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{
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{
"id": "mp-693600",
"created_at": "2022-09-04T14:46:59.740974Z",
"structure_string": "Ba4 La12 Mg8 Ti6 W2 O48\n1.0\n2.792211 5.182736 0.000000\n-2.792211 5.182736 0.000000\n0.000000 0.236730 37.763400\nBa La Mg Ti W O\n4 12 8 6 2 48\ndirect\n0.660937 0.660937 0.968698 Ba\n0.011195 0.011195 0.093557 Ba\n0.339063 0.339063 0.031302 Ba\n0.988805 0.988805 0.906443 Ba\n0.892730 0.892730 0.216557 La\n0.083786 0.083786 0.347450 La\n0.382622 0.382622 0.138605 La\n0.229590 0.229590 0.462642 La\n0.494664 0.494664 0.295110 La\n0.352552 0.352552 0.584182 La\n0.647448 0.647448 0.415818 La\n0.505336 0.505336 0.704890 La\n0.770410 0.770410 0.537358 La\n0.617378 0.617378 0.861395 La\n0.916214 0.916214 0.652550 La\n0.107270 0.107270 0.783443 La\n0.194055 0.194055 0.261091 Mg\n0.151878 0.151878 0.186165 Mg\n0.000000 0.000000 0.000000 Mg\n0.380119 0.380119 0.378763 Mg\n0.805945 0.805945 0.738909 Mg\n0.500000 0.500000 0.500000 Mg\n0.848122 0.848122 0.813835 Mg\n0.619881 0.619881 0.621237 Mg\n0.610719 0.610719 0.197333 Ti\n0.798059 0.798059 0.315406 Ti\n0.934190 0.934190 0.442422 Ti\n0.065810 0.065810 0.557578 Ti\n0.201941 0.201941 0.684594 Ti\n0.389281 0.389281 0.802667 Ti\n0.323772 0.323772 0.936405 W\n0.676228 0.676228 0.063595 W\n0.655993 0.172125 0.966253 O\n0.823777 0.823777 0.032473 O\n0.172125 0.655993 0.966253 O\n0.827875 0.344007 0.033747 O\n0.991416 0.499269 0.092036 O\n0.176223 0.176223 0.967527 O\n0.775136 0.775136 0.167016 O\n0.344007 0.827875 0.033747 O\n0.499269 0.991416 0.092036 O\n0.782207 0.280133 0.167314 O\n0.969960 0.445613 0.221487 O\n0.509305 0.509305 0.092589 O\n0.927214 0.927214 0.280115 O\n0.280133 0.782207 0.167314 O\n0.445613 0.969960 0.221487 O\n0.928327 0.431500 0.297484 O\n0.132716 0.644001 0.341238 O\n0.475357 0.475357 0.231547 O\n0.098489 0.098489 0.406481 O\n0.431500 0.928327 0.297484 O\n0.644001 0.132716 0.341238 O\n0.092739 0.593305 0.416045 O\n0.293249 0.791963 0.464085 O\n0.611539 0.611539 0.357385 O\n0.209605 0.209605 0.525208 O\n0.593305 0.092739 0.416045 O\n0.791963 0.293249 0.464085 O\n0.208037 0.706751 0.535915 O\n0.406695 0.907261 0.583955 O\n0.790395 0.790395 0.474792 O\n0.388461 0.388461 0.642615 O\n0.706751 0.208037 0.535915 O\n0.907261 0.406695 0.583955 O\n0.355999 0.867284 0.658762 O\n0.568500 0.071673 0.702516 O\n0.901511 0.901511 0.593519 O\n0.524643 0.524643 0.768453 O\n0.867284 0.355999 0.658762 O\n0.071673 0.568500 0.702516 O\n0.554387 0.030040 0.778513 O\n0.719867 0.217793 0.832686 O\n0.072786 0.072786 0.719885 O\n0.490695 0.490695 0.907411 O\n0.030040 0.554387 0.778513 O\n0.217793 0.719867 0.832686 O\n0.500731 0.008584 0.907964 O\n0.224864 0.224864 0.832984 O\n0.008584 0.500731 0.907964 O\n",
"nsites": 80,
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"elements": [
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"W",
"O"
],
"chemical_system": "Ba-La-Mg-O-Ti-W",
"density": 5.824148008068689,
"density_atomic": 0.07319502807810181,
"volume": 1092.970412070025,
