# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3c3ac5c2-2d19-4423-98d8-0ec16a422d34/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 RbK2BiSe3 / P2_13 (198) / materials id 621964](https://mdr.nims.go.jp/datasets/f4a594db-2c28-436f-9a5f-65e8ede89475) ## 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: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.872012750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.872012750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.872012750000000 ] # c points: - symbol: K # 1 coordinates: [ 0.180220640000000, 0.680220640000000, 0.819779360000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.680220640000000, 0.819779360000000, 0.180220640000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.819779360000000, 0.180220640000000, 0.680220640000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.319779360000000, 0.319779360000000, 0.319779360000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.686293070000000, 0.186293070000000, 0.313706930000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.186293070000000, 0.313706930000000, 0.686293070000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.313706930000000, 0.686293070000000, 0.186293070000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.813706930000000, 0.813706930000000, 0.813706930000000 ] mass: 39.098300 - symbol: Rb # 9 coordinates: [ 0.928625780000000, 0.428625780000000, 0.071374220000000 ] mass: 85.467800 - symbol: Rb # 10 coordinates: [ 0.428625780000000, 0.071374220000000, 0.928625780000000 ] mass: 85.467800 - symbol: Rb # 11 coordinates: [ 0.071374220000000, 0.928625780000000, 0.428625780000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.571374220000000, 0.571374220000000, 0.571374220000000 ] mass: 85.467800 - symbol: Bi # 13 coordinates: [ 0.465961390000000, 0.965961390000000, 0.534038610000000 ] mass: 208.980400 - symbol: Bi # 14 coordinates: [ 0.965961390000000, 0.534038610000000, 0.465961390000000 ] mass: 208.980400 - symbol: Bi # 15 coordinates: [ 0.534038610000000, 0.465961390000000, 0.965961390000000 ] mass: 208.980400 - symbol: Bi # 16 coordinates: [ 0.034038610000000, 0.034038610000000, 0.034038610000000 ] mass: 208.980400 - symbol: Se # 17 coordinates: [ 0.002292040000000, 0.775070720000000, 0.106633850000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.893366150000000, 0.502292040000000, 0.724929280000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.275070720000000, 0.393366150000000, 0.997707960000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.502292040000000, 0.724929280000000, 0.893366150000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.393366150000000, 0.997707960000000, 0.275070720000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.775070720000000, 0.106633850000000, 0.002292040000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.997707960000000, 0.275070720000000, 0.393366150000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.106633850000000, 0.002292040000000, 0.775070720000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.724929280000000, 0.893366150000000, 0.502292040000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.497707960000000, 0.224929280000000, 0.606633850000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.606633850000000, 0.497707960000000, 0.224929280000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.224929280000000, 0.606633850000000, 0.497707960000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.101296465606773, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.101296465606773, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.101296465606773 ] # c*unit_cell: lattice: - [ 9.872012750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.872012750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.872012750000000 ] # c points: - symbol: K # 1 coordinates: [ 0.180220640000000, 0.680220640000000, 0.819779360000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.680220640000000, 0.819779360000000, 0.180220640000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.819779360000000, 0.180220640000000, 0.680220640000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.319779360000000, 0.319779360000000, 0.319779360000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.686293070000000, 0.186293070000000, 