# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0d231275-8b70-46b3-bc89-2401be6a8b00/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 K2Sn2O3 / I2_13 (199) / materials id 8624](https://mdr.nims.go.jp/datasets/f1f55d38-e9b2-4869-86d9-3f513ada4c1a) ## 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: - [ -4.191050305000000, 4.191050305000000, 4.191050305000000 ] # a - [ 4.191050305000000, -4.191050305000000, 4.191050305000000 ] # b - [ 4.191050305000000, 4.191050305000000, -4.191050305000000 ] # c points: - symbol: O # 1 coordinates: [ 0.519890240000000, 0.269890240000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.980109760000000, 0.230109760000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.269890240000000, 0.250000000000000, 0.519890240000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.750000000000000, 0.980109760000000, 0.230109760000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.519890240000000, 0.269890240000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.230109760000000, 0.750000000000000, 0.980109760000000 ] mass: 15.999400 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.482740240000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.482740240000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.017259760000000, 0.017259760000000, 0.017259760000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.482740240000000 ] mass: 39.098300 - symbol: Sn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.009337320000000 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.490662680000000, 0.490662680000000, 0.490662680000000 ] mass: 118.710000 - symbol: Sn # 13 coordinates: [ 0.009337320000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.000000000000000, 0.009337320000000, 0.500000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.119301836917465, 0.119301836917465 ] # a* - [ 0.119301836917465, 0.000000000000000, 0.119301836917465 ] # b* - [ 0.119301836917465, 0.119301836917465, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.382100610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.382100610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.382100610000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.750000000000000, 0.769890240000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.730109760000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.250000000000000, 0.269890240000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.230109760000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.769890240000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.250000000000000, 0.730109760000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.269890240000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.750000000000000, 0.230109760000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 9 coordinates: [ 0.750000000000000, 0.769890240000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 10 coordinates: [ 0.730109760000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 11 coordinates: [ 0.269890240000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 12 coordinates: [ 0.750000000000000, 0.230109760000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: K # 13 coordinates: [ 0.491370120000000, 0.008629880000000, 0.991370120000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.008629880000000, 0.991370120000000, 0.491370120000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.008629880000000, 0.008629880000000, 0.008629880000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.491370120000000, 0.991370120000000, 0.508629880000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.991370120000000, 0.508629880000000, 0.491370120000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 18 coordinates: [ 0.508629880000000, 0.491370120000000, 0.991370120000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 19 coordinates: [ 0.508629880000000, 0.508629880000000, 0.508629880000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 20 coordinates: [ 0.991370120000000, 0.491370120000000, 0.008629880000000 ] mass: 39.098300 reduced_to: 16 - symbol: Sn # 21 coordinates: [ 0.254668660000000, 0.754668660000000, 0.745331340000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 22 coordinates: [ 0.245331340000000, 0.245331340000000, 0.245331340000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 23 coordinates: [ 0.245331340000000, 0.754668660000000, 0.254668660000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.254668660000000, 0.245331340000000, 0.754668660000000 ] mass: 118.710000 reduced_to: 24 - symbol: Sn # 25 coordinates: [ 0.754668660000000, 0.254668660000000, 0.245331340000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 26 coordinates: [ 0.745331340000000, 0.745331340000000, 0.745331340000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 27 coordinates: [ 0.745331340000000, 0.254668660000000, 0.754668660000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 28 coordinates: [ 0.754668660000000, 0.745331340000000, 0.254668660000000 ] mass: 118.710000 reduced_to: 24supercell: lattice: - [ 8.382100610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.382100610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.382100610000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.750000000000000, 