# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b394fba-b8d3-448b-bf06-8e4922c59377/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 LiBiF4 / I4_1/a (88) / materials id 28567](https://mdr.nims.go.jp/datasets/018b9257-383f-4109-bcce-d4fcd3dcd017) ## 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_1/a" number: 88 Hall_symbol: "I 4bw -1bw"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: - [ -2.635139365000000, 2.635139365000000, 5.572854415000000 ] # a - [ 2.635139365000000, -2.635139365000000, 5.572854415000000 ] # b - [ 2.635139365000000, 2.635139365000000, -5.572854415000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 208.980400 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: F # 5 coordinates: [ 0.829178090000000, 0.894779290000000, 0.385269640000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.644779290000000, 0.759509650000000, 0.565601200000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.193908450000000, 0.079178090000000, 0.434398800000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.509509650000000, 0.443908450000000, 0.614730360000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.920821910000000, 0.355220710000000, 0.114730360000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.105220710000000, 0.490490350000000, 0.934398800000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.556091550000000, 0.170821910000000, 0.065601200000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.240490350000000, 0.806091550000000, 0.885269640000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.189743285171561, 0.089720628382861 ] # a* - [ 0.189743285171561, 0.000000000000000, 0.089720628382861 ] # b* - [ 0.189743285171561, 0.189743285171561, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.270278730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.270278730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.145708830000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 2 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: F # 9 coordinates: [ 0.225435420000000, 0.159834220000000, 0.669343870000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.840165780000000, 0.725435420000000, 0.919343870000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.159834220000000, 0.274564580000000, 0.919343870000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.774564580000000, 0.840165780000000, 0.669343870000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.274564580000000, 0.840165780000000, 0.080656130000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.659834220000000, 0.274564580000000, 0.830656130000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.340165780000000, 0.725435420000000, 0.830656130000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.725435420000000, 0.159834220000000, 0.080656130000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.725435420000000, 0.659834220000000, 0.169343870000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 18 coordinates: [ 0.340165780000000, 0.225435420000000, 0.419343870000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 19 coordinates: [ 0.659834220000000, 0.774564580000000, 0.419343870000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 20 coordinates: [ 0.274564580000000, 0.340165780000000, 0.169343870000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 21 coordinates: [ 0.774564580000000, 0.340165780000000, 0.580656130000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 22 coordinates: [ 0.159834220000000, 0.774564580000000, 0.330656130000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 23 coordinates: [ 0.840165780000000, 0.225435420000000, 0.330656130000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 24 coordinates: [ 0.225435420000000, 0.659834220000000, 0.580656130000000 ] mass: 18.998403 reduced_to: 16supercell: lattice: - [ 10.540557460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.540557460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.145708830000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: F # 33 coordinates: [ 0.112717710000000, 0.079917110000000, 0.669343870000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.612717710000000, 0.079917110000000, 0.669343870000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.112717710000000, 0.579917110000000, 0.669343870000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.612717710000000, 0.579917110000000, 0.669343870000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.420082890000000, 0.362717710000000, 0.919343870000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.920082890000000, 0.362717710000000, 0.919343870000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.420082890000000, 0.862717710000000, 0.919343870000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.920082890000000, 0.862717710000000, 0.919343870000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.079917110000000, 0.137282290000000, 0.919343870000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.579917110000000, 0.137282290000000, 0.919343870000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.079917110000000, 0.637282290000000, 0.919343870000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.579917110000000, 0.637282290000000, 0.919343870000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.387282290000000, 0.420082890000000, 0.669343870000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.887282290000000, 0.420082890000000, 0.669343870000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.387282290000000, 0.920082890000000, 0.669343870000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.887282290000000, 0.920082890000000, 0.669343870000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.137282290000000, 0.420082890000000, 0.080656130000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.637282290000000, 0.420082890000000, 0.080656130000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.137282290000000, 0.920082890000000, 0.080656130000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.637282290000000, 0.920082890000000, 0.080656130000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.329917110000000, 0.137282290000000, 0.830656130000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.829917110000000, 0.137282290000000, 0.830656130000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.329917110000000, 0.637282290000000, 0.830656130000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.829917110000000, 0.637282290000000, 0.830656130000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.170082890000000, 0.362717710000000, 0.830656130000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.670082890000000, 0.362717710000000, 0.830656130000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.170082890000000, 0.862717710000000, 0.830656130000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.670082890000000, 0.862717710000000, 