# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f14102e3-98b4-4f1e-823e-da238c4840e6/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 CaSnF6 / R-3 (148) / materials id 4782](https://mdr.nims.go.jp/datasets/4fcf1039-ae3a-405f-aacb-e7e88ef09842) ## 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: - [ 2.884966643333336, 1.665636503333332, 4.871709429999995 ] # a - [ -2.884966846666664, 1.665636153333331, 4.871709429999995 ] # b - [ 0.000000203333336, -3.331272656666668, 4.871709429999995 ] # c points: - symbol: F # 1 coordinates: [ 0.340659330000000, 0.190704930000000, 0.733672570000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.190704930000000, 0.733672570000000, 0.340659330000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.266327430000000, 0.659340660000001, 0.809295070000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.809295070000000, 0.266327430000001, 0.659340660000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.659340660000000, 0.809295070000001, 0.266327430000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.733672570000000, 0.340659330000000, 0.190704930000000 ] mass: 18.998403 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.173312216979878, 0.100061869119721, 0.068422252624647 ] # a* - [ -0.173312229119238, 0.100061847962550, 0.068422252624647 ] # b* - [ 0.000000012139360, -0.200123717082271, 0.068422252624647 ] # c*unit_cell: lattice: - [ 5.769933490000000, 0.000000350000000, 0.000000000000000 ] # a - [ -2.884967050000000, 4.996908810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.615128289999999 ] # c points: - symbol: F # 1 coordinates: [ 0.252313720000000, 0.354673040000000, 0.088345610000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.102359320000000, 0.747686280000000, 0.088345610000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.021339710000000, 0.435692650000000, 0.244987720000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.564307350000000, 0.585647060000000, 0.244987720000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.414352940000000, 0.978660290000000, 0.244987720000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.645326960000000, 0.897640680000000, 0.088345610000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.918980390000000, 0.688006380000000, 0.421678940000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.769025980000000, 0.081019610000000, 0.421678940000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.688006380000000, 0.769025980000000, 0.578321060000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.230974020000000, 0.918980390000000, 0.578321060000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.081019610000000, 0.311993620000000, 0.578321060000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.311993620000000, 0.230974020000000, 0.421678940000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.585647060000000, 0.021339710000000, 0.755012280000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.435692650000000, 0.414352940000000, 0.755012280000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.354673040000000, 0.102359320000000, 0.911654390000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.897640680000000, 0.252313720000000, 0.911654390000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.747686280000000, 0.645326960000000, 0.911654390000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.978660290000000, 0.564307350000000, 0.755012280000000 ] mass: 18.998403 reduced_to: 6 - symbol: Ca # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 40.078000 reduced_to: 19 - symbol: Sn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 118.710000 reduced_to: 22supercell: lattice: - [ 11.539866979999999, 0.000000700000000, 0.000000000000000 ] # a - [ -5.769934100000000, 9.993817620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.615128289999999 ] # c points: - symbol: F # 1 coordinates: [ 0.126156860000000, 0.177336520000000, 0.088345610000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.626156860000000, 0.177336520000000, 0.088345610000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.126156860000000, 0.677336520000000, 0.088345610000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.626156860000000, 0.677336520000000, 0.088345610000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.051179660000000, 0.373843140000000, 0.088345610000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.551179660000000, 0.373843140000000, 0.088345610000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: F # 61 coordinates: [ 0.448820340000000, 0.126156860000000, 0.911654390000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 