# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3a7e61bb-ff57-4ef7-9bcc-11de496c01a7/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 CsAuCl3 / I4/mmm (139) / materials id 23484](https://mdr.nims.go.jp/datasets/876eee2a-ca93-48c8-912e-f3f1240e6598) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.654663400000000, 3.654663400000000, 5.417182900000000 ] # a - [ 3.654663400000000, -3.654663400000000, 5.417182900000000 ] # b - [ 3.654663400000000, 3.654663400000000, -5.417182900000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.288104050000000, 0.288104050000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.711895950000000, 0.711895950000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.774395430000000, 0.774395430000000, 0.548790860000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.774395430000000, 0.225604570000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.225604570000000, 0.225604570000000, 0.451209140000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.225604570000000, 0.774395430000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Au # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.136811504993866, 0.092298895796928 ] # a* - [ 0.136811504993866, 0.000000000000000, 0.092298895796928 ] # b* - [ 0.136811504993866, 0.136811504993866, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.309326800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.309326800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.834365800000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.288104050000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.211895950000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.774395430000000, 0.774395430000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.725604570000000, 0.274395430000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.225604570000000, 0.225604570000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.774395430000000, 0.225604570000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.788104050000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.711895950000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.274395430000000, 0.274395430000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.225604570000000, 0.774395430000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.725604570000000, 0.725604570000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.274395430000000, 0.725604570000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cs # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 14 - symbol: Au # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 18 - symbol: Au # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 18supercell: lattice: - [ 14.618653600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.618653600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.834365800000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.288104050000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.288104050000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.288104050000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.288104050000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.211895950000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.211895950000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.211895950000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.211895950000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.387197715000000, 0.387197715000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.887197715000000, 0.387197715000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.387197715000000, 0.887197715000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.887197715000000, 0.887197715000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.362802285000000, 0.137197715000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.862802285000000, 0.137197715000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.362802285000000, 0.637197715000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.862802285000000, 0.637197715000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.112802285000000, 0.112802285000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.612802285000000, 0.112802285000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.112802285000000, 0.612802285000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.612802285000000, 0.612802285000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.387197715000000, 0.112802285000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.887197715000000, 0.112802285000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.387197715000000, 0.612802285000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.887197715000000, 0.612802285000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.788104050000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.788104050000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.788104050000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.788104050000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.711895950000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.711895950000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.711895950000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.711895950000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 33 coordinates: [ 0.137197715000000, 0.137197715000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 34 coordinates: [ 0.637197715000000, 0.137197715000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 35 coordinates: [ 0.137197715000000, 0.637197715000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 36 coordinates: [ 0.637197715000000, 0.637197715000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 37 coordinates: [ 0.112802285000000, 0.387197715000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 38 coordinates: [ 0.612802285000000, 0.387197715000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 39 coordinates: [ 0.112802285000000, 0.887197715000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 40 coordinates: [ 0.612802285000000, 0.887197715000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 41 coordinates: [ 0.362802285000000, 0.362802285000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 42 coordinates: [ 0.862802285000000, 0.362802285000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 43 coordinates: [ 0.362802285000000, 0.862802285000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 44 coordinates: [ 0.862802285000000, 0.862802285000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 45 coordinates: [ 0.137197715000000, 0.362802285000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 46 coordinates: [ 0.637197715000000, 0.362802285000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 47 coordinates: [ 0.137197715000000, 0.862802285000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 48 coordinates: [ 0.637197715000000, 0.862802285000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cs # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Au # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 69born_effective_charge:- # 1 (Cl) - [ -1.089604540000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.089604540000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.475527350000000 ]- # 2 (Cl) - [ -1.089604540000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.089604540000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.475527350000000 ]- # 3 (Cl) - [ -0.376878070000000, -0.408204860000000, 0.000000000000000 ] - [ -0.408204860000000, -0.376878070000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.567796460000000 ]- # 4 (Cl) - [ -0.376878070000000, 0.408204860000000, 0.000000000000000 ] - [ 0.408204860000000, -0.376878070000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.567796460000000 ]- # 5 (Cl) - [ -0.376878070000000, -0.408204860000000, 0.000000000000000 ] - [ -0.408204860000000, -0.376878070000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.567796460000000 ]- # 6 (Cl) - [ -0.376878070000000, 0.408204860000000, 0.000000000000000 ] - [ 0.408204860000000, -0.376878070000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.567796460000000 ]- # 7 (Cs) - [ 1.387868410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.387868410000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.395322970000000 ]- # 8 (Cs) - [ 1.387868410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.387868410000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.395322970000000 ]- # 9 (Au) - [ -2.038774050000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.038774050000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.755696010000000 ]- # 10 (Au) - [ 2.949758600000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.949758600000000, -0.000000000000000 ] - 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