# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/146d9d5f-b174-401a-af91-81b99db55741/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for LiAgF4 / I4/mcm (140) / materials id 752768](https://mdr.nims.go.jp/datasets/5b1bfc3a-ff98-409f-80be-acfc41557f61) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.642993340000000, 2.642993340000000, 4.998361420000000 ] # a - [ 2.642993340000000, -2.642993340000000, 4.998361420000000 ] # b - [ 2.642993340000000, 2.642993340000000, -4.998361420000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Ag # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: F # 5 coordinates: [ 0.447920150000000, 0.320365170000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.947920150000000, 0.447920150000000, 0.127554980000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.179634830000000, 0.052079850000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.320365170000000, 0.820365170000000, 0.872445020000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.679634830000000, 0.179634830000000, 0.127554980000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.820365170000000, 0.947920150000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.052079850000000, 0.552079850000000, 0.872445020000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.552079850000000, 0.679634830000000, 0.500000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.189179440005702, 0.100032782343298 ] # a* - [ 0.189179440005702, 0.000000000000000, 0.100032782343298 ] # b* - [ 0.189179440005702, 0.189179440005702, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.285986680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.285986680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.996722840000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Ag # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 6 - symbol: F # 9 coordinates: [ 0.186222510000000, 0.313777490000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.313777490000000, 0.813777490000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.686222510000000, 0.813777490000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.686222510000000, 0.186222510000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.813777490000000, 0.313777490000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.813777490000000, 0.686222510000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.186222510000000, 0.686222510000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.313777490000000, 0.186222510000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.686222510000000, 0.813777490000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 18 coordinates: [ 0.813777490000000, 0.313777490000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 19 coordinates: [ 0.186222510000000, 0.313777490000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 20 coordinates: [ 0.186222510000000, 0.686222510000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 21 coordinates: [ 0.313777490000000, 0.813777490000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 22 coordinates: [ 0.313777490000000, 0.186222510000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 23 coordinates: [ 0.686222510000000, 0.186222510000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 24 coordinates: [ 0.813777490000000, 0.686222510000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 16supercell: lattice: - [ 10.571973359999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.571973359999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.996722840000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Ag # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: F # 33 coordinates: [ 0.093111255000000, 0.156888745000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.593111255000000, 0.156888745000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.093111255000000, 0.656888745000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.593111255000000, 0.656888745000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.156888745000000, 0.406888745000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.656888745000000, 0.406888745000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.156888745000000, 0.906888745000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.656888745000000, 0.906888745000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.343111255000000, 0.406888745000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.843111255000000, 0.406888745000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.343111255000000, 0.906888745000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.843111255000000, 0.906888745000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.343111255000000, 0.093111255000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.843111255000000, 0.093111255000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.343111255000000, 0.593111255000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.843111255000000, 0.593111255000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.406888745000000, 0.156888745000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.906888745000000, 0.156888745000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.406888745000000, 0.656888745000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.906888745000000, 0.656888745000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.406888745000000, 0.343111255000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.906888745000000, 0.343111255000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.406888745000000, 0.843111255000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.906888745000000, 0.843111255000000, 0.134142660000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.093111255000000, 0.343111255000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.593111255000000, 0.343111255000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.093111255000000, 0.843111255000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.593111255000000, 0.843111255000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.156888745000000, 0.093111255000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.656888745000000, 