# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4abfb88a-22c4-42c3-a0d0-53cfbb38634a/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 Na3AsS3 / P2_13 (198) / materials id 5830](https://mdr.nims.go.jp/datasets/71fb893c-5e12-43c0-8e6a-c01c19bb1697) ## 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: - [ 8.462776440000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.462776440000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.462776440000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.579410350000000, 0.579410350000000, 0.579410350000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.920589650000000, 0.420589650000000, 0.079410350000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.079410350000000, 0.920589650000000, 0.420589650000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.420589650000000, 0.079410350000000, 0.920589650000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.319158120000000, 0.319158120000000, 0.319158120000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.180841880000000, 0.680841880000000, 0.819158120000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.819158120000000, 0.180841880000000, 0.680841880000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.680841880000000, 0.819158120000000, 0.180841880000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.811853890000000, 0.811853890000000, 0.811853890000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.688146110000000, 0.188146110000000, 0.311853890000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.311853890000000, 0.688146110000000, 0.188146110000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.188146110000000, 0.311853890000000, 0.688146110000000 ] mass: 22.989769 - symbol: S # 13 coordinates: [ 0.775553480000000, 0.108140680000000, 0.001426610000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.724446520000000, 0.891859320000000, 0.501426610000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.275553480000000, 0.391859320000000, 0.998573390000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.108140680000000, 0.001426610000000, 0.775553480000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.224446520000000, 0.608140680000000, 0.498573390000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.498573390000000, 0.224446520000000, 0.608140680000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.608140680000000, 0.498573390000000, 0.224446520000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.891859320000000, 0.501426610000000, 0.724446520000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.998573390000000, 0.275553480000000, 0.391859320000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.391859320000000, 0.998573390000000, 0.275553480000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.001426610000000, 0.775553480000000, 0.108140680000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.501426610000000, 0.724446520000000, 0.891859320000000 ] mass: 32.065000 - symbol: As # 25 coordinates: [ 0.969707970000000, 0.530292030000000, 0.469707970000000 ] mass: 74.921600 - symbol: As # 26 coordinates: [ 0.469707970000000, 0.969707970000000, 0.530292030000000 ] mass: 74.921600 - symbol: As # 27 coordinates: [ 0.030292030000000, 0.030292030000000, 0.030292030000000 ] mass: 74.921600 - symbol: As # 28 coordinates: [ 0.530292030000000, 0.469707970000000, 0.969707970000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.118164529937648, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.118164529937648, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.118164529937648 ] # c*unit_cell: lattice: - [ 8.462776440000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.462776440000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.462776440000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.579410350000000, 0.579410350000000, 0.579410350000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.920589650000000, 0.420589650000000, 0.079410350000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.079410350000000, 0.920589650000000, 0.420589650000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.420589650000000, 0.079410350000000, 0.920589650000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.319158120000000, 0.319158120000000, 0.319158120000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.180841880000000, 