0.830656130000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.362717710000000, 0.079917110000000, 0.080656130000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.862717710000000, 0.079917110000000, 0.080656130000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.362717710000000, 0.579917110000000, 0.080656130000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.862717710000000, 0.579917110000000, 0.080656130000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.362717710000000, 0.329917110000000, 0.169343870000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 66 coordinates: [ 0.862717710000000, 0.329917110000000, 0.169343870000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 67 coordinates: [ 0.362717710000000, 0.829917110000000, 0.169343870000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 68 coordinates: [ 0.862717710000000, 0.829917110000000, 0.169343870000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 69 coordinates: [ 0.170082890000000, 0.112717710000000, 0.419343870000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 70 coordinates: [ 0.670082890000000, 0.112717710000000, 0.419343870000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 71 coordinates: [ 0.170082890000000, 0.612717710000000, 0.419343870000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 72 coordinates: [ 0.670082890000000, 0.612717710000000, 0.419343870000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 73 coordinates: [ 0.329917110000000, 0.387282290000000, 0.419343870000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 74 coordinates: [ 0.829917110000000, 0.387282290000000, 0.419343870000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 75 coordinates: [ 0.329917110000000, 0.887282290000000, 0.419343870000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 76 coordinates: [ 0.829917110000000, 0.887282290000000, 0.419343870000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 77 coordinates: [ 0.137282290000000, 0.170082890000000, 0.169343870000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 78 coordinates: [ 0.637282290000000, 0.170082890000000, 0.169343870000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 79 coordinates: [ 0.137282290000000, 0.670082890000000, 0.169343870000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 80 coordinates: [ 0.637282290000000, 0.670082890000000, 0.169343870000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 81 coordinates: [ 0.387282290000000, 0.170082890000000, 0.580656130000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 82 coordinates: [ 0.887282290000000, 0.170082890000000, 0.580656130000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 83 coordinates: [ 0.387282290000000, 0.670082890000000, 0.580656130000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 84 coordinates: [ 0.887282290000000, 0.670082890000000, 0.580656130000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 85 coordinates: [ 0.079917110000000, 0.387282290000000, 0.330656130000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 86 coordinates: [ 0.579917110000000, 0.387282290000000, 0.330656130000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 87 coordinates: [ 0.079917110000000, 0.887282290000000, 0.330656130000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 88 coordinates: [ 0.579917110000000, 0.887282290000000, 0.330656130000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 89 coordinates: [ 0.420082890000000, 0.112717710000000, 0.330656130000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 90 coordinates: [ 0.920082890000000, 0.112717710000000, 0.330656130000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 91 coordinates: [ 0.420082890000000, 0.612717710000000, 0.330656130000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 92 coordinates: [ 0.920082890000000, 0.612717710000000, 0.330656130000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 93 coordinates: [ 0.112717710000000, 0.329917110000000, 0.580656130000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 94 coordinates: [ 0.612717710000000, 0.329917110000000, 0.580656130000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 95 coordinates: [ 0.112717710000000, 0.829917110000000, 0.580656130000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 96 coordinates: [ 0.612717710000000, 0.829917110000000, 0.580656130000000 ] mass: 18.998403 reduced_to: 61born_effective_charge:- # 1 (Bi) - [ 3.922250730000000, -0.039712790000000, 0.000000000000000 ] - [ 0.039712790000000, 3.922250730000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 5.121016700000000 ]- # 2 (Bi) - [ 3.922250730000000, -0.039712790000000, 0.000000000000000 ] - [ 0.039712790000000, 3.922250730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.121016700000000 ]- # 3 (Li) - [ 1.255387910000000, 0.012864520000000, -0.000000000000000 ] - [ -0.012864520000000, 1.255387910000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.983176200000000 ]- # 4 (Li) - [ 1.255387910000000, 0.012864520000000, -0.000000000000000 ] - [ -0.012864520000000, 1.255387910000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.983176200000000 ]- # 5 (F) - [ -1.081241850000000, 0.264323860000000, -0.224964470000000 ] - [ 0.250899730000000, -1.507577470000000, -0.696199950000000 ] - [ -0.195915700000000, -0.639397710000000, -1.526048220000000 ]- # 6 (F) - [ -1.507577470000000, -0.250899730000000, 0.696199950000000 ] - [ -0.264323860000000, -1.081241850000000, -0.224964470000000 ] - [ 0.639397710000000, -0.195915700000000, -1.526048220000000 ]- # 7 (F) - [ -1.507577470000000, -0.250899730000000, -0.696199950000000 ] - [ -0.264323860000000, -1.081241850000000, 0.224964470000000 ] - [ -0.639397710000000, 0.195915700000000, -1.526048220000000 ]- # 8 (F) - [ -1.081241850000000, 0.264323860000000, 0.224964470000000 ] - [ 0.250899730000000, -1.507577470000000, 0.696199950000000 ] - [ 0.195915700000000, 0.639397710000000, -1.526048220000000 ]- # 9 (F) - [ -1.081241850000000, 0.264323860000000, -0.224964470000000 ] - [ 0.250899730000000, -1.507577470000000, -0.696199950000000 ] - [ -0.195915700000000, -0.639397710000000, -1.526048220000000 ]- # 10 (F) - [ -1.507577470000000, -0.250899730000000, 0.696199950000000 ] - [ -0.264323860000000, -1.081241850000000, -0.224964470000000 ] - [ 0.639397710000000, -0.195915700000000, -1.526048220000000 ]- # 11 (F) - [ -1.507577470000000, -0.250899730000000, -0.696199950000000 ] - [ -0.264323860000000, -1.081241850000000, 0.224964470000000 ] - [ -0.639397710000000, 0.195915700000000, -1.526048220000000 ]- # 12 (F) - [ -1.081241850000000, 0.264323860000000, 0.224964470000000 ] - [ 0.250899730000000, -1.507577470000000, 0.696199950000000 ] - [ 0.195915700000000, 0.639397710000000, -1.526048220000000 ]dielectric_constant: - [ 2.810420310000000, -0.000000200000000, 0.000000000000000 ] - [ 0.000000200000000, 2.810420310000000, 0.000000000000000 ] - 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