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{
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"structure_string": "Ba6 B4 O12\n1.0\n4.806374 2.774961 4.471811\n-4.806374 2.774961 4.471811\n-0.000000 -5.549923 4.471811\nBa B O\n6 4 12\ndirect\n0.099073 0.750000 0.400928 Ba\n0.250000 0.599072 0.900927 Ba\n0.599072 0.900927 0.250000 Ba\n0.400928 0.099073 0.750000 Ba\n0.750000 0.400928 0.099072 Ba\n0.900927 0.250000 0.599072 Ba\n0.885899 0.885899 0.885899 B\n0.614100 0.614100 0.614100 B\n0.114100 0.114100 0.114100 B\n0.385900 0.385900 0.385900 B\n0.529165 0.237941 0.392353 O\n0.892353 0.737941 0.029165 O\n0.762059 0.607647 0.470835 O\n0.607647 0.470835 0.762059 O\n0.392353 0.529165 0.237941 O\n0.029166 0.892353 0.737941 O\n0.237941 0.392353 0.529165 O\n0.470835 0.762059 0.607647 O\n0.262059 0.970834 0.107647 O\n0.737941 0.029166 0.892353 O\n0.107647 0.262059 0.970834 O\n0.970834 0.107647 0.262059 O\n",
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{
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"structure_string": "Ba6 Bi2 N2\n1.0\n3.840893 -6.652623 0.000000\n3.840893 6.652623 -0.000000\n-0.000000 -0.000000 6.746090\nBa Bi N\n6 2 2\ndirect\n0.159567 0.319135 0.250000 Ba\n0.319135 0.159567 0.750000 Ba\n0.840432 0.159567 0.750000 Ba\n0.840432 0.680864 0.750000 Ba\n0.159567 0.840432 0.250000 Ba\n0.680864 0.840432 0.250000 Ba\n0.333333 0.666666 0.750000 Bi\n0.666666 0.333333 0.250000 Bi\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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{
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"structure_string": "Ba6 Bi2 Ru2 Ir2 O18\n1.0\n5.971137 0.003761 0.120662\n-2.966902 5.181890 0.120662\n-0.034362 -0.059312 14.895155\nBa Bi Ru Ir O\n6 2 2 2 18\ndirect\n0.340109 0.673799 0.405803 Ba\n0.325729 0.656831 0.096403 Ba\n0.656832 0.325728 0.596403 Ba\n0.673799 0.340108 0.905803 Ba\n0.994255 0.006292 0.249945 Ba\n0.006293 0.994255 0.749945 Ba\n0.998617 0.999405 0.500661 Bi\n0.999406 0.998615 0.000661 Bi\n0.681453 0.350966 0.335153 Ru\n0.350967 0.681453 0.835153 Ru\n0.649405 0.319218 0.166281 Ir\n0.319218 0.649404 0.666281 Ir\n0.504165 0.026740 0.262792 O\n0.974912 0.497501 0.239977 O\n0.494756 0.508687 0.751445 O\n0.508687 0.494755 0.251445 O\n0.213083 0.866212 0.902987 O\n0.132192 0.787653 0.593966 O\n0.787653 0.132191 0.093966 O\n0.866212 0.213082 0.402987 O\n0.597949 0.786585 0.570430 O\n0.134564 0.318836 0.601044 O\n0.318836 0.134563 0.101044 O\n0.861937 0.677305 0.397033 O\n0.216890 0.403964 0.926075 O\n0.026741 0.504165 0.762792 O\n0.786586 0.597948 0.070430 O\n0.403964 0.216890 0.426075 O\n0.677306 0.861937 0.897033 O\n0.497502 0.974911 0.739977 O\n",
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"formula_full": "Ba6 Bi2 Ru2 Ir2 O18",
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{
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"created_at": "2022-09-04T14:38:19.149888Z",
"updated_at": "2022-09-04T14:38:19.149914Z",
