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{
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{
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{
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{
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"structure_string": "Li1 Y3\n1.0\n4.919707 0.000000 0.000000\n0.000000 4.919707 0.000000\n0.000000 0.000000 4.919707\nLi Y\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n",
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{
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"structure_string": "Li2 I2 O6\n1.0\n2.770007 -4.797793 0.000000\n2.770007 4.797793 0.000000\n0.000000 0.000000 5.282965\nLi I O\n2 2 6\ndirect\n0.000000 0.000000 0.077643 Li\n0.000000 0.000000 0.577643 Li\n0.666667 0.333333 0.498527 I\n0.333333 0.666667 0.998527 I\n0.749243 0.659588 0.338177 O\n0.250757 0.340412 0.838177 O\n0.089655 0.749243 0.838177 O\n0.340412 0.089655 0.338177 O\n0.659588 0.910345 0.838177 O\n0.910345 0.250757 0.338177 O\n",
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{
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{
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{
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"structure_string": "Mg4 Si8\n1.0\n3.694653 0.000000 0.000000\n0.348778 5.339721 0.000000\n0.679998 0.701438 11.779471\nMg Si\n4 8\ndirect\n0.914710 0.012848 0.037282 Mg\n0.461328 0.822573 0.823156 Mg\n0.562454 0.353705 0.646526 Mg\n0.041353 0.649975 0.410621 Mg\n0.940765 0.515222 0.958898 Si\n0.948827 0.512352 0.163230 Si\n0.134704 0.147974 0.285588 Si\n0.007334 0.748754 0.649583 Si\n0.406235 0.781766 0.192987 Si\n0.471371 0.301225 0.882005 Si\n0.510384 0.914246 0.546817 Si\n0.600455 0.239291 0.403404 Si\n",
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"energy_uncorrected": -48.56977368999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.797000Z",
"spacegroup": 1
},
{
"id": "mp-1190252",
"created_at": "2022-09-04T14:41:01.619873Z",
"structure_string": "Cs2 Er4 Ag6 Te10\n1.0\n2.338970 -8.197007 0.000000\n2.338970 8.197007 0.000000\n0.000000 0.000000 18.600269\nCs Er Ag Te\n2 4 6 10\ndirect\n0.557479 0.442521 0.250000 Cs\n0.442521 0.557479 0.750000 Cs\n0.693608 0.306392 0.905266 Er\n0.306392 0.693608 0.094734 Er\n0.693608 0.306392 0.594734 Er\n0.306392 0.693608 0.405266 Er\n0.841589 0.158411 0.250000 Ag\n0.158411 0.841589 0.750000 Ag\n0.081039 0.918961 0.462112 Ag\n0.918961 0.081039 0.537888 Ag\n0.081039 0.918961 0.037888 Ag\n0.918961 0.081039 0.962112 Ag\n0.069301 0.930699 0.883205 Te\n0.930699 0.069301 0.116795 Te\n0.069301 0.930699 0.616795 Te\n0.930699 0.069301 0.383205 Te\n0.681531 0.318469 0.431229 Te\n0.318469 0.681531 0.568771 Te\n0.681531 0.318469 0.068771 Te\n0.318469 0.681531 0.931229 Te\n0.245089 0.754911 0.250000 Te\n0.754911 0.245089 0.750000 Te\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Cs",
"Er",
"Ag",
"Te"
],
"chemical_system": "Ag-Cs-Er-Te",
"density": 6.654120618165759,
"density_atomic": 0.030845619897314002,
"volume": 713.229303649551,
"volume_molar": 19.52348754879263,
"formula_full": "Cs2 Er4 Ag6 Te10",
"formula_reduced": "CsEr2Ag3Te5",
"formula_anonymous": "AB2C3D5",
"energy": -91.61723433,
"energy_per_atom": -4.164419742272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.39723433,
"band_gap": 1.1873,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.484000Z",
"spacegroup": 63
}
]
}