# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/956e6003-9245-4d26-a832-dbd2a6b22712/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 K2Pb2O3 / I2_13 (199) / materials id 20694](https://mdr.nims.go.jp/datasets/6b077fce-d87b-4182-bec7-6205ce2ac30b) ## 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: "I2_13" number: 199 Hall_symbol: "I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.243474385000000, 4.243474385000000, 4.243474385000000 ] # a - [ 4.243474385000000, -4.243474385000000, 4.243474385000000 ] # b - [ 4.243474385000000, 4.243474385000000, -4.243474385000000 ] # c points: - symbol: O # 1 coordinates: [ 0.537991420000000, 0.287991420000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.962008580000000, 0.212008580000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.212008580000000, 0.750000000000000, 0.962008580000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.250000000000000, 0.537991420000000, 0.287991420000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.750000000000000, 0.962008580000000, 0.212008580000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.287991420000000, 0.250000000000000, 0.537991420000000 ] mass: 15.999400 - symbol: K # 7 coordinates: [ 0.453538440000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.000000000000000, 0.453538440000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.453538440000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.046461560000000, 0.046461560000000, 0.046461560000000 ] mass: 39.098300 - symbol: Pb # 11 coordinates: [ 0.511841540000000, 0.511841540000000, 0.511841540000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.988158460000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.000000000000000, 0.988158460000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.988158460000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.117827976473104, 0.117827976473104 ] # a* - [ 0.117827976473104, 0.000000000000000, 0.117827976473104 ] # b* - [ 0.117827976473104, 0.117827976473104, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.486948770000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.486948770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.486948770000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.750000000000000, 0.787991420000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.750000000000000, 0.212008580000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.250000000000000, 0.712008580000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.287991420000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.212008580000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.250000000000000, 0.287991420000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.287991420000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.250000000000000, 0.712008580000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 9 coordinates: [ 0.750000000000000, 0.212008580000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 10 coordinates: [ 0.787991420000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 11 coordinates: [ 0.712008580000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 12 coordinates: [ 0.750000000000000, 0.787991420000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: K # 13 coordinates: [ 0.023230780000000, 0.976769220000000, 0.476769220000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.476769220000000, 0.023230780000000, 0.976769220000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.476769220000000, 0.976769220000000, 0.523230780000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.523230780000000, 0.523230780000000, 0.523230780000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.523230780000000, 0.476769220000000, 0.976769220000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 18 coordinates: [ 0.976769220000000, 0.523230780000000, 0.476769220000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 19 coordinates: [ 0.976769220000000, 0.476769220000000, 0.023230780000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 20 coordinates: [ 0.023230780000000, 0.023230780000000, 0.023230780000000 ] mass: 39.098300 reduced_to: 16 - symbol: Pb # 21 coordinates: [ 0.755920770000000, 0.755920770000000, 0.755920770000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.244079230000000, 0.744079230000000, 0.755920770000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.244079230000000, 0.255920770000000, 0.744079230000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.755920770000000, 0.244079230000000, 0.744079230000000 ] mass: 207.200000 reduced_to: 24 - symbol: Pb # 25 coordinates: [ 0.255920770000000, 0.255920770000000, 0.255920770000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 26 coordinates: [ 0.744079230000000, 0.244079230000000, 0.255920770000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 27 coordinates: [ 0.744079230000000, 0.755920770000000, 0.244079230000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 28 coordinates: [ 0.255920770000000, 0.744079230000000, 0.244079230000000 ] mass: 207.200000 reduced_to: 24supercell: lattice: - [ 8.486948770000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.486948770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.486948770000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.750000000000000, 