# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7c7e1ba3-b9f8-4c5a-99b0-d65cbe7a47a4/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 LiPF6 / R-3 (148) / materials id 9143](https://mdr.nims.go.jp/datasets/60daf5e4-4750-40ab-a3c7-9bcb935f66b1) ## 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: - [ 2.445914633333335, 1.412149466666665, 4.217049056666662 ] # a - [ -2.445914626666664, 1.412149476666665, 4.217049056666662 ] # b - [ -0.000000006666664, -2.824298943333335, 4.217049056666662 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000001, 0.500000000000000 ] mass: 6.941000 - symbol: F # 2 coordinates: [ 0.317717420000000, 0.781678710000001, 0.123023680000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.123023680000000, 0.317717420000001, 0.781678710000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.781678710000000, 0.123023680000001, 0.317717420000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.876976320000000, 0.682282580000002, 0.218321290000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.218321290000000, 0.876976320000002, 0.682282580000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.682282580000000, 0.218321290000002, 0.876976320000000 ] mass: 18.998403 - symbol: P # 8 coordinates: [ 0.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.204422507007171, 0.118023388691675, 0.079044215244869 ] # a* - [ -0.204422506524638, 0.118023389656740, 0.079044215244870 ] # b* - [ -0.000000000482533, -0.236046778348415, 0.079044215244869 ] # c*unit_cell: lattice: - [ 4.891829260000000, -0.000000010000000, 0.000000000000000 ] # a - [ -2.445914620000000, 4.236448420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.651147170000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.910244150000000, 0.284449590000000, 0.407473270000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.715550410000000, 0.625794560000000, 0.407473270000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.374205440000000, 0.089755850000000, 0.407473270000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.284449590000000, 0.374205440000000, 0.592526730000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.625794560000000, 0.910244150000000, 0.592526730000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.089755850000000, 0.715550410000000, 0.592526730000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.576910810000000, 0.617782920000000, 0.740806600000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.382217080000000, 0.959127890000000, 0.740806600000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.040872110000000, 0.423089190000000, 0.740806600000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.951116260000000, 0.707538780000000, 0.925860070000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 14 coordinates: [ 0.292461220000000, 0.243577480000000, 0.925860070000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 15 coordinates: [ 0.756422520000000, 0.048883740000000, 0.925860070000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 16 coordinates: [ 0.243577480000000, 0.951116260000000, 0.074139930000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.048883740000000, 0.292461220000000, 0.074139930000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.707538780000000, 0.756422520000000, 0.074139930000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.617782920000000, 0.040872110000000, 0.259193400000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 20 coordinates: [ 0.959127890000000, 0.576910810000000, 0.259193400000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 21 coordinates: [ 0.423089190000000, 0.382217080000000, 0.259193400000000 ] mass: 18.998403 reduced_to: 9 - symbol: P # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 22supercell: lattice: - [ 9.783658519999999, -0.000000020000000, 0.000000000000000 ] # a - [ -4.891829240000000, 8.472896840000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.651147170000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: F # 13 coordinates: [ 0.455122075000000, 0.142224795000000, 0.407473270000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.955122075000000, 0.142224795000000, 0.407473270000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.455122075000000, 0.642224795000000, 0.407473270000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.955122075000000, 0.642224795000000, 0.407473270000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.357775205000000, 0.312897280000000, 0.407473270000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.857775205000000, 0.312897280000000, 0.407473270000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.357775205000000, 0.812897280000000, 0.407473270000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.857775205000000, 0.812897280000000, 0.407473270000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.187102720000000, 0.044877925000000, 0.407473270000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.687102720000000, 0.044877925000000, 0.407473270000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.187102720000000, 0.544877925000000, 0.407473270000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.687102720000000, 0.544877925000000, 0.407473270000000 ] mass: 18.998403 reduced_to: 21 - 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symbol: F # 34 coordinates: [ 0.544877925000000, 0.357775205000000, 0.592526730000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.044877925000000, 0.857775205000000, 0.592526730000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.544877925000000, 0.857775205000000, 0.592526730000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.288455405000000, 0.308891460000000, 0.740806600000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 38 coordinates: [ 0.788455405000000, 0.308891460000000, 0.740806600000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 39 coordinates: [ 0.288455405000000, 0.808891460000000, 0.740806600000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 40 coordinates: [ 0.788455405000000, 0.808891460000000, 0.740806600000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 41 coordinates: [ 0.191108540000000, 0.479563945000000, 0.740806600000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 42 coordinates: [ 0.691108540000000, 0.479563945000000, 0.740806600000000 ] mass: 