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{
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{
"id": "mp-1103397",
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{
"id": "mp-872",
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"structure_string": "Ba2 Sn2\n1.0\n2.686859 -6.387934 0.000000\n2.686859 6.387934 0.000000\n0.000000 0.000000 4.724926\nBa Sn\n2 2\ndirect\n0.135701 0.864299 0.250000 Ba\n0.864299 0.135701 0.750000 Ba\n0.427040 0.572960 0.250000 Sn\n0.572960 0.427040 0.750000 Sn\n",
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{
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"structure_string": "Ba2 Sn1 W1 O6\n1.0\n0.000000 -4.361147 -4.361147\n4.361147 0.000000 -4.361147\n4.361147 -4.361147 -0.000000\nBa Sn W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 W\n0.724584 0.275416 0.275416 O\n0.275416 0.724584 0.724584 O\n0.724584 0.275416 0.724584 O\n0.275416 0.724584 0.275416 O\n0.724584 0.724584 0.275416 O\n0.275416 0.275416 0.724584 O\n",
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{
"id": "mp-3359",
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"structure_string": "Ba2 Sn1 O4\n1.0\n-2.111962 2.111962 6.720399\n2.111962 -2.111962 6.720399\n2.111962 2.111962 -6.720399\nBa Sn O\n2 1 4\ndirect\n0.645520 0.645520 0.000000 Ba\n0.354480 0.354480 0.000000 Ba\n0.000000 0.000000 0.000000 Sn\n0.844319 0.844319 0.000000 O\n0.155681 0.155681 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
"id": "mp-1182572",
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"structure_string": "Ba2 Sn1 O16\n1.0\n6.844360 0.000000 0.000000\n-0.917653 7.786265 0.000000\n-2.967116 -3.525180 6.813616\nBa Sn O\n2 1 16\ndirect\n0.630898 0.036981 0.304048 Ba\n0.369102 0.963019 0.695952 Ba\n0.000000 0.000000 0.000000 Sn\n0.799113 0.896133 0.677023 O\n0.200887 0.103867 0.322977 O\n0.128530 0.283827 0.844176 O\n0.871470 0.716173 0.155824 O\n0.271245 0.983852 0.987104 O\n0.728755 0.016148 0.012896 O\n0.648327 0.233564 0.684181 O\n0.351673 0.766436 0.315819 O\n0.737857 0.432772 0.564523 O\n0.262143 0.567228 0.435477 O\n0.894662 0.874513 0.558316 O\n0.105338 0.125487 0.441684 O\n0.325890 0.583261 0.304612 O\n0.674110 0.416739 0.695388 O\n0.179094 0.453286 0.873954 O\n0.820906 0.546714 0.126046 O\n",
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{
"id": "mp-867912",
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"structure_string": "Ba2 Sn1 Hg1\n1.0\n0.000000 4.258845 4.258845\n4.258845 0.000000 4.258845\n4.258845 4.258845 0.000000\nBa Sn Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Hg\n",
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{
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"structure_string": "Ba2 Sn12 Ru6\n1.0\n4.117378 -13.260424 0.000000\n4.117378 13.260424 0.000000\n0.000000 0.000000 4.478935\nBa Sn Ru\n2 12 6\ndirect\n0.411697 0.588303 0.250000 Ba\n0.588303 0.411697 0.750000 Ba\n0.865053 0.134947 0.250000 Sn\n0.134947 0.865053 0.750000 Sn\n0.239311 0.147455 0.250000 Sn\n0.147455 0.239311 0.750000 Sn\n0.760689 0.852545 0.750000 Sn\n0.852545 0.760689 0.250000 Sn\n0.249787 0.750213 0.250000 Sn\n0.750213 0.249787 0.750000 Sn\n0.486314 0.132927 0.250000 Sn\n0.132927 0.486314 0.750000 Sn\n0.513686 0.867073 0.750000 Sn\n0.867073 0.513686 0.250000 Sn\n0.596309 0.026609 0.250000 Ru\n0.026609 0.596309 0.750000 Ru\n0.403691 0.973391 0.750000 Ru\n0.973391 0.403691 0.250000 Ru\n0.961980 0.038020 0.250000 Ru\n0.038020 0.961980 0.750000 Ru\n",