"volume_molar": 8.227527085001118,
"formula_full": "Ba4 La12 Mg8 Ti6 W2 O48",
"formula_reduced": "Ba2La6Mg4Ti3WO24",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -649.25243646,
"energy_per_atom": -8.11565545575,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -607.40043646,
"band_gap": 2.1009,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.567000Z",
"spacegroup": 12
},
{
"id": "mp-744094",
"created_at": "2022-09-04T14:39:25.929914Z",
"structure_string": "Ba4 La12 Mg8 Ti6 W2 O48\n1.0\n2.804142 5.206386 0.000000\n-2.804142 5.206386 0.000000\n0.000000 4.758211 38.327639\nBa La Mg Ti W O\n4 12 8 6 2 48\ndirect\n0.157812 0.157812 0.969054 Ba\n0.509497 0.509497 0.093328 Ba\n0.842188 0.842188 0.030946 Ba\n0.490503 0.490503 0.906672 Ba\n0.367544 0.367544 0.217556 La\n0.574138 0.574138 0.348402 La\n0.878613 0.878613 0.141011 La\n0.726502 0.726502 0.461986 La\n0.993964 0.993964 0.292425 La\n0.847748 0.847748 0.585910 La\n0.152252 0.152252 0.414090 La\n0.006036 0.006036 0.707575 La\n0.273498 0.273498 0.538014 La\n0.121387 0.121387 0.858989 La\n0.425862 0.425862 0.651598 La\n0.632456 0.632456 0.782444 La\n0.684965 0.684965 0.260314 Mg\n0.633289 0.633289 0.187179 Mg\n0.500000 0.500000 0.000000 Mg\n0.887495 0.887495 0.377502 Mg\n0.315035 0.315035 0.739686 Mg\n0.000000 0.000000 0.500000 Mg\n0.366711 0.366711 0.812821 Mg\n0.112505 0.112505 0.622498 Mg\n0.097268 0.097268 0.195302 Ti\n0.296963 0.296963 0.313795 Ti\n0.435003 0.435003 0.441748 Ti\n0.564997 0.564997 0.558252 Ti\n0.703037 0.703037 0.686205 Ti\n0.902732 0.902732 0.804698 Ti\n0.822768 0.822768 0.937353 W\n0.177232 0.177232 0.062647 W\n0.668914 0.150103 0.965575 O\n0.331889 0.331889 0.030557 O\n0.150103 0.668914 0.965575 O\n0.849897 0.331086 0.034425 O\n0.993609 0.486540 0.089932 O\n0.668111 0.668111 0.969443 O\n0.268005 0.268005 0.166093 O\n0.331086 0.849897 0.034425 O\n0.486540 0.993609 0.089932 O\n0.770874 0.271534 0.168264 O\n0.924350 0.447108 0.220503 O\n0.004959 0.004959 0.094209 O\n0.429255 0.429255 0.276567 O\n0.271534 0.770874 0.168264 O\n0.447108 0.924350 0.220503 O\n0.931785 0.424090 0.297130 O\n0.132739 0.618765 0.339015 O\n0.952307 0.952307 0.232287 O\n0.610051 0.610051 0.403980 O\n0.424090 0.931785 0.297130 O\n0.618765 0.132739 0.339015 O\n0.106115 0.598126 0.415910 O\n0.288601 0.789796 0.462461 O\n0.087430 0.087430 0.360564 O\n0.713402 0.713402 0.523672 O\n0.598126 0.106115 0.415910 O\n0.789796 0.288601 0.462461 O\n0.210204 0.711399 0.537539 O\n0.401874 0.893885 0.584090 O\n0.286598 0.286598 0.476328 O\n0.912570 0.912570 0.639436 O\n0.711399 0.210204 0.537539 O\n0.893885 0.401874 0.584090 O\n0.381235 0.867261 0.660985 O\n0.575910 0.068215 0.702870 O\n0.389949 0.389949 0.596020 O\n0.047693 0.047693 0.767713 O\n0.867261 0.381235 0.660985 O\n0.068215 0.575910 0.702870 O\n0.552892 0.075650 0.779497 O\n0.728466 0.229126 0.831736 O\n0.570745 0.570745 0.723433 O\n0.995041 0.995041 0.905791 O\n0.075650 0.552892 0.779497 O\n0.229126 0.728466 0.831736 O\n0.513460 0.006391 0.910068 O\n0.731995 0.731995 0.833907 O\n0.006391 0.513460 0.910068 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
