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{
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{
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{
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"formula_full": "Ba2 Ca2 Tb2 Sn2 O12",
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{
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"created_at": "2022-09-04T14:41:03.161717Z",
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"formula_full": "Ba1 Nd1 Ni1 Bi1 O6",
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{
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"created_at": "2022-09-04T14:39:42.333348Z",
"structure_string": "Ba2 Sr2 Pr2 Hf2 O12\n1.0\n6.103668 -0.003891 0.019917\n-0.002373 6.193118 -0.019934\n0.029536 -0.026976 8.658426\nBa Sr Pr Hf O\n2 2 2 2 12\ndirect\n0.992126 0.034477 0.250464 Ba\n0.007874 0.965523 0.749536 Ba\n0.511809 0.540969 0.252144 Sr\n0.488191 0.459031 0.747856 Sr\n0.500000 0.000000 -0.000000 Pr\n-0.000000 0.500000 0.500000 Pr\n-0.000000 0.500000 -0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.194452 0.229116 0.954312 O\n0.312713 0.723364 0.552392 O\n0.805548 0.770884 0.045688 O\n0.687287 0.276636 0.447608 O\n0.274302 0.692956 0.948320 O\n0.227669 0.197393 0.538986 O\n0.725698 0.307044 0.051680 O\n0.772331 0.802607 0.461014 O\n0.422036 0.954412 0.267299 O\n0.098402 0.482331 0.232237 O\n0.577964 0.045588 0.732701 O\n0.901598 0.517669 0.767763 O\n",
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"formula_full": "Ba2 Sr2 Pr2 Hf2 O12",
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{
"id": "mp-1522145",
"created_at": "2022-09-04T14:43:15.732774Z",
"structure_string": "Ca1 La1 Pr1 Mn1 O6\n1.0\n0.000000 -4.030363 -4.030363\n4.030363 0.000000 -4.030363\n4.030363 -4.030363 0.000000\nCa La Pr Mn O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Mn\n0.733237 0.266763 0.266763 O\n0.266763 0.733237 0.733237 O\n0.733237 0.266763 0.733237 O\n0.266763 0.733237 0.266763 O\n0.733237 0.733237 0.266763 O\n0.266763 0.266763 0.733237 O\n",
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{
"id": "mp-1218509",
"created_at": "2022-09-04T14:42:01.042904Z",
"structure_string": "Sr2 Ca2 La2 Sb2 O12\n1.0\n5.826653 0.000000 -0.012380\n0.000000 5.971656 0.000000\n-0.038148 0.000000 8.338045\nSr Ca La Sb O\n2 2 2 2 12\ndirect\n0.488380 0.542123 0.251877 Sr\n0.988380 0.957877 0.751877 Sr\n0.000986 0.505228 0.500209 Ca\n0.500986 0.994772 0.000209 Ca\n0.516506 0.447939 0.750606 La\n0.016506 0.052061 0.250606 La\n0.500211 0.999780 0.500089 Sb\n0.000211 0.500220 0.000089 Sb\n0.614158 0.969047 0.271127 O\n0.114158 0.530953 0.771127 O\n0.408418 0.042222 0.731267 O\n0.908418 0.457778 0.231267 O\n0.173621 0.783255 0.058922 O\n0.673621 0.716745 0.558922 O\n0.806647 0.229156 0.942645 O\n0.306647 0.270844 0.442645 O\n0.220249 0.817191 0.443759 O\n0.720249 0.682809 0.943759 O\n0.770823 0.198610 0.549499 O\n0.270823 0.301390 0.049499 O\n",
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{
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"structure_string": "Sr4 La4 Ti4 Mn4 O24\n1.0\n11.179625 0.000000 0.000000\n0.000000 5.593581 0.000000\n0.000000 0.069936 7.890903\nSr La Ti Mn O\n4 4 4 4 24\ndirect\n0.374602 0.750000 0.500000 Sr\n0.626941 0.250000 0.000000 Sr\n0.373059 0.750000 0.000000 Sr\n0.625398 0.250000 0.500000 Sr\n0.874446 0.750000 0.500000 La\n0.122755 0.250000 0.000000 La\n0.877245 0.750000 0.000000 La\n0.125554 0.250000 0.500000 La\n0.375228 0.245675 0.748682 Ti\n0.624772 0.754325 0.251318 Ti\n0.375228 0.254325 0.251318 Ti\n0.624772 0.745675 0.748682 Ti\n0.874145 0.252099 0.750705 Mn\n0.125855 0.747901 0.249295 Mn\n0.874145 0.247901 0.249295 Mn\n0.125855 0.752099 0.750705 Mn\n0.489925 0.983128 0.228852 O\n0.394648 0.250000 0.500000 