# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a6dd201-3d36-4119-aa9b-61233e7029fa/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 LiYF4 / I4_1/a (88) / materials id 3700](https://mdr.nims.go.jp/datasets/fd62c4ae-53d7-41c4-a0cc-3151ea956729) ## 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: - [ -2.575859130000000, 2.575859140000000, 5.327569790000000 ] # a - [ 2.575859130000000, -2.575859140000000, 5.327569790000000 ] # b - [ 2.575859140000000, 2.575859130000000, -5.327569790000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: F # 3 coordinates: [ 0.137420570000000, 0.253308080000000, 0.553399250000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.334021320000000, 0.387420570000000, 0.384112490000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.050091170000000, 0.665978680000000, 0.053399250000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.746691920000000, 0.300091170000000, 0.884112490000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.415978680000000, 0.862579430000000, 0.115887510000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.612579430000000, 0.996691920000000, 0.946600750000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.699908830000000, 0.584021320000000, 0.446600750000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.003308080000000, 0.949908830000000, 0.615887510000000 ] mass: 18.998403 - symbol: Y # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 - symbol: Y # 12 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.000000000376787, 0.194109993518726, 0.093851421888178 ] # a* - [ 0.194109993518726, -0.000000000376787, 0.093851421888178 ] # b* - [ 0.194109993895512, 0.194109993141939, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.151718270000000, -0.000000010000000, 0.000000000000000 ] # a - [ 0.000000010000000, 5.151718270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.655139580000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: F # 5 coordinates: [ 0.834643380000000, 0.718755870000000, 0.418664700000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.718755870000000, 0.665356620000000, 0.668664700000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.834643380000000, 0.218755870000000, 0.831335300000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.718755870000000, 0.165356620000000, 0.581335300000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.281244130000000, 0.834643380000000, 0.581335300000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.165356620000000, 0.781244130000000, 0.831335300000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.165356620000000, 0.281244130000000, 0.418664700000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.281244130000000, 0.334643380000000, 0.668664700000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.334643380000000, 0.218755870000000, 0.918664700000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 14 coordinates: [ 0.218755870000000, 0.165356620000000, 0.168664700000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 15 coordinates: [ 0.334643380000000, 0.718755870000000, 0.331335300000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 16 coordinates: [ 0.218755870000000, 0.665356620000000, 0.081335300000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 17 coordinates: [ 0.781244130000000, 0.334643380000000, 0.081335300000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 18 coordinates: [ 0.665356620000000, 0.281244130000000, 0.331335300000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 19 coordinates: [ 0.665356620000000, 0.781244130000000, 0.918664700000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 20 coordinates: [ 0.781244130000000, 0.834643380000000, 0.168664700000000 ] mass: 18.998403 reduced_to: 12 - symbol: Y # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 22 - symbol: Y # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 22supercell: lattice: - [ 10.303436540000000, -0.000000020000000, 0.000000000000000 ] # a - [ 0.000000020000000, 10.303436540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.655139580000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: F # 17 coordinates: [ 0.417321690000000, 0.359377935000000, 0.418664700000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.917321690000000, 0.359377935000000, 0.418664700000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.417321690000000, 0.859377935000000, 0.418664700000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.917321690000000, 0.859377935000000, 0.418664700000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.359377935000000, 0.332678310000000, 0.668664700000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.859377935000000, 0.332678310000000, 0.668664700000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.359377935000000, 0.832678310000000, 0.668664700000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.859377935000000, 0.832678310000000, 0.668664700000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.417321690000000, 0.109377935000000, 0.831335300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.917321690000000, 0.109377935000000, 0.831335300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.417321690000000, 0.609377935000000, 0.831335300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.917321690000000, 0.609377935000000, 0.831335300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.359377935000000, 0.082678310000000, 0.581335300000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.859377935000000, 0.082678310000000, 0.581335300000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.359377935000000, 0.582678310000000, 0.581335300000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.859377935000000, 0.582678310000000, 0.581335300000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.140622065000000, 0.417321690000000, 0.581335300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.640622065000000, 0.417321690000000, 0.581335300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.140622065000000, 0.917321690000000, 0.581335300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.640622065000000, 0.917321690000000, 0.581335300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.082678310000000, 0.390622065000000, 0.831335300000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.582678310000000, 0.390622065000000, 0.831335300000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.082678310000000, 0.890622065000000, 0.831335300000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.582678310000000, 0.890622065000000, 0.831335300000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.082678310000000, 0.140622065000000, 0.418664700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.582678310000000, 0.140622065000000, 0.418664700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.082678310000000, 0.640622065000000, 0.418664700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.582678310000000, 0.640622065000000, 0.418664700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.140622065000000, 0.167321690000000, 0.668664700000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.640622065000000, 0.167321690000000, 0.668664700000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.140622065000000, 0.667321690000000, 0.668664700000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.640622065000000, 0.667321690000000, 0.668664700000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.167321690000000, 0.109377935000000, 