18.998403 reduced_to: 17 - 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symbol: F # 52 coordinates: [ 0.975558130000000, 0.853769390000000, 0.925860070000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 53 coordinates: [ 0.146230610000000, 0.121788740000000, 0.925860070000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 54 coordinates: [ 0.646230610000000, 0.121788740000000, 0.925860070000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 55 coordinates: [ 0.146230610000000, 0.621788740000000, 0.925860070000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 56 coordinates: [ 0.646230610000000, 0.621788740000000, 0.925860070000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 57 coordinates: [ 0.378211260000000, 0.024441870000000, 0.925860070000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 58 coordinates: [ 0.878211260000000, 0.024441870000000, 0.925860070000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 59 coordinates: [ 0.378211260000000, 0.524441870000000, 0.925860070000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 60 coordinates: [ 0.878211260000000, 0.524441870000000, 0.925860070000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 61 coordinates: [ 0.121788740000000, 0.475558130000000, 0.074139930000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 62 coordinates: [ 0.621788740000000, 0.475558130000000, 0.074139930000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 63 coordinates: [ 0.121788740000000, 0.975558130000000, 0.074139930000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 64 coordinates: [ 0.621788740000000, 0.975558130000000, 0.074139930000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 65 coordinates: [ 0.024441870000000, 0.146230610000000, 0.074139930000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 66 coordinates: [ 0.524441870000000, 0.146230610000000, 0.074139930000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 67 coordinates: [ 0.024441870000000, 0.646230610000000, 0.074139930000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 68 coordinates: [ 0.524441870000000, 0.646230610000000, 0.074139930000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 69 coordinates: [ 0.353769390000000, 0.378211260000000, 0.074139930000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 70 coordinates: [ 0.853769390000000, 0.378211260000000, 0.074139930000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 71 coordinates: [ 0.353769390000000, 0.878211260000000, 0.074139930000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 72 coordinates: [ 0.853769390000000, 0.878211260000000, 0.074139930000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 73 coordinates: [ 0.308891460000000, 0.020436055000000, 0.259193400000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 74 coordinates: [ 0.808891460000000, 0.020436055000000, 0.259193400000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 75 coordinates: [ 0.308891460000000, 0.520436055000000, 0.259193400000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 76 coordinates: [ 0.808891460000000, 0.520436055000000, 0.259193400000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 77 coordinates: [ 0.479563945000000, 0.288455405000000, 0.259193400000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 78 coordinates: [ 0.979563945000000, 0.288455405000000, 0.259193400000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 79 coordinates: [ 0.479563945000000, 0.788455405000000, 0.259193400000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 80 coordinates: [ 0.979563945000000, 0.788455405000000, 0.259193400000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 81 coordinates: [ 0.211544595000000, 0.191108540000000, 0.259193400000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 82 coordinates: [ 0.711544595000000, 0.191108540000000, 0.259193400000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 83 coordinates: [ 0.211544595000000, 0.691108540000000, 0.259193400000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 84 coordinates: [ 0.711544595000000, 0.691108540000000, 0.259193400000000 ] mass: 18.998403 reduced_to: 33 - symbol: P # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 85born_effective_charge:- # 1 (Li) - [ 1.181189500000000, -0.083934190000000, -0.000000000000000 ] - [ 0.083934190000000, 1.181189490000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.222354790000000 ]- # 2 (F) - [ -1.044927800000000, 0.128230120000000, -0.355482610000000 ] - [ 0.132523800000000, -0.639324230000000, 0.109546980000000 ] - [ -0.353418320000000, 0.108218870000000, -0.844915680000000 ]- # 3 (F) - [ -0.627815363070696, 0.108296177847567, 0.082870837400569 ] - [ 0.112589857629522, -1.056436666929303, -0.362630460480136 ] - [ 0.082988869421965, -0.360178678663862, -0.844915680000000 ]- # 4 (F) - [ -0.853634881931340, -0.242966818111624, 0.272611772599431 ] - [ -0.238673137380254, -0.830617148068659, 0.253083480480136 ] - [ 0.270429450578035, 0.251959808663862, -0.844915680000000 ]- # 5 (F) - [ -0.627815363070696, 0.108296177847567, 0.082870837400569 ] - [ 0.112589857629522, -1.056436666929303, -0.362630460480136 ] - [ 0.082988869421965, -0.360178678663862, -0.844915680000000 ]- # 6 (F) - [ -0.853634881931340, -0.242966818111624, 0.272611772599431 ] - [ -0.238673137380254, -0.830617148068659, 0.253083480480136 ] - [ 0.270429450578035, 0.251959808663862, -0.844915680000000 ]- # 7 (F) - [ -1.044927800000000, 0.128230120000000, -0.355482610000000 ] - [ 0.132523800000000, -0.639324230000000, 0.109546980000000 ] - [ -0.353418320000000, 0.108218870000000, -0.844915680000000 ]- # 8 (P) - [ 3.871566590000000, 0.096815230000000, 0.000000000000000 ] - [ -0.096815240000000, 3.871566590000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.847139280000000 ]dielectric_constant: - [ 1.929674480000000, 0.000000520000000, 0.000000000000000 ] - [ -0.000000520000000, 1.929674480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.931679650000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000204423, 0.0000000000000000 ] forces: - [ -0.0234017600000000, -0.0000008700000000, 0.0000044300000000 ] - [ 0.0030860700000000, -0.0003105900000000, 0.0000615500000000 ] - [ -0.0000139900000000, -0.0014804000000000, -0.0006664700000000 ] - 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