# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/346d2561-8421-4a05-9763-405fc60b7a89/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 Si2H2S3 / P-42_1c (114) / materials id 28090](https://mdr.nims.go.jp/datasets/1e977c41-4487-4186-9af5-6ae03cecdd44) ## 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: "P-42_1c" number: 114 Hall_symbol: "P -4 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.613185980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.613185980000000, 0.000000000000000 ] # b - 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symbol: S # 103 coordinates: [ 0.351527190000000, 0.924607545000000, 0.001206050000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.851527190000000, 0.924607545000000, 0.001206050000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.148472810000000, 0.075392455000000, 0.001206050000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.648472810000000, 0.075392455000000, 0.001206050000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.148472810000000, 0.575392455000000, 0.001206050000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.648472810000000, 0.575392455000000, 0.001206050000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.424607545000000, 0.148472810000000, 0.998793950000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.924607545000000, 0.148472810000000, 0.998793950000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.424607545000000, 0.648472810000000, 0.998793950000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.924607545000000, 0.648472810000000, 0.998793950000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (H) - [ -0.284006810000000, 0.039443990000000, -0.056797910000000 ] - [ 0.063329750000000, -0.294934440000000, -0.046557570000000 ] - [ -0.084151430000000, -0.038767310000000, -0.267168520000000 ]- # 2 (H) - [ -0.284006810000000, 0.039443990000000, 0.056797910000000 ] - [ 0.063329750000000, -0.294934440000000, 0.046557570000000 ] - [ 0.084151430000000, 0.038767310000000, -0.267168520000000 ]- # 3 (H) - [ -0.294934440000000, 0.063329750000000, -0.046557570000000 ] - [ 0.039443990000000, -0.284006810000000, -0.056797910000000 ] - [ -0.038767310000000, -0.084151430000000, -0.267168520000000 ]- # 4 (H) - [ -0.294934440000000, -0.063329750000000, -0.046557570000000 ] - [ -0.039443990000000, -0.284006810000000, 0.056797910000000 ] - [ -0.038767310000000, 0.084151430000000, -0.267168520000000 ]- # 5 (H) - [ -0.294934440000000, -0.063329750000000, 0.046557570000000 ] - [ -0.039443990000000, -0.284006810000000, -0.056797910000000 ] - [ 0.038767310000000, -0.084151430000000, -0.267168520000000 ]- # 6 (H) - [ -0.284006810000000, -0.039443990000000, 0.056797910000000 ] - [ -0.063329750000000, -0.294934440000000, -0.046557570000000 ] - [ 0.084151430000000, -0.038767310000000, -0.267168520000000 ]- # 7 (H) - [ -0.284006810000000, -0.039443990000000, -0.056797910000000 ] - [ -0.063329750000000, -0.294934440000000, 0.046557570000000 ] - [ -0.084151430000000, 0.038767310000000, -0.267168520000000 ]- # 8 (H) - [ -0.294934440000000, 0.063329750000000, 0.046557570000000 ] - [ 0.039443990000000, -0.284006810000000, 0.056797910000000 ] - [ 0.038767310000000, 0.084151430000000, -0.267168520000000 ]- # 9 (Si) - [ 1.673408750000000, -0.161980280000000, 0.499436770000000 ] - [ -0.247049620000000, 2.370233380000000, 0.155347430000000 ] - [ 0.534249060000000, 0.158744170000000, 2.026247530000000 ]- # 10 (Si) - [ 1.673408750000000, -0.161980280000000, -0.499436770000000 ] - [ -0.247049620000000, 2.370233380000000, -0.155347430000000 ] - [ -0.534249060000000, -0.158744170000000, 2.026247530000000 ]- # 11 (Si) - [ 2.370233380000000, -0.247049620000000, 0.155347430000000 ] - [ -0.161980280000000, 1.673408750000000, 0.499436770000000 ] - [ 0.158744170000000, 0.534249060000000, 2.026247530000000 ]- # 12 (Si) - [ 2.370233380000000, 0.247049620000000, 0.155347430000000 ] - [ 0.161980280000000, 1.673408750000000, -0.499436770000000 ] - [ 0.158744170000000, -0.534249060000000, 2.026247530000000 ]- # 13 (Si) - [ 2.370233380000000, -0.247049620000000, -0.155347430000000 ] - [ -0.161980280000000, 1.673408750000000, -0.499436770000000 ] - [ -0.158744170000000, -0.534249060000000, 2.026247530000000 ]- # 14 (Si) - [ 1.673408750000000, 0.161980280000000, 0.499436770000000 ] - [ 0.247049620000000, 2.370233380000000, -0.155347430000000 ] - [ 0.534249060000000, -0.158744170000000, 2.026247530000000 ]- # 15 (Si) - [ 1.673408750000000, 0.161980280000000, -0.499436770000000 ] - [ 0.247049620000000, 2.370233380000000, 0.155347430000000 ] - [ -0.534249060000000, 0.158744170000000, 2.026247530000000 ]- # 16 (Si) - [ 2.370233380000000, 0.247049620000000, -0.155347430000000 ] - [ 0.161980280000000, 1.673408750000000, 0.499436770000000 ] - [ -0.158744170000000, 0.534249060000000, 2.026247530000000 ]- # 17 (S) - [ -1.620206260000000, -0.193238110000000, 0.000000000000000 ] - [ -0.159858530000000, -0.702767970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.082882340000000 ]- # 18 (S) - [ -0.702767970000000, 0.159858530000000, 0.000000000000000 ] - [ 0.193238110000000, -1.620206260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.082882340000000 ]- # 19 (S) - [ -1.620206260000000, 0.193238110000000, 0.000000000000000 ] - [ 0.159858530000000, -0.702767970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.082882340000000 ]- # 20 (S) - [ -0.702767970000000, -0.159858530000000, 0.000000000000000 ] - [ -0.193238110000000, -1.620206260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.082882340000000 ]- # 21 (S) - [ -1.164762770000000, -0.034364710000000, 0.271739700000000 ] - [ -0.014153420000000, -1.138451000000000, 0.355709750000000 ] - [ 0.253621010000000, 0.367237370000000, -1.217637830000000 ]- # 22 (S) - [ -1.164762770000000, -0.034364710000000, -0.271739700000000 ] - [ -0.014153420000000, -1.138451000000000, -0.355709750000000 ] - [ -0.253621010000000, -0.367237370000000, -1.217637830000000 ]- # 23 (S) - [ -1.138451000000000, -0.014153420000000, 0.355709750000000 ] - [ -0.034364710000000, -1.164762770000000, 0.271739700000000 ] - [ 0.367237370000000, 0.253621010000000, -1.217637830000000 ]- # 24 (S) - [ -1.138451000000000, 0.014153420000000, 0.355709750000000 ] - [ 0.034364710000000, -1.164762770000000, -0.271739700000000 ] - [ 0.367237370000000, -0.253621010000000, -1.217637830000000 ]- # 25 (S) - [ -1.138451000000000, 0.014153420000000, -0.355709750000000 ] - [ 0.034364710000000, -1.164762770000000, 0.271739700000000 ] - 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