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{
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"structure_string": "Ba3 Co10 O17\n1.0\n12.246096 -2.861439 0.000000\n12.246096 2.861439 0.000000\n11.577489 0.000000 4.910852\nBa Co O\n3 10 17\ndirect\n0.601532 0.601532 0.601532 Ba\n0.398468 0.398468 0.398468 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.000000 Co\n0.768155 0.768155 0.768155 Co\n0.304630 0.304630 0.304630 Co\n0.695370 0.695370 0.695370 Co\n0.231845 0.231845 0.231845 Co\n0.000000 0.000000 0.500000 Co\n0.088108 0.088108 0.088108 Co\n0.911892 0.911892 0.911892 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.352570 0.352570 0.883275 O\n0.140544 0.140544 0.140544 O\n0.647430 0.647430 0.116725 O\n0.116725 0.647430 0.647430 O\n0.352570 0.883275 0.352570 O\n0.887669 0.432124 0.887669 O\n0.887669 0.887669 0.432124 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.112331 0.112331 0.567876 O\n0.112331 0.567876 0.112331 O\n0.883275 0.352570 0.352570 O\n0.647430 0.116725 0.647430 O\n0.432124 0.887669 0.887669 O\n0.000000 0.500000 0.500000 O\n0.859456 0.859456 0.859456 O\n0.567876 0.112331 0.112331 O\n",
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{
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{
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"structure_string": "Pb4 Se1 Br6\n1.0\n-2.187231 5.086116 8.023080\n2.187231 -5.086116 8.023080\n2.187231 5.086116 -8.023080\nPb Se Br\n4 1 6\ndirect\n0.492236 0.500000 0.992236 Pb\n0.514986 0.740588 0.774397 Pb\n0.035638 0.000000 0.035638 Pb\n0.033809 0.259412 0.774397 Pb\n0.213295 0.500000 0.713295 Se\n0.327969 0.863947 0.464022 Br\n0.600075 0.136053 0.464022 Br\n0.912262 0.622406 0.289856 Br\n0.667449 0.377594 0.289856 Br\n0.882972 0.808487 0.074485 Br\n0.265998 0.191513 0.074485 Br\n",
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"volume_molar": 7.383414402154735,
"formula_full": "La7 Sm1 Mn6 Fe2 O24",
"formula_reduced": "La7SmMn6(FeO12)2",
"formula_anonymous": "AB2C6D7E24",
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"updated_at": "2021-11-28T01:39:18.907000Z",
"spacegroup": 38
},
{
"id": "mp-770891",
"created_at": "2022-09-04T14:48:28.497046Z",
"structure_string": "Ti3 Cr3 Sb2 O16\n1.0\n-5.959030 0.000000 0.000000\n2.976927 5.195730 0.000000\n-0.010876 -0.037107 -9.334162\nTi Cr Sb O\n3 3 2 16\ndirect\n0.334867 0.168078 0.788385 Ti\n0.830091 0.665020 0.787563 Ti\n0.158753 0.824817 0.299956 Ti\n0.827871 0.171176 0.790501 Cr\n0.170686 0.340646 0.289642 Cr\n0.660693 0.839303 0.279316 Cr\n0.667484 0.325902 0.509772 Sb\n0.334008 0.662670 0.010963 Sb\n0.339625 0.162565 0.396833 O\n0.520807 0.475501 0.658583 O\n0.659010 0.342150 0.896206 O\n0.001439 0.996419 0.695325 O\n0.991916 0.994302 0.198267 O\n0.829787 0.655911 0.396985 O\n0.516843 0.043798 0.660724 O\n0.954496 0.480522 0.659720 O\n0.174247 0.826434 0.893762 O\n0.832299 0.164421 0.398998 O\n0.048048 0.532775 0.161184 O\n0.482818 0.957128 0.160812 O\n0.345379 0.680688 0.393572 O\n0.173621 0.337089 0.898556 O\n0.484317 0.527605 0.161344 O\n0.660695 0.824880 0.897309 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-O-Sb-Ti",
"density": 4.591478813079939,
"density_atomic": 0.08304505198081458,
"volume": 288.9997588964672,
"volume_molar": 7.251655115335782,
"formula_full": "Ti3 Cr3 Sb2 O16",
"formula_reduced": "Ti3Cr3(SbO8)2",
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"updated_at": "2021-11-28T01:39:49.432000Z",
"spacegroup": 1
},
{
"id": "mp-555812",
"created_at": "2022-09-04T14:48:28.494718Z",
"structure_string": "Na2 Sr6 Bi2 O12\n1.0\n4.921328 -5.046175 0.000000\n4.921328 5.046175 0.000000\n-0.252860 0.000000 7.044105\nNa Sr Bi O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.402548 0.750000 0.097452 Sr\n0.250000 0.902548 0.597452 Sr\n0.750000 0.097452 0.402548 Sr\n0.597452 0.250000 0.902548 Sr\n0.097452 0.402548 0.750000 Sr\n0.902548 0.597452 0.250000 Sr\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.446261 0.570998 0.791856 O\n0.570998 0.791856 0.446261 O\n0.429002 0.208144 0.553739 O\n0.291856 0.070998 0.946261 O\n0.208144 0.553739 0.429002 O\n0.553739 0.429002 0.208144 O\n0.070998 0.946261 0.291856 O\n0.946261 0.291856 0.070998 O\n0.708144 0.929002 0.053739 O\n0.791856 0.446261 0.570998 O\n0.929002 0.053739 0.708144 O\n0.053739 0.708144 0.929002 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Sr",
"Bi",
"O"
],
"chemical_system": "Bi-Na-O-Sr",
"density": 5.608396051057013,
"density_atomic": 0.06288140623251993,
"volume": 349.86494924508247,
"volume_molar": 9.576981687927919,
"formula_full": "Na2 Sr6 Bi2 O12",
"formula_reduced": "NaSr3BiO6",
"formula_anonymous": "ABC3D6",
"energy": -134.98404778,
"energy_per_atom": -6.135638535454546,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -126.74004778,
"band_gap": 1.7088,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:39:24.090000Z",
"spacegroup": 167
}
]
}