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{
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{
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{
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"structure_string": "Ba4 N8\n1.0\n0.222542 0.000000 -7.459085\n6.467477 0.000000 2.022915\n-3.345010 -6.219675 2.718085\nBa N\n4 8\ndirect\n0.165472 0.718419 0.329004 Ba\n0.336468 0.389414 0.670996 Ba\n0.544910 0.349308 0.227127 Ba\n0.817783 0.122181 0.772873 Ba\n0.741502 0.474476 0.993743 N\n0.247759 0.480732 0.006257 N\n0.534923 0.673343 0.545581 N\n0.489342 0.127763 0.454419 N\n0.140485 0.258268 0.223248 N\n0.417237 0.035020 0.776752 N\n0.950136 0.437015 0.530254 N\n0.919882 0.906761 0.469746 N\n",
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{
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"structure_string": "Si2 Ag12 Hg2 Se12\n1.0\n8.032764 0.000000 0.000000\n0.000000 7.751960 0.000000\n0.000000 0.000000 11.348104\nSi Ag Hg Se\n2 12 2 12\ndirect\n0.500000 0.746910 0.029282 Si\n0.000000 0.253090 0.529282 Si\n0.500000 0.392594 0.539050 Ag\n0.000000 0.607406 0.039050 Ag\n0.734629 0.490708 0.770308 Ag\n0.265371 0.490708 0.770308 Ag\n0.765371 0.509292 0.270308 Ag\n0.234629 0.509292 0.270308 Ag\n0.708891 0.913342 0.347548 Ag\n0.291109 0.913342 0.347548 Ag\n0.791109 0.086658 0.847548 Ag\n0.208891 0.086658 0.847548 Ag\n0.500000 0.223277 0.999024 Ag\n0.000000 0.776723 0.499024 Ag\n0.500000 0.968716 0.640072 Hg\n0.000000 0.031284 0.140072 Hg\n0.500000 0.496088 0.136729 Se\n0.000000 0.503912 0.636729 Se\n0.761801 0.245967 0.414775 Se\n0.238199 0.245967 0.414775 Se\n0.738199 0.754033 0.914775 Se\n0.261801 0.754033 0.914775 Se\n0.500000 0.246039 0.766543 Se\n0.000000 0.753961 0.266543 Se\n0.500000 0.976469 0.156127 Se\n0.000000 0.023531 0.656127 Se\n0.500000 0.733677 0.487911 Se\n0.000000 0.266323 0.987911 Se\n",
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{
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"structure_string": "Cs1 Rb2 Sb1 F6\n1.0\n0.000000 5.015777 5.015777\n5.015777 0.000000 5.015777\n5.015777 5.015777 0.000000\nCs Rb Sb F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sb\n0.780374 0.219626 0.219626 F\n0.219626 0.219626 0.780374 F\n0.219626 0.780374 0.780374 F\n0.219626 0.780374 0.219626 F\n0.780374 0.219626 0.780374 F\n0.780374 0.780374 0.219626 F\n",
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{
"id": "mp-7273",
"created_at": "2022-09-04T14:40:59.153545Z",
"structure_string": "Te8 Rh3\n1.0\n4.575915 -4.650758 0.000000\n4.575915 4.650758 0.000000\n-0.150911 0.000000 6.522712\nTe Rh\n8 3\ndirect\n0.630915 0.630915 0.630915 Te\n0.369085 0.369085 0.369085 Te\n0.123323 0.870239 0.373692 Te\n0.373692 0.123323 0.870239 Te\n0.870239 0.373692 0.123323 Te\n0.876677 0.129761 0.626308 Te\n0.626308 0.876677 0.129761 Te\n0.129761 0.626308 0.876677 Te\n0.000000 0.500000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n",
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{
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"structure_string": "Ce4 Bi2 N2\n1.0\n4.684601 0.000000 0.000000\n0.000000 4.684601 0.000000\n0.000000 0.000000 9.200802\nCe Bi N\n4 2 2\ndirect\n0.750000 0.250000 0.000000 Ce\n0.250000 0.750000 0.000000 Ce\n0.750000 0.750000 0.670767 Ce\n0.250000 0.250000 0.329233 Ce\n0.750000 0.750000 0.302037 Bi\n0.250000 0.250000 0.697963 Bi\n0.750000 0.750000 0.911939 N\n0.250000 0.250000 0.088061 N\n",
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{
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{
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{
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"id": "mp-1192120",
"created_at": "2022-09-04T14:45:40.384650Z",
"structure_string": "Si3 N6 F12\n1.0\n-2.701729 2.722172 18.018662\n2.701729 -2.722172 18.018662\n2.701729 2.722172 -18.018662\nSi N F\n3 6 12\ndirect\n0.000000 0.000000 0.000000 Si\n0.321457 0.821457 0.500000 Si\n0.678543 0.178543 0.500000 Si\n0.941660 0.941660 0.000000 N\n0.058340 0.058340 0.000000 N\n0.262928 0.762928 0.500000 N\n0.737072 0.237072 0.500000 N\n0.380599 0.880599 0.500000 N\n0.619401 0.119401 0.500000 N\n0.213919 0.214973 0.428891 F\n0.786081 0.214973 0.001054 F\n0.213919 0.785027 0.998946 F\n0.786081 0.785027 0.571109 F\n0.535649 0.036749 0.928302 F\n0.464351 0.392653 0.501100 F\n0.891553 0.963251 0.498900 F\n0.108447 0.607347 0.071698 F\n0.464351 0.963251 0.071698 F\n0.535649 0.607347 0.498900 F\n0.108447 0.036749 0.501100 F\n0.891553 0.392653 0.928302 F\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Si",
"N",
"F"
],
"chemical_system": "F-N-Si",
"density": 1.2413912415564514,
"density_atomic": 0.039616802249425605,
"volume": 530.0781185665855,
"volume_molar": 15.200976399066416,
"formula_full": "Si3 N6 F12",
"formula_reduced": "Si(NF2)2",
"formula_anonymous": "AB2C4",
"energy": -103.41044353,
"energy_per_atom": -4.924306834761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.86644353,
"band_gap": 0.7167999999999992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9995829,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.294000Z",
"spacegroup": 71
}
]
}