# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/10c9ef7e-0469-4a63-a3ca-5128b274e58c/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 LiScF4 / I4_1/a (88) / materials id 559598](https://mdr.nims.go.jp/datasets/2b794de9-56ec-484f-922b-f0c08ecf98d0) ## 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: - [ -2.487349780000000, 2.487349780000000, 5.006889570000000 ] # a - [ 2.487349780000000, -2.487349780000000, 5.006889570000000 ] # b - [ 2.487349780000000, 2.487349780000000, -5.006889570000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Sc # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Sc # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: F # 5 coordinates: [ 0.257087500000000, 0.368919200000000, 0.464967540000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.903951660000000, 0.792119960000000, 0.535032460000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.118919200000000, 0.153951660000000, 0.611831700000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.631080800000000, 0.096048340000000, 0.888168300000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.207880040000000, 0.742912500000000, 0.111831700000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.846048340000000, 0.457880040000000, 0.964967540000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.542119960000000, 0.507087500000000, 0.388168300000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.492912500000000, 0.881080800000000, 0.035032460000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.201017164542093, 0.099862398203442 ] # a* - [ 0.201017164542093, 0.000000000000000, 0.099862398203442 ] # b* - [ 0.201017164542093, 0.201017164542093, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.974699560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.974699560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.013779140000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Sc # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 6 - symbol: Sc # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 6 - symbol: F # 9 coordinates: [ 0.788399620000000, 0.676567920000000, 0.580519580000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.211600380000000, 0.323432080000000, 0.580519580000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.323432080000000, 0.288399620000000, 0.830519580000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.676567920000000, 0.211600380000000, 0.419480420000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.323432080000000, 0.788399620000000, 0.419480420000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.788399620000000, 0.176567920000000, 0.669480420000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.676567920000000, 0.711600380000000, 0.830519580000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.211600380000000, 0.823432080000000, 0.669480420000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.288399620000000, 0.176567920000000, 0.080519580000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 18 coordinates: [ 0.711600380000000, 0.823432080000000, 0.080519580000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 19 coordinates: [ 0.823432080000000, 0.788399620000000, 0.330519580000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 20 coordinates: [ 0.176567920000000, 0.711600380000000, 0.919480420000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 21 coordinates: [ 0.823432080000000, 0.288399620000000, 0.919480420000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 22 coordinates: [ 0.288399620000000, 0.676567920000000, 0.169480420000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 23 coordinates: [ 0.176567920000000, 0.211600380000000, 0.330519580000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 24 coordinates: [ 0.711600380000000, 0.323432080000000, 0.169480420000000 ] mass: 18.998403 reduced_to: 16supercell: lattice: - [ 9.949399120000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.949399120000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.013779140000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Sc # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: F # 33 coordinates: [ 0.394199810000000, 0.338283960000000, 0.580519580000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.894199810000000, 0.338283960000000, 0.580519580000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.394199810000000, 0.838283960000000, 0.580519580000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.894199810000000, 0.838283960000000, 0.580519580000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.105800190000000, 0.161716040000000, 0.580519580000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.605800190000000, 0.161716040000000, 0.580519580000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.105800190000000, 0.661716040000000, 0.580519580000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.605800190000000, 0.661716040000000, 0.580519580000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.161716040000000, 0.144199810000000, 0.830519580000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.661716040000000, 0.144199810000000, 0.830519580000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.161716040000000, 0.644199810000000, 0.830519580000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.661716040000000, 0.644199810000000, 0.830519580000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.338283960000000, 0.105800190000000, 0.419480420000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.838283960000000, 0.105800190000000, 0.419480420000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.338283960000000, 0.605800190000000, 0.419480420000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.838283960000000, 0.605800190000000, 0.419480420000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.161716040000000, 0.394199810000000, 0.419480420000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.661716040000000, 0.394199810000000, 0.419480420000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.161716040000000, 0.894199810000000, 0.419480420000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.661716040000000, 0.894199810000000, 0.419480420000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.394199810000000, 0.088283960000000, 0.669480420000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.894199810000000, 0.088283960000000, 0.669480420000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.394199810000000, 0.588283960000000, 0.669480420000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.894199810000000, 0.588283960000000, 0.669480420000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.338283960000000, 0.355800190000000, 0.830519580000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.838283960000000, 0.355800190000000, 0.830519580000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.338283960000000, 0.855800190000000, 0.830519580000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.838283960000000, 