064499 0.876306 O\n0.123694 0.541688 0.188193 O\n0.646506 0.958312 0.082007 O\n0.853494 0.935501 0.311807 O\n0.376306 0.564499 0.417993 O\n0.188193 0.123694 0.541688 O\n0.082007 0.646506 0.958312 O\n0.311807 0.853494 0.935501 O\n0.417993 0.376306 0.564499 O\n0.541688 0.188193 0.123694 O\n0.958312 0.082007 0.646506 O\n0.935501 0.311807 0.853494 O\n0.564499 0.417993 0.376306 O\n0.876306 0.458312 0.811807 O\n0.353494 0.041688 0.917993 O\n0.146506 0.064499 0.688193 O\n0.623694 0.435501 0.582007 O\n0.811807 0.876306 0.458312 O\n0.917993 0.353494 0.041688 O\n0.688193 0.146506 0.064499 O\n0.582007 0.623694 0.435501 O\n0.458312 0.811807 0.876306 O\n0.041688 0.917993 0.353494 O\n0.064499 0.688193 0.146506 O\n0.435501 0.582007 0.623694 O\n0.363514 0.136486 0.750000 O\n0.613514 0.363514 0.727028 O\n0.886486 0.613514 0.750000 O\n0.136486 0.886486 0.772972 O\n0.750000 0.363514 0.136486 O\n0.727028 0.613514 0.363514 O\n0.750000 0.886486 0.613514 O\n0.772972 0.136486 0.886486 O\n0.136486 0.750000 0.363514 O\n0.363514 0.727028 0.613514 O\n0.613514 0.750000 0.886486 O\n0.886486 0.772972 0.136486 O\n0.636486 0.863514 0.250000 O\n0.386486 0.636486 0.272972 O\n0.113514 0.386486 0.250000 O\n0.863514 0.113514 0.227028 O\n0.250000 0.636486 0.863514 O\n0.272972 0.386486 0.636486 O\n0.250000 0.113514 0.386486 O\n0.227028 0.863514 0.113514 O\n0.863514 0.250000 0.636486 O\n0.636486 0.272972 0.386486 O\n0.386486 0.250000 0.113514 O\n0.113514 0.227028 0.863514 O\n0.548473 0.250000 0.951527 O\n0.701527 0.250000 0.798473 O\n0.798473 0.596946 0.548473 O\n0.951527 0.903054 0.701527 O\n0.951527 0.548473 0.250000 O\n0.798473 0.701527 0.250000 O\n0.548473 0.798473 0.596946 O\n0.701527 0.951527 0.903054 O\n0.250000 0.951527 0.548473 O\n0.250000 0.798473 0.701527 O\n0.596946 0.548473 0.798473 O\n0.903054 0.701527 0.951527 O\n0.451527 0.750000 0.048473 O\n0.298473 0.750000 0.201527 O\n0.201527 0.403054 0.451527 O\n0.048473 0.096946 0.298473 O\n0.048473 0.451527 0.750000 O\n0.201527 0.298473 0.750000 O\n0.451527 0.201527 0.403054 O\n0.298473 0.048473 0.096946 O\n0.750000 0.048473 0.451527 O\n0.750000 0.201527 0.298473 O\n0.403054 0.451527 0.201527 O\n0.096946 0.298473 0.048473 O\n",
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"elements": [
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],
"chemical_system": "O-Si",
"density": 2.546141580647245,
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"volume": 1880.9133606268977,
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"formula_full": "Si48 O96",
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"updated_at": "2021-11-28T01:35:21.470000Z",
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}
]
}