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{
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{
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"structure_string": "Sr3 Ta1 H1 O6\n1.0\n-4.237091 0.006419 -4.324104\n-4.237091 0.006419 4.324104\n4.079047 4.748176 0.000000\nSr Ta H O\n3 1 1 6\ndirect\n0.340679 0.783034 0.625103 Sr\n0.783034 0.340679 0.625103 Sr\n0.006209 0.006209 0.986398 Sr\n0.497835 0.497835 0.017242 Ta\n0.212302 0.212302 0.533569 H\n0.185758 0.185758 0.799967 O\n0.630017 0.630017 0.405102 O\n0.719151 0.719151 0.996827 O\n0.298242 0.298242 0.477252 O\n0.676564 0.230260 0.916743 O\n0.230260 0.676564 0.916743 O\n",
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{
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"structure_string": "Sr3 Ta2 Zn1 O9\n1.0\n2.862656 -4.958265 0.000000\n2.862656 4.958265 0.000000\n0.000000 0.000000 7.074139\nSr Ta Zn O\n3 2 1 9\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.337805 Sr\n0.333333 0.666667 0.662195 Sr\n0.666667 0.333333 0.823499 Ta\n0.333333 0.666667 0.176501 Ta\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.830356 0.660712 0.676779 O\n0.830356 0.169644 0.676779 O\n0.339288 0.169644 0.676779 O\n0.169644 0.339288 0.323221 O\n0.169644 0.830356 0.323221 O\n0.660712 0.830356 0.323221 O\n",
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{
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"structure_string": "Sr3 Ta3 N3 O6\n1.0\n4.021801 0.000000 0.000000\n0.000000 5.798346 0.000000\n0.000000 2.842330 8.717243\nSr Ta N O\n3 3 3 6\ndirect\n0.500000 0.833975 0.328220 Sr\n0.500000 0.509669 0.000252 Sr\n0.500000 0.161437 0.667407 Sr\n0.000000 0.326589 0.343095 Ta\n0.000000 0.016470 0.992083 Ta\n0.000000 0.662853 0.657620 Ta\n0.000000 0.006420 0.501630 N\n0.000000 0.505955 0.497744 N\n0.000000 0.330980 0.837059 N\n0.500000 0.338437 0.318093 O\n0.500000 0.985050 0.008357 O\n0.500000 0.674259 0.675900 O\n0.000000 0.661027 0.164456 O\n0.000000 0.157376 0.167483 O\n0.000000 0.829502 0.840599 O\n",
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{
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{
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{
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"structure_string": "Sr3 Ta7 Si1 Bi9 O36\n1.0\n5.558104 0.011327 0.057601\n0.011652 5.532474 -0.023881\n0.272837 -0.111934 25.313422\nSr Ta Si Bi O\n3 7 1 9 36\ndirect\n0.006917 0.248722 0.000521 Sr\n0.011820 0.743691 0.496267 Sr\n0.505860 0.752046 0.000491 Sr\n0.523941 0.249714 0.917117 Ta\n0.016677 0.250737 0.584367 Ta\n0.013661 0.755329 0.085957 Ta\n0.012434 0.242183 0.415000 Ta\n0.024821 0.749424 0.916254 Ta\n0.518812 0.741091 0.584152 Ta\n0.514254 0.247256 0.086658 Ta\n0.522644 0.734471 0.419958 Si\n0.474057 0.218550 0.488641 Bi\n0.476212 0.773054 0.205897 Bi\n0.474775 0.279774 0.701808 Bi\n0.946668 0.222042 0.802460 Bi\n0.928588 0.730343 0.309504 Bi\n0.980347 0.220379 0.205956 Bi\n0.979123 0.725162 0.702113 Bi\n0.451212 0.786373 0.801873 Bi\n0.449269 0.288329 0.305251 Bi\n0.529529 0.300043 0.997726 O\n0.535044 0.798228 0.491093 O\n0.037936 0.703274 0.997949 O\n0.063026 0.206605 0.497897 O\n0.555814 0.691404 0.352788 O\n0.553947 0.175469 0.842017 O\n0.024310 0.316624 0.656492 O\n0.006139 0.825307 0.158247 O\n0.041637 0.309370 0.342261 O\n0.046028 0.827309 0.841932 O\n0.514001 0.687884 0.655984 O\n0.519074 0.187230 0.158575 O\n0.732691 0.997678 0.256224 O\n0.733260 0.496791 0.751240 O\n0.236160 0.010785 0.747957 O\n0.235383 0.511407 0.251684 O\n0.237885 0.012340 0.254409 O\n0.233881 0.511915 0.751526 O\n0.735401 0.996478 0.747917 O\n0.730002 0.502856 0.253767 O\n0.754480 0.984557 0.066586 O\n0.758204 0.478647 0.565260 O\n0.264077 0.022815 0.930570 O\n0.295478 0.509562 0.430951 O\n0.254451 0.020204 0.068264 O\n0.255062 0.525091 0.566488 O\n0.764011 0.977461 0.931957 O\n0.769776 0.488509 0.431462 O\n0.805207 0.970613 0.582312 O\n0.792579 0.479219 0.083630 O\n0.317770 0.002386 0.417423 O\n0.319010 0.533753 0.911163 O\n0.309741 0.030818 0.580351 O\n0.292478 0.525957 0.085540 O\n0.796564 0.975795 0.415858 O\n0.818972 0.466444 0.912282 O\n",
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{