0.855800190000000, 0.830519580000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.105800190000000, 0.411716040000000, 0.669480420000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.605800190000000, 0.411716040000000, 0.669480420000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.105800190000000, 0.911716040000000, 0.669480420000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.605800190000000, 0.911716040000000, 0.669480420000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.144199810000000, 0.088283960000000, 0.080519580000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 66 coordinates: [ 0.644199810000000, 0.088283960000000, 0.080519580000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 67 coordinates: [ 0.144199810000000, 0.588283960000000, 0.080519580000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 68 coordinates: [ 0.644199810000000, 0.588283960000000, 0.080519580000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 69 coordinates: [ 0.355800190000000, 0.411716040000000, 0.080519580000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 70 coordinates: [ 0.855800190000000, 0.411716040000000, 0.080519580000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 71 coordinates: [ 0.355800190000000, 0.911716040000000, 0.080519580000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 72 coordinates: [ 0.855800190000000, 0.911716040000000, 0.080519580000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 73 coordinates: [ 0.411716040000000, 0.394199810000000, 0.330519580000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 74 coordinates: [ 0.911716040000000, 0.394199810000000, 0.330519580000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 75 coordinates: [ 0.411716040000000, 0.894199810000000, 0.330519580000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 76 coordinates: [ 0.911716040000000, 0.894199810000000, 0.330519580000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 77 coordinates: [ 0.088283960000000, 0.355800190000000, 0.919480420000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 78 coordinates: [ 0.588283960000000, 0.355800190000000, 0.919480420000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 79 coordinates: [ 0.088283960000000, 0.855800190000000, 0.919480420000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 80 coordinates: [ 0.588283960000000, 0.855800190000000, 0.919480420000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 81 coordinates: [ 0.411716040000000, 0.144199810000000, 0.919480420000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 82 coordinates: [ 0.911716040000000, 0.144199810000000, 0.919480420000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 83 coordinates: [ 0.411716040000000, 0.644199810000000, 0.919480420000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 84 coordinates: [ 0.911716040000000, 0.644199810000000, 0.919480420000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 85 coordinates: [ 0.144199810000000, 0.338283960000000, 0.169480420000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 86 coordinates: [ 0.644199810000000, 0.338283960000000, 0.169480420000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 87 coordinates: [ 0.144199810000000, 0.838283960000000, 0.169480420000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 88 coordinates: [ 0.644199810000000, 0.838283960000000, 0.169480420000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 89 coordinates: [ 0.088283960000000, 0.105800190000000, 0.330519580000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 90 coordinates: [ 0.588283960000000, 0.105800190000000, 0.330519580000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 91 coordinates: [ 0.088283960000000, 0.605800190000000, 0.330519580000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 92 coordinates: [ 0.588283960000000, 0.605800190000000, 0.330519580000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 93 coordinates: [ 0.355800190000000, 0.161716040000000, 0.169480420000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 94 coordinates: [ 0.855800190000000, 0.161716040000000, 0.169480420000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 95 coordinates: [ 0.355800190000000, 0.661716040000000, 0.169480420000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 96 coordinates: [ 0.855800190000000, 0.661716040000000, 0.169480420000000 ] mass: 18.998403 reduced_to: 61born_effective_charge:- # 1 (Li) - [ 1.190372850000000, -0.021044600000000, 0.000000000000000 ] - [ 0.021044600000000, 1.190372850000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.972476820000000 ]- # 2 (Li) - [ 1.190372850000000, -0.021044600000000, 0.000000000000000 ] - [ 0.021044600000000, 1.190372850000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.972476820000000 ]- # 3 (Sc) - [ 3.453430520000000, 0.033222690000000, -0.000000000000000 ] - [ -0.033222690000000, 3.453430520000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.884383310000000 ]- # 4 (Sc) - [ 3.453430520000000, 0.033222690000000, -0.000000000000000 ] - [ -0.033222690000000, 3.453430520000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.884383310000000 ]- # 5 (F) - [ -1.005218410000000, -0.164826710000000, -0.127633430000000 ] - [ -0.158737670000000, -1.316683280000000, 0.450496640000000 ] - [ -0.077442380000000, 0.407981430000000, -1.214215030000000 ]- # 6 (F) - [ -1.005218410000000, -0.164826710000000, 0.127633430000000 ] - [ -0.158737670000000, -1.316683280000000, -0.450496640000000 ] - [ 0.077442380000000, -0.407981430000000, -1.214215030000000 ]- # 7 (F) - [ -1.316683280000000, 0.158737670000000, -0.450496640000000 ] - [ 0.164826710000000, -1.005218410000000, -0.127633430000000 ] - [ -0.407981430000000, -0.077442380000000, -1.214215030000000 ]- # 8 (F) - [ -1.316683280000000, 0.158737670000000, -0.450496640000000 ] - [ 0.164826710000000, -1.005218410000000, -0.127633430000000 ] - [ -0.407981430000000, -0.077442380000000, -1.214215030000000 ]- # 9 (F) - [ -1.316683280000000, 0.158737670000000, 0.450496640000000 ] - [ 0.164826710000000, -1.005218410000000, 0.127633430000000 ] - [ 0.407981430000000, 0.077442380000000, -1.214215030000000 ]- # 10 (F) - [ -1.005218410000000, -0.164826710000000, 0.127633430000000 ] - [ -0.158737670000000, -1.316683280000000, -0.450496640000000 ] - [ 0.077442380000000, -0.407981430000000, -1.214215030000000 ]- # 11 (F) - [ -1.316683280000000, 0.158737670000000, 0.450496640000000 ] - [ 0.164826710000000, -1.005218410000000, 0.127633430000000 ] - [ 0.407981430000000, 0.077442380000000, -1.214215030000000 ]- # 12 (F) - [ -1.005218410000000, -0.164826710000000, -0.127633430000000 ] - [ -0.158737670000000, -1.316683280000000, 0.450496640000000 ] - [ -0.077442380000000, 0.407981430000000, -1.214215030000000 ]dielectric_constant: - [ 2.547095530000000, 0.000000120000000, 0.000000000000000 ] - [ -0.000000120000000, 2.547095530000000, 0.000000000000000 ] - 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