# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1c3dd727-3d5e-40d6-ac5e-76b569fd8d3a/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 Cs3Sb2Cl9 / P-3m1 (164) / materials id 27629](https://mdr.nims.go.jp/datasets/1b4bc205-4881-49f0-8bf1-77fb81d5ba59) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.549324790000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.774662400000000, 6.537907050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.241771310000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.826579930000000, 0.173420070000000, 0.835330710000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.826579930000000, 0.653159840000000, 0.835330710000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.346840160000000, 0.173420070000000, 0.835330710000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.653159840000000, 0.826579930000000, 0.164669290000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.173420070000000, 0.346840160000000, 0.164669290000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.173420070000000, 0.826579930000000, 0.164669290000000 ] mass: 35.453000 - symbol: Sb # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.684971580000000 ] mass: 121.760000 - symbol: Sb # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.315028420000000 ] mass: 121.760000 - symbol: Cs # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.164387800000000 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.835612200000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.132462177455211, 0.076477073907362, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.152954147612117, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.108204365424835 ] # c*unit_cell: lattice: - [ 7.549324790000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.774662400000000, 6.537907050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.241771310000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.826579930000000, 0.173420070000000, 0.835330710000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.826579930000000, 0.653159840000000, 0.835330710000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.346840160000000, 0.173420070000000, 0.835330710000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.653159840000000, 0.826579930000000, 0.164669290000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.173420070000000, 0.346840160000000, 0.164669290000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.173420070000000, 0.826579930000000, 0.164669290000000 ] mass: 35.453000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.684971580000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.315028420000000 ] mass: 121.760000 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.164387800000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.835612200000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 14supercell: lattice: - [ 15.098649580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.549324800000000, 13.075814100000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.483542620000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.413289965000000, 0.086710035000000, 0.417665355000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.913289965000000, 0.086710035000000, 0.417665355000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.413289965000000, 0.586710035000000, 0.417665355000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.913289965000000, 0.586710035000000, 0.417665355000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.413289965000000, 0.086710035000000, 0.917665355000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.913289965000000, 0.086710035000000, 0.917665355000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.413289965000000, 0.586710035000000, 0.917665355000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.913289965000000, 0.586710035000000, 0.917665355000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 9 coordinates: [ 0.413289965000000, 0.326579920000000, 0.417665355000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.913289965000000, 0.326579920000000, 0.417665355000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.413289965000000, 0.826579920000000, 0.417665355000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.913289965000000, 0.826579920000000, 0.417665355000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.413289965000000, 0.326579920000000, 0.917665355000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 14 coordinates: [ 0.913289965000000, 0.326579920000000, 0.917665355000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 15 coordinates: [ 0.413289965000000, 0.826579920000000, 0.917665355000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 16 coordinates: [ 0.913289965000000, 0.826579920000000, 0.917665355000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 17 coordinates: [ 0.173420080000000, 0.086710035000000, 0.417665355000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.673420080000000, 0.086710035000000, 0.417665355000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.173420080000000, 0.586710035000000, 0.417665355000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.673420080000000, 0.586710035000000, 0.417665355000000 ] mass: 35.453000 reduced_to: 17 - 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symbol: Cl # 39 coordinates: [ 0.086710035000000, 0.673420080000000, 0.582334645000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.586710035000000, 0.673420080000000, 0.582334645000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 41 - 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symbol: Cl # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 65 coordinates: [ 0.086710035000000, 0.413289965000000, 0.082334645000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.586710035000000, 0.413289965000000, 0.082334645000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.086710035000000, 0.913289965000000, 0.082334645000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.586710035000000, 0.913289965000000, 0.082334645000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.086710035000000, 0.413289965000000, 0.582334645000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 70 coordinates: [ 0.586710035000000, 0.413289965000000, 0.582334645000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 71 coordinates: [ 0.086710035000000, 0.913289965000000, 0.582334645000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 72 coordinates: [ 0.586710035000000, 0.913289965000000, 0.582334645000000 ] mass: 35.453000 reduced_to: 65 - symbol: Sb # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.342485790000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.342485790000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.342485790000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.342485790000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.842485790000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.842485790000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.842485790000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.842485790000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.157514210000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.157514210000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.157514210000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.157514210000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.657514210000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.657514210000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.657514210000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.657514210000000 ] mass: 121.760000 reduced_to: 81 - symbol: Cs # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.082193900000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.082193900000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.082193900000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.082193900000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.582193900000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.582193900000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.582193900000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.582193900000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.417806100000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.417806100000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.417806100000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.417806100000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.917806100000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.917806100000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.917806100000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.917806100000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 105born_effective_charge:- # 1 (Cl) - [ -1.627169120000000, 0.583831740000000, -0.798296470000000 ] - [ 0.583831740000000, -0.953018290000000, 0.460896680000000 ] - [ -0.892765080000000, 0.515438160000000, -1.364730940000000 ]- # 2 (Cl) - [ -0.615942879124329, 0.000000001568501, 0.000000001044487 ] - [ 0.000000003193864, -1.964244530875672, -0.921793363030131 ] - [ -0.000000000018553, -1.030876318602345, -1.364730940000000 ]- # 3 (Cl) - [ -1.627169115875672, -0.583831742459833, 0.798296468955513 ] - [ -0.583831742302531, -0.953018294124329, 0.460896683030132 ] - [ 0.892765080018553, 0.515438158602345, -1.364730940000000 ]- # 4 (Cl) - [ -1.627169115875672, -0.583831742459833, 0.798296468955513 ] - [ -0.583831742302531, -0.953018294124329, 0.460896683030132 ] - [ 0.892765080018553, 0.515438158602345, -1.364730940000000 ]- # 5 (Cl) - [ -0.615942879124329, 0.000000001568501, 0.000000001044487 ] - [ 0.000000003193864, -1.964244530875672, -0.921793363030131 ] - [ -0.000000000018553, -1.030876318602345, -1.364730940000000 ]- # 6 (Cl) - [ -0.644585440000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.578524820000000, -1.668798050000000 ] - [ -0.000000000000000, -1.049667800000000, -1.497314440000000 ]- # 7 (Cl) - [ -2.095039975000000, -0.837420315176705, 1.445221505183280 ] - [ -0.837420317282422, -1.128070285000000, 0.834399026105263 ] - [ 0.909038980273293, 0.524833899304794, -1.497314440000000 ]- # 8 (Cl) - [ -2.095039975000000, 0.837420317395235, -1.445221505183280 ] - [ 0.837420315063892, -1.128070285000000, 0.834399023894737 ] - [ -0.909038980273293, 0.524833900695207, -1.497314440000000 ]- # 9 (Cl) - [ -1.627169120000000, 0.583831740000000, -0.798296470000000 ] - [ 0.583831740000000, -0.953018290000000, 0.460896680000000 ] - 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