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{
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"structure_string": "Ba2 Sm8 Si6 Se2 O24\n1.0\n5.021583 -8.697637 0.000000\n5.021583 8.697637 0.000000\n0.000000 0.000000 6.976457\nBa Sm Si Se O\n2 8 6 2 24\ndirect\n0.333333 0.666667 0.503047 Ba\n0.666667 0.333333 0.003047 Ba\n0.015359 0.757790 0.246829 Sm\n0.333333 0.666667 0.997127 Sm\n0.242210 0.257569 0.246829 Sm\n0.742431 0.984641 0.246829 Sm\n0.257569 0.015359 0.746829 Sm\n0.757790 0.742431 0.746829 Sm\n0.666667 0.333333 0.497127 Sm\n0.984641 0.242210 0.746829 Sm\n0.027713 0.404492 0.251490 Si\n0.376779 0.972287 0.251490 Si\n0.404492 0.376779 0.751490 Si\n0.595508 0.623221 0.251490 Si\n0.623221 0.027713 0.751490 Si\n0.972287 0.595508 0.751490 Si\n0.000000 0.000000 0.999203 Se\n0.000000 0.000000 0.499203 Se\n0.256911 0.898534 0.435062 O\n0.264011 0.915327 0.060548 O\n0.156911 0.671100 0.779243 O\n0.117073 0.594799 0.227035 O\n0.084673 0.348683 0.060548 O\n0.101466 0.358377 0.435062 O\n0.477726 0.882927 0.227035 O\n0.514189 0.843089 0.779243 O\n0.328900 0.485811 0.779243 O\n0.405201 0.522274 0.227035 O\n0.348683 0.264011 0.560548 O\n0.358377 0.256911 0.935062 O\n0.651317 0.735989 0.060548 O\n0.641623 0.743089 0.435062 O\n0.594799 0.477726 0.727035 O\n0.671100 0.514189 0.279243 O\n0.485811 0.156911 0.279243 O\n0.522274 0.117073 0.727035 O\n0.915327 0.651317 0.560548 O\n0.898534 0.641623 0.935062 O\n0.882927 0.405201 0.727035 O\n0.843089 0.328900 0.279243 O\n0.743089 0.101466 0.935062 O\n0.735989 0.084673 0.560548 O\n",
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{
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.29982907,
"band_gap": 1.9530000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.350000Z",
"spacegroup": 63
},
{
"id": "mp-9757",
"created_at": "2022-09-04T14:40:07.988982Z",
"structure_string": "Ba2 Sm4 Pt2 O10\n1.0\n6.744264 0.000000 0.000000\n0.000000 6.744264 0.000000\n0.000000 0.000000 5.978551\nBa Sm Pt O\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.825528 0.674472 0.500000 Sm\n0.674472 0.174472 0.500000 Sm\n0.325528 0.825528 0.500000 Sm\n0.174472 0.325528 0.500000 Sm\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.139193 0.639193 0.257244 O\n0.860807 0.360807 0.257244 O\n0.360807 0.139193 0.257244 O\n0.639193 0.860807 0.257244 O\n0.139193 0.639193 0.742756 O\n0.639193 0.860807 0.742756 O\n0.860807 0.360807 0.742756 O\n0.360807 0.139193 0.742756 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Sm",
"Pt",
"O"
],
"chemical_system": "Ba-O-Pt-Sm",
"density": 8.709265282532689,
"density_atomic": 0.06619229551938259,
"volume": 271.9349715667316,
"volume_molar": 9.097948201896974,
"formula_full": "Ba2 Sm4 Pt2 O10",
"formula_reduced": "BaSm2PtO5",
"formula_anonymous": "ABC2D5",
"energy": -138.49340055000002,
"energy_per_atom": -7.6940778083333345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.62340055,
"band_gap": 2.6307,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.38e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.422000Z",
"spacegroup": 127
}
]
}