# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/550ea6dc-97c0-4169-be03-32d9bc70913d/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 K3AsSe3 / P2_13 (198) / materials id 18594](https://mdr.nims.go.jp/datasets/db7d242b-e115-499f-8672-f4a897973f80) ## 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: - [ 9.711777079999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.711777079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.711777079999999 ] # c points: - symbol: K # 1 coordinates: [ 0.817095950000000, 0.182904050000000, 0.682904050000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.682904050000000, 0.817095950000000, 0.182904050000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.182904050000000, 0.682904050000000, 0.817095950000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.317095950000000, 0.317095950000000, 0.317095950000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.186378240000000, 0.313621760000000, 0.686378240000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.313621760000000, 0.686378240000000, 0.186378240000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.686378240000000, 0.186378240000000, 0.313621760000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.813621760000000, 0.813621760000000, 0.813621760000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.422580210000000, 0.077419790000000, 0.922580210000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.077419790000000, 0.922580210000000, 0.422580210000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.922580210000000, 0.422580210000000, 0.077419790000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.577419790000000, 0.577419790000000, 0.577419790000000 ] mass: 39.098300 - symbol: As # 13 coordinates: [ 0.024342740000000, 0.024342740000000, 0.024342740000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.475657260000000, 0.975657260000000, 0.524342740000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.975657260000000, 0.524342740000000, 0.475657260000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.524342740000000, 0.475657260000000, 0.975657260000000 ] mass: 74.921600 - symbol: Se # 17 coordinates: [ 0.288798170000000, 0.399206850000000, 0.994581170000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.788798170000000, 0.100793150000000, 0.005418830000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.711201830000000, 0.899206850000000, 0.505418830000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.100793150000000, 0.005418830000000, 0.788798170000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.505418830000000, 0.711201830000000, 0.899206850000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.005418830000000, 0.788798170000000, 0.100793150000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.399206850000000, 0.994581170000000, 0.288798170000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.994581170000000, 0.288798170000000, 0.399206850000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.899206850000000, 0.505418830000000, 0.711201830000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.600793150000000, 0.494581170000000, 0.211201830000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.494581170000000, 0.211201830000000, 0.600793150000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.211201830000000, 0.600793150000000, 0.494581170000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.102967767048459, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.102967767048459, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.102967767048459 ] # c*unit_cell: lattice: - [ 9.711777079999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.711777079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.711777079999999 ] # c points: - symbol: K # 1 coordinates: [ 0.817095950000000, 0.182904050000000, 0.682904050000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.682904050000000, 0.817095950000000, 0.182904050000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.182904050000000, 0.682904050000000, 0.817095950000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.317095950000000, 0.317095950000000, 0.317095950000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.186378240000000, 0.313621760000000, 0.686378240000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.313621760000000, 