0.093111255000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.156888745000000, 0.593111255000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.656888745000000, 0.593111255000000, 0.365857340000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.343111255000000, 0.406888745000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 66 coordinates: [ 0.843111255000000, 0.406888745000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 67 coordinates: [ 0.343111255000000, 0.906888745000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 68 coordinates: [ 0.843111255000000, 0.906888745000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 69 coordinates: [ 0.406888745000000, 0.156888745000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 70 coordinates: [ 0.906888745000000, 0.156888745000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 71 coordinates: [ 0.406888745000000, 0.656888745000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 72 coordinates: [ 0.906888745000000, 0.656888745000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 73 coordinates: [ 0.093111255000000, 0.156888745000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 74 coordinates: [ 0.593111255000000, 0.156888745000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 75 coordinates: [ 0.093111255000000, 0.656888745000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 76 coordinates: [ 0.593111255000000, 0.656888745000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 77 coordinates: [ 0.093111255000000, 0.343111255000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 78 coordinates: [ 0.593111255000000, 0.343111255000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 79 coordinates: [ 0.093111255000000, 0.843111255000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 80 coordinates: [ 0.593111255000000, 0.843111255000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 81 coordinates: [ 0.156888745000000, 0.406888745000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 82 coordinates: [ 0.656888745000000, 0.406888745000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 83 coordinates: [ 0.156888745000000, 0.906888745000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 84 coordinates: [ 0.656888745000000, 0.906888745000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 85 coordinates: [ 0.156888745000000, 0.093111255000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 86 coordinates: [ 0.656888745000000, 0.093111255000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 87 coordinates: [ 0.156888745000000, 0.593111255000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 88 coordinates: [ 0.656888745000000, 0.593111255000000, 0.634142660000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 89 coordinates: [ 0.343111255000000, 0.093111255000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 90 coordinates: [ 0.843111255000000, 0.093111255000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 91 coordinates: [ 0.343111255000000, 0.593111255000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 92 coordinates: [ 0.843111255000000, 0.593111255000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 93 coordinates: [ 0.406888745000000, 0.343111255000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 94 coordinates: [ 0.906888745000000, 0.343111255000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 95 coordinates: [ 0.406888745000000, 0.843111255000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 96 coordinates: [ 0.906888745000000, 0.843111255000000, 0.865857340000000 ] mass: 18.998403 reduced_to: 61born_effective_charge:- # 1 (Li) - [ 1.230320050000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.230320050000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.542270910000000 ]- # 2 (Li) - [ 1.230320050000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.230320050000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.542270910000000 ]- # 3 (Ag) - [ 2.343857300000000, 0.390600910000000, 0.000000000000000 ] - [ 0.390600910000000, 2.343857300000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.940407650000000 ]- # 4 (Ag) - [ 2.343857300000000, -0.390600910000000, 0.000000000000000 ] - [ -0.390600910000000, 2.343857300000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.940407650000000 ]- # 5 (F) - [ -0.893544340000000, 0.231948460000000, -0.352344310000000 ] - [ 0.231948460000000, -0.893544340000000, 0.352344310000000 ] - [ -0.339188520000000, 0.339188520000000, -0.870669640000000 ]- # 6 (F) - [ -0.893544340000000, -0.231948460000000, 0.352344310000000 ] - [ -0.231948460000000, -0.893544340000000, 0.352344310000000 ] - [ 0.339188520000000, 0.339188520000000, -0.870669640000000 ]- # 7 (F) - [ -0.893544340000000, 0.231948460000000, 0.352344310000000 ] - [ 0.231948460000000, -0.893544340000000, -0.352344310000000 ] - [ 0.339188520000000, -0.339188520000000, -0.870669640000000 ]- # 8 (F) - [ -0.893544340000000, -0.231948460000000, -0.352344310000000 ] - [ -0.231948460000000, -0.893544340000000, -0.352344310000000 ] - [ -0.339188520000000, -0.339188520000000, -0.870669640000000 ]- # 9 (F) - [ -0.893544340000000, -0.231948460000000, -0.352344310000000 ] - [ -0.231948460000000, -0.893544340000000, -0.352344310000000 ] - [ -0.339188520000000, -0.339188520000000, -0.870669640000000 ]- # 10 (F) - [ -0.893544340000000, 0.231948460000000, 0.352344310000000 ] - [ 0.231948460000000, -0.893544340000000, -0.352344310000000 ] - [ 0.339188520000000, -0.339188520000000, -0.870669640000000 ]- # 11 (F) - [ -0.893544340000000, -0.231948460000000, 0.352344310000000 ] - [ -0.231948460000000, -0.893544340000000, 0.352344310000000 ] - [ 0.339188520000000, 0.339188520000000, -0.870669640000000 ]- # 12 (F) - [ -0.893544340000000, 0.231948460000000, -0.352344310000000 ] - [ 0.231948460000000, -0.893544340000000, 0.352344310000000 ] - [ -0.339188520000000, 0.339188520000000, -0.870669640000000 ]dielectric_constant: - [ 3.198633270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.198633270000000, 0.000000000000000 ] - 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