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{
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{
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{
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"created_at": "2022-09-04T14:48:22.903241Z",
"structure_string": "Sr2 Sn4 Br12 O10\n1.0\n7.330093 5.859972 0.000000\n-7.330093 5.859972 0.000000\n0.000000 5.405369 9.632338\nSr Sn Br O\n2 4 12 10\ndirect\n0.879181 0.120819 0.750000 Sr\n0.120819 0.879181 0.250000 Sr\n0.629797 0.787120 0.410886 Sn\n0.370203 0.212880 0.589114 Sn\n0.212880 0.370203 0.089114 Sn\n0.787120 0.629797 0.910886 Sn\n0.367121 0.581667 0.590241 Br\n0.632879 0.418333 0.409759 Br\n0.418333 0.632879 0.909759 Br\n0.581667 0.367121 0.090241 Br\n0.343485 0.028742 0.463920 Br\n0.656515 0.971258 0.536080 Br\n0.971258 0.656515 0.036080 Br\n0.028742 0.343485 0.963920 Br\n0.477043 0.127845 0.791208 Br\n0.522957 0.872155 0.208792 Br\n0.872155 0.522957 0.708792 Br\n0.127845 0.477043 0.291208 Br\n0.934201 0.006068 0.006278 O\n0.065799 0.993932 0.993722 O\n0.993932 0.065799 0.493722 O\n0.006068 0.934201 0.506278 O\n0.789083 0.841038 0.830198 O\n0.210917 0.158962 0.169802 O\n0.158962 0.210917 0.669802 O\n0.841038 0.789083 0.330198 O\n0.698603 0.301397 0.750000 O\n0.301397 0.698603 0.250000 O\n",
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{
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{
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"structure_string": "Sr8 Sm4 W4 O24\n1.0\n8.456251 -0.000000 0.000000\n-0.000000 8.456251 0.000000\n0.000000 0.000000 8.456251\nSr Sm W O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 -0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Sm\n0.750000 0.250000 0.250000 Sm\n0.250000 0.750000 0.250000 Sm\n0.250000 0.250000 0.750000 Sm\n0.250000 0.250000 0.250000 W\n0.250000 0.750000 0.750000 W\n0.750000 0.250000 0.750000 W\n0.750000 0.750000 0.250000 W\n0.213904 0.289493 0.482701 O\n0.213904 0.710507 0.517299 O\n0.786096 0.289493 0.517299 O\n0.786096 0.710507 0.482701 O\n0.289493 0.482701 0.213904 O\n0.710507 0.517299 0.213904 O\n0.289493 0.517299 0.786096 O\n0.710507 0.482701 0.786096 O\n0.482701 0.213904 0.289493 O\n0.517299 0.213904 0.710507 O\n0.517299 0.786096 0.289493 O\n0.482701 0.786096 0.710507 O\n0.286096 0.210507 0.017299 O\n0.286096 0.789493 0.982701 O\n0.713904 0.210507 0.982701 O\n0.713904 0.789493 0.017299 O\n0.210507 0.017299 0.286096 O\n0.789493 0.982701 0.286096 O\n0.210507 0.982701 0.713904 O\n0.789493 0.017299 0.713904 O\n0.017299 0.286096 0.210507 O\n0.982701 0.286096 0.789493 O\n0.982701 0.713904 0.210507 O\n0.017299 0.713904 0.789493 O\n",
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{
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{
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{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.938000Z",
"spacegroup": 123
},
{
"id": "mp-1208761",
"created_at": "2022-09-04T14:40:27.484522Z",
"structure_string": "Sr4 Sm2 Ta2 O12\n1.0\n6.024444 0.000000 0.000000\n0.000000 5.884196 0.000000\n0.000000 5.850714 8.404742\nSr Sm Ta O\n4 2 2 12\ndirect\n0.457392 0.242008 0.747376 Sr\n0.542608 0.757992 0.252624 Sr\n0.957392 0.757992 0.752624 Sr\n0.042608 0.242008 0.247376 Sr\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.032477 0.319486 0.769281 O\n0.967523 0.680514 0.230719 O\n0.532477 0.680514 0.730719 O\n0.467523 0.319486 0.269281 O\n0.726693 0.864819 0.947615 O\n0.273307 0.135181 0.052385 O\n0.226693 0.135181 0.552385 O\n0.773307 0.864819 0.447615 O\n0.189627 0.767857 0.956911 O\n0.810373 0.232143 0.043089 O\n0.689627 0.232143 0.543089 O\n0.310373 0.767857 0.456911 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Sm",
"Ta",
"O"
],
"chemical_system": "O-Sm-Sr-Ta",
"density": 6.716446697084901,
"density_atomic": 0.06712765978105394,
"volume": 297.93977721304066,
"volume_molar": 8.971176381899856,
"formula_full": "Sr4 Sm2 Ta2 O12",
"formula_reduced": "Sr2SmTaO6",
"formula_anonymous": "ABC2D6",
"energy": -170.22400404,
"energy_per_atom": -8.511200202000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.98000404,
"band_gap": 3.7716,
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"is_magnetic": false,
"total_magnetization": 0.0013362,
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"updated_at": "2021-11-28T01:34:58.224000Z",
"spacegroup": 14
},
{
"id": "mp-1217782",
"created_at": "2022-09-04T14:48:19.474300Z",
"structure_string": "Sr2 Sm2 Sc2 O8\n1.0\n2.850499 -6.145883 0.000000\n2.850499 6.145883 0.000000\n0.000000 0.000000 5.881809\nSr Sm Sc O\n2 2 2 8\ndirect\n0.604365 0.395635 0.511525 Sr\n0.395635 0.604365 0.011525 Sr\n0.894002 0.105998 0.490535 Sm\n0.105998 0.894002 0.990535 Sm\n0.253986 0.746014 0.494491 Sc\n0.746014 0.253986 0.994491 Sc\n0.583684 0.416316 0.928311 O\n0.932569 0.067431 0.105107 O\n0.416316 0.583684 0.428311 O\n0.067431 0.932569 0.605107 O\n0.018717 0.462162 0.735015 O\n0.981283 0.537838 0.235015 O\n0.462162 0.018717 0.235015 O\n0.537838 0.981283 0.735015 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Sc",
"O"
],
"chemical_system": "O-Sc-Sm-Sr",
"density": 5.590868159940823,
"density_atomic": 0.06793317945307278,
"volume": 206.08486328350037,
"volume_molar": 8.86480039427568,
"formula_full": "Sr2 Sm2 Sc2 O8",
"formula_reduced": "SrSmScO4",
"formula_anonymous": "ABCD4",
"energy": -115.85264894999996,
"energy_per_atom": -8.275189210714283,
"energy_above_hull": null,
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"band_gap": 3.7388,
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"is_magnetic": false,
"total_magnetization": 7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.221000Z",
"spacegroup": 36
}
]
}