# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6cb0e797-0550-4fec-87f5-168c0bf24600/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 PaCl5 / C2/c (15) / materials id 27436](https://mdr.nims.go.jp/datasets/e007ada1-dfec-4015-be17-b4e7a0a47f53) ## 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: "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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.145673095000000, -5.906110270000000, -0.046381490000000 ] # a - [ 4.145673095000000, 5.906110270000000, -0.046381490000000 ] # b - [ -2.222113720000000, 0.000000000000000, 8.051778900000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.125398480000000, 0.876431500000000, 0.064941460000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.123568500000000, 0.874601520000000, 0.435058540000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.720864130000000, 0.279135870000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.279135870000000, 0.720864130000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.249686970000000, 0.370038110000000, 0.335018830000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.629961890000000, 0.750313030000000, 0.164981170000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.750313030000000, 0.629961890000000, 0.664981170000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.370038110000000, 0.249686970000000, 0.835018830000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.876431500000000, 0.125398480000000, 0.564941460000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.874601520000000, 0.123568500000000, 0.935058540000000 ] mass: 35.453000 - symbol: Pa # 11 coordinates: [ 0.068275640000000, 0.931724360000000, 0.750000000000000 ] mass: 231.035880 - symbol: Pa # 12 coordinates: [ 0.931724360000000, 0.068275640000000, 0.250000000000000 ] mass: 231.035880 reciprocal_lattice: # without 2pi - [ 0.120981220858345, -0.084658087496223, 0.033388153608102 ] # a* - [ 0.120981220858345, 0.084658087496223, 0.033388153608102 ] # b* - [ 0.001393801135158, 0.000000000000000, 0.124580815877270 ] # c*unit_cell: lattice: - [ 8.291346190000001, 0.000000000000000, -0.092762980000000 ] # a - [ 0.000000000000000, 11.812220540000000, 0.000000000000000 ] # b - [ -2.222113720000000, 0.000000000000000, 8.051778900000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500914990000000, 0.375516510000000, 0.064941460000000 ] mass: 35.453000 reduced_to: 1 - 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symbol: Cl # 20 coordinates: [ 0.999085010000000, 0.124483490000000, 0.935058540000000 ] mass: 35.453000 reduced_to: 10 - symbol: Pa # 21 coordinates: [ 0.500000000000000, 0.431724360000000, 0.750000000000000 ] mass: 231.035880 reduced_to: 21 - symbol: Pa # 22 coordinates: [ 0.500000000000000, 0.568275640000000, 0.250000000000000 ] mass: 231.035880 reduced_to: 22 - symbol: Pa # 23 coordinates: [ 0.000000000000000, 0.931724360000000, 0.750000000000000 ] mass: 231.035880 reduced_to: 21 - symbol: Pa # 24 coordinates: [ 0.000000000000000, 0.068275640000000, 0.250000000000000 ] mass: 231.035880 reduced_to: 22supercell: lattice: - [ 16.582692380000001, 0.000000000000000, -0.185525960000000 ] # a - [ 0.000000000000000, 11.812220540000000, 0.000000000000000 ] # b - [ -4.444227440000000, 0.000000000000000, 16.103557800000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.250457495000000, 0.375516510000000, 0.032470730000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.750457495000000, 0.375516510000000, 0.032470730000000 ] mass: 35.453000 reduced_to: 1 - 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symbol: Cl # 75 coordinates: [ 0.000457495000000, 0.124483490000000, 0.782470730000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 76 coordinates: [ 0.500457495000000, 0.124483490000000, 0.782470730000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 77 coordinates: [ 0.499542505000000, 0.124483490000000, 0.467529270000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 78 coordinates: [ 0.999542505000000, 0.124483490000000, 0.467529270000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 79 coordinates: [ 0.499542505000000, 0.124483490000000, 0.967529270000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 80 coordinates: [ 0.999542505000000, 0.124483490000000, 0.967529270000000 ] mass: 35.453000 reduced_to: 37 - symbol: Pa # 81 coordinates: [ 0.250000000000000, 0.431724360000000, 0.375000000000000 ] mass: 231.035880 reduced_to: 81 - symbol: