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{
"id": "mp-1213727",
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"structure_string": "Cs8 P12 Se24\n1.0\n10.848430 0.000000 0.000000\n0.000000 11.171133 0.000000\n0.000000 9.180337 12.628405\nCs P Se\n8 12 24\ndirect\n0.998967 0.755928 0.254028 Cs\n0.001033 0.244072 0.745972 Cs\n0.498967 0.244072 0.245972 Cs\n0.501033 0.755928 0.754028 Cs\n0.999596 0.345235 0.178416 Cs\n0.000404 0.654765 0.821584 Cs\n0.499596 0.654765 0.321584 Cs\n0.500404 0.345235 0.678416 Cs\n0.950846 0.995810 0.438118 P\n0.049154 0.004190 0.561882 P\n0.450846 0.004190 0.061882 P\n0.549154 0.995810 0.938118 P\n0.683197 0.852622 0.443077 P\n0.316803 0.147378 0.556923 P\n0.183197 0.147378 0.056923 P\n0.816803 0.852622 0.943077 P\n0.700852 0.639663 0.055639 P\n0.299148 0.360337 0.944361 P\n0.200852 0.360337 0.444361 P\n0.799148 0.639663 0.555639 P\n0.492685 0.798650 0.489401 Se\n0.507315 0.201350 0.510599 Se\n0.992685 0.201350 0.010599 Se\n0.007315 0.798650 0.989401 Se\n0.788034 0.501972 0.500713 Se\n0.211966 0.498028 0.499287 Se\n0.288034 0.498028 0.999287 Se\n0.711966 0.501972 0.000713 Se\n0.502870 0.747038 0.014149 Se\n0.497130 0.252962 0.985851 Se\n0.002870 0.252962 0.485851 Se\n0.997130 0.747038 0.514149 Se\n0.734761 0.958791 0.280259 Se\n0.265239 0.041209 0.719741 Se\n0.234761 0.041209 0.219741 Se\n0.765239 0.958791 0.780259 Se\n0.742856 0.984557 0.004586 Se\n0.257144 0.015443 0.995414 Se\n0.242856 0.015443 0.495414 Se\n0.757144 0.984557 0.504586 Se\n0.745030 0.533195 0.220404 Se\n0.254970 0.466805 0.779596 Se\n0.245030 0.466805 0.279596 Se\n0.754970 0.533195 0.720404 Se\n",
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{
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"structure_string": "Rb2 Dy1 Cu1 Cl6\n1.0\n0.000000 5.205601 5.205601\n5.205601 0.000000 5.205601\n5.205601 5.205601 0.000000\nRb Dy Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Cu\n0.746499 0.253501 0.253501 Cl\n0.253501 0.253501 0.746499 Cl\n0.253501 0.746499 0.746499 Cl\n0.253501 0.746499 0.253501 Cl\n0.746499 0.253501 0.746499 Cl\n0.746499 0.746499 0.253501 Cl\n",
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"formula_full": "Rb2 Dy1 Cu1 Cl6",
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"spacegroup": 225
},
{
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{
"id": "mp-1110694",
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"structure_string": "Rb3 Er1 Cl6\n1.0\n0.000000 5.726810 5.726810\n5.726810 0.000000 5.726810\n5.726810 5.726810 0.000000\nRb Er Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Er\n0.771898 0.228102 0.228102 Cl\n0.228102 0.228102 0.771898 Cl\n0.228102 0.771898 0.771898 Cl\n0.228102 0.771898 0.228102 Cl\n0.771898 0.228102 0.771898 Cl\n0.771898 0.771898 0.228102 Cl\n",
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"formula_full": "Rb3 Er1 Cl6",
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{
"id": "mp-1205794",
"created_at": "2022-09-04T14:45:13.082698Z",
"structure_string": "Rb3 Ho1 Cl6\n1.0\n0.000000 5.740403 5.740403\n5.740403 0.000000 5.740403\n5.740403 5.740403 0.000000\nRb Ho Cl\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ho\n0.771537 0.228463 0.228463 Cl\n0.228463 0.771537 0.771537 Cl\n0.228463 0.771537 0.228463 Cl\n0.771537 0.228463 0.771537 Cl\n0.228463 0.228463 0.771537 Cl\n0.771537 0.771537 0.228463 Cl\n",
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"volume": 378.3181208902968,
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"formula_full": "Rb3 Ho1 Cl6",
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{
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"created_at": "2022-09-04T14:46:26.519223Z",
"structure_string": "Ce2 Ga2 Ag2\n1.0\n2.337249 5.259917 0.000000\n-2.337249 5.259917 0.000000\n0.000000 4.883091 5.455472\nCe Ga Ag\n2 2 2\ndirect\n0.531948 0.531948 0.709477 Ce\n0.468052 0.468052 0.290523 Ce\n0.841250 0.841250 0.111634 Ga\n0.158750 0.158750 0.888366 Ga\n0.172302 0.172302 0.276117 Ag\n0.827698 0.827698 0.723883 Ag\n",
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{
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{
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"structure_string": "Rb1 Cu4 S3\n1.0\n3.912039 0.000000 0.000000\n0.000000 3.912039 0.000000\n0.000000 0.000000 9.482225\nRb Cu S\n1 4 3\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.157463 Cu\n0.000000 0.500000 0.842537 Cu\n0.500000 0.000000 0.157463 Cu\n0.500000 0.000000 0.842537 Cu\n0.500000 0.500000 0.285804 S\n0.500000 0.500000 0.714196 S\n0.000000 0.000000 0.000000 S\n",
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{
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{
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{
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"structure_string": "Li8 As1 O3\n1.0\n5.093697 0.000000 0.000000\n0.000000 5.093697 0.000000\n0.000000 0.000000 5.093697\nLi As O\n8 1 3\ndirect\n0.268665 0.268665 0.268665 Li\n0.731335 0.731335 0.268665 Li\n0.731335 0.268665 0.731335 Li\n0.268665 0.731335 0.731335 Li\n0.268665 0.268665 0.731335 Li\n0.731335 0.731335 0.731335 Li\n0.731335 0.268665 0.268665 Li\n0.268665 0.731335 0.268665 Li\n0.000000 0.000000 0.000000 As\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"spacegroup": 221
},
{
"id": "mp-1186908",
"created_at": "2022-09-04T14:43:11.327298Z",
"structure_string": "Rh2 Br2\n1.0\n1.775765 -3.075715 0.000000\n1.775765 3.075715 0.000000\n0.000000 0.000000 7.839773\nRh Br\n2 2\ndirect\n0.666667 0.333333 0.842594 Rh\n0.333333 0.666667 0.342594 Rh\n0.666667 0.333333 0.532405 Br\n0.333333 0.666667 0.032405 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rh",
"Br"
],
"chemical_system": "Br-Rh",
"density": 7.0894539821753355,
"density_atomic": 0.04670839295217855,
"volume": 85.63771406340868,
"volume_molar": 12.893059211361965,
"formula_full": "Rh2 Br2",
"formula_reduced": "RhBr",
"formula_anonymous": "AB",
"energy": -17.24869685,
"energy_per_atom": -4.3121742125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.18069685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.100000Z",
"spacegroup": 186
}
]
}