# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bb9e8352-83f6-4742-8941-62b06b434b58/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 CsCuF4 / I4/mcm (140) / materials id 540921](https://mdr.nims.go.jp/datasets/2e4918e8-a51e-4e75-b1c7-60e0a5097cde) ## 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: - [ -3.118377985000000, 3.118377985000000, 5.974373965000000 ] # a - [ 3.118377985000000, -3.118377985000000, 5.974373965000000 ] # b - [ 3.118377985000000, 3.118377985000000, -5.974373965000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: F # 5 coordinates: [ 0.754713470000000, 0.254713470000000, 0.216821280000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.537892190000000, 0.754713470000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.254713470000000, 0.037892190000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.462107810000000, 0.245286530000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.745286530000000, 0.962107810000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.962107810000000, 0.462107810000000, 0.216821280000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.245286530000000, 0.745286530000000, 0.783178720000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.037892190000000, 0.537892190000000, 0.783178720000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.160339767149812, 0.083690777130655 ] # a* - [ 0.160339767149812, 0.000000000000000, 0.083690777130655 ] # b* - [ 0.160339767149812, 0.160339767149812, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.236755970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.236755970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.948747930000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: F # 9 coordinates: [ 0.358410640000000, 0.858410640000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.858410640000000, 0.641589360000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.141589360000000, 0.358410640000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.641589360000000, 0.858410640000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.358410640000000, 0.141589360000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.858410640000000, 0.358410640000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.141589360000000, 0.641589360000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.641589360000000, 0.141589360000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.858410640000000, 0.358410640000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 18 coordinates: [ 0.358410640000000, 0.141589360000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 19 coordinates: [ 0.641589360000000, 0.858410640000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 20 coordinates: [ 0.141589360000000, 0.358410640000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 21 coordinates: [ 0.858410640000000, 0.641589360000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 22 coordinates: [ 0.358410640000000, 0.858410640000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 23 coordinates: [ 0.641589360000000, 0.141589360000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 24 coordinates: [ 0.141589360000000, 0.641589360000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 16supercell: lattice: - [ 12.473511940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.473511940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.948747930000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cu # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: F # 33 coordinates: [ 0.179205320000000, 0.429205320000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.679205320000000, 0.429205320000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.179205320000000, 0.929205320000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.679205320000000, 0.929205320000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.429205320000000, 0.320794680000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.929205320000000, 0.320794680000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.429205320000000, 0.820794680000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.929205320000000, 0.820794680000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.070794680000000, 0.179205320000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.570794680000000, 0.179205320000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.070794680000000, 0.679205320000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.570794680000000, 0.679205320000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.320794680000000, 0.429205320000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.820794680000000, 0.429205320000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.320794680000000, 0.929205320000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.820794680000000, 0.929205320000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.179205320000000, 0.070794680000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.679205320000000, 0.070794680000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.179205320000000, 0.570794680000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.679205320000000, 0.570794680000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.429205320000000, 0.179205320000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.929205320000000, 0.179205320000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.429205320000000, 0.679205320000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.929205320000000, 0.679205320000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.070794680000000, 0.320794680000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.570794680000000, 0.320794680000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.070794680000000, 0.820794680000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.570794680000000, 0.820794680000000, 0.603697170000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.320794680000000, 0.070794680000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.820794680000000, 0.070794680000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.320794680000000, 0.570794680000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.820794680000000, 0.570794680000000, 0.896302830000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.429205320000000, 0.179205320000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 66 coordinates: [ 0.929205320000000, 0.179205320000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 67 coordinates: [ 0.429205320000000, 