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"La",
"Mg",
"Ti",
"W",
"O"
],
"chemical_system": "Ba-La-Mg-O-Ti-W",
"density": 5.688036566586414,
"density_atomic": 0.0714844464158151,
"volume": 1119.1245650088847,
"volume_molar": 8.424407073071592,
"formula_full": "Ba4 La12 Mg8 Ti6 W2 O48",
"formula_reduced": "Ba2La6Mg4Ti3WO24",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -665.7773138,
"energy_per_atom": -8.3222164225,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.046000Z",
"spacegroup": 12
},
{
"id": "mp-695403",
"created_at": "2022-09-04T14:42:50.354158Z",
"structure_string": "Ba6 La6 Mg3 Ti9 O36\n1.0\n-5.660860 0.000000 0.000000\n2.821077 4.913081 0.000000\n-0.024646 -0.046005 -27.588743\nBa La Mg Ti O\n6 6 3 9 36\ndirect\n0.833438 0.166181 0.288976 Ba\n0.166562 0.833819 0.711024 Ba\n0.500058 0.500550 0.626948 Ba\n0.833807 0.166747 0.542383 Ba\n0.166193 0.833253 0.457617 Ba\n0.499942 0.499450 0.373052 Ba\n0.169950 0.835648 0.205729 La\n0.495196 0.501821 0.123928 La\n0.832929 0.166972 0.041152 La\n0.504804 0.498179 0.876072 La\n0.167071 0.833028 0.958848 La\n0.830050 0.164352 0.794271 La\n0.835466 0.165452 0.163626 Mg\n0.500000 0.500000 0.000000 Mg\n0.164534 0.834548 0.836374 Mg\n0.164032 0.833156 0.081933 Ti\n0.492648 0.498831 0.243739 Ti\n0.507352 0.501169 0.756261 Ti\n0.835968 0.166844 0.918067 Ti\n0.168734 0.831298 0.329839 Ti\n0.831266 0.168702 0.670161 Ti\n0.168205 0.834458 0.584883 Ti\n0.831795 0.165542 0.415117 Ti\n0.500000 0.500000 0.500000 Ti\n0.329205 0.156823 0.286212 O\n0.165846 0.387967 0.208515 O\n0.341902 0.676009 0.289879 O\n0.802334 0.717680 0.052708 O\n0.330171 0.158548 0.041853 O\n0.091153 0.036274 0.132644 O\n0.596496 0.299131 0.199379 O\n0.853072 0.669259 0.283646 O\n0.471466 0.047118 0.887161 O\n0.000490 0.492041 0.877603 O\n0.756538 0.371924 0.967849 O\n0.243462 0.628076 0.032151 O\n0.669987 0.814738 0.203486 O\n0.999510 0.507959 0.122397 O\n0.528534 0.952882 0.112839 O\n0.146928 0.330741 0.716354 O\n0.670795 0.843177 0.713788 O\n0.403504 0.700869 0.800621 O\n0.908847 0.963726 0.867356 O\n0.669829 0.841452 0.958147 O\n0.197666 0.282320 0.947292 O\n0.835172 0.664353 0.542099 O\n0.333097 0.166687 0.542409 O\n0.998576 0.999149 0.627362 O\n0.658098 0.323991 0.710121 O\n0.330013 0.185262 0.796514 O\n0.834154 0.612033 0.791485 O\n0.502982 0.001467 0.373060 O\n0.662418 0.331690 0.457396 O\n0.337582 0.668310 0.542604 O\n0.002436 0.500077 0.627382 O\n0.497018 0.998533 0.626940 O\n0.001424 0.000851 0.372638 O\n0.666903 0.833313 0.457591 O\n0.164828 0.335647 0.457901 O\n0.997564 0.499923 0.372618 O\n",
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"elements": [
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"density": 5.923387121903232,
"density_atomic": 0.07819572276381753,
"volume": 767.3053957340363,
"volume_molar": 7.701368498363117,
"formula_full": "Ba6 La6 Mg3 Ti9 O36",
"formula_reduced": "Ba2La2MgTi3O12",
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"energy": -509.1016929000001,