62 coordinates: [ 0.948820340000000, 0.126156860000000, 0.911654390000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 63 coordinates: [ 0.448820340000000, 0.626156860000000, 0.911654390000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 64 coordinates: [ 0.948820340000000, 0.626156860000000, 0.911654390000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 65 coordinates: [ 0.373843140000000, 0.322663480000000, 0.911654390000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 66 coordinates: [ 0.873843140000000, 0.322663480000000, 0.911654390000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 67 coordinates: [ 0.373843140000000, 0.822663480000000, 0.911654390000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 68 coordinates: [ 0.873843140000000, 0.822663480000000, 0.911654390000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 69 coordinates: [ 0.489330145000000, 0.282153675000000, 0.755012280000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 70 coordinates: [ 0.989330145000000, 0.282153675000000, 0.755012280000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 71 coordinates: [ 0.489330145000000, 0.782153675000000, 0.755012280000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 72 coordinates: [ 0.989330145000000, 0.782153675000000, 0.755012280000000 ] mass: 18.998403 reduced_to: 21 - symbol: Ca # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 40.078000 reduced_to: 73 - symbol: Sn # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 118.710000 reduced_to: 85born_effective_charge:- # 1 (F) - [ -0.678456930000000, 0.036441740000000, 0.030127030000000 ] - [ 0.032536660000000, -1.356068200000000, -0.514126340000000 ] - [ 0.019773550000000, -0.512979840000000, -1.032313260000000 ]- # 2 (F) - [ -1.216533905855784, 0.278122227280537, -0.460309986606753 ] - [ 0.274217146436671, -0.817991224144217, 0.230972396534484 ] - [ -0.454140347661529, 0.239365523529661, -1.032313260000000 ]- # 3 (F) - [ -1.156796859146433, -0.308706346984033, 0.430182956606753 ] - [ -0.312611426722593, -0.877728270853567, 0.283153943465516 ] - [ 0.434366797661529, 0.273614316470339, -1.032313260000000 ]- # 4 (F) - [ -1.216533905855784, 0.278122227280537, -0.460309986606753 ] - [ 0.274217146436671, -0.817991224144217, 0.230972396534484 ] - [ -0.454140347661529, 0.239365523529661, -1.032313260000000 ]- # 5 (F) - [ -0.678456930000000, 0.036441740000000, 0.030127030000000 ] - [ 0.032536660000000, -1.356068200000000, -0.514126340000000 ] - [ 0.019773550000000, -0.512979840000000, -1.032313260000000 ]- # 6 (F) - [ -1.156796859146433, -0.308706346984033, 0.430182956606753 ] - [ -0.312611426722593, -0.877728270853567, 0.283153943465516 ] - [ 0.434366797661529, 0.273614316470339, -1.032313260000000 ]- # 7 (Ca) - [ 2.498647390000000, -0.173011220000000, -0.000000000000000 ] - [ 0.173011220000000, 2.498647390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.557149660000000 ]- # 8 (Sn) - [ 3.604928000000001, 0.161295980000000, 0.000000000000000 ] - [ -0.161295980000000, 3.604928000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.636729870000000 ]dielectric_constant: - [ 1.973686760000000, -0.000000250000000, 0.000000000000000 ] - [ 0.000000260000000, 1.973686760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.984669460000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000006065928, 0.0000000000000000 ] forces: - [ -0.0263138800000000, 0.0188300200000000, 0.0141683400000000 ] - [ 0.0012752700000000, -0.0000288700000000, 0.0003347800000000 ] - [ 0.0008525600000000, -0.0009366900000000, 0.0000096900000000 ] - [ 0.0008342100000000, 0.0007718100000000, 0.0006062100000000 ] - [ 0.0043001300000000, -0.0081584200000000, 0.0009563000000000 ] - [ 0.0006301400000000, -0.0003067700000000, 0.0005811500000000 ] - [ -0.0007004100000000, -0.0018821800000000, 0.0001533600000000 ] - [ 0.0001561400000000, -0.0005207200000000, 0.0005154300000000 ] - [ 0.0024667400000000, -0.0015893100000000, -0.0068434700000000 ] - [ 0.0010421900000000, -0.0003995800000000, -0.0002827700000000 ] - [ 0.0001822700000000, -0.0009765400000000, -0.0001557900000000 ] - [ 0.0004425500000000, -0.0003665200000000, -0.0003724400000000 ] - [ -0.0001072800000000, 0.0030992800000000, 0.0046681400000000 ] - [ 0.0011395400000000, 0.0004359500000000, -0.0001946900000000 ] - [ 0.0006503800000000, 0.0002596900000000, -0.0001526200000000 ] - [ 0.0001186500000000, 0.0009467100000000, -0.0005873400000000 ] - [ -0.0014763000000000, -0.0006796400000000, -0.0008105500000000 ] - [ -0.0004771400000000, 0.0001319300000000, -0.0002337800000000 ] - 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