# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38c184bf-9d05-4902-8f39-bb82105156c4/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 La(HO)3 / P6_3/m (176) / materials id 625394](https://mdr.nims.go.jp/datasets/4a737999-b80b-4687-b2c0-a2bf8dd131ad) ## 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: - [ 6.476201220000000, 0.000000020000000, 0.000000000000000 ] # a - [ -3.238100630000000, 5.608554770000000, 0.000000000000000 ] # b - 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symbol: O # 94 coordinates: [ 0.805538620000000, 0.459524010000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.305538620000000, 0.959524010000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.805538620000000, 0.959524010000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.040475990000000, 0.346014615000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.540475990000000, 0.346014615000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.040475990000000, 0.846014615000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.540475990000000, 0.846014615000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.040475990000000, 0.346014615000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.540475990000000, 0.346014615000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.040475990000000, 0.846014615000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.540475990000000, 0.846014615000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.153985385000000, 0.194461380000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.653985385000000, 0.194461380000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.153985385000000, 0.694461380000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.653985385000000, 0.694461380000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.153985385000000, 0.194461380000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.653985385000000, 0.194461380000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.153985385000000, 0.694461380000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.653985385000000, 0.694461380000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (La) - [ 3.757271570000000, -0.030170990000000, 0.000000000000000 ] - [ 0.030170990000000, 3.757271570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.194337150000000 ]- # 2 (La) - [ 3.757271570000000, -0.030170990000000, 0.000000000000000 ] - [ 0.030170990000000, 3.757271570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.194337150000000 ]- # 3 (H) - [ 0.266740160000000, -0.028931740000000, 0.000000000000000 ] - [ -0.070114380000000, 0.411347490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.504721550000000 ]- # 4 (H) - [ 0.332307429441101, 0.107969660740393, 0.000000000000000 ] - [ 0.066787020634119, 0.345780220558899, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.504721550000000 ]- # 5 (H) - [ 0.418083885529387, -0.017263960714250, 0.000000000000000 ] - [ -0.058446600584038, 0.260003764470613, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.504721550000000 ]- # 6 (H) - [ 0.266740160000000, -0.028931740000000, 0.000000000000000 ] - [ -0.070114380000000, 0.411347490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.504721550000000 ]- # 7 (H) - [ 0.332307429441101, 0.107969660740393, 0.000000000000000 ] - [ 0.066787020634119, 0.345780220558899, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.504721550000000 ]- # 8 (H) - [ 0.418083885529387, -0.017263960714250, 0.000000000000000 ] - [ -0.058446600584038, 0.260003764470613, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.504721550000000 ]- # 9 (O) - [ -1.140542030000000, -0.042092840000000, 0.000000000000000 ] - [ -0.021024190000000, -2.042393340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.902833930000000 ]- # 10 (O) - [ -1.844260988182534, -0.385268139829049, 0.000000000000000 ] - [ -0.364199490078006, -1.338674381817465, 0.000000000000000 ] - 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