0.313706930000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.186293070000000, 0.313706930000000, 0.686293070000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.313706930000000, 0.686293070000000, 0.186293070000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.813706930000000, 0.813706930000000, 0.813706930000000 ] mass: 39.098300 reduced_to: 8 - symbol: Rb # 9 coordinates: [ 0.928625780000000, 0.428625780000000, 0.071374220000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.428625780000000, 0.071374220000000, 0.928625780000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 11 coordinates: [ 0.071374220000000, 0.928625780000000, 0.428625780000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 12 coordinates: [ 0.571374220000000, 0.571374220000000, 0.571374220000000 ] mass: 85.467800 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.465961390000000, 0.965961390000000, 0.534038610000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.965961390000000, 0.534038610000000, 0.465961390000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.534038610000000, 0.465961390000000, 0.965961390000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.034038610000000, 0.034038610000000, 0.034038610000000 ] mass: 208.980400 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.002292040000000, 0.775070720000000, 0.106633850000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.893366150000000, 0.502292040000000, 0.724929280000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.275070720000000, 0.393366150000000, 0.997707960000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.502292040000000, 0.724929280000000, 0.893366150000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.393366150000000, 0.997707960000000, 0.275070720000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.775070720000000, 0.106633850000000, 0.002292040000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.997707960000000, 0.275070720000000, 0.393366150000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.106633850000000, 0.002292040000000, 0.775070720000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.724929280000000, 0.893366150000000, 0.502292040000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.497707960000000, 0.224929280000000, 0.606633850000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.606633850000000, 0.497707960000000, 0.224929280000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.224929280000000, 0.606633850000000, 0.497707960000000 ] mass: 78.960000 reduced_to: 28supercell: lattice: - [ 9.872012750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.872012750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.872012750000000 ] # c points: - symbol: K # 1 coordinates: [ 0.180220640000000, 0.680220640000000, 0.819779360000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.680220640000000, 0.819779360000000, 0.180220640000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.819779360000000, 0.180220640000000, 0.680220640000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.319779360000000, 0.319779360000000, 0.319779360000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.686293070000000, 0.186293070000000, 0.313706930000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.186293070000000, 0.313706930000000, 0.686293070000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.313706930000000, 0.686293070000000, 0.186293070000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.813706930000000, 0.813706930000000, 0.813706930000000 ] mass: 39.098300 reduced_to: 8 - symbol: Rb # 9 coordinates: [ 0.928625780000000, 0.428625780000000, 0.071374220000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.428625780000000, 0.071374220000000, 0.928625780000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 11 coordinates: [ 0.071374220000000, 0.928625780000000, 0.428625780000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 12 coordinates: [ 0.571374220000000, 0.571374220000000, 0.571374220000000 ] mass: 85.467800 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.465961390000000, 0.965961390000000, 0.534038610000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.965961390000000, 0.534038610000000, 0.465961390000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.534038610000000, 0.465961390000000, 0.965961390000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.034038610000000, 