0.679205320000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 68 coordinates: [ 0.929205320000000, 0.679205320000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 69 coordinates: [ 0.179205320000000, 0.070794680000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 70 coordinates: [ 0.679205320000000, 0.070794680000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 71 coordinates: [ 0.179205320000000, 0.570794680000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 72 coordinates: [ 0.679205320000000, 0.570794680000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 73 coordinates: [ 0.320794680000000, 0.429205320000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 74 coordinates: [ 0.820794680000000, 0.429205320000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 75 coordinates: [ 0.320794680000000, 0.929205320000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 76 coordinates: [ 0.820794680000000, 0.929205320000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 77 coordinates: [ 0.070794680000000, 0.179205320000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 78 coordinates: [ 0.570794680000000, 0.179205320000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 79 coordinates: [ 0.070794680000000, 0.679205320000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 80 coordinates: [ 0.570794680000000, 0.679205320000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 81 coordinates: [ 0.429205320000000, 0.320794680000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 82 coordinates: [ 0.929205320000000, 0.320794680000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 83 coordinates: [ 0.429205320000000, 0.820794680000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 84 coordinates: [ 0.929205320000000, 0.820794680000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 85 coordinates: [ 0.179205320000000, 0.429205320000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 86 coordinates: [ 0.679205320000000, 0.429205320000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 87 coordinates: [ 0.179205320000000, 0.929205320000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 88 coordinates: [ 0.679205320000000, 0.929205320000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 89 coordinates: [ 0.320794680000000, 0.070794680000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 90 coordinates: [ 0.820794680000000, 0.070794680000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 91 coordinates: [ 0.320794680000000, 0.570794680000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 92 coordinates: [ 0.820794680000000, 0.570794680000000, 0.103697170000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 93 coordinates: [ 0.070794680000000, 0.320794680000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 94 coordinates: [ 0.570794680000000, 0.320794680000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 95 coordinates: [ 0.070794680000000, 0.820794680000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 96 coordinates: [ 0.570794680000000, 0.820794680000000, 0.396302830000000 ] mass: 18.998403 reduced_to: 61born_effective_charge:- # 1 (Cs) - [ 1.320023210000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.320023210000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.618129510000000 ]- # 2 (Cs) - [ 1.320023210000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.320023210000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.618129510000000 ]- # 3 (Cu) - [ 1.494113650000000, 0.507733260000000, -0.000000000000000 ] - [ 0.507733260000000, 1.494113650000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.925933770000000 ]- # 4 (Cu) - [ 1.494113650000000, -0.507733260000000, -0.000000000000000 ] - [ -0.507733260000000, 1.494113650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.925933770000000 ]- # 5 (F) - [ -0.703534210000000, -0.126368950000000, -0.393336940000000 ] - [ -0.126368950000000, -0.703534220000000, -0.393336940000000 ] - [ -0.392841680000000, -0.392841680000000, -0.886015820000000 ]- # 6 (F) - [ -0.703534220000000, 0.126368950000000, -0.393336940000000 ] - [ 0.126368950000000, -0.703534210000000, 0.393336940000000 ] - [ -0.392841680000000, 0.392841680000000, -0.886015820000000 ]- # 7 (F) - [ -0.703534220000000, 0.126368950000000, 0.393336940000000 ] - [ 0.126368950000000, -0.703534210000000, -0.393336940000000 ] - [ 0.392841680000000, -0.392841680000000, -0.886015820000000 ]- # 8 (F) - [ -0.703534220000000, 0.126368950000000, -0.393336940000000 ] - [ 0.126368950000000, -0.703534210000000, 0.393336940000000 ] - [ -0.392841680000000, 0.392841680000000, -0.886015820000000 ]- # 9 (F) - [ -0.703534220000000, 0.126368950000000, 0.393336940000000 ] - [ 0.126368950000000, -0.703534210000000, -0.393336940000000 ] - [ 0.392841680000000, -0.392841680000000, -0.886015820000000 ]- # 10 (F) - [ -0.703534210000000, -0.126368950000000, 0.393336940000000 ] - [ -0.126368950000000, -0.703534220000000, 0.393336940000000 ] - [ 0.392841680000000, 0.392841680000000, -0.886015820000000 ]- # 11 (F) - [ -0.703534210000000, -0.126368950000000, -0.393336940000000 ] - [ -0.126368950000000, -0.703534220000000, -0.393336940000000 ] - [ -0.392841680000000, -0.392841680000000, -0.886015820000000 ]- # 12 (F) - [ -0.703534210000000, -0.126368950000000, 0.393336940000000 ] - [ -0.126368950000000, -0.703534220000000, 0.393336940000000 ] - [ 0.392841680000000, 0.392841680000000, -0.886015820000000 ]dielectric_constant: - [ 2.380745230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.380745230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.765289600000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0249214700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016303200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004136600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004379800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011484600000000, 0.0020277200000000, 0.0000384700000000 ] - [ 0.0011472800000000, -0.0020111200000000, 0.0000361300000000 ] - [ 0.0011484600000000, -0.0020277200000000, -0.0000384700000000 ] - [ 0.0011472800000000, 0.0020111200000000, -0.0000361300000000 ] - [ 0.0000194200000000, 0.0003471800000000, 0.0000497100000000 ] - [ 0.0000217800000000, -0.0003458700000000, 0.0000498900000000 ] - [ 0.0000194200000000, -0.0003471800000000, -0.0000497100000000 ] - [ 0.0000217800000000, 0.0003458700000000, -0.0000498900000000 ] - [ -0.0009454600000000, 0.0000000000000000, 0.0000000000000000 ] - 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