# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8f48d7c-2fe9-4ee1-947b-5a77e68875bb/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 H4NCl / P-43m (215) / materials id 34337](https://mdr.nims.go.jp/datasets/d170428d-ca13-43ff-95a4-f832f8b90393) ## 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-43m" number: 215 Hall_symbol: "P -4 2 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.774013930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.774013930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.774013930000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: H # 2 coordinates: [ 0.660311720000000, 0.660311720000000, 0.339688280000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.660311720000000, 0.339688280000000, 0.660311720000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.339688280000000, 0.660311720000000, 0.660311720000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.339688280000000, 0.339688280000000, 0.339688280000000 ] mass: 1.007940 - symbol: N # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.264969875190683, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.264969875190683, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.264969875190683 ] # c*unit_cell: lattice: - [ 3.774013930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.774013930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.774013930000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.660311720000000, 0.660311720000000, 0.339688280000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.660311720000000, 0.339688280000000, 0.660311720000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.339688280000000, 0.660311720000000, 0.660311720000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.339688280000000, 0.339688280000000, 0.339688280000000 ] mass: 1.007940 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 6supercell: lattice: - [ 7.548027860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.548027860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.548027860000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: H # 9 coordinates: [ 0.330155860000000, 0.330155860000000, 0.169844140000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.830155860000000, 0.330155860000000, 0.169844140000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.330155860000000, 0.830155860000000, 0.169844140000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 12 coordinates: [ 0.830155860000000, 0.830155860000000, 0.169844140000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 13 coordinates: [ 0.330155860000000, 0.330155860000000, 0.669844140000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 14 coordinates: [ 0.830155860000000, 0.330155860000000, 0.669844140000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 15 coordinates: [ 0.330155860000000, 0.830155860000000, 0.669844140000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.830155860000000, 0.830155860000000, 0.669844140000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 17 coordinates: [ 0.330155860000000, 0.169844140000000, 0.330155860000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.830155860000000, 0.169844140000000, 0.330155860000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.330155860000000, 0.669844140000000, 0.330155860000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.830155860000000, 0.669844140000000, 0.330155860000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.330155860000000, 0.169844140000000, 0.830155860000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 22 coordinates: [ 0.830155860000000, 0.169844140000000, 0.830155860000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 23 coordinates: [ 0.330155860000000, 0.669844140000000, 0.830155860000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.830155860000000, 0.669844140000000, 0.830155860000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 25 coordinates: [ 0.169844140000000, 0.330155860000000, 0.330155860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.669844140000000, 0.330155860000000, 0.330155860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.169844140000000, 0.830155860000000, 0.330155860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.669844140000000, 0.830155860000000, 0.330155860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.169844140000000, 0.330155860000000, 0.830155860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.669844140000000, 0.330155860000000, 0.830155860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.169844140000000, 0.830155860000000, 0.830155860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.669844140000000, 0.830155860000000, 0.830155860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.169844140000000, 0.169844140000000, 0.169844140000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.669844140000000, 0.169844140000000, 0.169844140000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.169844140000000, 0.669844140000000, 0.169844140000000 ] mass: 1.007940 reduced_to: 33 - 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