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{
"id": "mp-1210469",
"created_at": "2022-09-04T14:42:10.521317Z",
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"elements": [
"Rb",
"Ba",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-O-Rb",
"density": 4.794034256584495,
"density_atomic": 0.07111093744816481,
"volume": 2446.8809756141177,
"volume_molar": 8.468656125353071,
"formula_full": "Rb12 Ba6 Ge48 O108",
"formula_reduced": "Rb2Ba(Ge4O9)2",
"formula_anonymous": "AB2C8D18",
"energy": -1170.82368407,
"energy_per_atom": -6.728871747528735,
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"band_gap": 2.9965,
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"total_magnetization": 0.0001383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.276000Z",
"spacegroup": 165
},
{
"id": "mp-1099902",
"created_at": "2022-09-04T14:40:21.652732Z",
"structure_string": "La28 Sm4 Mn4 Fe28 O80\n1.0\n0.006726 0.007557 11.034527\n11.828672 0.001341 0.006298\n-5.916239 15.860424 -5.509291\nLa Sm Mn Fe O\n28 4 4 28 80\ndirect\n0.301845 0.062252 0.111718 La\n0.305352 0.064047 0.609610 La\n0.304841 0.566187 0.610543 La\n0.805169 0.064518 0.611466 La\n0.804827 0.564809 0.110851 La\n0.803024 0.564295 0.610239 La\n0.193571 0.434941 0.387987 La\n0.191849 0.435927 0.892778 La\n0.192035 0.933715 0.386126 La\n0.192889 0.935676 0.889018 La\n0.693599 0.435340 0.388312 La\n0.693181 0.935077 0.389580 La\n0.692601 0.936407 0.889041 La\n0.053671 0.296971 0.111408 La\n0.053249 0.293936 0.609357 La\n0.052816 0.796517 0.609979 La\n0.555115 0.296007 0.111379 La\n0.555131 0.297978 0.613274 La\n0.550464 0.796422 0.111002 La\n0.554879 0.796435 0.611332 La\n0.444048 0.203070 0.388883 La\n0.446499 0.206425 0.890334 La\n0.442934 0.702542 0.386932 La\n0.444348 0.704116 0.889354 La\n0.943786 0.204275 0.387820 La\n0.940525 0.203967 0.889294 La\n0.943684 0.702350 0.386994 La\n0.942826 0.703698 0.891028 La\n0.301706 0.565758 0.109946 Sm\n0.802532 0.066050 0.108123 Sm\n0.692030 0.435364 0.891469 Sm\n0.054519 0.794112 0.110492 Sm\n0.108615 0.595859 0.750435 Mn\n0.362296 0.403139 0.751028 Mn\n0.360083 0.904425 0.750490 Mn\n0.860032 0.903864 0.247014 Mn\n0.005494 0.999475 0.001840 Fe\n0.005469 0.998445 0.498835 Fe\n0.005043 0.501630 0.001151 Fe\n0.005588 0.500289 0.500099 Fe\n0.505961 0.999609 0.001089 Fe\n0.504890 0.999723 0.499451 Fe\n0.505796 0.500557 0.000392 Fe\n0.504604 0.499751 0.499383 Fe\n0.255554 0.250640 0.001604 Fe\n0.255572 0.249083 0.499390 Fe\n0.255137 0.749568 0.000112 Fe\n0.255538 0.749729 0.499283 Fe\n0.754962 0.250846 0.000573 Fe\n0.754864 0.249818 0.499886 Fe\n0.757421 0.751111 0.001939 Fe\n0.754410 0.749964 0.499481 Fe\n0.108495 0.100001 0.247853 Fe\n0.112181 0.103825 0.750873 Fe\n0.113570 0.602702 0.247964 Fe\n0.613427 0.101255 0.249070 Fe\n0.612986 0.104704 0.750548 Fe\n0.608300 0.601022 0.248181 Fe\n0.614169 0.602372 0.752165 Fe\n0.360858 0.398120 0.248074 Fe\n0.359469 0.895646 0.248233 