0.680841880000000, 0.819158120000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.819158120000000, 0.180841880000000, 0.680841880000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.680841880000000, 0.819158120000000, 0.180841880000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.811853890000000, 0.811853890000000, 0.811853890000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.688146110000000, 0.188146110000000, 0.311853890000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.311853890000000, 0.688146110000000, 0.188146110000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.188146110000000, 0.311853890000000, 0.688146110000000 ] mass: 22.989769 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.775553480000000, 0.108140680000000, 0.001426610000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.724446520000000, 0.891859320000000, 0.501426610000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.275553480000000, 0.391859320000000, 0.998573390000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.108140680000000, 0.001426610000000, 0.775553480000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.224446520000000, 0.608140680000000, 0.498573390000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.498573390000000, 0.224446520000000, 0.608140680000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.608140680000000, 0.498573390000000, 0.224446520000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.891859320000000, 0.501426610000000, 0.724446520000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.998573390000000, 0.275553480000000, 0.391859320000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.391859320000000, 0.998573390000000, 0.275553480000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.001426610000000, 0.775553480000000, 0.108140680000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.501426610000000, 0.724446520000000, 0.891859320000000 ] mass: 32.065000 reduced_to: 24 - symbol: As # 25 coordinates: [ 0.969707970000000, 0.530292030000000, 0.469707970000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.469707970000000, 0.969707970000000, 0.530292030000000 ] mass: 74.921600 reduced_to: 26 - symbol: As # 27 coordinates: [ 0.030292030000000, 0.030292030000000, 0.030292030000000 ] mass: 74.921600 reduced_to: 27 - symbol: As # 28 coordinates: [ 0.530292030000000, 0.469707970000000, 0.969707970000000 ] mass: 74.921600 reduced_to: 28supercell: lattice: - [ 8.462776440000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.462776440000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.462776440000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.579410350000000, 0.579410350000000, 0.579410350000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.920589650000000, 0.420589650000000, 0.079410350000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.079410350000000, 0.920589650000000, 0.420589650000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.420589650000000, 0.079410350000000, 0.920589650000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.319158120000000, 0.319158120000000, 0.319158120000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.180841880000000, 0.680841880000000, 0.819158120000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.819158120000000, 0.180841880000000, 0.680841880000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.680841880000000, 0.819158120000000, 0.180841880000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.811853890000000, 0.811853890000000, 0.811853890000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.688146110000000, 0.188146110000000, 0.311853890000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.311853890000000, 0.688146110000000, 0.188146110000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.188146110000000, 0.311853890000000, 0.688146110000000 ] mass: 22.989769 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.775553480000000, 0.108140680000000, 0.001426610000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.724446520000000, 0.891859320000000, 0.501426610000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.275553480000000, 0.391859320000000, 0.998573390000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.108140680000000, 0.001426610000000, 