0.034038610000000, 0.034038610000000 ] mass: 208.980400 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.002292040000000, 0.775070720000000, 0.106633850000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.893366150000000, 0.502292040000000, 0.724929280000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.275070720000000, 0.393366150000000, 0.997707960000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.502292040000000, 0.724929280000000, 0.893366150000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.393366150000000, 0.997707960000000, 0.275070720000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.775070720000000, 0.106633850000000, 0.002292040000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.997707960000000, 0.275070720000000, 0.393366150000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.106633850000000, 0.002292040000000, 0.775070720000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.724929280000000, 0.893366150000000, 0.502292040000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.497707960000000, 0.224929280000000, 0.606633850000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.606633850000000, 0.497707960000000, 0.224929280000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.224929280000000, 0.606633850000000, 0.497707960000000 ] mass: 78.960000 reduced_to: 28born_effective_charge:- # 1 (K) - [ 1.042849190000000, -0.172676320000000, 0.243461290000000 ] - [ -0.243461290000000, 1.042849190000000, 0.172676320000000 ] - [ 0.172676320000000, 0.243461290000000, 1.042849190000000 ]- # 2 (K) - [ 1.042849190000000, 0.172676320000000, -0.243461290000000 ] - [ 0.243461290000000, 1.042849190000000, 0.172676320000000 ] - [ -0.172676320000000, 0.243461290000000, 1.042849190000000 ]- # 3 (K) - [ 1.042849190000000, 0.172676320000000, 0.243461290000000 ] - [ 0.243461290000000, 1.042849190000000, -0.172676320000000 ] - [ 0.172676320000000, -0.243461290000000, 1.042849190000000 ]- # 4 (K) - [ 1.042849190000000, -0.172676320000000, -0.243461290000000 ] - [ -0.243461290000000, 1.042849190000000, -0.172676320000000 ] - [ -0.172676320000000, -0.243461290000000, 1.042849190000000 ]- # 5 (K) - [ 1.043786410000000, 0.062736400000000, -0.271458700000000 ] - [ 0.271458700000000, 1.043786410000000, -0.062736400000000 ] - [ -0.062736400000000, -0.271458700000000, 1.043786410000000 ]- # 6 (K) - [ 1.043786410000000, -0.062736400000000, 0.271458700000000 ] - [ -0.271458700000000, 1.043786410000000, -0.062736400000000 ] - [ 0.062736400000000, -0.271458700000000, 1.043786410000000 ]- # 7 (K) - [ 1.043786410000000, -0.062736400000000, -0.271458700000000 ] - [ -0.271458700000000, 1.043786410000000, 0.062736400000000 ] - [ -0.062736400000000, 0.271458700000000, 1.043786410000000 ]- # 8 (K) - [ 1.043786410000000, 0.062736400000000, 0.271458700000000 ] - [ 0.271458700000000, 1.043786410000000, 0.062736400000000 ] - [ 0.062736400000000, 0.271458700000000, 1.043786410000000 ]- # 9 (Rb) - [ 1.360031710000000, -0.058957300000000, -0.151188100000000 ] - [ 0.151188100000000, 1.360031710000000, 0.058957300000000 ] - [ 0.058957300000000, -0.151188100000000, 1.360031710000000 ]- # 10 (Rb) - [ 1.360031710000000, 0.058957300000000, 0.151188100000000 ] - [ -0.151188100000000, 1.360031710000000, 0.058957300000000 ] - [ -0.058957300000000, -0.151188100000000, 1.360031710000000 ]- # 11 (Rb) - [ 1.360031710000000, 0.058957300000000, -0.151188100000000 ] - [ -0.151188100000000, 1.360031710000000, -0.058957300000000 ] - [ 0.058957300000000, 0.151188100000000, 1.360031710000000 ]- # 12 (Rb) - [ 1.360031710000000, -0.058957300000000, 0.151188100000000 ] - [ 0.151188100000000, 1.360031710000000, -0.058957300000000 ] - [ -0.058957300000000, 0.151188100000000, 1.360031710000000 ]- # 13 (Bi) - [ 2.094447170000000, -0.286317420000000, 0.500352650000000 ] - [ -0.500352650000000, 2.094447170000000, 0.286317420000000 ] - [ 0.286317420000000, 0.500352650000000, 2.094447170000000 ]- # 14 (Bi) - [ 2.094447170000000, 0.286317420000000, -0.500352650000000 ] - [ 0.500352650000000, 2.094447170000000, 0.286317420000000 ] - [ -0.286317420000000, 0.500352650000000, 2.094447170000000 ]- # 15 (Bi) - [ 2.094447170000000, 0.286317420000000, 0.500352650000000 ] - [ 0.500352650000000, 2.094447170000000, -0.286317420000000 ] - [ 0.286317420000000, -0.500352650000000, 2.094447170000000 ]- # 16 (Bi) - [ 2.094447170000000, -0.286317420000000, -0.500352650000000 ] - [ -0.500352650000000, 2.094447170000000, -0.286317420000000 ] - [ -0.286317420000000, -0.500352650000000, 2.094447170000000 ]- # 17 (Se) - [ -1.270261060000000, 0.051634580000000, 0.026309160000000 ] - [ -0.088584470000000, -2.742275340000000, 0.343103890000000 ] - [ -0.032203520000000, 0.725736490000000, -1.528578060000000 ]- # 18 (Se) - [ -1.528578060000000, 0.032203520000000, 0.725736490000000 ] - [ -0.026309160000000, -1.270261060000000, -0.051634580000000 ] - [ 0.343103890000000, 0.088584470000000, -2.742275340000000 ]- # 19 (Se) - [ -2.742275340000000, -0.343103890000000, 0.088584470000000 ] - [ -0.725736490000000, -1.528578060000000, -0.032203520000000 ] - [ -0.051634580000000, 0.026309160000000, -1.270261060000000 ]- # 20 (Se) - [ -1.270261060000000, -0.051634580000000, -0.026309160000000 ] - [ 0.088584470000000, -2.742275340000000, 0.343103890000000 ] - [ 0.032203520000000, 0.725736490000000, -1.528578060000000 ]- # 21 (Se) - [ -1.528578060000000, -0.032203520000000, -0.725736490000000 ] - [ 0.026309160000000, -1.270261060000000, -0.051634580000000 ] - [ -0.343103890000000, 0.088584470000000, -2.742275340000000 ]- # 22 (Se) - [ -2.742275340000000, 0.343103890000000, -0.088584470000000 ] - [ 0.725736490000000, -1.528578060000000, -0.032203520000000 ] - [ 0.051634580000000, 0.026309160000000, -1.270261060000000 ]- # 23 (Se) - [ -1.270261060000000, -0.051634580000000, 0.026309160000000 ] - [ 0.088584470000000, -2.742275340000000, -0.343103890000000 ] - [ -0.032203520000000, -0.725736490000000, -1.528578060000000 ]- # 24 (Se) - [ -1.528578060000000, -0.032203520000000, 0.725736490000000 ] - [ 0.026309160000000, -1.270261060000000, 0.051634580000000 ] - [ 0.343103890000000, -0.088584470000000, -2.742275340000000 ]- # 25 (Se) - [ -2.742275340000000, 0.343103890000000, 0.088584470000000 ] - [ 0.725736490000000, -1.528578060000000, 0.032203520000000 ] - [ -0.051634580000000, -0.026309160000000, -1.270261060000000 ]- # 26 (Se) - [ -1.270261060000000, 0.051634580000000, -0.026309160000000 ] - [ -0.088584470000000, -2.742275340000000, -0.343103890000000 ] - [ 0.032203520000000, -0.725736490000000, -1.528578060000000 ]- # 27 (Se) - [ -1.528578060000000, 0.032203520000000, -0.725736490000000 ] - [ -0.026309160000000, -1.270261060000000, 0.051634580000000 ] - [ -0.343103890000000, -0.088584470000000, -2.742275340000000 ]- # 28 (Se) - [ -2.742275340000000, -0.343103890000000, -0.088584470000000 ] - [ -0.725736490000000, -1.528578060000000, 0.032203520000000 ] - [ 0.051634580000000, -0.026309160000000, -1.270261060000000 ]dielectric_constant: - [ 4.744347340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.744347340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.744347340000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0179133500000000, 0.0012717100000000, -0.0013223500000000 ] - [ 0.0004791500000000, 0.0001829200000000, 0.0001649600000000 ] - [ 0.0002237200000000, 0.0001661800000000, 0.0000523000000000 ] - [ -0.0001509400000000, -0.0000521900000000, 0.0001834800000000 ] - [ 0.0002256000000000, -0.0000719400000000, -0.0000170900000000 ] - [ -0.0008524700000000, -0.0002088600000000, -0.0001335200000000 ] - [ -0.0004276300000000, 0.0001099200000000, 0.0014989000000000 ] - [ 0.0033747500000000, -0.0012727400000000, -0.0000729700000000 ] - [ 0.0003855800000000, 0.0006356600000000, -0.0006676100000000 ] - [ 0.0000390600000000, 0.0006830500000000, -0.0000107200000000 ] - [ -0.0000522600000000, -0.0002548800000000, 0.0001151800000000 ] - [ 0.0009973900000000, -0.0001831800000000, -0.0005203300000000 ] - [ 0.0004051100000000, 0.0002061200000000, -0.0004141700000000 ] - [ -0.0009389300000000, 0.0000562800000000, 0.0022153400000000 ] - [ 0.0011674700000000, -0.0021924100000000, 0.0014366500000000 ] - [ 0.0001673800000000, -0.0012081200000000, 0.0000821700000000 ] - [ 0.0012701400000000, 0.0010417500000000, -0.0011377500000000 ] - [ 0.0023473400000000, 0.0009376100000000, -0.0012936600000000 ] - [ 0.0018183300000000, -0.0000581700000000, -0.0000007300000000 ] - [ 0.0068801300000000, 0.0016712900000000, 0.0013033900000000 ] - [ 0.0001241200000000, 0.0000289700000000, 0.0005382200000000 ] - [ -0.0001528500000000, 0.0000424800000000, -0.0000934500000000 ] - 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