O\n0.738004 0.486775 0.725175 O\n0.510075 0.483128 0.228852 O\n0.489925 0.516872 0.771148 O\n0.605352 0.750000 0.500000 O\n0.651722 0.750000 0.000000 O\n0.986468 0.969380 0.223679 O\n0.763569 0.961167 0.725662 O\n0.738004 0.013225 0.274825 O\n0.510075 0.016872 0.771148 O\n0.856811 0.250000 0.000000 O\n0.905250 0.250000 0.500000 O\n0.236431 0.461167 0.725662 O\n0.013532 0.469380 0.223679 O\n0.986468 0.530620 0.776321 O\n0.763569 0.538833 0.274338 O\n0.094750 0.750000 0.500000 O\n0.143189 0.750000 0.000000 O\n0.261996 0.986775 0.725175 O\n0.236431 0.038833 0.274338 O\n0.013532 0.030620 0.776321 O\n0.348278 0.250000 0.000000 O\n0.261996 0.513225 0.274825 O\n",
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"formula_full": "Sr4 La4 Ti4 Mn4 O24",
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{
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{
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"structure_string": "K1 Sr1 Eu1 W1 O6\n1.0\n0.000000 -4.240792 -4.240792\n4.240792 -0.000000 -4.240792\n4.240792 -4.240792 0.000000\nK Sr Eu W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.000000 -0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 W\n0.730244 0.269756 0.269756 O\n0.269756 0.730244 0.730244 O\n0.730244 0.269756 0.730244 O\n0.269756 0.730244 0.269756 O\n0.730244 0.730244 0.269756 O\n0.269756 0.269756 0.730244 O\n",
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"id": "mp-1218491",
"created_at": "2022-09-04T14:39:36.024936Z",
"structure_string": "Sr2 Ca2 Ni2 W2 O12\n1.0\n-5.569253 -0.000004 0.002563\n-0.012779 0.000003 -7.896755\n-0.000004 -5.652672 -0.000001\nSr Ca Ni W O\n2 2 2 2 12\ndirect\n0.994682 0.249525 0.531085 Sr\n0.494677 0.749525 0.968913 Sr\n0.010170 0.753123 0.451269 Ca\n0.510170 0.253122 0.048731 Ca\n0.500088 0.500219 0.502446 Ni\n0.000078 0.000213 0.997559 Ni\n0.499861 0.999272 0.500652 W\n0.999864 0.499278 0.999350 W\n0.791008 0.462201 0.272451 O\n0.291007 0.962208 0.227546 O\n0.191881 0.544766 0.716198 O\n0.691881 0.044760 0.783801 O\n0.715498 0.458030 0.803824 O\n0.215499 0.958025 0.696177 O\n0.273896 0.532493 0.209646 O\n0.773893 0.032498 0.290352 O\n0.936509 0.741145 0.024866 O\n0.436508 0.241146 0.475146 O\n0.086414 0.259225 0.983723 O\n0.586414 0.759225 0.516265 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ni",
"W",
"O"
],
"chemical_system": "Ca-Ni-O-Sr-W",
"density": 6.228414944097863,
"density_atomic": 0.08045078289627293,
"volume": 248.59919667638866,
"volume_molar": 7.485496776040684,
"formula_full": "Sr2 Ca2 Ni2 W2 O12",
"formula_reduced": "SrCaNiWO6",
"formula_anonymous": "ABCDE6",
"energy": -156.09869678,
"energy_per_atom": -7.804934839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.89669678,
"band_gap": 2.9899,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.365000Z",
"spacegroup": 7
},
{
"id": "mp-1522863",
"created_at": "2022-09-04T14:43:36.261784Z",
"structure_string": "Ba1 Sr1 Nd1 Mn1 O6\n1.0\n0.000000 -4.225041 -4.225041\n4.225041 0.000000 -4.225041\n4.225041 -4.225041 0.000000\nBa Sr Nd Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Mn\n0.772311 0.227689 0.227689 O\n0.227689 0.772311 0.772311 O\n0.772311 0.227689 0.772311 O\n0.227689 0.772311 0.227689 O\n0.772311 0.772311 0.227689 O\n0.227689 0.227689 0.772311 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-Nd-O-Sr",
"density": 5.725754842278012,
"density_atomic": 0.06629445751934099,
"volume": 150.8421725463635,
"volume_molar": 9.083927956184088,
"formula_full": "Ba1 Sr1 Nd1 Mn1 O6",
"formula_reduced": "BaSrNdMnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.51673115000001,
"energy_per_atom": -7.451673115000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.72673115,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.415000Z",
"spacegroup": 216
}
]
}