# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1fa86e8d-188d-487f-b7ec-70afd27a15bf/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 Na3AsSe3 / P2_13 (198) / materials id 8686](https://mdr.nims.go.jp/datasets/dbb24f6e-4fbe-4988-9851-a3ac6c07b8f7) ## 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: - [ 8.801916390000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.801916390000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.801916390000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.823681030000000, 0.176318970000000, 0.676318970000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.676318970000000, 0.823681030000000, 0.176318970000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.176318970000000, 0.676318970000000, 0.823681030000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.323681030000000, 0.323681030000000, 0.323681030000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.185526560000000, 0.314473440000000, 0.685526560000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.314473440000000, 0.685526560000000, 0.185526560000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.685526560000000, 0.185526560000000, 0.314473440000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.814473440000000, 0.814473440000000, 0.814473440000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.418128300000000, 0.081871700000000, 0.918128300000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.081871700000000, 0.918128300000000, 0.418128300000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.918128300000000, 0.418128300000000, 0.081871700000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.581871700000000, 0.581871700000000, 0.581871700000000 ] mass: 22.989769 - symbol: As # 13 coordinates: [ 0.031558610000000, 0.031558610000000, 0.031558610000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.468441390000000, 0.968441390000000, 0.531558610000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.968441390000000, 0.531558610000000, 0.468441390000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.531558610000000, 0.468441390000000, 0.968441390000000 ] mass: 74.921600 - symbol: Se # 17 coordinates: [ 0.271718330000000, 0.386017820000000, 0.000570390000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.771718330000000, 0.113982180000000, 0.999429610000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.728281670000000, 0.886017820000000, 0.499429610000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.113982180000000, 0.999429610000000, 0.771718330000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.499429610000000, 0.728281670000000, 0.886017820000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.999429610000000, 0.771718330000000, 0.113982180000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.386017820000000, 0.000570390000000, 0.271718330000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.000570390000000, 0.271718330000000, 0.386017820000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.886017820000000, 0.499429610000000, 0.728281670000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.613982180000000, 0.500570390000000, 0.228281670000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.500570390000000, 0.228281670000000, 0.613982180000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.228281670000000, 0.613982180000000, 0.500570390000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.113611622252640, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.113611622252640, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.113611622252640 ] # c*unit_cell: lattice: - [ 8.801916390000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.801916390000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.801916390000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.823681030000000, 0.176318970000000, 0.676318970000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.676318970000000, 0.823681030000000, 0.176318970000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.176318970000000, 0.676318970000000, 0.823681030000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.323681030000000, 0.323681030000000, 0.323681030000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.185526560000000, 0.314473440000000, 0.685526560000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.314473440000000, 0.685526560000000, 0.185526560000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.685526560000000, 0.185526560000000, 0.314473440000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.814473440000000, 0.814473440000000, 0.814473440000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.418128300000000, 0.081871700000000, 0.918128300000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.081871700000000, 0.918128300000000, 0.418128300000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.918128300000000, 0.418128300000000, 0.081871700000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.581871700000000, 0.581871700000000, 0.581871700000000 ] mass: 22.989769 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.031558610000000, 0.031558610000000, 0.031558610000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.468441390000000, 0.968441390000000, 0.531558610000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.968441390000000, 0.531558610000000, 0.468441390000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.531558610000000, 0.468441390000000, 0.968441390000000 ] mass: 74.921600 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.271718330000000, 0.386017820000000, 0.000570390000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.771718330000000, 0.113982180000000, 0.999429610000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.728281670000000, 