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{
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{
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"structure_string": "Ba4 Sr4 Y4 Bi4 O24\n1.0\n8.627162 0.000000 0.000000\n0.000000 8.631383 0.000000\n0.000000 0.000000 8.622308\nBa Sr Y Bi O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.249589 0.252502 0.248179 Y\n0.750411 0.747498 0.248179 Y\n0.750411 0.252502 0.751821 Y\n0.249589 0.747498 0.751821 Y\n0.750435 0.746679 0.752236 Bi\n0.249565 0.253321 0.752236 Bi\n0.249565 0.746679 0.247764 Bi\n0.750435 0.253321 0.247764 Bi\n0.993920 0.218777 0.274179 O\n0.006080 0.781223 0.274179 O\n0.006080 0.218777 0.725821 O\n0.993920 0.781223 0.725821 O\n0.284037 0.992085 0.210722 O\n0.284037 0.007915 0.789278 O\n0.715963 0.007915 0.210722 O\n0.715963 0.992085 0.789278 O\n0.212358 0.289212 0.994242 O\n0.787642 0.289212 0.005758 O\n0.212358 0.710788 0.005758 O\n0.787642 0.710788 0.994242 O\n0.506890 0.289822 0.213778 O\n0.493110 0.710178 0.213778 O\n0.493110 0.289822 0.786222 O\n0.506890 0.710178 0.786222 O\n0.214551 0.505853 0.288444 O\n0.214551 0.494147 0.711556 O\n0.785449 0.494147 0.288444 O\n0.785449 0.505853 0.711556 O\n0.279756 0.224374 0.507271 O\n0.720244 0.224374 0.492729 O\n0.279756 0.775626 0.492729 O\n0.720244 0.775626 0.507271 O\n",
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"formula_full": "Ba4 Sr4 Y4 Bi4 O24",
"formula_reduced": "BaSrYBiO6",
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"energy_uncorrected": -270.67346748,
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"updated_at": "2021-11-28T01:35:07.684000Z",
"spacegroup": 16
},
{
"id": "mp-1522695",
"created_at": "2022-09-04T14:41:18.511318Z",
"structure_string": "K1 Ca1 Tb1 Nb1 O6\n1.0\n0.000000 -4.240266 -4.240266\n4.240266 0.000000 -4.240266\n4.240266 -4.240266 0.000000\nK Ca Tb Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Nb\n0.763671 0.236329 0.236329 O\n0.236329 0.763671 0.763671 O\n0.763671 0.236329 0.763671 O\n0.236329 0.763671 0.236329 O\n0.763671 0.763671 0.236329 O\n0.236329 0.236329 0.763671 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ca-K-Nb-O-Tb",
"density": 4.650205845712499,
"density_atomic": 0.0655829125134209,
"volume": 152.4787420496703,
"volume_molar": 9.182484475308454,
"formula_full": "K1 Ca1 Tb1 Nb1 O6",
"formula_reduced": "KCaTbNbO6",
"formula_anonymous": "ABCDE6",
"energy": -76.87538148,
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"updated_at": "2021-11-28T01:35:26.516000Z",
"spacegroup": 216
},
{
"id": "mp-684742",
"created_at": "2022-09-04T14:42:25.926721Z",
"structure_string": "Sr4 La4 Ta4 Mn4 O24\n1.0\n-5.709581 5.865939 0.012336\n-5.709620 -5.865977 0.012348\n-5.677022 -0.000027 8.139720\nSr La Ta Mn O\n4 4 4 4 24\ndirect\n0.391371 0.352887 0.248595 Sr\n0.891366 0.852882 0.248597 Sr\n0.102880 0.641366 0.748591 Sr\n0.602880 0.141370 0.748599 Sr\n0.410040 0.855821 0.245377 La\n0.910041 0.355819 0.245377 La\n0.105820 0.160033 0.745382 La\n0.605815 0.660035 0.745384 La\n0.748377 0.252902 0.999549 Ta\n0.248384 0.752913 0.999543 Ta\n0.002913 0.998383 0.499544 Ta\n0.502910 0.498382 0.499546 Ta\n0.997972 0.504568 0.498750 Mn\n0.254566 0.247984 0.998745 Mn\n0.497964 0.004568 0.498754 Mn\n0.754579 0.747974 0.998745 Mn\n0.347617 0.816025 0.761475 O\n0.847619 0.316025 0.761479 O\n0.566033 0.597619 0.261478 O\n0.066024 0.097616 0.261480 O\n0.761774 0.991003 0.047377 O\n0.261774 0.490998 0.047381 O\n0.241002 0.511775 0.547375 O\n0.740996 0.011770 0.547386 O\n0.559672 0.756296 0.462722 O\n0.059674 0.256293 0.462722 O\n0.006294 0.309672 0.962723 O\n0.506297 0.809670 0.962719 O\n0.487318 0.175195 0.048301 O\n0.987323 0.675192 0.048298 O\n0.925191 0.737320 0.548306 O\n0.425188 0.237321 0.548306 O\n0.260975 0.968713 0.449555 O\n0.760973 0.468712 0.449556 O\n0.718711 0.510972 0.949560 O\n0.218715 0.010978 0.949554 O\n0.945039 0.916436 0.738292 O\n0.445041 0.416438 0.738288 O\n0.166433 0.695039 0.238291 O\n0.666438 0.195035 0.238293 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"La",
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"O"
],
"chemical_system": "La-Mn-O-Sr-Ta",
"density": 6.812894632570795,
"density_atomic": 0.07347356330254716,
"volume": 544.4135033343795,
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"formula_full": "Sr4 La4 Ta4 Mn4 O24",
"formula_reduced": "SrLaTaMnO6",
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"updated_at": "2021-11-28T01:35:50.431000Z",
"spacegroup": 7
}
]
}