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{
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{
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"structure_string": "Sr2 Ta1 Mn1 O6\n1.0\n0.000000 4.017503 4.017503\n4.017503 0.000000 4.017503\n4.017503 4.017503 0.000000\nSr Ta Mn O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Mn\n0.752630 0.752630 0.247370 O\n0.247370 0.752630 0.247370 O\n0.752630 0.247370 0.247370 O\n0.247370 0.247370 0.752630 O\n0.752630 0.247370 0.752630 O\n0.247370 0.752630 0.752630 O\n",
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{
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"structure_string": "Sr4 Ta2 Mn2 O12\n1.0\n-3.998327 -0.000619 -4.007619\n0.016472 -4.054606 -4.024756\n-3.998687 -8.073799 4.006660\nSr Ta Mn O\n4 2 2 12\ndirect\n0.377276 0.245356 0.124339 Sr\n0.873108 0.253899 0.624836 Sr\n0.122680 0.754586 0.375845 Sr\n0.626833 0.746188 0.875066 Sr\n0.008818 0.982205 0.999899 Ta\n0.491135 0.017887 0.500111 Ta\n0.250058 0.499917 0.750009 Mn\n0.749922 0.500126 0.249771 Mn\n0.615751 0.277256 0.379267 O\n0.134427 0.218035 0.873316 O\n0.600196 0.799650 0.370786 O\n0.145982 0.707487 0.882453 O\n0.106904 0.277550 0.379320 O\n0.645915 0.219439 0.872859 O\n0.884089 0.722864 0.120664 O\n0.365706 0.781915 0.626760 O\n0.899866 0.200285 0.129258 O\n0.354104 0.292311 0.617637 O\n0.393071 0.722419 0.120660 O\n0.854161 0.780626 0.627142 O\n",
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{
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"structure_string": "Sr8 Ta4 Mn4 O24\n1.0\n7.874183 0.000142 0.000048\n0.000048 0.000136 7.874114\n3.936990 -8.383177 3.936963\nSr Ta Mn O\n8 4 4 24\ndirect\n0.125027 0.124959 0.249992 Sr\n0.874905 0.374983 0.750008 Sr\n0.375083 0.875021 0.750008 Sr\n0.624957 0.625106 0.249985 Sr\n0.375073 0.375019 0.749996 Sr\n0.125049 0.625087 0.249997 Sr\n0.624965 0.124946 0.249979 Sr\n0.874890 0.875027 0.750020 Sr\n0.499915 0.499862 0.000252 Ta\n0.249714 0.749552 0.500675 Ta\n0.750416 0.250299 0.499285 Ta\n0.000059 0.000052 0.999791 Ta\n0.249958 0.249792 0.500209 Mn\n0.000084 0.500016 0.999892 Mn\n0.499968 0.000042 0.999944 Mn\n0.750024 0.749977 0.499989 Mn\n0.249550 0.496323 0.500919 O\n0.000162 0.747065 0.999677 O\n0.499870 0.246680 0.000238 O\n0.750395 0.997193 0.499185 O\n0.118436 0.118448 0.763102 O\n0.868622 0.368677 0.262657 O\n0.367947 0.868009 0.264023 O\n0.618172 0.618221 0.763576 O\n0.003621 0.250412 0.499111 O\n0.752944 0.499876 0.000323 O\n0.253327 0.000188 0.999733 O\n0.502817 0.749604 0.500826 O\n0.249550 0.002608 0.500902 O\n0.000161 0.253258 0.999665 O\n0.499875 0.753165 0.000221 O\n0.750387 0.503561 0.499179 O\n0.381544 0.381591 0.236897 O\n0.131325 0.631384 0.737337 O\n0.632003 0.132064 0.735978 O\n0.881813 0.881833 0.236416 O\n0.497312 0.250414 0.499125 O\n0.246742 0.499876 0.000332 O\n0.746887 0.000187 0.999737 O\n0.996450 0.749621 0.500817 O\n",
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{
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{
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{
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{
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"energy_uncorrected": -79.31545872,
"band_gap": 3.5421,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.861000Z",
"spacegroup": 8
},
{
"id": "mp-12427",
"created_at": "2022-09-04T14:46:24.328908Z",
"structure_string": "Sr2 Ta1 Ga1 O6\n1.0\n-2.809899 2.809899 4.010871\n2.809899 -2.809899 4.010871\n2.809899 2.809899 -4.010871\nSr Ta Ga O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Ga\n0.781374 0.717401 0.498774 O\n0.717401 0.218626 0.936027 O\n0.282599 0.781374 0.063973 O\n0.218626 0.282599 0.501226 O\n0.250861 0.250861 0.000000 O\n0.749139 0.749139 0.000000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Ta",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sr-Ta",
"density": 6.841673538225677,
"density_atomic": 0.07894413945595974,
"volume": 126.67184757367151,
"volume_molar": 7.628356964179143,
"formula_full": "Sr2 Ta1 Ga1 O6",
"formula_reduced": "Sr2TaGaO6",
"formula_anonymous": "ABC2D6",
"energy": -79.73073159,
"energy_per_atom": -7.973073159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.60873159,
"band_gap": 4.0418,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.532000Z",
"spacegroup": 87
}
]
}