# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/27e91c4f-4f59-4e5c-aa2d-7c21f9fb9045/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(HO)2 / C2 (5) / materials id 626644](https://mdr.nims.go.jp/datasets/5b9a8d57-0582-41cf-8eab-46698beb0ff2) ## 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: "C2" number: 5 Hall_symbol: "C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.113301855000000, -1.743860325000000, -0.088390600000000 ] # a - [ 3.113301855000000, 1.743860325000000, -0.088390600000000 ] # b - [ -0.587045900000000, 0.000000000000000, 4.584620580000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.985845500000000, 0.014154500000000, 0.000000000000000 ] mass: 40.078000 - symbol: H # 2 coordinates: [ 0.133566570000000, 0.420889350000000, 0.557022170000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.579110650000000, 0.866433430000000, 0.442977830000000 ] mass: 1.007940 - symbol: O # 4 coordinates: [ 0.298121520000000, 0.298048220000000, 0.744886780000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.701951780000000, 0.701878480000000, 0.255113220000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.161187177172351, -0.286720210805874, 0.020639498916092 ] # a* - [ 0.161187177172351, 0.286720210805874, 0.020639498916092 ] # b* - [ 0.006215315336987, 0.000000000000000, 0.218916409302029 ] # c*unit_cell: lattice: - [ 6.226603710000000, 0.000000000000000, -0.176781200000000 ] # a - [ 0.000000000000000, 3.487720650000000, 0.000000000000000 ] # b - [ -0.587045900000000, 0.000000000000000, 4.584620580000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.514154500000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.014154500000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.277227960000000, 0.143661390000000, 0.557022170000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.222772040000000, 0.643661390000000, 0.442977830000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.777227960000000, 0.643661390000000, 0.557022170000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 6 coordinates: [ 0.722772040000000, 0.143661390000000, 0.442977830000000 ] mass: 1.007940 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.298084870000000, 0.999963350000000, 0.744886780000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.201915130000000, 0.499963350000000, 0.255113220000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.798084870000000, 0.499963350000000, 0.744886780000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.701915130000000, 0.999963350000000, 0.255113220000000 ] mass: 15.999400 reduced_to: 8supercell: lattice: - [ 12.453207420000000, 0.000000000000000, -0.353562400000000 ] # a - [ 0.000000000000000, 10.463161950000000, 0.000000000000000 ] # b - [ -1.174091800000000, 0.000000000000000, 9.169241160000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.250000000000000, 0.171384833333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.750000000000000, 0.171384833333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.250000000000000, 0.504718166666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.750000000000000, 0.504718166666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.250000000000000, 0.838051500000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.750000000000000, 0.838051500000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.250000000000000, 0.171384833333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.750000000000000, 0.171384833333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.250000000000000, 0.504718166666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.750000000000000, 0.504718166666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.250000000000000, 0.838051500000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.750000000000000, 0.838051500000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.004718166666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.004718166666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.338051500000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.338051500000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 17 coordinates: [ 0.000000000000000, 0.671384833333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 18 coordinates: [ 0.500000000000000, 0.671384833333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 19 coordinates: [ 0.000000000000000, 0.004718166666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 20 coordinates: [ 0.500000000000000, 0.004718166666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 21 coordinates: [ 0.000000000000000, 0.338051500000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 22 coordinates: [ 0.500000000000000, 0.338051500000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 23 coordinates: [ 0.000000000000000, 0.671384833333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 24 coordinates: [ 0.500000000000000, 0.671384833333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: H # 25 coordinates: [ 0.138613980000000, 0.047887130000000, 0.278511085000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.638613980000000, 0.047887130000000, 0.278511085000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.138613980000000, 0.381220463333333, 0.278511085000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.638613980000000, 0.381220463333333, 0.278511085000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.138613980000000, 0.714553796666667, 