"structure_string": "Ba6 Bi4 Te2 O18\n1.0\n3.130436 -5.422074 0.000000\n3.130436 5.422074 -0.000000\n-0.000000 -0.000000 14.906645\nBa Bi Te O\n6 4 2 18\ndirect\n0.333334 0.666668 0.083902 Ba\n0.666668 0.333334 0.916099 Ba\n0.333334 0.666668 0.583902 Ba\n0.666668 0.333334 0.416098 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333334 0.666668 0.334171 Bi\n0.666668 0.333334 0.665829 Bi\n0.333334 0.666668 0.834172 Bi\n0.666668 0.333334 0.165829 Bi\n0.000000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.288432 0.210170 0.575681 O\n0.000000 0.442638 0.750000 O\n0.442638 0.442638 0.250000 O\n0.557363 0.000001 0.250000 O\n0.288432 0.078262 0.075681 O\n0.210171 0.921739 0.424319 O\n0.078262 0.288432 0.424319 O\n0.557363 0.557363 0.750000 O\n0.210170 0.288432 0.924319 O\n0.711569 0.789831 0.424319 O\n0.789831 0.711569 0.075681 O\n0.789830 0.078263 0.575681 O\n0.921739 0.210171 0.075681 O\n0.078263 0.789830 0.924319 O\n0.000001 0.557363 0.250000 O\n0.921739 0.711569 0.575681 O\n0.442638 0.000000 0.750000 O\n0.711569 0.921739 0.924319 O\n",
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"formula_full": "Ba6 Bi4 Te2 O18",
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{
"id": "jvasp-52533",
"created_at": "2022-09-04T14:38:07.371115Z",
"updated_at": "2022-09-04T14:38:07.371140Z",
"structure_string": "Ba6 Br4 O4\n1.0\n0.000000 7.471254 -0.028817\n8.215894 0.000000 0.000000\n0.000000 -3.224382 -7.065624\nBa Br O\n6 4 4\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.405759 0.879085 0.769095 Ba\n0.594241 0.379085 0.730905 Ba\n0.405759 0.620915 0.269095 Ba\n0.594241 0.120915 0.230905 Ba\n0.185127 0.346404 0.926190 Br\n0.185127 0.153596 0.426190 Br\n0.814872 0.846404 0.573810 Br\n0.814872 0.653596 0.073810 Br\n0.341341 0.612496 0.567277 O\n0.658659 0.112497 0.932723 O\n0.341341 0.887503 0.067277 O\n0.658659 0.387503 0.432723 O\n",
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"density": 4.615309406742133,
"density_atomic": 0.032222959847103196,
"volume": 434.47281275306506,
"volume_molar": 18.688974534229146,
"formula_full": "Ba6 Br4 O4",
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{
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"created_at": "2022-09-04T14:38:11.881911Z",
"updated_at": "2022-09-04T14:38:11.881921Z",
"structure_string": "Ba6 Ca2\n1.0\n8.512294 0.000000 0.000000\n-4.256147 7.371863 0.000000\n-0.000000 -0.000000 6.976221\nBa Ca\n6 2\ndirect\n0.168360 0.336719 0.250000 Ba\n0.663280 0.831640 0.250000 Ba\n0.168360 0.831640 0.250000 Ba\n0.831639 0.663281 0.750000 Ba\n0.336719 0.168360 0.750000 Ba\n0.831639 0.168360 0.750000 Ba\n0.333333 0.666666 0.750000 Ca\n0.666666 0.333333 0.250000 Ca\n",
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"formula_full": "Ba6 Ca2",
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{
"id": "jvasp-22909",
"created_at": "2022-09-04T14:38:20.311624Z",
"updated_at": "2022-09-04T14:38:20.311649Z",
"structure_string": "Ba6 Ca2 Ir4 O18\n1.0\n5.940578 -0.002137 -0.038606\n-2.968083 5.145966 -0.038606\n0.049977 0.086483 14.669669\nBa Ca Ir O\n6 2 4 18\ndirect\n0.334599 0.667985 0.088251 Ba\n0.332016 0.665402 0.411748 Ba\n0.999831 0.000168 0.250000 Ba\n0.000170 0.999831 0.750000 Ba\n0.667985 0.334597 0.588251 Ba\n0.665403 0.332014 0.911748 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.336097 0.669332 0.663211 Ir\n0.663904 0.330668 0.336788 Ir\n0.669332 0.336096 0.163211 Ir\n0.330669 0.663904 0.836788 Ir\n0.981192 0.490772 0.251871 O\n0.509228 0.018809 0.248129 O\n0.018810 0.509228 0.748129 O\n0.351151 0.172985 0.410032 O\n0.490730 0.509270 0.750000 O\n0.173134 0.816560 0.911899 O\n0.183441 0.826867 0.588100 O\n0.826867 0.183439 0.088100 O\n0.816561 0.173133 0.411899 O\n0.637811 0.816348 0.913932 O\n0.183653 0.362190 0.586068 O\n0.362190 0.183652 0.086068 O\n0.816349 0.637810 0.413932 O\n0.172985 0.351151 0.910032 O\n0.648850 0.827015 0.589967 O\n0.827016 0.648849 0.089967 O\n0.509271 0.490729 0.250000 O\n0.490773 0.981191 0.751871 O\n",