0.686378240000000, 0.186378240000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.686378240000000, 0.186378240000000, 0.313621760000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.813621760000000, 0.813621760000000, 0.813621760000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.422580210000000, 0.077419790000000, 0.922580210000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.077419790000000, 0.922580210000000, 0.422580210000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.922580210000000, 0.422580210000000, 0.077419790000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.577419790000000, 0.577419790000000, 0.577419790000000 ] mass: 39.098300 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.024342740000000, 0.024342740000000, 0.024342740000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.475657260000000, 0.975657260000000, 0.524342740000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.975657260000000, 0.524342740000000, 0.475657260000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.524342740000000, 0.475657260000000, 0.975657260000000 ] mass: 74.921600 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.288798170000000, 0.399206850000000, 0.994581170000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.788798170000000, 0.100793150000000, 0.005418830000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.711201830000000, 0.899206850000000, 0.505418830000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.100793150000000, 0.005418830000000, 0.788798170000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.505418830000000, 0.711201830000000, 0.899206850000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.005418830000000, 0.788798170000000, 0.100793150000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.399206850000000, 0.994581170000000, 0.288798170000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.994581170000000, 0.288798170000000, 0.399206850000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.899206850000000, 0.505418830000000, 0.711201830000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.600793150000000, 0.494581170000000, 0.211201830000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.494581170000000, 0.211201830000000, 0.600793150000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.211201830000000, 0.600793150000000, 0.494581170000000 ] mass: 78.960000 reduced_to: 28supercell: lattice: - [ 9.711777079999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.711777079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.711777079999999 ] # c points: - symbol: K # 1 coordinates: [ 0.817095950000000, 0.182904050000000, 0.682904050000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.682904050000000, 0.817095950000000, 0.182904050000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.182904050000000, 0.682904050000000, 0.817095950000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.317095950000000, 0.317095950000000, 0.317095950000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.186378240000000, 0.313621760000000, 0.686378240000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.313621760000000, 0.686378240000000, 0.186378240000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.686378240000000, 0.186378240000000, 0.313621760000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.813621760000000, 0.813621760000000, 0.813621760000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.422580210000000, 0.077419790000000, 0.922580210000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.077419790000000, 0.922580210000000, 0.422580210000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.922580210000000, 0.422580210000000, 0.077419790000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.577419790000000, 0.577419790000000, 0.577419790000000 ] mass: 39.098300 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.024342740000000, 0.024342740000000, 0.024342740000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.475657260000000, 0.975657260000000, 0.524342740000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.975657260000000, 0.524342740000000, 0.475657260000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.524342740000000, 0.475657260000000, 0.975657260000000 ] mass: 74.921600 