# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6b921463-1ef3-4243-9dff-f7188c38c9f4/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 CuI / P3m1 (156) / materials id 570136](https://mdr.nims.go.jp/datasets/69304e5f-ce4a-4353-8243-b92f1920002b) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.052741299999999, 0.000000000000000, 0.000000000000000 ] # a - [ -2.026370650000000, 3.509776910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.312475849999998 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781377060000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.051692690000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.448204330000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.114507680000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.718567260000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.385495350000000 ] mass: 63.546000 - symbol: I # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.328012860000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.661197150000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.171985080000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.505728570000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.838868180000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.994333760000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.246746566330301, 0.142459196929414, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.284918393858828, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.046920874282187 ] # c*unit_cell: lattice: - [ 4.052741300000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.026370650000000, 3.509776910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.312475849999998 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781377060000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.051692690000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.448204330000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.114507680000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.718567260000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.385495350000000 ] mass: 63.546000 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.328012860000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.661197150000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.171985080000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.505728570000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.838868180000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.994333760000000 ] mass: 126.904470 reduced_to: 12supercell: lattice: - [ 12.158223899999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.079111950000000, 10.529330730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.312475849999998 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781377060000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.781377060000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.781377060000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.781377060000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.781377060000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.781377060000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.781377060000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.781377060000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.781377060000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.051692690000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.051692690000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.051692690000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.051692690000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.051692690000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.051692690000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.051692690000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.051692690000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.051692690000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.448204330000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.448204330000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.448204330000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.448204330000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.448204330000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.448204330000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.448204330000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.448204330000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.448204330000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.114507680000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.114507680000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.114507680000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.114507680000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.114507680000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.114507680000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.114507680000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.114507680000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.114507680000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.718567260000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.718567260000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.718567260000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.718567260000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.718567260000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.718567260000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.718567260000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.718567260000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.718567260000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.385495350000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.385495350000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.385495350000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.385495350000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.385495350000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.385495350000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.385495350000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.385495350000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.385495350000000 ] mass: 63.546000 reduced_to: 46 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.328012860000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.328012860000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.328012860000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.328012860000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.328012860000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.328012860000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.328012860000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.328012860000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.328012860000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.661197150000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.661197150000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.661197150000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.661197150000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.661197150000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.661197150000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.661197150000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.661197150000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.661197150000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.171985080000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.171985080000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.171985080000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.171985080000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.171985080000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.171985080000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.171985080000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.171985080000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.171985080000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.505728570000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.505728570000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.505728570000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.505728570000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.505728570000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.505728570000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.505728570000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.505728570000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.505728570000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.838868180000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.838868180000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.838868180000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.838868180000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.838868180000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.838868180000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.838868180000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.838868180000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.838868180000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.994333760000000 ] mass: 126.904470 reduced_to: 100 - symbol: I # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.994333760000000 ] mass: 126.904470 reduced_to: 100 - symbol: I # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.994333760000000 ] mass: 126.904470 reduced_to: 100 - symbol: I # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.994333760000000 ] mass: 126.904470 reduced_to: 100 - symbol: I # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.994333760000000 ] mass: 126.904470 reduced_to: 100 - symbol: I # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.994333760000000 ] mass: 126.904470 reduced_to: 100 - symbol: I # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.994333760000000 ] mass: 126.904470 reduced_to: 100 - symbol: I # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.994333760000000 ] mass: 126.904470 reduced_to: 100 - symbol: I # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.994333760000000 ] mass: 126.904470 reduced_to: 100born_effective_charge:- # 1 (Cu) - [ 1.064585500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.064585500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.722492030000000 ]- # 2 (Cu) - [ 1.079607440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.079607440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.761207260000000 ]- # 3 (Cu) - [ 1.059349220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.059349220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.724431550000000 ]- # 4 (Cu) - [ 1.061037770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.061037770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.744824190000000 ]- # 5 (Cu) - [ 1.076883900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.076883900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.748419550000000 ]- # 6 (Cu) - [ 1.053330950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.053330950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.731406820000000 ]- # 7 (I) - [ -1.055573000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.055573000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.732858470000000 ]- # 8 (I) - [ -1.076144890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.076144890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.726771950000000 ]- # 9 (I) - [ -1.063820280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.063820280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.752802480000000 ]- # 10 (I) - [ -1.059179400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.059179400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.750354930000000 ]- # 11 (I) - [ -1.066770570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.066770570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.743931460000000 ]- # 12 (I) - [ -1.073306610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.073306610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.726062120000000 ]dielectric_constant: - [ 6.771742700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.771742700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.991001140000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0244652600000000, -0.0005005300000000, -0.0003670000000000 ] - 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