0.769890240000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.730109760000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.250000000000000, 0.269890240000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.230109760000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.769890240000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.250000000000000, 0.730109760000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.269890240000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.750000000000000, 0.230109760000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 9 coordinates: [ 0.750000000000000, 0.769890240000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 10 coordinates: [ 0.730109760000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 11 coordinates: [ 0.269890240000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 12 coordinates: [ 0.750000000000000, 0.230109760000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: K # 13 coordinates: [ 0.491370120000000, 0.008629880000000, 0.991370120000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.008629880000000, 0.991370120000000, 0.491370120000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.008629880000000, 0.008629880000000, 0.008629880000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.491370120000000, 0.991370120000000, 0.508629880000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.991370120000000, 0.508629880000000, 0.491370120000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 18 coordinates: [ 0.508629880000000, 0.491370120000000, 0.991370120000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 19 coordinates: [ 0.508629880000000, 0.508629880000000, 0.508629880000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 20 coordinates: [ 0.991370120000000, 0.491370120000000, 0.008629880000000 ] mass: 39.098300 reduced_to: 16 - symbol: Sn # 21 coordinates: [ 0.254668660000000, 0.754668660000000, 0.745331340000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 22 coordinates: [ 0.245331340000000, 0.245331340000000, 0.245331340000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 23 coordinates: [ 0.245331340000000, 0.754668660000000, 0.254668660000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.254668660000000, 0.245331340000000, 0.754668660000000 ] mass: 118.710000 reduced_to: 24 - symbol: Sn # 25 coordinates: [ 0.754668660000000, 0.254668660000000, 0.245331340000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 26 coordinates: [ 0.745331340000000, 0.745331340000000, 0.745331340000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 27 coordinates: [ 0.745331340000000, 0.254668660000000, 0.754668660000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 28 coordinates: [ 0.754668660000000, 0.745331340000000, 0.254668660000000 ] mass: 118.710000 reduced_to: 24born_effective_charge:- # 1 (O) - [ -5.347635580000000, -0.272415560000000, -0.000000000000000 ] - [ 1.007723740000000, -0.591647910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.853421400000000 ]- # 2 (O) - [ -5.347635580000000, 0.272415560000000, 0.000000000000000 ] - [ -1.007723740000000, -0.591647910000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.853421400000000 ]- # 3 (O) - [ -0.591647910000000, 0.000000000000000, 1.007723740000000 ] - [ 0.000000000000000, -0.853421400000000, 0.000000000000000 ] - [ -0.272415560000000, -0.000000000000000, -5.347635580000000 ]- # 4 (O) - [ -0.853421400000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -5.347635580000000, 0.272415560000000 ] - [ -0.000000000000000, -1.007723740000000, -0.591647910000000 ]- # 5 (O) - [ -0.853421400000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -5.347635580000000, -0.272415560000000 ] - [ 0.000000000000000, 1.007723740000000, -0.591647910000000 ]- # 6 (O) - [ -0.591647910000000, 0.000000000000000, -1.007723740000000 ] - [ 0.000000000000000, -0.853421400000000, -0.000000000000000 ] - [ 0.272415560000000, 0.000000000000000, -5.347635580000000 ]- # 7 (K) - [ 1.317785460000000, 0.029098630000000, -0.044461570000000 ] - [ 0.044461580000000, 1.317785460000000, 0.029098630000000 ] - [ -0.029098630000000, 0.044461580000000, 1.317785460000000 ]- # 8 (K) - [ 1.317785460000000, 0.029098630000000, 0.044461570000000 ] - [ 0.044461580000000, 1.317785460000000, -0.029098630000000 ] - [ 0.029098630000000, -0.044461580000000, 1.317785460000000 ]- # 9 (K) - [ 1.317785460000000, -0.029098630000000, -0.044461570000000 ] - [ -0.044461580000000, 1.317785460000000, -0.029098630000000 ] - [ -0.029098630000000, -0.044461580000000, 1.317785460000000 ]- # 10 (K) - [ 1.317785460000000, -0.029098630000000, 0.044461570000000 ] - [ -0.044461580000000, 1.317785460000000, 0.029098630000000 ] - [ 0.029098630000000, 0.044461580000000, 1.317785460000000 ]- # 11 (Sn) - [ 2.078566980000000, 0.014659820000000, 0.152665040000000 ] - [ -0.152665040000000, 2.078566980000000, -0.014659820000000 ] - [ -0.014659820000000, 0.152665040000000, 2.078566980000000 ]- # 12 (Sn) - [ 2.078566980000000, 0.014659820000000, -0.152665040000000 ] - [ -0.152665040000000, 2.078566980000000, 0.014659820000000 ] - [ 0.014659820000000, -0.152665040000000, 2.078566980000000 ]- # 13 (Sn) - [ 2.078566980000000, -0.014659820000000, 0.152665040000000 ] - [ 0.152665040000000, 2.078566980000000, 0.014659820000000 ] - 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