Fe\n0.861744 0.396935 0.249199 Fe\n0.859717 0.398128 0.751535 Fe\n0.862269 0.898019 0.751028 Fe\n0.115777 0.116969 0.477944 O\n0.114251 0.118464 0.978658 O\n0.115505 0.616881 0.476486 O\n0.116633 0.619948 0.981217 O\n0.616135 0.117069 0.478143 O\n0.616427 0.119203 0.980102 O\n0.615623 0.617054 0.478756 O\n0.616445 0.616101 0.975915 O\n0.139555 0.387452 0.024498 O\n0.136214 0.381566 0.520912 O\n0.136566 0.881508 0.025819 O\n0.137786 0.882499 0.521838 O\n0.635586 0.382867 0.021020 O\n0.636874 0.382518 0.521480 O\n0.642526 0.887648 0.026358 O\n0.637716 0.883255 0.521057 O\n0.364942 0.109400 0.476390 O\n0.365461 0.109093 0.978669 O\n0.365448 0.609951 0.476666 O\n0.365660 0.609455 0.980172 O\n0.866893 0.111821 0.479078 O\n0.864524 0.109739 0.981042 O\n0.866040 0.611142 0.478659 O\n0.862765 0.607368 0.974328 O\n0.385796 0.392074 0.025076 O\n0.386647 0.387501 0.520144 O\n0.388120 0.888117 0.023287 O\n0.387717 0.887821 0.520967 O\n0.883924 0.388639 0.019389 O\n0.886964 0.388441 0.521301 O\n0.891536 0.891629 0.028440 O\n0.886488 0.888865 0.520571 O\n0.092678 0.117081 0.139650 O\n0.091453 0.113757 0.639868 O\n0.100264 0.616543 0.139175 O\n0.094552 0.616870 0.639519 O\n0.601600 0.114893 0.140472 O\n0.592453 0.114662 0.639324 O\n0.593550 0.616412 0.139553 O\n0.592236 0.613266 0.641056 O\n0.451339 0.385507 0.358814 O\n0.464633 0.384490 0.861278 O\n0.450758 0.885101 0.359405 O\n0.456323 0.883973 0.861680 O\n0.950870 0.385672 0.359931 O\n0.953749 0.385228 0.861080 O\n0.955342 0.883170 0.358785 O\n0.952932 0.885943 0.861421 O\n0.343258 0.271576 0.140148 O\n0.345869 0.272832 0.639026 O\n0.342336 0.771005 0.139801 O\n0.346013 0.773744 0.639205 O\n0.841182 0.273658 0.139133 O\n0.840517 0.276548 0.640817 O\n0.856950 0.769750 0.139621 O\n0.840491 0.775807 0.640062 O\n0.198252 0.221792 0.358439 O\n0.203603 0.225600 0.861236 O\n0.202713 0.724749 0.359070 O\n0.205709 0.727018 0.861386 O\n0.702020 0.224221 0.359668 O\n0.702048 0.227482 0.860961 O\n0.699901 0.723365 0.359522 O\n0.704277 0.728014 0.861563 O\n0.420104 0.067595 0.250170 O\n0.419731 0.073398 0.750625 O\n0.412493 0.569632 0.244291 O\n0.418419 0.572447 0.749929 O\n0.912091 0.073712 0.244529 O\n0.918667 0.070555 0.750887 O\n0.920917 0.567848 0.248997 O\n0.916138 0.570984 0.750499 O\n0.168344 0.430360 0.249548 O\n0.169002 0.425967 0.751005 O\n0.162922 0.925349 0.244157 O\n0.167664 0.929689 0.750280 O\n0.668409 0.431172 0.250069 O\n0.667876 0.430501 0.756232 O\n0.668248 0.927472 0.249728 O\n0.668500 0.932098 0.750139 O\n",
"nsites": 144,
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"elements": [
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"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 6.057719598938234,
"density_atomic": 0.06954029604010611,
"volume": 2070.741831713667,
"volume_molar": 8.659929714027733,
"formula_full": "La28 Sm4 Mn4 Fe28 O80",
"formula_reduced": "La7SmMnFe7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1221.31676225,
