# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1e8da3ee-f43e-4e1e-a50a-6c48a00b9ef2/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 Ho(HO)3 / P6_3/m (176) / materials id 24075](https://mdr.nims.go.jp/datasets/2ca6b2bd-77d6-4695-a48e-d0c2e4d448d9) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.189215640000000, 0.000000010000000, 0.000000000000000 ] # a - [ -3.094607830000000, 5.360017980000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.689564190000000, 0.605852210000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.916288020000000, 0.310435810000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.083711980000000, 0.689564190000000, 0.250000000000000 ] mass: 15.999400 - symbol: Ho # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 164.930320 - symbol: Ho # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 164.930320 reciprocal_lattice: # without 2pi - [ 0.161571361741593, 0.093283269387335, 0.000000000000000 ] # a* - [ -0.000000000301438, 0.186566538171793, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.288586707118520 ] # c*unit_cell: lattice: - [ 6.189215640000000, 0.000000010000000, 0.000000000000000 ] # a - [ -3.094607830000000, 5.360017980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.465163070000000 ] # c points: - symbol: H # 1 coordinates: [ 0.130261740000000, 0.278173050000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 1 - 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symbol: O # 94 coordinates: [ 0.541855990000000, 0.344782095000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.041855990000000, 0.844782095000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.541855990000000, 0.844782095000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: Ho # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 105born_effective_charge:- # 1 (H) - [ 0.496800370000000, -0.008259070000000, 0.000000000000000 ] - [ -0.054282090000000, 0.255160990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.541599190000000 ]- # 2 (H) - [ 0.288489718278434, -0.065986120819032, 0.000000000000000 ] - [ -0.112009140680628, 0.463471641721566, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.541599190000000 ]- # 3 (H) - [ 0.288489718278434, -0.065986120819032, 0.000000000000000 ] - [ -0.112009140680628, 0.463471641721566, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.541599190000000 ]- # 4 (H) - [ 0.496800370000000, -0.008259070000000, 0.000000000000000 ] - [ -0.054282090000000, 0.255160990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.541599190000000 ]- # 5 (H) - [ 0.342651951704311, 0.143279721251728, 0.000000000000000 ] - [ 0.097256700537980, 0.409309408295689, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.541599190000000 ]- # 6 (H) - [ 0.342651951704311, 0.143279721251728, 0.000000000000000 ] - [ 0.097256700537980, 0.409309408295689, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.541599190000000 ]- # 7 (O) - [ -1.169589260000000, -0.071915720000000, 0.000000000000000 ] - [ -0.030868080000000, -1.878917750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.834787390000000 ]- # 8 (O) - [ -1.657078936580894, 0.312320376843944, 0.000000000000000 ] - [ 0.353368014985881, -1.391428073419106, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.834787390000000 ]- # 9 (O) - [ -1.169589260000000, -0.071915720000000, 0.000000000000000 ] - [ -0.030868080000000, -1.878917750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.834787390000000 ]- # 10 (O) - [ -1.657078936580894, 0.312320376843944, 0.000000000000000 ] - [ 0.353368014985881, -1.391428073419106, 0.000000000000000 ] - 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