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"updated_at": "2021-11-28T01:35:54.048000Z",
"spacegroup": 2
},
{
"id": "mp-1228490",
"created_at": "2022-09-04T14:45:26.280466Z",
"structure_string": "Ba2 La2 Mg1 Ti3 O12\n1.0\n9.265676 -2.843862 0.000000\n9.265676 2.843862 0.000000\n8.392826 0.000000 4.847762\nBa La Mg Ti O\n2 2 1 3 12\ndirect\n0.624470 0.624470 0.624470 Ba\n0.375530 0.375530 0.375530 Ba\n0.126229 0.126229 0.126229 La\n0.873771 0.873771 0.873771 La\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.752955 0.752955 0.752955 Ti\n0.247045 0.247045 0.247045 Ti\n0.108788 0.635874 0.635874 O\n0.366651 0.882418 0.882418 O\n0.891212 0.364126 0.364126 O\n0.633349 0.117582 0.117582 O\n0.364126 0.891212 0.364126 O\n0.635874 0.108788 0.635874 O\n0.117582 0.633349 0.117582 O\n0.882418 0.366651 0.882418 O\n0.364126 0.364126 0.891212 O\n0.635874 0.635874 0.108788 O\n0.117582 0.117582 0.633349 O\n0.882418 0.882418 0.366651 O\n",
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"elements": [
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"formula_full": "Ba2 La2 Mg1 Ti3 O12",
"formula_reduced": "Ba2La2MgTi3O12",
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"updated_at": "2021-11-28T01:36:59.508000Z",
"spacegroup": 166
},
{
"id": "mp-40251",
"created_at": "2022-09-04T14:41:54.111300Z",
"structure_string": "Ba1 La1 Mg1 Ta1 O6\n1.0\n0.000000 4.062703 4.062703\n4.062703 0.000000 4.062703\n4.062703 4.062703 0.000000\nBa La Mg Ta O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ta\n0.745535 0.254465 0.254465 O\n0.254465 0.254465 0.745535 O\n0.254465 0.745535 0.254465 O\n0.745535 0.254465 0.745535 O\n0.745535 0.745535 0.254465 O\n0.254465 0.745535 0.745535 O\n",
"nsites": 10,
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],
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"formula_full": "Ba1 La1 Mg1 Ta1 O6",
"formula_reduced": "BaLaMgTaO6",
"formula_anonymous": "ABCDE6",
"energy": -84.38791359999999,
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"updated_at": "2021-11-28T01:35:29.032000Z",
"spacegroup": 216
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{
"id": "mp-39249",
"created_at": "2022-09-04T14:44:15.510292Z",
"structure_string": "Ba1 La1 Mg1 Ru1 O6\n1.0\n-2.832376 2.832376 4.074920\n2.832376 -2.832376 4.074920\n2.832376 2.832376 -4.074920\nBa La Mg Ru O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 La\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Ru\n0.993381 0.493381 0.500000 O\n0.535731 0.522273 0.592774 O\n0.057043 0.464269 0.986542 O\n0.506619 0.006619 0.500000 O\n0.477727 0.070501 0.013458 O\n0.929499 0.942957 0.407226 O\n",
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],
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"volume": 130.76179987441108,
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"formula_full": "Ba1 La1 Mg1 Ru1 O6",
"formula_reduced": "BaLaMgRuO6",
"formula_anonymous": "ABCDE6",
"energy": -75.01141921,
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{
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