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.288798170000000, 0.399206850000000, 0.994581170000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.788798170000000, 0.100793150000000, 0.005418830000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.711201830000000, 0.899206850000000, 0.505418830000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.100793150000000, 0.005418830000000, 0.788798170000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.505418830000000, 0.711201830000000, 0.899206850000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.005418830000000, 0.788798170000000, 0.100793150000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.399206850000000, 0.994581170000000, 0.288798170000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.994581170000000, 0.288798170000000, 0.399206850000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.899206850000000, 0.505418830000000, 0.711201830000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.600793150000000, 0.494581170000000, 0.211201830000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.494581170000000, 0.211201830000000, 0.600793150000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.211201830000000, 0.600793150000000, 0.494581170000000 ] mass: 78.960000 reduced_to: 28born_effective_charge:- # 1 (K) - [ 1.019383760000000, 0.227197130000000, 0.227206860000000 ] - [ 0.227206860000000, 1.019383760000000, -0.227197130000000 ] - [ 0.227197130000000, -0.227206860000000, 1.019383760000000 ]- # 2 (K) - [ 1.019383760000000, 0.227197130000000, -0.227206860000000 ] - [ 0.227206860000000, 1.019383760000000, 0.227197130000000 ] - [ -0.227197130000000, 0.227206860000000, 1.019383760000000 ]- # 3 (K) - [ 1.019383760000000, -0.227197130000000, 0.227206860000000 ] - [ -0.227206860000000, 1.019383760000000, 0.227197130000000 ] - [ 0.227197130000000, 0.227206860000000, 1.019383760000000 ]- # 4 (K) - [ 1.019383760000000, -0.227197130000000, -0.227206860000000 ] - [ -0.227206860000000, 1.019383760000000, -0.227197130000000 ] - [ -0.227197130000000, -0.227206860000000, 1.019383760000000 ]- # 5 (K) - [ 1.032834250000000, -0.046000170000000, 0.241871880000000 ] - [ -0.241871880000000, 1.032834250000000, -0.046000170000000 ] - [ 0.046000170000000, -0.241871880000000, 1.032834250000000 ]- # 6 (K) - [ 1.032834250000000, -0.046000170000000, -0.241871880000000 ] - [ -0.241871880000000, 1.032834250000000, 0.046000170000000 ] - [ -0.046000170000000, 0.241871880000000, 1.032834250000000 ]- # 7 (K) - [ 1.032834250000000, 0.046000170000000, -0.241871880000000 ] - [ 0.241871880000000, 1.032834250000000, -0.046000170000000 ] - [ -0.046000170000000, -0.241871880000000, 1.032834250000000 ]- # 8 (K) - [ 1.032834250000000, 0.046000170000000, 0.241871880000000 ] - [ 0.241871880000000, 1.032834250000000, 0.046000170000000 ] - [ 0.046000170000000, 0.241871880000000, 1.032834250000000 ]- # 9 (K) - [ 1.366904490000000, 0.080933000000000, 0.144708570000000 ] - [ -0.144708570000000, 1.366904490000000, 0.080933000000000 ] - [ -0.080933000000000, -0.144708570000000, 1.366904490000000 ]- # 10 (K) - [ 1.366904490000000, 0.080933000000000, -0.144708570000000 ] - [ -0.144708570000000, 1.366904490000000, -0.080933000000000 ] - [ 0.080933000000000, 0.144708570000000, 1.366904490000000 ]- # 11 (K) - [ 1.366904490000000, -0.080933000000000, -0.144708570000000 ] - [ 0.144708570000000, 1.366904490000000, 0.080933000000000 ] - [ 0.080933000000000, -0.144708570000000, 1.366904490000000 ]- # 12 (K) - [ 1.366904490000000, -0.080933000000000, 0.144708570000000 ] - [ 0.144708570000000, 1.366904490000000, -0.080933000000000 ] - [ -0.080933000000000, 0.144708570000000, 1.366904490000000 ]- # 13 (As) - [ 1.443889720000000, -0.634349080000000, -0.654702240000000 ] - [ -0.654702240000000, 1.443889720000000, -0.634349080000000 ] - [ -0.634349080000000, -0.654702240000000, 1.443889720000000 ]- # 14 (As) - [ 1.443889720000000, -0.634349080000000, 0.654702240000000 ] - [ -0.654702240000000, 1.443889720000000, 0.634349080000000 ] - [ 0.634349080000000, 0.654702240000000, 1.443889720000000 ]- # 15 (As) - [ 1.443889720000000, 0.634349080000000, -0.654702240000000 ] - [ 0.654702240000000, 1.443889720000000, 0.634349080000000 ] - [ -0.634349080000000, 0.654702240000000, 1.443889720000000 ]- # 16 (As) - [ 1.443889720000000, 