0.775553480000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.224446520000000, 0.608140680000000, 0.498573390000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.498573390000000, 0.224446520000000, 0.608140680000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.608140680000000, 0.498573390000000, 0.224446520000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.891859320000000, 0.501426610000000, 0.724446520000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.998573390000000, 0.275553480000000, 0.391859320000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.391859320000000, 0.998573390000000, 0.275553480000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.001426610000000, 0.775553480000000, 0.108140680000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.501426610000000, 0.724446520000000, 0.891859320000000 ] mass: 32.065000 reduced_to: 24 - symbol: As # 25 coordinates: [ 0.969707970000000, 0.530292030000000, 0.469707970000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.469707970000000, 0.969707970000000, 0.530292030000000 ] mass: 74.921600 reduced_to: 26 - symbol: As # 27 coordinates: [ 0.030292030000000, 0.030292030000000, 0.030292030000000 ] mass: 74.921600 reduced_to: 27 - symbol: As # 28 coordinates: [ 0.530292030000000, 0.469707970000000, 0.969707970000000 ] mass: 74.921600 reduced_to: 28born_effective_charge:- # 1 (Na) - [ 1.373461890000000, -0.073389820000000, 0.141134010000000 ] - [ 0.141134000000000, 1.373461890000000, -0.073389820000000 ] - [ -0.073389820000000, 0.141134000000000, 1.373461890000000 ]- # 2 (Na) - [ 1.373461890000000, -0.073389820000000, -0.141134010000000 ] - [ 0.141134000000000, 1.373461890000000, 0.073389820000000 ] - [ 0.073389820000000, -0.141134000000000, 1.373461890000000 ]- # 3 (Na) - [ 1.373461890000000, 0.073389820000000, -0.141134010000000 ] - [ -0.141134000000000, 1.373461890000000, -0.073389820000000 ] - [ 0.073389820000000, 0.141134000000000, 1.373461890000000 ]- # 4 (Na) - [ 1.373461890000000, 0.073389820000000, 0.141134010000000 ] - [ -0.141134000000000, 1.373461890000000, 0.073389820000000 ] - [ -0.073389820000000, -0.141134000000000, 1.373461890000000 ]- # 5 (Na) - [ 1.029469030000000, -0.185263480000000, -0.217868020000000 ] - [ -0.217868020000000, 1.029469030000000, -0.185263480000000 ] - [ -0.185263480000000, -0.217868020000000, 1.029469030000000 ]- # 6 (Na) - [ 1.029469030000000, -0.185263480000000, 0.217868020000000 ] - [ -0.217868020000000, 1.029469030000000, 0.185263480000000 ] - [ 0.185263480000000, 0.217868020000000, 1.029469030000000 ]- # 7 (Na) - [ 1.029469030000000, 0.185263480000000, 0.217868020000000 ] - [ 0.217868020000000, 1.029469030000000, -0.185263480000000 ] - [ 0.185263480000000, -0.217868020000000, 1.029469030000000 ]- # 8 (Na) - [ 1.029469030000000, 0.185263480000000, -0.217868020000000 ] - [ 0.217868020000000, 1.029469030000000, 0.185263480000000 ] - [ -0.185263480000000, 0.217868020000000, 1.029469030000000 ]- # 9 (Na) - [ 1.035393560000000, 0.044575320000000, 0.255188290000000 ] - [ 0.255188290000000, 1.035393560000000, 0.044575320000000 ] - [ 0.044575320000000, 0.255188290000000, 1.035393560000000 ]- # 10 (Na) - [ 1.035393560000000, 0.044575320000000, -0.255188290000000 ] - [ 0.255188290000000, 1.035393560000000, -0.044575320000000 ] - [ -0.044575320000000, -0.255188290000000, 1.035393560000000 ]- # 11 (Na) - [ 1.035393560000000, -0.044575320000000, -0.255188290000000 ] - [ -0.255188290000000, 1.035393560000000, 0.044575320000000 ] - [ -0.044575320000000, 0.255188290000000, 1.035393560000000 ]- # 12 (Na) - [ 1.035393560000000, -0.044575320000000, 0.255188290000000 ] - [ -0.255188290000000, 1.035393560000000, -0.044575320000000 ] - [ 0.044575320000000, -0.255188290000000, 1.035393560000000 ]- # 13 (S) - [ -2.700651290000000, 0.285996280000000, -0.109361680000000 ] - [ 0.640118190000000, -1.390615630000000, -0.066229960000000 ] - [ 0.107207430000000, 0.025476820000000, -1.227784280000000 ]- # 14 (S) - [ -2.700651290000000, 0.285996280000000, 0.109361680000000 ] - [ 0.640118190000000, -1.390615630000000, 0.066229960000000 ] - [ -0.107207430000000, -0.025476820000000, -1.227784280000000 ]- # 15 (S) - [ -2.700651290000000, -0.285996280000000, 0.109361680000000 ] - [ -0.640118190000000, -1.390615630000000, -0.066229960000000 ] - [ -0.107207430000000, 0.025476820000000, -1.227784280000000 ]- # 16 (S) - [ -1.390615630000000, -0.066229960000000, 0.640118190000000 ] - [ 0.025476820000000, -1.227784280000000, 0.107207430000000 ] - [ 0.285996280000000, -0.109361680000000, -2.700651290000000 ]- # 17 (S) - [ -2.700651290000000, -0.285996280000000, -0.109361680000000 ] - [ -0.640118190000000, -1.390615630000000, 0.066229960000000 ] - [ 0.107207430000000, -0.025476820000000, -1.227784280000000 ]- # 18 (S) - [ -1.227784280000000, 0.107207430000000, -0.025476820000000 ] - [ -0.109361680000000, -2.700651290000000, -0.285996280000000 ] - [ 0.066229960000000, -0.640118190000000, -1.390615630000000 ]- # 19 (S) - [ -1.390615630000000, 0.066229960000000, -0.640118190000000 ] - [ -0.025476820000000, -1.227784280000000, 0.107207430000000 ] - [ -0.285996280000000, -0.109361680000000, -2.700651290000000 ]- # 20 (S) - [ -1.390615630000000, 0.066229960000000, 0.640118190000000 ] - [ -0.025476820000000, -1.227784280000000, -0.107207430000000 ] - [ 0.285996280000000, 0.109361680000000, -2.700651290000000 ]- # 21 (S) - [ -1.227784280000000, -0.107207430000000, 0.025476820000000 ] - [ 0.109361680000000, -2.700651290000000, -0.285996280000000 ] - [ -0.066229960000000, -0.640118190000000, -1.390615630000000 ]- # 22 (S) - [ -1.390615630000000, -0.066229960000000, -0.640118190000000 ] - [ 0.025476820000000, -1.227784280000000, -0.107207430000000 ] - [ -0.285996280000000, 0.109361680000000, -2.700651290000000 ]- # 23 (S) - [ -1.227784280000000, 0.107207430000000, 0.025476820000000 ] - [ -0.109361680000000, -2.700651290000000, 0.285996280000000 ] - [ -0.066229960000000, 0.640118190000000, -1.390615630000000 ]- # 24 (S) - [ -1.227784280000000, -0.107207430000000, -0.025476820000000 ] - [ 0.109361680000000, -2.700651290000000, 0.285996280000000 ] - [ 0.066229960000000, 0.640118190000000, -1.390615630000000 ]- # 25 (As) - [ 1.880726710000000, 0.370089770000000, -0.443916630000000 ] - [ 0.443916630000000, 1.880726710000000, 0.370089780000000 ] - [ -0.370089780000000, 0.443916630000000, 1.880726710000000 ]- # 26 (As) - [ 1.880726710000000, -0.370089770000000, 0.443916630000000 ] - [ -0.443916630000000, 1.880726710000000, 0.370089780000000 ] - [ 0.370089780000000, 0.443916630000000, 1.880726710000000 ]- # 27 (As) - [ 1.880726710000000, -0.370089770000000, -0.443916630000000 ] - [ -0.443916630000000, 1.880726710000000, -0.370089780000000 ] - [ -0.370089780000000, -0.443916630000000, 1.880726710000000 ]- # 28 (As) - [ 1.880726710000000, 0.370089770000000, 0.443916630000000 ] - [ 0.443916630000000, 1.880726710000000, -0.370089780000000 ] - [ 0.370089780000000, -0.443916630000000, 1.880726710000000 ]dielectric_constant: - [ 4.754587470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.754587470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.754587470000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0107904700000000, -0.0005698800000000, -0.0006056600000000 ] - [ -0.0001877400000000, -0.0001520900000000, 0.0003705100000000 ] - [ 0.0004559000000000, -0.0003726900000000, -0.0000817700000000 ] - [ -0.0000658700000000, 0.0000798700000000, -0.0001595700000000 ] - [ 0.0006918000000000, 0.0009235600000000, 0.0008864600000000 ] - [ 0.0010046700000000, -0.0002724300000000, -0.0004372300000000 ] - [ 0.0002017900000000, -0.0008905800000000, -0.0000061400000000 ] - [ -0.0004647100000000, 0.0001575900000000, -0.0006043500000000 ] - [ 0.0008465700000000, 0.0016794400000000, 0.0016993400000000 ] - [ -0.0003213500000000, -0.0001044900000000, -0.0001803800000000 ] - [ 0.0003032900000000, -0.0002171600000000, 0.0004790600000000 ] - [ 0.0010246100000000, 0.0005625400000000, -0.0004369700000000 ] - [ 0.0006626600000000, -0.0000874500000000, -0.0002689700000000 ] - [ 0.0020835700000000, 0.0008747500000000, -0.0004612000000000 ] - [ 0.0003024800000000, 0.0000738400000000, 0.0003203200000000 ] - [ -0.0004706400000000, -0.0001264300000000, 0.0005808000000000 ] - [ -0.0037537200000000, -0.0016219800000000, 0.0003162800000000 ] - [ 0.0007608700000000, -0.0007413400000000, -0.0007638700000000 ] - [ 0.0002343000000000, -0.0001293700000000, -0.0005710700000000 ] - [ 0.0019198600000000, -0.0010611700000000, 0.0030527000000000 ] - [ -0.0003144500000000, 0.0005915600000000, 0.0004634400000000 ] - [ 0.0005061400000000, 0.0003766000000000, 0.0003739600000000 ] - 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