"energy_per_atom": -8.481366404513889,
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"band_gap": 0.8737000000000004,
"is_gap_direct": true,
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"updated_at": "2021-11-28T01:34:47.905000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:46:19.136373Z",
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},
{
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"created_at": "2022-09-04T14:43:59.307307Z",
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},
{
"id": "mp-1247597",
"created_at": "2022-09-04T14:43:10.765401Z",
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{
"id": "mp-1076493",
"created_at": "2022-09-04T14:43:11.561244Z",
"structure_string": "Ba4 Sr28 Ti20 Mn12 O80\n1.0\n0.025808 0.016347 11.273399\n11.450469 -0.014105 0.026177\n-5.757473 16.142822 -5.627821\nBa Sr Ti Mn O\n4 28 20 12 80\ndirect\n0.308259 0.062273 0.115877 Ba\n0.314884 0.560822 0.116968 Ba\n0.810427 0.066892 0.117087 Ba\n0.058136 0.801452 0.112705 Ba\n0.306862 0.061803 0.610105 Sr\n0.313025 0.559026 0.611222 Sr\n0.807115 0.063846 0.607731 Sr\n0.805018 0.559524 0.107529 Sr\n0.803060 0.558162 0.611055 Sr\n0.200833 0.440262 0.393446 Sr\n0.198272 0.437574 0.888844 Sr\n0.201479 0.934703 0.394644 Sr\n0.204172 0.938238 0.890025 Sr\n0.700096 0.437084 0.395781 Sr\n0.696395 0.442153 0.885979 Sr\n0.698465 0.938396 0.388005 Sr\n0.689888 0.934899 0.888694 Sr\n0.056028 0.296575 0.106532 Sr\n0.053620 0.294434 0.610278 Sr\n0.057754 0.806082 0.612281 Sr\n0.552276 0.293520 0.102945 Sr\n0.560944 0.296300 0.608777 Sr\n0.561390 0.799510 0.111571 Sr\n0.560383 0.798480 0.609889 Sr\n0.448312 0.204018 0.393333 Sr\n0.442042 0.194182 0.887316 Sr\n0.449622 0.699513 0.391083 Sr\n0.448984 0.705156 0.889768 Sr\n0.946867 0.208070 0.393134 Sr\n0.950593 0.198563 0.886643 Sr\n0.948291 0.703305 0.393295 Sr\n0.945393 0.697798 0.888374 Sr\n0.994844 0.990109 0.981794 Ti\n0.003270 0.999701 0.498442 Ti\n0.997095 0.490986 0.985782 Ti\n0.009671 0.508318 0.511112 Ti\n0.503086 0.998893 0.000894 Ti\n0.505649 0.998747 0.498771 Ti\n0.498346 0.491625 0.985050 Ti\n0.504149 0.499248 0.499786 Ti\n0.252376 0.248879 0.997758 Ti\n0.259082 0.252986 0.508432 Ti\n0.255529 0.749133 0.997681 Ti\n0.262374 0.754683 0.513869 Ti\n0.747696 0.247838 0.988643 Ti\n0.753063 0.247594 0.498226 Ti\n0.751027 0.748964 0.998394 Ti\n0.760120 0.753667 0.508558 Ti\n0.115468 0.094004 0.259802 Ti\n0.108619 0.582327 0.249892 Ti\n0.631245 0.583759 0.254438 Ti\n0.837981 0.421046 0.250564 Ti\n0.108964 0.094105 0.748708 Mn\n0.109594 0.592971 0.751527 Mn\n0.614193 0.100710 0.252146 Mn\n0.606576 0.091253 0.746439 Mn\n0.608369 0.593744 0.748628 Mn\n0.369392 0.396644 0.251940 Mn\n0.355874 0.408951 0.748331 Mn\n0.373182 0.906345 0.253588 Mn\n0.360427 0.908992 0.752405 Mn\n0.856885 0.404995 0.745244 Mn\n0.859814 0.893882 0.252003 Mn\n0.854203 0.909605 0.746407 Mn\n0.126056 0.123702 0.490149 O\n0.120247 0.121801 