# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/872cf74e-c7f3-4712-82ee-f51bd5b7f33b/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 NbCl3O / P4_2/mnm (136) / materials id 27815](https://mdr.nims.go.jp/datasets/b99b9878-a64c-420a-ba86-1394403e3d17) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 11.308675610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.308675610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.836958240000000 ] # c points: - symbol: O # 1 coordinates: [ 0.609918560000000, 0.390081440000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.109918560000000, 0.109918560000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.890081440000000, 0.890081440000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.390081440000000, 0.609918560000000, 0.000000000000000 ] mass: 15.999400 - symbol: Cl # 5 coordinates: [ 0.101899510000000, 0.898100490000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.601899510000000, 0.601899510000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.398100490000000, 0.398100490000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.898100490000000, 0.101899510000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.323662770000000, 0.101673090000000, 0.000000000000000 ] mass: 35.453000 - 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symbol: Nb # 20 coordinates: [ 0.122883590000000, 0.122883590000000, 0.000000000000000 ] mass: 92.906380 reciprocal_lattice: # without 2pi - [ 0.088427684592502, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.088427684592502, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.260623112749854 ] # c*unit_cell: lattice: - [ 11.308675610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.308675610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.836958240000000 ] # c points: - symbol: O # 1 coordinates: [ 0.609918560000000, 0.390081440000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.109918560000000, 0.109918560000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.890081440000000, 0.890081440000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.390081440000000, 0.609918560000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - 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[ 0.000000000000000, 0.000000000000000, 15.347832960000000 ] # c points: - symbol: O # 1 coordinates: [ 0.609918560000000, 0.390081440000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.609918560000000, 0.390081440000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.609918560000000, 0.390081440000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.609918560000000, 0.390081440000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.109918560000000, 0.109918560000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.109918560000000, 0.109918560000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.109918560000000, 0.109918560000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.109918560000000, 0.109918560000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.890081440000000, 0.890081440000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.890081440000000, 0.890081440000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.890081440000000, 0.890081440000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.890081440000000, 0.890081440000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.390081440000000, 0.609918560000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.390081440000000, 0.609918560000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.390081440000000, 0.609918560000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.390081440000000, 0.609918560000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.101899510000000, 0.898100490000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - 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symbol: Cl # 45 coordinates: [ 0.676337230000000, 0.898326910000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.676337230000000, 0.898326910000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.676337230000000, 0.898326910000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.676337230000000, 0.898326910000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.823662770000000, 0.398326910000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.823662770000000, 0.398326910000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.823662770000000, 0.398326910000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.823662770000000, 0.398326910000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.176337230000000, 0.601673090000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 53 - 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symbol: Cl # 63 coordinates: [ 0.898326910000000, 0.676337230000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.898326910000000, 0.676337230000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Nb # 65 coordinates: [ 0.877116410000000, 0.877116410000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 66 coordinates: [ 0.877116410000000, 0.877116410000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 67 coordinates: [ 0.877116410000000, 0.877116410000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 68 coordinates: [ 0.877116410000000, 0.877116410000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 69 coordinates: [ 0.622883590000000, 0.377116410000000, 0.125000000000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 70 coordinates: [ 0.622883590000000, 0.377116410000000, 0.375000000000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 71 coordinates: [ 0.622883590000000, 0.377116410000000, 0.625000000000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 72 coordinates: [ 0.622883590000000, 0.377116410000000, 0.875000000000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 73 coordinates: [ 0.377116410000000, 0.622883590000000, 0.125000000000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 74 coordinates: [ 0.377116410000000, 0.622883590000000, 0.375000000000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 75 coordinates: [ 0.377116410000000, 0.622883590000000, 0.625000000000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 76 coordinates: [ 0.377116410000000, 0.622883590000000, 0.875000000000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 77 coordinates: [ 0.122883590000000, 0.122883590000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 78 coordinates: [ 0.122883590000000, 0.122883590000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 79 coordinates: [ 0.122883590000000, 0.122883590000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 80 coordinates: [ 0.122883590000000, 0.122883590000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 77born_effective_charge:- # 1 (O) - 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[ 0.411264070000000, -1.358206280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.687870290000000 ]- # 7 (Cl) - [ -1.358206280000000, 0.411264070000000, 0.000000000000000 ] - [ 0.411264070000000, -1.358206280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.687870290000000 ]- # 8 (Cl) - [ -1.358206280000000, -0.411264070000000, 0.000000000000000 ] - [ -0.411264070000000, -1.358206280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.687870290000000 ]- # 9 (Cl) - [ -1.791377560000000, 0.188317550000000, 0.000000000000000 ] - [ -0.040455680000000, -0.206726640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.486480550000000 ]- # 10 (Cl) - [ -0.206726640000000, 0.040455680000000, 0.000000000000000 ] - [ -0.188317550000000, -1.791377560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.486480550000000 ]- # 11 (Cl) - [ -0.206726640000000, 0.040455680000000, 0.000000000000000 ] - [ -0.188317550000000, -1.791377560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.486480550000000 ]- # 12 (Cl) - [ -1.791377560000000, 0.188317550000000, 0.000000000000000 ] - [ -0.040455680000000, -0.206726640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.486480550000000 ]- # 13 (Cl) - [ -1.791377560000000, -0.188317550000000, 0.000000000000000 ] - [ 0.040455680000000, -0.206726640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.486480550000000 ]- # 14 (Cl) - [ -1.791377560000000, -0.188317550000000, 0.000000000000000 ] - [ 0.040455680000000, -0.206726640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.486480550000000 ]- # 15 (Cl) - [ -0.206726640000000, -0.040455680000000, 0.000000000000000 ] - [ 0.188317550000000, -1.791377560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.486480550000000 ]- # 16 (Cl) - [ -0.206726640000000, -0.040455680000000, 0.000000000000000 ] - [ 0.188317550000000, -1.791377560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.486480550000000 ]- # 17 (Nb) - [ 4.059082530000000, 0.485651280000000, 0.000000000000000 ] - [ 0.485651280000000, 4.059082530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.281029320000000 ]- # 18 (Nb) - [ 4.059082530000000, -0.485651280000000, 0.000000000000000 ] - [ -0.485651280000000, 4.059082530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.281029320000000 ]- # 19 (Nb) - [ 4.059082530000000, -0.485651280000000, 0.000000000000000 ] - [ -0.485651280000000, 4.059082530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.281029320000000 ]- # 20 (Nb) - [ 4.059082530000000, 0.485651280000000, 0.000000000000000 ] - [ 0.485651280000000, 4.059082530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.281029320000000 ]dielectric_constant: - [ 3.644665890000000, 0.000000000000000, 0.000000000000000 ] - 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