0.787991420000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.750000000000000, 0.212008580000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.250000000000000, 0.712008580000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.287991420000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.212008580000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.250000000000000, 0.287991420000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.287991420000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.250000000000000, 0.712008580000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 9 coordinates: [ 0.750000000000000, 0.212008580000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 10 coordinates: [ 0.787991420000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 11 coordinates: [ 0.712008580000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 12 coordinates: [ 0.750000000000000, 0.787991420000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: K # 13 coordinates: [ 0.023230780000000, 0.976769220000000, 0.476769220000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.476769220000000, 0.023230780000000, 0.976769220000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.476769220000000, 0.976769220000000, 0.523230780000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.523230780000000, 0.523230780000000, 0.523230780000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.523230780000000, 0.476769220000000, 0.976769220000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 18 coordinates: [ 0.976769220000000, 0.523230780000000, 0.476769220000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 19 coordinates: [ 0.976769220000000, 0.476769220000000, 0.023230780000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 20 coordinates: [ 0.023230780000000, 0.023230780000000, 0.023230780000000 ] mass: 39.098300 reduced_to: 16 - symbol: Pb # 21 coordinates: [ 0.755920770000000, 0.755920770000000, 0.755920770000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.244079230000000, 0.744079230000000, 0.755920770000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.244079230000000, 0.255920770000000, 0.744079230000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.755920770000000, 0.244079230000000, 0.744079230000000 ] mass: 207.200000 reduced_to: 24 - symbol: Pb # 25 coordinates: [ 0.255920770000000, 0.255920770000000, 0.255920770000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 26 coordinates: [ 0.744079230000000, 0.244079230000000, 0.255920770000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 27 coordinates: [ 0.744079230000000, 0.755920770000000, 0.244079230000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 28 coordinates: [ 0.255920770000000, 0.744079230000000, 0.244079230000000 ] mass: 207.200000 reduced_to: 24born_effective_charge:- # 1 (O) - [ -5.194542420000000, -0.192341860000000, -0.000000000000000 ] - [ 1.011797320000000, -0.723995410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.052854660000000 ]- # 2 (O) - [ -5.194542420000000, 0.192341860000000, 0.000000000000000 ] - [ -1.011797320000000, -0.723995410000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.052854660000000 ]- # 3 (O) - [ -0.723995410000000, 0.000000000000000, -1.011797320000000 ] - [ 0.000000000000000, -1.052854660000000, -0.000000000000000 ] - [ 0.192341860000000, 0.000000000000000, -5.194542420000000 ]- # 4 (O) - [ -1.052854660000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -5.194542420000000, -0.192341860000000 ] - [ 0.000000000000000, 1.011797320000000, -0.723995410000000 ]- # 5 (O) - [ -1.052854660000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -5.194542420000000, 0.192341860000000 ] - [ -0.000000000000000, -1.011797320000000, -0.723995410000000 ]- # 6 (O) - [ -0.723995410000000, 0.000000000000000, 1.011797320000000 ] - [ 0.000000000000000, -1.052854660000000, 0.000000000000000 ] - [ -0.192341860000000, -0.000000000000000, -5.194542420000000 ]- # 7 (K) - [ 1.275579750000000, 0.016029470000000, 0.010853210000000 ] - [ 0.010853210000000, 1.275579750000000, -0.016029470000000 ] - [ 0.016029470000000, -0.010853210000000, 1.275579750000000 ]- # 8 (K) - [ 1.275579750000000, 0.016029470000000, -0.010853210000000 ] - [ 0.010853210000000, 1.275579750000000, 0.016029470000000 ] - [ -0.016029470000000, 0.010853210000000, 1.275579750000000 ]- # 9 (K) - [ 1.275579750000000, -0.016029470000000, 0.010853210000000 ] - [ -0.010853210000000, 1.275579750000000, 0.016029470000000 ] - [ 0.016029470000000, 0.010853210000000, 1.275579750000000 ]- # 10 (K) - [ 1.275579750000000, -0.016029470000000, -0.010853210000000 ] - [ -0.010853210000000, 1.275579750000000, -0.016029470000000 ] - [ -0.016029470000000, -0.010853210000000, 1.275579750000000 ]- # 11 (Pb) - [ 2.210116500000000, -0.183691320000000, -0.479204020000000 ] - [ -0.479204020000000, 2.210116500000000, -0.183691320000000 ] - [ -0.183691320000000, -0.479204020000000, 2.210116500000000 ]- # 12 (Pb) - [ 2.210116500000000, -0.183691320000000, 0.479204020000000 ] - [ -0.479204020000000, 2.210116500000000, 0.183691320000000 ] - [ 0.183691320000000, 0.479204020000000, 2.210116500000000 ]- # 13 (Pb) - [ 2.210116500000000, 0.183691320000000, -0.479204020000000 ] - 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