Pa # 82 coordinates: [ 0.750000000000000, 0.431724360000000, 0.375000000000000 ] mass: 231.035880 reduced_to: 81 - symbol: Pa # 83 coordinates: [ 0.250000000000000, 0.431724360000000, 0.875000000000000 ] mass: 231.035880 reduced_to: 81 - symbol: Pa # 84 coordinates: [ 0.750000000000000, 0.431724360000000, 0.875000000000000 ] mass: 231.035880 reduced_to: 81 - symbol: Pa # 85 coordinates: [ 0.250000000000000, 0.568275640000000, 0.125000000000000 ] mass: 231.035880 reduced_to: 85 - symbol: Pa # 86 coordinates: [ 0.750000000000000, 0.568275640000000, 0.125000000000000 ] mass: 231.035880 reduced_to: 85 - symbol: Pa # 87 coordinates: [ 0.250000000000000, 0.568275640000000, 0.625000000000000 ] mass: 231.035880 reduced_to: 85 - symbol: Pa # 88 coordinates: [ 0.750000000000000, 0.568275640000000, 0.625000000000000 ] mass: 231.035880 reduced_to: 85 - symbol: Pa # 89 coordinates: [ 0.000000000000000, 0.931724360000000, 0.375000000000000 ] mass: 231.035880 reduced_to: 81 - symbol: Pa # 90 coordinates: [ 0.500000000000000, 0.931724360000000, 0.375000000000000 ] mass: 231.035880 reduced_to: 81 - symbol: Pa # 91 coordinates: [ 0.000000000000000, 0.931724360000000, 0.875000000000000 ] mass: 231.035880 reduced_to: 81 - symbol: Pa # 92 coordinates: [ 0.500000000000000, 0.931724360000000, 0.875000000000000 ] mass: 231.035880 reduced_to: 81 - symbol: Pa # 93 coordinates: [ 0.000000000000000, 0.068275640000000, 0.125000000000000 ] mass: 231.035880 reduced_to: 85 - symbol: Pa # 94 coordinates: [ 0.500000000000000, 0.068275640000000, 0.125000000000000 ] mass: 231.035880 reduced_to: 85 - symbol: Pa # 95 coordinates: [ 0.000000000000000, 0.068275640000000, 0.625000000000000 ] mass: 231.035880 reduced_to: 85 - symbol: Pa # 96 coordinates: [ 0.500000000000000, 0.068275640000000, 0.625000000000000 ] mass: 231.035880 reduced_to: 85born_effective_charge:- # 1 (Cl) - [ -0.309239970000000, 0.184886690000000, 0.657692560000000 ] - [ 0.098028170000000, -0.786289040000000, -0.368216590000000 ] - [ 0.669254430000000, -0.566971380000000, -2.557033920000000 ]- # 2 (Cl) - [ -0.309239970000000, -0.184886690000000, 0.657692560000000 ] - [ -0.098028170000000, -0.786289040000000, 0.368216590000000 ] - [ 0.669254430000000, 0.566971380000000, -2.557033920000000 ]- # 3 (Cl) - [ -0.236749270000000, -0.000000000000000, 0.083136590000000 ] - [ -0.000000000000000, -1.876720720000000, 0.000000000000000 ] - [ 0.088596780000000, 0.000000000000000, -0.548220010000000 ]- # 4 (Cl) - [ -0.236749270000000, -0.000000000000000, 0.083136590000000 ] - [ -0.000000000000000, -1.876720720000000, 0.000000000000000 ] - [ 0.088596780000000, 0.000000000000000, -0.548220010000000 ]- # 5 (Cl) - [ -1.688297950000000, 0.040276270000000, -0.389685500000000 ] - [ -0.006546250000000, -0.193793680000000, -0.008136330000000 ] - [ -0.416058840000000, 0.010682160000000, -0.387015920000000 ]- # 6 (Cl) - [ -1.688297950000000, -0.040276270000000, -0.389685500000000 ] - [ 0.006546250000000, -0.193793680000000, 0.008136330000000 ] - [ -0.416058840000000, -0.010682160000000, -0.387015920000000 ]- # 7 (Cl) - [ -1.688297950000000, 0.040276270000000, -0.389685500000000 ] - [ -0.006546250000000, -0.193793680000000, -0.008136330000000 ] - [ -0.416058840000000, 0.010682160000000, -0.387015920000000 ]- # 8 (Cl) - [ -1.688297950000000, -0.040276270000000, -0.389685500000000 ] - [ 0.006546250000000, -0.193793680000000, 0.008136330000000 ] - [ -0.416058840000000, -0.010682160000000, -0.387015920000000 ]- # 9 (Cl) - [ -0.309239970000000, -0.184886690000000, 0.657692560000000 ] - [ -0.098028170000000, -0.786289040000000, 0.368216590000000 ] - [ 0.669254430000000, 0.566971380000000, -2.557033920000000 ]- # 10 (Cl) - [ -0.309239970000000, 0.184886690000000, 0.657692560000000 ] - [ 0.098028170000000, -0.786289040000000, -0.368216590000000 ] - [ 0.669254430000000, -0.566971380000000, -2.557033920000000 ]- # 11 (Pa) - [ 4.231825110000000, -0.000000000000000, -0.619150720000000 ] - [ -0.000000000000000, 3.836886140000000, 0.000000000000000 ] - [ -0.594987960000000, 0.000000000000000, 6.436319670000000 ]- # 12 (Pa) - [ 4.231825110000000, -0.000000000000000, -0.619150720000000 ] - [ -0.000000000000000, 3.836886140000000, 0.000000000000000 ] - [ -0.594987960000000, 0.000000000000000, 6.436319670000000 ]dielectric_constant: - [ 2.995892610000000, 0.000000000000000, -0.229778530000000 ] - [ 0.000000000000000, 2.950356110000000, 0.000000000000000 ] - 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