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{
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"structure_string": "Ba6 Co2 Ir4 O18\n1.0\n5.776696 0.000000 0.000000\n-2.888348 5.002765 0.000000\n-0.000000 -0.000000 14.333421\nBa Co Ir O\n6 2 4 18\ndirect\n0.333334 0.666667 0.086633 Ba\n0.666667 0.333334 0.913367 Ba\n0.666667 0.333334 0.586633 Ba\n0.333334 0.666667 0.413367 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.333334 0.666667 0.845004 Ir\n0.666667 0.333334 0.154996 Ir\n0.666667 0.333334 0.345004 Ir\n0.333334 0.666667 0.654996 Ir\n0.666469 0.833235 0.919833 O\n0.833235 0.166766 0.419833 O\n0.333532 0.166766 0.080167 O\n0.166766 0.833235 0.580167 O\n0.166766 0.333532 0.919833 O\n0.333532 0.166766 0.419833 O\n0.833235 0.666469 0.080167 O\n0.666469 0.833235 0.580167 O\n0.974978 0.487488 0.250000 O\n0.166766 0.333532 0.580167 O\n0.487488 0.512513 0.750000 O\n0.512513 0.487488 0.250000 O\n0.025023 0.512513 0.750000 O\n0.833235 0.166766 0.080167 O\n0.487488 0.974978 0.750000 O\n0.512512 0.025023 0.250000 O\n0.833235 0.666469 0.419833 O\n0.166766 0.833235 0.919833 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Co-Ir-O",
"density": 8.012242874919254,
"density_atomic": 0.07242387895448621,
"volume": 414.22802027564813,
"volume_molar": 8.315131482786958,
"formula_full": "Ba6 Co2 Ir4 O18",
"formula_reduced": "Ba3CoIr2O9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 2.649472167333333,
"spacegroup": 194
},
{
"id": "jvasp-23216",
"created_at": "2022-09-04T14:37:39.876328Z",
"updated_at": "2022-09-04T14:37:39.876348Z",
"structure_string": "Ba6 Co2 Sb4 O18\n1.0\n2.930853 -5.076386 -0.000000\n2.930853 5.076386 -0.000000\n-0.000000 0.000000 14.468340\nBa Co Sb O\n6 2 4 18\ndirect\n0.333332 0.666667 0.411914 Ba\n0.666667 0.333332 0.911914 Ba\n0.666667 0.333332 0.588086 Ba\n0.333332 0.666667 0.088086 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.333332 0.666667 0.649687 Sb\n0.666667 0.333332 0.149687 Sb\n0.666667 0.333332 0.350313 Sb\n0.333332 0.666667 0.850313 Sb\n0.516110 0.483889 0.250000 O\n0.967778 0.483888 0.250000 O\n0.516111 0.032221 0.250000 O\n0.483889 0.516110 0.750000 O\n0.164306 0.835693 0.580953 O\n0.835693 0.671387 0.080953 O\n0.328612 0.164306 0.080953 O\n0.671387 0.835693 0.580953 O\n0.671387 0.835693 0.919047 O\n0.835693 0.164306 0.419047 O\n0.835693 0.671387 0.419047 O\n0.835693 0.164306 0.080953 O\n0.328612 0.164306 0.419047 O\n0.483888 0.967778 0.750000 O\n0.164306 0.835693 0.919047 O\n0.164306 0.328612 0.919047 O\n0.164306 0.328612 0.580953 O\n0.032221 0.516111 0.750000 O\n",
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"elements": [
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],
"chemical_system": "Ba-Co-O-Sb",
"density": 6.621951481989617,
"density_atomic": 0.06968252493943865,
"volume": 430.5240090836708,
"volume_molar": 8.642253944204615,
"formula_full": "Ba6 Co2 Sb4 O18",
"formula_reduced": "Ba3CoSb2O9",
"formula_anonymous": "AB2C3D9",
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"spacegroup": 194
}
]
}