# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fd61c0d4-f863-4200-bcc4-5ec8df48812b/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 Ca(HoS2)2 / I-42d (122) / materials id 34011](https://mdr.nims.go.jp/datasets/bc7f7b5b-ff1b-468e-828a-18c6885265c1) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"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: - [ -4.107988870000000, 4.107988870000000, 4.109417435000000 ] # a - [ 4.107988870000000, -4.107988870000000, 4.109417435000000 ] # b - [ 4.107988870000000, 4.107988870000000, -4.109417435000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ho # 3 coordinates: [ 0.502398660000000, 0.125000000000000, 0.877398660000000 ] mass: 164.930320 - symbol: Ho # 4 coordinates: [ 0.375000000000000, 0.497601340000000, 0.622601340000000 ] mass: 164.930320 - symbol: Ho # 5 coordinates: [ 0.247601340000000, 0.625000000000000, 0.122601340000000 ] mass: 164.930320 - symbol: Ho # 6 coordinates: [ 0.875000000000000, 0.752398660000000, 0.377398660000000 ] mass: 164.930320 - symbol: S # 7 coordinates: [ 0.618131990000000, 0.868083740000000, 0.102085030000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.618083740000000, 0.868131990000000, 0.602085030000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.483953040000000, 0.381868010000000, 0.249951750000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.131916260000000, 0.234001290000000, 0.750048250000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.266046960000000, 0.015998710000000, 0.397914970000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.131868010000000, 0.733953040000000, 0.749951750000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.984001290000000, 0.381916260000000, 0.250048250000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.765998710000000, 0.516046960000000, 0.897914970000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.121714059074362, 0.121671747372630 ] # a* - [ 0.121714059074362, 0.000000000000000, 0.121671747372630 ] # b* - [ 0.121714059074362, 0.121714059074362, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.215977740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.215977740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.218834870000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ho # 5 coordinates: [ 0.250000000000000, 0.627398660000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.872601340000000, 0.750000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 6 - symbol: Ho # 7 coordinates: [ 0.250000000000000, 0.872601340000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 7 - symbol: Ho # 8 coordinates: [ 0.127398660000000, 0.250000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 8 - symbol: Ho # 9 coordinates: [ 0.750000000000000, 0.127398660000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 10 coordinates: [ 0.372601340000000, 0.250000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 6 - symbol: Ho # 11 coordinates: [ 0.750000000000000, 0.372601340000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 7 - symbol: Ho # 12 coordinates: [ 0.627398660000000, 0.750000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 8 - symbol: S # 13 coordinates: [ 0.176018390000000, 0.926066640000000, 0.692065350000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.926066640000000, 0.676018390000000, 0.942065350000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.073933360000000, 0.176018390000000, 0.307934650000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.426066640000000, 0.323981610000000, 0.807934650000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.073933360000000, 0.323981610000000, 0.942065350000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.176018390000000, 0.573933360000000, 0.557934650000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.823981610000000, 0.426066640000000, 0.557934650000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.323981610000000, 0.573933360000000, 0.192065350000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.676018390000000, 0.426066640000000, 0.192065350000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.426066640000000, 0.176018390000000, 0.442065350000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.573933360000000, 0.676018390000000, 0.807934650000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.926066640000000, 0.823981610000000, 0.307934650000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 25 coordinates: [ 0.573933360000000, 0.823981610000000, 0.442065350000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.676018390000000, 0.073933360000000, 0.057934650000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.323981610000000, 0.926066640000000, 0.057934650000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.823981610000000, 0.073933360000000, 0.692065350000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 16.431955479999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.431955479999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.218834870000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ho # 17 coordinates: [ 0.125000000000000, 0.313699330000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 18 coordinates: [ 0.625000000000000, 0.313699330000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 19 coordinates: [ 0.125000000000000, 0.813699330000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 20 coordinates: [ 0.625000000000000, 0.813699330000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 17 - symbol: Ho # 21 coordinates: [ 0.436300670000000, 0.375000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 21 - symbol: Ho # 22 coordinates: [ 0.936300670000000, 0.375000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 21 - symbol: Ho # 23 coordinates: [ 0.436300670000000, 0.875000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 21 - symbol: Ho # 24 coordinates: [ 0.936300670000000, 0.875000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 21 - symbol: Ho # 25 coordinates: [ 0.125000000000000, 0.436300670000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 26 coordinates: [ 0.625000000000000, 0.436300670000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 27 coordinates: [ 0.125000000000000, 0.936300670000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 28 coordinates: [ 0.625000000000000, 0.936300670000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 29 coordinates: [ 0.063699330000000, 0.125000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 29 - symbol: Ho # 30 coordinates: [ 0.563699330000000, 0.125000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 29 - symbol: Ho # 31 coordinates: [ 0.063699330000000, 0.625000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 29 - symbol: Ho # 32 coordinates: [ 0.563699330000000, 0.625000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 29 - 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symbol: Ho # 42 coordinates: [ 0.875000000000000, 0.186300670000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 43 coordinates: [ 0.375000000000000, 0.686300670000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 44 coordinates: [ 0.875000000000000, 0.686300670000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 25 - symbol: Ho # 45 coordinates: [ 0.313699330000000, 0.375000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 29 - symbol: Ho # 46 coordinates: [ 0.813699330000000, 0.375000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 29 - symbol: Ho # 47 coordinates: [ 0.313699330000000, 0.875000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 29 - symbol: Ho # 48 coordinates: [ 0.813699330000000, 0.875000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 29 - symbol: S # 49 coordinates: [ 0.088009195000000, 0.463033320000000, 0.692065350000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.588009195000000, 0.463033320000000, 0.692065350000000 ] mass: 32.065000 reduced_to: 49 - 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symbol: S # 96 coordinates: [ 0.963033320000000, 0.911990805000000, 0.307934650000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 97 coordinates: [ 0.286966680000000, 0.411990805000000, 0.442065350000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.786966680000000, 0.411990805000000, 0.442065350000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.286966680000000, 0.911990805000000, 0.442065350000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 100 coordinates: [ 0.786966680000000, 0.911990805000000, 0.442065350000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 101 coordinates: [ 0.338009195000000, 0.036966680000000, 0.057934650000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 102 coordinates: [ 0.838009195000000, 0.036966680000000, 0.057934650000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 103 coordinates: [ 0.338009195000000, 0.536966680000000, 0.057934650000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 104 coordinates: [ 0.838009195000000, 0.536966680000000, 0.057934650000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 105 coordinates: [ 0.161990805000000, 0.463033320000000, 0.057934650000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.661990805000000, 0.463033320000000, 0.057934650000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.161990805000000, 0.963033320000000, 0.057934650000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.661990805000000, 0.963033320000000, 0.057934650000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.411990805000000, 0.036966680000000, 0.692065350000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 110 coordinates: [ 0.911990805000000, 0.036966680000000, 0.692065350000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 111 coordinates: [ 0.411990805000000, 0.536966680000000, 0.692065350000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 112 coordinates: [ 0.911990805000000, 0.536966680000000, 0.692065350000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Ca) - 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