0.278511085000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.638613980000000, 0.714553796666667, 0.278511085000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.138613980000000, 0.047887130000000, 0.778511085000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.638613980000000, 0.047887130000000, 0.778511085000000 ] mass: 1.007940 reduced_to: 25 - 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symbol: O # 87 coordinates: [ 0.100957565000000, 0.499987783333333, 0.127556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.600957565000000, 0.499987783333333, 0.127556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.100957565000000, 0.833321116666667, 0.127556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.600957565000000, 0.833321116666667, 0.127556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.100957565000000, 0.166654450000000, 0.627556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 92 coordinates: [ 0.600957565000000, 0.166654450000000, 0.627556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 93 coordinates: [ 0.100957565000000, 0.499987783333333, 0.627556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 94 coordinates: [ 0.600957565000000, 0.499987783333333, 0.627556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 95 coordinates: [ 0.100957565000000, 0.833321116666667, 0.627556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 96 coordinates: [ 0.600957565000000, 0.833321116666667, 0.627556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 97 coordinates: [ 0.399042435000000, 0.166654450000000, 0.372443390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 98 coordinates: [ 0.899042435000000, 0.166654450000000, 0.372443390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 99 coordinates: [ 0.399042435000000, 0.499987783333333, 0.372443390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 100 coordinates: [ 0.899042435000000, 0.499987783333333, 0.372443390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 101 coordinates: [ 0.399042435000000, 0.833321116666667, 0.372443390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 102 coordinates: [ 0.899042435000000, 0.833321116666667, 0.372443390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 103 coordinates: [ 0.399042435000000, 0.166654450000000, 0.872443390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 104 coordinates: [ 0.899042435000000, 0.166654450000000, 0.872443390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 105 coordinates: [ 0.399042435000000, 0.499987783333333, 0.872443390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.899042435000000, 0.499987783333333, 0.872443390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.399042435000000, 0.833321116666667, 0.872443390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.899042435000000, 0.833321116666667, 0.872443390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.350957565000000, 0.333321116666667, 0.127556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 110 coordinates: [ 0.850957565000000, 0.333321116666667, 0.127556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 111 coordinates: [ 0.350957565000000, 0.666654450000000, 0.127556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 112 coordinates: [ 0.850957565000000, 0.666654450000000, 0.127556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 113 coordinates: [ 0.350957565000000, 0.999987783333333, 0.127556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 114 coordinates: [ 0.850957565000000, 0.999987783333333, 0.127556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 115 coordinates: [ 0.350957565000000, 0.333321116666667, 0.627556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 116 coordinates: [ 0.850957565000000, 0.333321116666667, 0.627556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 117 coordinates: [ 0.350957565000000, 0.666654450000000, 0.627556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 118 coordinates: [ 0.850957565000000, 0.666654450000000, 0.627556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 119 coordinates: [ 0.350957565000000, 0.999987783333333, 0.627556610000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 120 coordinates: [ 0.850957565000000, 0.999987783333333, 0.627556610000000 ] mass: 15.999400 reduced_to: 85born_effective_charge:- # 1 (Ca) - [ 2.444668560000000, 0.000000000000000, 0.052270430000000 ] - [ -0.000000000000000, 2.408052800000000, -0.000000000000000 ] - [ 0.033377580000000, 0.000000000000000, 2.154980710000000 ]- # 2 (H) - [ 0.278712080000000, -0.054446400000000, 0.075648120000000 ] - [ -0.048423910000000, 0.609256630000000, -0.331256040000000 ] - [ 0.069347160000000, -0.273177970000000, 0.725534060000000 ]- # 3 (H) - [ 0.278712080000000, 0.054446400000000, 0.075648120000000 ] - [ 0.048423910000000, 0.609256630000000, 0.331256040000000 ] - [ 0.069347160000000, 0.273177970000000, 0.725534060000000 ]- # 4 (O) - [ -1.501046360000000, 0.010876770000000, -0.101783340000000 ] - [ -0.010807910000000, -1.813283030000000, 0.056976850000000 ] - [ -0.086035950000000, -0.037091260000000, -1.803024410000000 ]- # 5 (O) - [ -1.501046360000000, -0.010876770000000, -0.101783340000000 ] - [ 0.010807910000000, -1.813283030000000, -0.056976850000000 ] - [ -0.086035950000000, 0.037091260000000, -1.803024410000000 ]dielectric_constant: - [ 2.831494710000000, 0.000000000000000, 0.067877320000000 ] - [ 0.000000000000000, 3.005931110000000, 0.000000000000000 ] - 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