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{
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{
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{
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"structure_string": "Sr4 Sm8 Be4 O20\n1.0\n6.558020 0.000000 0.000000\n0.000000 7.202487 0.000000\n0.000000 0.000000 9.555030\nSr Sm Be O\n4 8 4 20\ndirect\n0.583370 0.981488 0.675040 Sr\n0.416630 0.481488 0.324960 Sr\n0.083370 0.481488 0.824960 Sr\n0.916630 0.981488 0.175040 Sr\n0.095007 0.746287 0.521935 Sm\n0.404993 0.746287 0.021935 Sm\n0.904993 0.246287 0.478065 Sm\n0.595007 0.246287 0.978065 Sm\n0.927205 0.526474 0.173278 Sm\n0.072795 0.026474 0.826722 Sm\n0.427205 0.026474 0.326722 Sm\n0.572795 0.526474 0.673278 Sm\n0.692747 0.749094 0.398970 Be\n0.807253 0.749094 0.898970 Be\n0.307253 0.249094 0.601030 Be\n0.192747 0.249094 0.101030 Be\n0.020540 0.750075 0.990240 O\n0.479460 0.750075 0.490240 O\n0.979460 0.250075 0.009760 O\n0.520540 0.250075 0.509760 O\n0.162048 0.746828 0.278997 O\n0.337952 0.746828 0.778997 O\n0.837952 0.246828 0.721003 O\n0.662048 0.246828 0.221003 O\n0.634030 0.750046 0.224862 O\n0.865970 0.750046 0.724862 O\n0.365970 0.250046 0.775138 O\n0.134030 0.250046 0.275138 O\n0.316371 0.056919 0.070883 O\n0.194745 0.442789 0.567420 O\n0.683629 0.556919 0.929117 O\n0.805255 0.942789 0.432580 O\n0.694745 0.942789 0.932580 O\n0.816371 0.556919 0.429117 O\n0.305255 0.442789 0.067420 O\n0.183629 0.056919 0.570883 O\n",
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},
{
"id": "mp-510544",
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"structure_string": "Sr2 Sm4 Nb4 O18\n1.0\n2.802904 -12.650589 0.000000\n2.802904 12.650589 0.000000\n0.000000 0.000000 5.663225\nSr Sm Nb O\n2 4 4 18\ndirect\n0.247765 0.247765 0.875342 Sr\n0.752235 0.752235 0.375342 Sr\n0.989223 0.579543 0.513819 Sm\n0.010777 0.420457 0.013819 Sm\n0.420457 0.010777 0.013819 Sm\n0.579543 0.989223 0.513819 Sm\n0.162440 0.330156 0.390326 Nb\n0.837560 0.669844 0.890326 Nb\n0.669844 0.837560 0.890326 Nb\n0.330156 0.162440 0.390326 Nb\n0.311029 0.311029 0.416601 O\n0.688971 0.688971 0.916601 O\n0.984945 0.294504 0.387264 O\n0.015055 0.705496 0.887264 O\n0.705496 0.015055 0.887264 O\n0.294504 0.984945 0.387264 O\n0.254715 0.736958 0.755475 O\n0.745285 0.263042 0.255475 O\n0.263042 0.745285 0.255475 O\n0.736958 0.254715 0.755475 O\n0.914124 0.042507 0.636749 O\n0.085876 0.957493 0.136749 O\n0.957493 0.085876 0.136749 O\n0.042507 0.914124 0.636749 O\n0.565185 0.384138 0.685339 O\n0.434815 0.615862 0.185339 O\n0.615862 0.434815 0.185339 O\n0.384138 0.565185 0.685339 O\n",
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"formula_full": "Sr2 Sm4 Nb4 O18",
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{
"id": "mp-754414",
"created_at": "2022-09-04T14:46:29.983602Z",
"structure_string": "Sr4 Sm8 O16\n1.0\n3.521878 0.000000 0.000000\n0.000000 10.351665 0.000000\n0.000000 0.000000 12.259522\nSr Sm O\n4 8 16\ndirect\n0.750000 0.246799 0.648629 Sr\n0.250000 0.253201 0.148629 Sr\n0.750000 0.746799 0.851371 Sr\n0.250000 0.753201 0.351371 Sr\n0.750000 0.077644 0.887588 Sm\n0.750000 0.078195 0.388223 Sm\n0.250000 0.421805 0.888223 Sm\n0.250000 0.422357 0.387588 Sm\n0.750000 0.577643 0.612412 Sm\n0.750000 0.578195 0.111777 Sm\n0.250000 0.921805 0.611777 Sm\n0.250000 0.922357 0.112412 Sm\n0.250000 0.018408 0.282981 O\n0.750000 0.076415 0.078058 O\n0.250000 0.127929 0.522238 O\n0.250000 0.209995 0.819878 O\n0.750000 0.290005 0.319878 O\n0.750000 0.372071 0.022238 O\n0.250000 0.423585 0.578058 O\n0.750000 0.481592 0.782981 O\n0.250000 0.518408 0.217019 O\n0.750000 0.576415 0.421942 O\n0.250000 0.627929 0.977762 O\n0.250000 0.709995 0.680122 O\n0.750000 0.790005 0.180122 O\n0.750000 0.872071 0.477762 O\n0.250000 0.923585 0.921942 O\n0.750000 0.981592 0.717019 O\n",
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{
"id": "mp-754942",