0.918664700000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 50 coordinates: [ 0.667321690000000, 0.109377935000000, 0.918664700000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 51 coordinates: [ 0.167321690000000, 0.609377935000000, 0.918664700000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 52 coordinates: [ 0.667321690000000, 0.609377935000000, 0.918664700000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 53 coordinates: [ 0.109377935000000, 0.082678310000000, 0.168664700000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 54 coordinates: [ 0.609377935000000, 0.082678310000000, 0.168664700000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 55 coordinates: [ 0.109377935000000, 0.582678310000000, 0.168664700000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 56 coordinates: [ 0.609377935000000, 0.582678310000000, 0.168664700000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 57 coordinates: [ 0.167321690000000, 0.359377935000000, 0.331335300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 58 coordinates: [ 0.667321690000000, 0.359377935000000, 0.331335300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 59 coordinates: [ 0.167321690000000, 0.859377935000000, 0.331335300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 60 coordinates: [ 0.667321690000000, 0.859377935000000, 0.331335300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 61 coordinates: [ 0.109377935000000, 0.332678310000000, 0.081335300000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 62 coordinates: [ 0.609377935000000, 0.332678310000000, 0.081335300000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 63 coordinates: [ 0.109377935000000, 0.832678310000000, 0.081335300000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 64 coordinates: [ 0.609377935000000, 0.832678310000000, 0.081335300000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 65 coordinates: [ 0.390622065000000, 0.167321690000000, 0.081335300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 66 coordinates: [ 0.890622065000000, 0.167321690000000, 0.081335300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 67 coordinates: [ 0.390622065000000, 0.667321690000000, 0.081335300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 68 coordinates: [ 0.890622065000000, 0.667321690000000, 0.081335300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 69 coordinates: [ 0.332678310000000, 0.140622065000000, 0.331335300000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 70 coordinates: [ 0.832678310000000, 0.140622065000000, 0.331335300000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 71 coordinates: [ 0.332678310000000, 0.640622065000000, 0.331335300000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 72 coordinates: [ 0.832678310000000, 0.640622065000000, 0.331335300000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 73 coordinates: [ 0.332678310000000, 0.390622065000000, 0.918664700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 74 coordinates: [ 0.832678310000000, 0.390622065000000, 0.918664700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 75 coordinates: [ 0.332678310000000, 0.890622065000000, 0.918664700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 76 coordinates: [ 0.832678310000000, 0.890622065000000, 0.918664700000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 77 coordinates: [ 0.390622065000000, 0.417321690000000, 0.168664700000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 78 coordinates: [ 0.890622065000000, 0.417321690000000, 0.168664700000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 79 coordinates: [ 0.390622065000000, 0.917321690000000, 0.168664700000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 80 coordinates: [ 0.890622065000000, 0.917321690000000, 0.168664700000000 ] mass: 18.998403 reduced_to: 45 - symbol: Y # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 81 - symbol: Y # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 81 - symbol: Y # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 81 - symbol: Y # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 81 - symbol: Y # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 85 - symbol: Y # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 85 - symbol: Y # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 85 - symbol: Y # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 85 - symbol: Y # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 81 - symbol: Y # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 81 - symbol: Y # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 81 - symbol: Y # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 81 - symbol: Y # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 85 - symbol: Y # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 85 - symbol: Y # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 85 - symbol: Y # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 85born_effective_charge:- # 1 (Li) - [ 1.164726630000000, 0.008220590000000, 0.000000000000000 ] - [ -0.008220590000000, 1.164726630000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.981772480000000 ]- # 2 (Li) - [ 1.164726630000000, 0.008220590000000, 0.000000000000000 ] - [ -0.008220590000000, 1.164726630000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.981772480000000 ]- # 3 (F) - [ -1.256674120000000, -0.142971930000000, 0.380282370000000 ] - [ -0.148132950000000, -1.027870660000000, -0.144689200000000 ] - [ 0.350414690000000, -0.114514590000000, -1.217110550000000 ]- # 4 (F) - [ -1.027870660000000, 0.148132950000000, -0.144689200000000 ] - [ 0.142971930000000, -1.256674120000000, -0.380282370000000 ] - [ -0.114514590000000, -0.350414690000000, -1.217110550000000 ]- # 5 (F) - [ -1.256674120000000, -0.142971930000000, -0.380282370000000 ] - [ -0.148132950000000, -1.027870660000000, 0.144689200000000 ] - [ -0.350414690000000, 0.114514590000000, -1.217110550000000 ]- # 6 (F) - [ -1.027870660000000, 0.148132950000000, 0.144689200000000 ] - [ 0.142971930000000, -1.256674120000000, 0.380282370000000 ] - [ 0.114514590000000, 0.350414690000000, -1.217110550000000 ]- # 7 (F) - [ -1.027870660000000, 0.148132950000000, -0.144689200000000 ] - [ 0.142971930000000, -1.256674120000000, -0.380282370000000 ] - [ -0.114514590000000, -0.350414690000000, -1.217110550000000 ]- # 8 (F) - [ -1.256674120000000, -0.142971930000000, 0.380282370000000 ] - [ -0.148132950000000, -1.027870660000000, -0.144689200000000 ] - [ 0.350414690000000, -0.114514590000000, -1.217110550000000 ]- # 9 (F) - [ -1.256674120000000, -0.142971930000000, -0.380282370000000 ] - [ -0.148132950000000, -1.027870660000000, 0.144689200000000 ] - [ -0.350414690000000, 0.114514590000000, -1.217110550000000 ]- # 10 (F) - [ -1.027870660000000, 0.148132950000000, 0.144689200000000 ] - [ 0.142971930000000, -1.256674120000000, 0.380282370000000 ] - [ 0.114514590000000, 0.350414690000000, -1.217110550000000 ]- # 11 (Y) - [ 3.404362930000000, -0.018542630000000, -0.000000000000000 ] - [ 0.018542630000000, 3.404362930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.886669720000000 ]- # 12 (Y) - [ 3.404362930000000, -0.018542630000000, -0.000000000000000 ] - [ 0.018542630000000, 3.404362930000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.886669720000000 ]dielectric_constant: - [ 2.331061290000000, -0.000000170000000, 0.000000000000000 ] - [ 0.000000170000000, 2.331061290000000, 0.000000000000000 ] - 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