# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aa49c359-6615-4ad0-9fc3-8a6ed1bcc389/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 CsVCl3 / P6_3/mmc (194) / materials id 22977](https://mdr.nims.go.jp/datasets/40c4e143-9543-4271-8cae-2dab0637de4a) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.004111150000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.502055570000000, 6.065738190000000, 0.000000000000000 ] # b - 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symbol: Cs # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.142773291083480, 0.082430197879367, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.164860395994111, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.165516581322014 ] # c*unit_cell: lattice: - [ 7.004111150000000, -0.000000000000000, 0.000000000000000 ] # a - [ -3.502055570000000, 6.065738190000000, -0.000000000000000 ] # b - [ 0.000000000000000, -0.000000000000000, 6.041690760000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.848510910000000, 0.697021830000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.151489090000000, 0.848510910000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.697021830000000, 0.848510910000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.302978170000000, 0.151489090000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.151489090000000, 0.302978170000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.848510910000000, 0.151489090000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: V # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 7 - symbol: V # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 10supercell: lattice: - [ 14.008222300000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.004111140000000, 12.131476380000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.125072279999998 ] # c points: - symbol: Cl # 1 coordinates: [ 0.424255455000000, 0.348510915000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - 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symbol: V # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 85 - symbol: V # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 85 - symbol: V # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 85 - symbol: V # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 85 - symbol: V # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 85 - symbol: Cs # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 113 coordinates: [ 0.166666665000000, 0.333333335000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 114 coordinates: [ 0.666666665000000, 0.333333335000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 115 coordinates: [ 0.166666665000000, 0.833333335000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 116 coordinates: [ 0.666666665000000, 0.833333335000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 117 coordinates: [ 0.166666665000000, 0.333333335000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 118 coordinates: [ 0.666666665000000, 0.333333335000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 119 coordinates: [ 0.166666665000000, 0.833333335000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 120 coordinates: [ 0.666666665000000, 0.833333335000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 109born_effective_charge:- # 1 (Cl) - [ 3.006332210000000, -0.000000010000000, 0.000000000000000 ] - [ 0.000000000000000, -4.214278090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.356609190000000 ]- # 2 (Cl) - [ -2.409125510669873, 3.126615969983892, 0.000000000000000 ] - [ 3.126615985643685, 1.201179630669873, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.356609190000000 ]- # 3 (Cl) - [ -2.409125519330126, -3.126615983911837, 0.000000000000000 ] - [ -3.126615961715739, 1.201179639330127, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.356609190000000 ]- # 4 (Cl) - 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