0.991387 O\n0.126075 0.621908 0.490120 O\n0.122573 0.618191 0.991397 O\n0.625818 0.121092 0.491278 O\n0.626987 0.128077 0.992493 O\n0.627117 0.622856 0.490700 O\n0.624265 0.619460 0.992243 O\n0.127394 0.377264 0.004861 O\n0.130501 0.377392 0.503325 O\n0.126180 0.878629 0.002322 O\n0.136092 0.873071 0.506294 O\n0.632509 0.379756 0.005894 O\n0.632427 0.377743 0.506954 O\n0.631387 0.874711 0.005681 O\n0.635080 0.873462 0.505644 O\n0.372343 0.120198 0.490689 O\n0.373782 0.121607 0.991374 O\n0.372784 0.621547 0.491003 O\n0.379762 0.618193 0.993283 O\n0.877479 0.118199 0.491766 O\n0.877245 0.123952 0.994841 O\n0.877433 0.621096 0.493038 O\n0.875326 0.615663 0.992013 O\n0.384564 0.378644 0.003279 O\n0.381840 0.379750 0.508492 O\n0.383006 0.876831 0.003753 O\n0.380787 0.875094 0.506825 O\n0.883269 0.380221 0.006996 O\n0.886750 0.384602 0.508013 O\n0.880859 0.881498 0.002446 O\n0.883230 0.878406 0.507677 O\n0.086783 0.111973 0.158373 O\n0.075104 0.077400 0.623344 O\n0.080044 0.590789 0.146018 O\n0.076187 0.584830 0.626080 O\n0.567996 0.080337 0.123396 O\n0.570377 0.077623 0.622119 O\n0.595380 0.600615 0.151611 O\n0.570065 0.582744 0.623972 O\n0.442280 0.418005 0.375986 O\n0.447167 0.414904 0.870411 O\n0.447788 0.913251 0.375309 O\n0.449198 0.922995 0.875127 O\n0.927079 0.414003 0.356204 O\n0.942954 0.416117 0.870750 O\n0.949297 0.913240 0.375125 O\n0.943490 0.918241 0.868766 O\n0.317894 0.304346 0.124200 O\n0.320304 0.295103 0.624729 O\n0.322560 0.803360 0.125828 O\n0.322666 0.792522 0.627696 O\n0.819037 0.319341 0.140682 O\n0.823078 0.294390 0.622870 O\n0.818478 0.794069 0.125256 O\n0.822437 0.791584 0.625223 O\n0.195742 0.212461 0.360917 O\n0.193452 0.205779 0.874093 O\n0.193766 0.702752 0.348829 O\n0.198168 0.702881 0.875910 O\n0.705372 0.208182 0.377188 O\n0.697135 0.206947 0.873265 O\n0.703256 0.704030 0.358115 O\n0.696708 0.701040 0.874628 O\n0.440981 0.074714 0.260340 O\n0.425524 0.074177 0.748166 O\n0.465851 0.555820 0.260015 O\n0.425766 0.575065 0.750294 O\n0.958140 0.058735 0.261430 O\n0.924262 0.074439 0.746654 O\n0.948806 0.558804 0.252876 O\n0.926610 0.574221 0.749315 O\n0.182700 0.439403 0.250393 O\n0.174321 0.423391 0.748713 O\n0.192771 0.953194 0.260087 O\n0.177582 0.926300 0.750797 O\n0.665860 0.410652 0.249490 O\n0.675664 0.424358 0.747101 O\n0.683420 0.933986 0.249927 O\n0.674286 0.924953 0.749987 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Sr-Ti",
"density": 4.700666499546752,
"density_atomic": 0.06910007152178947,
"volume": 2083.934167196805,
"volume_molar": 8.715100617661482,
"formula_full": "Ba4 Sr28 Ti20 Mn12 O80",
"formula_reduced": "BaSr7Ti5Mn3O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1168.7623090799998,
"energy_per_atom": -8.116404924166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1093.78630908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.8793446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.269000Z",
"spacegroup": 1
}
]
}