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"structure_string": "Sr3 Ta7 Si1 Bi9 O36\n1.0\n5.427761 0.410312 -1.207278\n1.233468 7.917700 8.018649\n0.209240 -5.178883 13.169034\nSr Ta Si Bi O\n3 7 1 9 36\ndirect\n0.241672 0.246500 0.996892 Sr\n0.768445 0.497705 0.011689 Sr\n0.743015 0.001570 0.996928 Sr\n0.157505 0.073610 0.834482 Ta\n0.168869 0.572109 0.839068 Ta\n0.354170 0.399430 0.170435 Ta\n0.337683 0.910269 0.169655 Ta\n0.658130 0.330632 0.828060 Ta\n0.664832 0.822802 0.831780 Ta\n0.831766 0.157225 0.165062 Ta\n0.821303 0.693516 0.161748 Si\n0.034108 0.472565 0.586244 Bi\n0.033210 0.985705 0.592988 Bi\n0.250857 0.746331 0.015547 Bi\n0.418818 0.071043 0.400276 Bi\n0.425776 0.584899 0.394442 Bi\n0.573903 0.232244 0.578898 Bi\n0.597463 0.720372 0.598407 Bi\n0.962165 0.366014 0.360983 Bi\n0.982899 0.834313 0.397916 Bi\n0.012378 0.127046 0.688768 O\n0.016321 0.651129 0.693568 O\n0.037362 0.296544 0.142322 O\n0.032679 0.802017 0.132632 O\n0.094623 0.052108 0.132952 O\n0.153007 0.559006 0.127239 O\n0.255680 0.132105 0.503625 O\n0.245110 0.634923 0.501047 O\n0.248317 0.402348 0.487198 O\n0.266977 0.884564 0.504582 O\n0.376741 0.437456 0.824388 O\n0.397045 0.928176 0.840335 O\n0.416760 0.185614 0.832117 O\n0.447811 0.677661 0.843892 O\n0.338882 0.829687 0.315424 O\n0.323307 0.329669 0.315213 O\n0.308840 0.463649 0.003535 O\n0.290631 0.975702 0.002567 O\n0.644756 0.394511 0.684247 O\n0.648803 0.889001 0.690367 O\n0.539693 0.234330 0.177839 O\n0.558038 0.756760 0.173944 O\n0.623861 0.000250 0.170437 O\n0.665223 0.458452 0.190063 O\n0.738579 0.141467 0.489360 O\n0.743385 0.639026 0.495859 O\n0.749877 0.402609 0.482764 O\n0.759128 0.888869 0.497230 O\n0.697349 0.227237 0.002003 O\n0.698680 0.704268 0.037421 O\n0.905355 0.436378 0.865810 O\n0.915738 0.922602 0.878114 O\n0.930962 0.182292 0.862633 O\n0.958788 0.682080 0.880663 O\n0.981214 0.060893 0.313892 O\n0.951513 0.586915 0.284445 O\n",
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"elements": [
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],
"chemical_system": "Bi-O-Si-Sr-Ta",
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"density_atomic": 0.07043297955026459,
"volume": 795.0820816835603,
"volume_molar": 8.550171806521817,
"formula_full": "Sr3 Ta7 Si1 Bi9 O36",
"formula_reduced": "Sr3Ta7Si(BiO4)9",
"formula_anonymous": "AB3C7D9E36",
"energy": -458.43486225,
"energy_per_atom": -8.186336825892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.70286225,
"band_gap": 2.4402000000000004,
"is_gap_direct": false,
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"total_magnetization": 0.0043572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.046000Z",
"spacegroup": 1
},
{
"id": "mp-768907",
"created_at": "2022-09-04T14:43:11.438847Z",
"structure_string": "Sr3 Te1 O6\n1.0\n5.259118 -3.011627 0.000000\n5.259118 3.011627 0.000000\n3.534513 0.000000 4.922950\nSr Te O\n3 1 6\ndirect\n0.353398 0.353398 0.353398 Sr\n0.618555 0.618555 0.618555 Sr\n0.118308 0.118308 0.118308 Sr\n0.847485 0.847485 0.847485 Te\n0.152637 0.619426 0.984997 O\n0.051382 0.715604 0.538207 O\n0.538207 0.051382 0.715604 O\n0.619426 0.984997 0.152637 O\n0.984997 0.152637 0.619426 O\n0.715604 0.538207 0.051382 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Te",
"O"
],
"chemical_system": "O-Sr-Te",
"density": 5.179925351189741,
"density_atomic": 0.06412545831843741,
"volume": 155.94430452787566,
"volume_molar": 9.391185525871727,
"formula_full": "Sr3 Te1 O6",
"formula_reduced": "Sr3TeO6",
"formula_anonymous": "AB3C6",
"energy": -65.17277444999999,
"energy_per_atom": -6.5172774449999995,
"energy_above_hull": null,
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"energy_uncorrected": -61.05077445,
"band_gap": 3.0594,
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"is_magnetic": false,
"total_magnetization": 2.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.748000Z",
"spacegroup": 146
},
{
"id": "mp-1187156",
"created_at": "2022-09-04T14:39:21.322922Z",
"structure_string": "Sr3 Th1\n1.0\n-2.874393 2.874393 5.567190\n2.874393 -2.874393 5.567190\n2.874393 2.874393 -5.567190\nSr Th\n3 1\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Th\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Sr-Th",
"density": 4.466594440209873,
"density_atomic": 0.02174060690080118,
"volume": 183.98750404031236,
"volume_molar": 27.699966185295747,
"formula_full": "Sr3 Th1",
"formula_reduced": "Sr3Th",
"formula_anonymous": "AB3",
"energy": -10.86311225,
"energy_per_atom": -2.7157780625,
"energy_above_hull": null,
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"energy_uncorrected": -10.86311225,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.1384051,
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"updated_at": "2021-11-28T01:34:42.941000Z",
"spacegroup": 139
}
]
}