0.886017820000000, 0.499429610000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.113982180000000, 0.999429610000000, 0.771718330000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.499429610000000, 0.728281670000000, 0.886017820000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.999429610000000, 0.771718330000000, 0.113982180000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.386017820000000, 0.000570390000000, 0.271718330000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.000570390000000, 0.271718330000000, 0.386017820000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.886017820000000, 0.499429610000000, 0.728281670000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.613982180000000, 0.500570390000000, 0.228281670000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.500570390000000, 0.228281670000000, 0.613982180000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.228281670000000, 0.613982180000000, 0.500570390000000 ] mass: 78.960000 reduced_to: 28supercell: lattice: - [ 8.801916390000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.801916390000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.801916390000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.823681030000000, 0.176318970000000, 0.676318970000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.676318970000000, 0.823681030000000, 0.176318970000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.176318970000000, 0.676318970000000, 0.823681030000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.323681030000000, 0.323681030000000, 0.323681030000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.185526560000000, 0.314473440000000, 0.685526560000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.314473440000000, 0.685526560000000, 0.185526560000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.685526560000000, 0.185526560000000, 0.314473440000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.814473440000000, 0.814473440000000, 0.814473440000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.418128300000000, 0.081871700000000, 0.918128300000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.081871700000000, 0.918128300000000, 0.418128300000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.918128300000000, 0.418128300000000, 0.081871700000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.581871700000000, 0.581871700000000, 0.581871700000000 ] mass: 22.989769 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.031558610000000, 0.031558610000000, 0.031558610000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.468441390000000, 0.968441390000000, 0.531558610000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.968441390000000, 0.531558610000000, 0.468441390000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.531558610000000, 0.468441390000000, 0.968441390000000 ] mass: 74.921600 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.271718330000000, 0.386017820000000, 0.000570390000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.771718330000000, 0.113982180000000, 0.999429610000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.728281670000000, 0.886017820000000, 0.499429610000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.113982180000000, 0.999429610000000, 0.771718330000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.499429610000000, 0.728281670000000, 0.886017820000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.999429610000000, 0.771718330000000, 0.113982180000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.386017820000000, 0.000570390000000, 0.271718330000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.000570390000000, 0.271718330000000, 0.386017820000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.886017820000000, 0.499429610000000, 0.728281670000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.613982180000000, 0.500570390000000, 0.228281670000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.500570390000000, 0.228281670000000, 0.613982180000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.228281670000000, 0.613982180000000, 0.500570390000000 ] mass: 78.960000 reduced_to: 28born_effective_charge:- # 1 (Na) - [ 1.044560130000000, 0.204987780000000, 0.235690010000000 ] - [ 0.235690010000000, 1.044560130000000, -0.204987780000000 ] - [ 0.204987780000000, -0.235690010000000, 1.044560130000000 ]- # 2 (Na) - [ 1.044560130000000, 0.204987780000000, -0.235690010000000 ] - [ 0.235690010000000, 1.044560130000000, 0.204987780000000 ] - [ -0.204987780000000, 0.235690010000000, 1.044560130000000 ]- # 3 (Na) - [ 1.044560130000000, -0.204987780000000, 0.235690010000000 ] - [ -0.235690010000000, 1.044560130000000, 0.204987780000000 ] - [ 0.204987780000000, 0.235690010000000, 1.044560130000000 ]- # 4 (Na) - [ 1.044560130000000, -0.204987780000000, -0.235690010000000 ] - [ -0.235690010000000, 1.044560130000000, -0.204987780000000 ] - [ -0.204987780000000, -0.235690010000000, 1.044560130000000 ]- # 5 (Na) - [ 1.052861060000000, -0.047172770000000, 0.291302030000000 ] - [ -0.291302030000000, 1.052861060000000, -0.047172770000000 ] - [ 0.047172770000000, -0.291302030000000, 1.052861060000000 ]- # 6 (Na) - [ 1.052861060000000, -0.047172770000000, -0.291302030000000 ] - [ -0.291302030000000, 1.052861060000000, 0.047172770000000 ] - [ -0.047172770000000, 0.291302030000000, 1.052861060000000 ]- # 7 (Na) - [ 1.052861060000000, 0.047172770000000, -0.291302030000000 ] - [ 0.291302030000000, 1.052861060000000, -0.047172770000000 ] - [ -0.047172770000000, -0.291302030000000, 1.052861060000000 ]- # 8 (Na) - [ 1.052861060000000, 0.047172770000000, 0.291302030000000 ] - [ 0.291302030000000, 1.052861060000000, 0.047172770000000 ] - [ 0.047172770000000, 0.291302030000000, 1.052861060000000 ]- # 9 (Na) - [ 1.404590730000000, 0.086712570000000, 0.182293300000000 ] - [ -0.182293300000000, 1.404590730000000, 0.086712570000000 ] - [ -0.086712570000000, -0.182293300000000, 1.404590730000000 ]- # 10 (Na) - [ 1.404590730000000, 0.086712570000000, -0.182293300000000 ] - [ -0.182293300000000, 1.404590730000000, -0.086712570000000 ] - [ 0.086712570000000, 0.182293300000000, 1.404590730000000 ]- # 11 (Na) - [ 1.404590730000000, -0.086712570000000, -0.182293300000000 ] - [ 0.182293300000000, 1.404590730000000, 0.086712570000000 ] - [ 0.086712570000000, -0.182293300000000, 1.404590730000000 ]- # 12 (Na) - [ 1.404590730000000, -0.086712570000000, 0.182293300000000 ] - [ 0.182293300000000, 1.404590730000000, -0.086712570000000 ] - [ -0.086712570000000, 0.182293300000000, 1.404590730000000 ]- # 13 (As) - [ 1.853781960000000, -0.382572410000000, -0.492363450000000 ] - [ -0.492363450000000, 1.853781960000000, -0.382572410000000 ] - [ -0.382572410000000, -0.492363450000000, 1.853781960000000 ]- # 14 (As) - [ 1.853781960000000, -0.382572410000000, 0.492363450000000 ] - [ -0.492363450000000, 1.853781960000000, 0.382572410000000 ] - [ 0.382572410000000, 0.492363450000000, 1.853781960000000 ]- # 15 (As) - [ 1.853781960000000, 0.382572410000000, -0.492363450000000 ] - [ 0.492363450000000, 1.853781960000000, 0.382572410000000 ] - [ -0.382572410000000, 0.492363450000000, 1.853781960000000 ]- # 16 (As) - [ 1.853781960000000, 0.382572410000000, 0.492363450000000 ] - [ 0.492363450000000, 1.853781960000000, -0.382572410000000 ] - [ 0.382572410000000, -0.492363450000000, 1.853781960000000 ]- # 17 (Se) - [ -2.742804530000000, -0.277084830000000, 0.083471380000000 ] - [ -0.675053380000000, -1.402999530000000, -0.089884490000000 ] - [ -0.094970470000000, 0.030602480000000, -1.209989820000000 ]- # 18 (Se) - [ -2.742804530000000, 0.277084830000000, -0.083471380000000 ] - [ 0.675053380000000, -1.402999530000000, -0.089884490000000 ] - [ 0.094970470000000, 0.030602480000000, -1.209989820000000 ]- # 19 (Se) - [ -2.742804530000000, 0.277084830000000, 0.083471380000000 ] - [ 0.675053380000000, -1.402999530000000, 0.089884490000000 ] - [ -0.094970470000000, -0.030602480000000, -1.209989820000000 ]- # 20 (Se) - [ -1.402999530000000, -0.089884490000000, 0.675053380000000 ] - [ 0.030602480000000, -1.209989820000000, 0.094970470000000 ] - [ 0.277084830000000, -0.083471380000000, -2.742804530000000 ]- # 21 (Se) - [ -1.209989820000000, -0.094970470000000, -0.030602480000000 ] - [ 0.083471380000000, -2.742804530000000, 0.277084830000000 ] - [ 0.089884490000000, 0.675053380000000, -1.402999530000000 ]- # 22 (Se) - [ -1.209989820000000, 0.094970470000000, 0.030602480000000 ] - [ -0.083471380000000, -2.742804530000000, 0.277084830000000 ] - [ -0.089884490000000, 0.675053380000000, -1.402999530000000 ]- # 23 (Se) - [ -1.402999530000000, -0.089884490000000, -0.675053380000000 ] - [ 0.030602480000000, -1.209989820000000, -0.094970470000000 ] - [ -0.277084830000000, 0.083471380000000, -2.742804530000000 ]- # 24 (Se) - [ -1.209989820000000, -0.094970470000000, 0.030602480000000 ] - [ 0.083471380000000, -2.742804530000000, -0.277084830000000 ] - [ -0.089884490000000, -0.675053380000000, -1.402999530000000 ]- # 25 (Se) - [ -1.402999530000000, 0.089884490000000, 0.675053380000000 ] - [ -0.030602480000000, -1.209989820000000, -0.094970470000000 ] - [ 0.277084830000000, 0.083471380000000, -2.742804530000000 ]- # 26 (Se) - [ -1.402999530000000, 0.089884490000000, -0.675053380000000 ] - [ -0.030602480000000, -1.209989820000000, 0.094970470000000 ] - [ -0.277084830000000, -0.083471380000000, -2.742804530000000 ]- # 27 (Se) - [ -1.209989820000000, 0.094970470000000, -0.030602480000000 ] - [ -0.083471380000000, -2.742804530000000, -0.277084830000000 ] - [ 0.089884490000000, -0.675053380000000, -1.402999530000000 ]- # 28 (Se) - [ -2.742804530000000, -0.277084830000000, -0.083471380000000 ] - [ -0.675053380000000, -1.402999530000000, 0.089884490000000 ] - [ 0.094970470000000, -0.030602480000000, -1.209989820000000 ]dielectric_constant: - [ 5.851525440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.851525440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.851525440000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0189478600000000, -0.0025201200000000, -0.0024490700000000 ] - [ -0.0008667900000000, 0.0007706600000000, -0.0004605900000000 ] - [ -0.0005736200000000, -0.0011607600000000, 0.0007659800000000 ] - [ 0.0012700500000000, 0.0004647600000000, 0.0011580200000000 ] - [ 0.0041450500000000, 0.0013777300000000, -0.0000057700000000 ] - [ 0.0000304000000000, 0.0002862000000000, 0.0001962600000000 ] - [ -0.0001116400000000, 0.0000718400000000, 0.0016104600000000 ] - [ -0.0010497800000000, 0.0001931900000000, -0.0003392900000000 ] - [ 0.0000111900000000, 0.0011403500000000, -0.0013151500000000 ] - [ 0.0011888300000000, -0.0013830700000000, -0.0013979900000000 ] - [ -0.0010114800000000, -0.0007079400000000, 0.0008237700000000 ] - [ 0.0008128100000000, 0.0003907200000000, 0.0007382300000000 ] - [ -0.0018733700000000, -0.0001917900000000, 0.0025827300000000 ] - [ 0.0015311200000000, 0.0032644100000000, 0.0013932500000000 ] - [ 0.0006143900000000, 0.0013564000000000, 0.0004479700000000 ] - [ 0.0000348000000000, 0.0001861200000000, 0.0000712100000000 ] - [ -0.0002818900000000, 0.0001103300000000, 0.0003650400000000 ] - [ 0.0023681200000000, 0.0003094300000000, -0.0020378700000000 ] - [ 0.0007035400000000, 0.0002661600000000, -0.0001710500000000 ] - [ 0.0024980600000000, -0.0014062700000000, -0.0007026400000000 ] - [ -0.0002478300000000, -0.0003940100000000, 0.0000789400000000 ] - [ 0.0000563300000000, 0.0004912000000000, -0.0006082100000000 ] - 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