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"structure_string": "Sr2 Sm4 O8\n1.0\n0.000000 5.038426 5.038426\n5.038426 0.000000 5.038426\n5.038426 5.038426 0.000000\nSr Sm O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.125000 0.125000 0.625000 Sm\n0.625000 0.125000 0.125000 Sm\n0.125000 0.625000 0.125000 Sm\n0.125000 0.125000 0.125000 Sm\n0.890382 0.890382 0.890382 O\n0.890382 0.328855 0.890382 O\n0.328855 0.890382 0.890382 O\n0.359618 0.359618 0.921145 O\n0.890382 0.890382 0.328855 O\n0.921145 0.359618 0.359618 O\n0.359618 0.921145 0.359618 O\n0.359618 0.359618 0.359618 O\n",
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{
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"structure_string": "Sr2 Sm4 O8\n1.0\n1.735300 -5.770245 0.000000\n1.735300 5.770245 0.000000\n0.000000 0.000000 11.397196\nSr Sm O\n2 4 8\ndirect\n0.888112 0.111888 0.250000 Sr\n0.111888 0.888112 0.750000 Sr\n0.632690 0.367310 0.426308 Sm\n0.632690 0.367310 0.073692 Sm\n0.367310 0.632690 0.573692 Sm\n0.367310 0.632690 0.926308 Sm\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.538418 0.461582 0.250000 O\n0.735911 0.264089 0.610545 O\n0.735911 0.264089 0.889455 O\n0.461582 0.538418 0.750000 O\n0.264089 0.735911 0.389455 O\n0.264089 0.735911 0.110545 O\n",
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{
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{
"id": "mp-1187230",
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"structure_string": "Sr1 Sm3\n1.0\n-2.650321 2.650321 5.312748\n2.650321 -2.650321 5.312748\n2.650321 2.650321 -5.312748\nSr Sm\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n",
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{
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{
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"structure_string": "Sr1 Sm3 Ni2 O8\n1.0\n2.667422 -6.208116 0.000000\n2.667422 6.208116 0.000000\n0.000000 0.000000 5.380376\nSr Sm Ni O\n1 3 2 8\ndirect\n0.644365 0.355635 0.000000 Sr\n0.136813 0.863187 0.500000 Sm\n0.861238 0.138762 0.500000 Sm\n0.363526 0.636474 0.000000 Sm\n0.503470 0.496530 0.500000 Ni\n0.003716 0.996284 0.000000 Ni\n0.318628 0.681372 0.500000 O\n0.836241 0.163759 0.000000 O\n0.177727 0.822273 0.000000 O\n0.676899 0.323101 0.500000 O\n0.244196 0.255507 0.739267 O\n0.744493 0.755804 0.260733 O\n0.744493 0.755804 0.739267 O\n0.244196 0.255507 0.260733 O\n",
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{
"id": "mp-1218016",
"created_at": "2022-09-04T14:42:24.974324Z",
"structure_string": "Sr2 Sm2 Al6 O14\n1.0\n5.551156 -5.609198 0.000000\n5.551156 5.609198 0.000000\n0.000000 0.000000 5.214314\nSr Sm Al O\n2 2 6 14\ndirect\n0.161989 0.838011 0.490221 Sr\n0.838011 0.161989 0.490221 Sr\n0.661501 0.661501 0.514515 Sm\n0.338499 0.338499 0.514515 Sm\n0.500000 0.000000 0.996084 Al\n0.000000 0.500000 0.996084 Al\n0.360130 0.639870 0.040895 Al\n0.853391 0.853391 0.960660 Al\n0.639870 0.360130 0.040895 Al\n0.146609 0.146609 0.960660 Al\n0.372350 0.627650 0.704763 O\n0.844121 0.844121 0.294464 O\n0.627650 0.372350 0.704763 O\n0.155879 0.155879 0.294464 O\n0.419104 0.833605 0.188578 O\n0.905349 0.659366 0.800866 O\n0.580896 0.166395 0.188578 O\n0.094651 0.340634 0.800866 O\n0.340634 0.094651 0.800866 O\n0.833605 0.419104 0.188578 O\n0.659366 0.905349 0.800866 O\n0.166395 0.580896 0.188578 O\n0.000000 0.000000 0.838960 O\n0.500000 0.500000 0.200058 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Sm",
"Al",
"O"
],
"chemical_system": "Al-O-Sm-Sr",
"density": 4.407220552947916,
"density_atomic": 0.07390943171754737,
"volume": 324.7217498805635,
"volume_molar": 8.148000356726111,
"formula_full": "Sr2 Sm2 Al6 O14",
"formula_reduced": "SrSmAl3O7",
"formula_anonymous": "ABC3D7",
"energy": -190.02425508,
"energy_per_atom": -7.917677295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.40625508,
"band_gap": 4.2408,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.962000Z",
"spacegroup": 35
}
]
}