# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39e10ef7-aed8-439e-9c9b-c32befad97e6/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 Ho3Se3N / C2/c (15) / materials id 607806](https://mdr.nims.go.jp/datasets/f518ef12-a2d9-431d-bc1a-d3d65754ff95) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ho # 9 coordinates: [ 0.661008750000000, 0.978408190000000, 0.117986600000000 ] mass: 164.930320 - symbol: Ho # 10 coordinates: [ 0.608029600000000, 0.752861640000000, 0.386908560000000 ] mass: 164.930320 - symbol: Ho # 11 coordinates: [ 0.338991250000000, 0.021591810000000, 0.882013400000000 ] mass: 164.930320 - symbol: Ho # 12 coordinates: [ 0.978408190000000, 0.661008750000000, 0.617986600000000 ] mass: 164.930320 - symbol: Se # 13 coordinates: [ 0.780066160000000, 0.073729060000000, 0.373558480000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.496116500000000, 0.664332160000000, 0.139420410000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.664332160000000, 0.496116500000000, 0.639420410000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.042799200000000, 0.308956460000000, 0.871813590000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.073729060000000, 0.780066160000000, 0.873558480000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.219933840000000, 0.926270940000000, 0.626441520000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.691043540000000, 0.957200800000000, 0.628186410000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.926270940000000, 0.219933840000000, 0.126441520000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.957200800000000, 0.691043540000000, 0.128186410000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.503883500000000, 0.335667840000000, 0.860579590000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.308956460000000, 0.042799200000000, 0.371813590000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.335667840000000, 0.503883500000000, 0.360579590000000 ] mass: 78.960000 - symbol: N # 25 coordinates: [ 0.624942820000000, 0.890701140000000, 0.924101990000000 ] mass: 14.006700 - symbol: N # 26 coordinates: [ 0.109298860000000, 0.375057180000000, 0.575898010000000 ] mass: 14.006700 - symbol: N # 27 coordinates: [ 0.890701140000000, 0.624942820000000, 0.424101990000000 ] mass: 14.006700 - symbol: N # 28 coordinates: [ 0.375057180000000, 0.109298860000000, 0.075898010000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.087770114294001, -0.100167524776142, 0.036756001744058 ] # a* - [ 0.087770114294001, 0.100167524776142, 0.036756001744058 ] # b* - [ 0.000035312124925, 0.000000000000000, 0.087690631116214 ] # c*unit_cell: lattice: - [ 11.395321440000000, 0.000000000000000, -0.004588780000000 ] # a - [ 0.000000000000000, 9.983275539999999, 0.000000000000000 ] # b - [ -4.776410540000000, 0.000000000000000, 11.405650209999999 ] # c points: - symbol: Ho # 1 coordinates: [ 0.819554380000000, 0.427583980000000, 0.613091440000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.073729910000000, 0.862316330000000, 0.122675940000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ho # 3 coordinates: [ 0.926270090000000, 0.862316330000000, 0.377324060000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 4 coordinates: [ 0.680291530000000, 0.658699720000000, 0.382013400000000 ] mass: 164.930320 reduced_to: 4 - symbol: Ho # 5 coordinates: [ 0.926270090000000, 0.137683670000000, 0.877324060000000 ] mass: 164.930320 reduced_to: 5 - 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