# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a03a45e-ab75-4744-a5cf-5527d5224bf8/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 ZnSnF6 / R-3 (148) / materials id 13903](https://mdr.nims.go.jp/datasets/72772281-5a26-418c-aa92-817df695759b) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.594488643333336, 1.497928826666665, 4.648015409999995 ] # a - [ -2.594488736666664, 1.497928656666665, 4.648015409999995 ] # b - [ 0.000000093333336, -2.995857483333335, 4.648015409999995 ] # c points: - symbol: F # 1 coordinates: [ 0.373934750000000, 0.121058420000000, 0.752211990000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.752211990000000, 0.373934750000000, 0.121058420000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.878941580000000, 0.247788020000001, 0.626065260000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.247788020000000, 0.626065260000001, 0.878941580000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.626065260000000, 0.878941580000001, 0.247788020000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.121058420000000, 0.752211990000000, 0.373934750000000 ] mass: 18.998403 - symbol: Zn # 7 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 65.380000 - symbol: Sn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.192716195861504, 0.111264755808509, 0.071715195396337 ] # a* - [ -0.192716203151960, 0.111264743800698, 0.071715195396337 ] # b* - [ 0.000000007290457, -0.222529499609207, 0.071715195396337 ] # c*unit_cell: lattice: - [ 5.188977380000000, 0.000000170000000, 0.000000000000000 ] # a - [ -2.594488830000000, 4.493786140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.944046230000000 ] # c points: - symbol: F # 1 coordinates: [ 0.291533030000000, 0.330189730000000, 0.082401720000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.669810270000000, 0.961343300000000, 0.082401720000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.628009960000000, 0.624866360000000, 0.250931620000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.996856400000000, 0.371990040000000, 0.250931620000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.375133640000000, 0.003143600000000, 0.250931620000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.038656700000000, 0.708466970000000, 0.082401720000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.958199700000000, 0.663523070000000, 0.415735050000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.336476930000000, 0.294676630000000, 0.415735050000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.294676630000000, 0.958199700000000, 0.584264950000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.663523070000000, 0.705323370000000, 0.584264950000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.041800300000000, 0.336476930000000, 0.584264950000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.705323370000000, 0.041800300000000, 0.415735050000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.624866360000000, 0.996856400000000, 0.749068380000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.003143600000000, 0.628009960000000, 0.749068380000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.961343300000000, 0.291533030000000, 0.917598280000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.330189730000000, 0.038656700000000, 0.917598280000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.708466970000000, 0.669810270000000, 0.917598280000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.371990040000000, 0.375133640000000, 0.749068380000000 ] mass: 18.998403 reduced_to: 6 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 65.380000 reduced_to: 19 - symbol: Sn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 118.710000 reduced_to: 22supercell: lattice: - [ 10.377954760000000, 0.000000340000000, 0.000000000000000 ] # a - [ -5.188977660000000, 8.987572280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.944046230000000 ] # c points: - symbol: F # 1 coordinates: [ 0.145766515000000, 0.165094865000000, 0.082401720000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.645766515000000, 0.165094865000000, 0.082401720000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.145766515000000, 0.665094865000000, 0.082401720000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.645766515000000, 0.665094865000000, 0.082401720000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.334905135000000, 0.480671650000000, 0.082401720000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.834905135000000, 0.480671650000000, 0.082401720000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.334905135000000, 0.980671650000000, 0.082401720000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.834905135000000, 0.980671650000000, 0.082401720000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.314004980000000, 0.312433180000000, 0.250931620000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.814004980000000, 0.312433180000000, 0.250931620000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.314004980000000, 0.812433180000000, 0.250931620000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.814004980000000, 0.812433180000000, 0.250931620000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.498428200000000, 0.185995020000000, 0.250931620000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.998428200000000, 0.185995020000000, 0.250931620000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.498428200000000, 0.685995020000000, 0.250931620000000 ] mass: 18.998403 reduced_to: 13 - 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symbol: F # 52 coordinates: [ 0.812433180000000, 0.998428200000000, 0.749068380000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 53 coordinates: [ 0.001571800000000, 0.314004980000000, 0.749068380000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 54 coordinates: [ 0.501571800000000, 0.314004980000000, 0.749068380000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 55 coordinates: [ 0.001571800000000, 0.814004980000000, 0.749068380000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 56 coordinates: [ 0.501571800000000, 0.814004980000000, 0.749068380000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 57 coordinates: [ 0.480671650000000, 0.145766515000000, 0.917598280000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 58 coordinates: [ 0.980671650000000, 0.145766515000000, 0.917598280000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 59 coordinates: [ 0.480671650000000, 0.645766515000000, 0.917598280000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 60 coordinates: [ 0.980671650000000, 0.645766515000000, 0.917598280000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 61 coordinates: [ 0.165094865000000, 0.019328350000000, 0.917598280000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 62 coordinates: [ 0.665094865000000, 0.019328350000000, 0.917598280000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 63 coordinates: [ 0.165094865000000, 0.519328350000000, 0.917598280000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 64 coordinates: [ 0.665094865000000, 0.519328350000000, 0.917598280000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 65 coordinates: [ 0.354233485000000, 0.334905135000000, 0.917598280000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 66 coordinates: [ 0.854233485000000, 0.334905135000000, 0.917598280000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 67 coordinates: [ 0.354233485000000, 0.834905135000000, 0.917598280000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 68 coordinates: [ 0.854233485000000, 0.834905135000000, 0.917598280000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 69 coordinates: [ 0.185995020000000, 0.187566820000000, 0.749068380000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 70 coordinates: [ 0.685995020000000, 0.187566820000000, 0.749068380000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 71 coordinates: [ 0.185995020000000, 0.687566820000000, 0.749068380000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 72 coordinates: [ 0.685995020000000, 0.687566820000000, 0.749068380000000 ] mass: 18.998403 reduced_to: 21 - symbol: Zn # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Sn # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 118.710000 reduced_to: 85born_effective_charge:- # 1 (F) - [ -0.730063870000000, -0.033340380000000, -0.027181870000000 ] - [ -0.050560610000000, -1.298893600000000, -0.491854730000000 ] - [ -0.030802700000000, -0.488526230000000, -1.052243780000000 ]- # 2 (F) - [ -1.193016361841040, -0.216725136318337, 0.439549625645027 ] - [ -0.233945365298541, -0.835941108158960, 0.222387174342769 ] - [ 0.438477476092823, 0.217587195009087, -1.052243780000000 ]- # 3 (F) - [ -1.120355973117435, 0.275895859752799, -0.412367755645027 ] - [ 0.258675631798060, -0.908601496882566, 0.269467555657231 ] - [ -0.407674776092823, 0.270939034990913, -1.052243780000000 ]- # 4 (F) - [ -1.193016361841040, -0.216725136318337, 0.439549625645027 ] - [ -0.233945365298541, -0.835941108158960, 0.222387174342769 ] - [ 0.438477476092823, 0.217587195009087, -1.052243780000000 ]- # 5 (F) - [ -0.730063870000000, -0.033340380000000, -0.027181870000000 ] - [ -0.050560610000000, -1.298893600000000, -0.491854730000000 ] - [ -0.030802700000000, -0.488526230000000, -1.052243780000000 ]- # 6 (F) - [ -1.120355973117435, 0.275895859752799, -0.412367755645027 ] - [ 0.258675631798060, -0.908601496882566, 0.269467555657231 ] - [ -0.407674776092823, 0.270939034990913, -1.052243780000000 ]- # 7 (Zn) - [ 2.355247320000000, 0.261080970000000, 0.000000000000000 ] - [ -0.261080970000000, 2.355247320000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.516416620000000 ]- # 8 (Sn) - [ 3.731625100000000, -0.312741660000000, -0.000000000000000 ] - [ 0.312741660000000, 3.731625100000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.797046060000000 ]dielectric_constant: - [ 2.372203710000000, 0.000001640000000, 0.000000000000000 ] - [ -0.000001630000000, 2.372203720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.424679950000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000003276175, 0.0000000000000000 ] forces: - [ -0.0434971500000000, -0.0206416400000000, -0.0154993800000000 ] - [ 0.0009010400000000, 0.0003529100000000, 0.0007270200000000 ] - [ 0.0002041000000000, -0.0005974100000000, 0.0004150100000000 ] - [ 0.0003004400000000, 0.0015297100000000, 0.0011751200000000 ] - [ -0.0013862200000000, 0.0014214900000000, 0.0008723200000000 ] - [ 0.0004632600000000, -0.0000627100000000, 0.0004499000000000 ] - [ 0.0012492000000000, -0.0008327200000000, 0.0004041000000000 ] - [ 0.0057717900000000, 0.0069321600000000, -0.0004137600000000 ] - [ -0.0000418200000000, 0.0011670200000000, 0.0015707400000000 ] - [ 0.0003320000000000, 0.0001334200000000, -0.0007008600000000 ] - [ 0.0001101600000000, 0.0000419700000000, -0.0005353300000000 ] - [ -0.0007105000000000, 0.0007951900000000, -0.0012553800000000 ] - [ 0.0009291100000000, 0.0001499300000000, -0.0005543600000000 ] - [ 0.0025225200000000, 0.0003163100000000, -0.0045944400000000 ] - [ 0.0005322000000000, 0.0001985600000000, -0.0008330600000000 ] - [ 0.0002147500000000, -0.0001989600000000, -0.0006257800000000 ] - [ 0.0002911400000000, -0.0010855000000000, 0.0008401800000000 ] - [ 0.0002237600000000, -0.0004383400000000, -0.0012359600000000 ] - 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