0.634349080000000, 0.654702240000000 ] - [ 0.654702240000000, 1.443889720000000, -0.634349080000000 ] - [ 0.634349080000000, -0.654702240000000, 1.443889720000000 ]- # 17 (Se) - [ -2.386836010000000, -0.292342920000000, 0.008397330000000 ] - [ -0.679360870000000, -1.352242440000000, -0.039254100000000 ] - [ -0.224237010000000, -0.034829330000000, -1.123933770000000 ]- # 18 (Se) - [ -2.386836010000000, 0.292342920000000, -0.008397330000000 ] - [ 0.679360870000000, -1.352242440000000, -0.039254100000000 ] - [ 0.224237010000000, -0.034829330000000, -1.123933770000000 ]- # 19 (Se) - [ -2.386836010000000, 0.292342920000000, 0.008397330000000 ] - [ 0.679360870000000, -1.352242440000000, 0.039254100000000 ] - [ -0.224237010000000, 0.034829330000000, -1.123933770000000 ]- # 20 (Se) - [ -1.352242440000000, -0.039254100000000, 0.679360870000000 ] - [ -0.034829330000000, -1.123933770000000, 0.224237010000000 ] - [ 0.292342920000000, -0.008397330000000, -2.386836010000000 ]- # 21 (Se) - [ -1.123933770000000, -0.224237010000000, 0.034829330000000 ] - [ 0.008397330000000, -2.386836010000000, 0.292342920000000 ] - [ 0.039254100000000, 0.679360870000000, -1.352242440000000 ]- # 22 (Se) - [ -1.123933770000000, 0.224237010000000, -0.034829330000000 ] - [ -0.008397330000000, -2.386836010000000, 0.292342920000000 ] - [ -0.039254100000000, 0.679360870000000, -1.352242440000000 ]- # 23 (Se) - [ -1.352242440000000, -0.039254100000000, -0.679360870000000 ] - [ -0.034829330000000, -1.123933770000000, -0.224237010000000 ] - [ -0.292342920000000, 0.008397330000000, -2.386836010000000 ]- # 24 (Se) - [ -1.123933770000000, -0.224237010000000, -0.034829330000000 ] - [ 0.008397330000000, -2.386836010000000, -0.292342920000000 ] - [ -0.039254100000000, -0.679360870000000, -1.352242440000000 ]- # 25 (Se) - [ -1.352242440000000, 0.039254100000000, 0.679360870000000 ] - [ 0.034829330000000, -1.123933770000000, -0.224237010000000 ] - [ 0.292342920000000, 0.008397330000000, -2.386836010000000 ]- # 26 (Se) - [ -1.352242440000000, 0.039254100000000, -0.679360870000000 ] - [ 0.034829330000000, -1.123933770000000, 0.224237010000000 ] - [ -0.292342920000000, -0.008397330000000, -2.386836010000000 ]- # 27 (Se) - [ -1.123933770000000, 0.224237010000000, 0.034829330000000 ] - [ -0.008397330000000, -2.386836010000000, -0.292342920000000 ] - [ 0.039254100000000, -0.679360870000000, -1.352242440000000 ]- # 28 (Se) - [ -2.386836010000000, -0.292342920000000, -0.008397330000000 ] - [ -0.679360870000000, -1.352242440000000, 0.039254100000000 ] - [ 0.224237010000000, 0.034829330000000, -1.123933770000000 ]dielectric_constant: - [ 4.159319830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.159319830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.159319830000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0201684700000000, -0.0020637600000000, -0.0020071400000000 ] - [ -0.0002205900000000, 0.0000694800000000, 0.0002178400000000 ] - [ 0.0002618700000000, -0.0001362300000000, 0.0000691000000000 ] - [ 0.0005334200000000, -0.0002188900000000, 0.0001373400000000 ] - [ 0.0036386300000000, 0.0013078100000000, -0.0000831600000000 ] - [ 0.0002592700000000, 0.0000979300000000, -0.0000149500000000 ] - [ -0.0005069200000000, -0.0001217300000000, 0.0015630200000000 ] - [ -0.0009512500000000, 0.0001937200000000, -0.0001630900000000 ] - [ 0.0010589300000000, 0.0002672600000000, -0.0006145100000000 ] - [ 0.0004137000000000, -0.0005249200000000, -0.0005906400000000 ] - [ -0.0001621500000000, 0.0001954400000000, 0.0001561400000000 ] - [ 0.0000998600000000, -0.0006094000000000, 0.0000392300000000 ] - [ -0.0013738200000000, 0.0000041400000000, 0.0022099300000000 ] - [ 0.0005368800000000, 0.0020247100000000, 0.0016037600000000 ] - [ 0.0005377000000000, 0.0009593400000000, 0.0003386800000000 ] - [ 0.0004438300000000, 0.0000665900000000, -0.0001482700000000 ] - [ -0.0007895000000000, -0.0000332300000000, -0.0000033500000000 ] - [ 0.0017147000000000, 0.0003741300000000, -0.0012559900000000 ] - [ 0.0011940800000000, 0.0004852800000000, 0.0000957000000000 ] - [ 0.0034681300000000, -0.0017056800000000, -0.0005674200000000 ] - [ -0.0000995400000000, -0.0000181500000000, -0.0000113700000000 ] - [ 0.0002097800000000, 0.0001967600000000, -0.0003768300000000 ] - 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