# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a3915029-6ce5-4681-b857-574af5cefe96/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 Li4ZrF8 / Pnma (62) / materials id 9308](https://mdr.nims.go.jp/datasets/e85b23ca-01cf-4f60-82b1-33eef44e7744) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.518873720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.554548900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.636787360000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.870021880000000, 0.558525190000000, 0.118885780000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.629978120000000, 0.441474810000000, 0.618885780000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.370021880000000, 0.941474810000000, 0.381114220000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.129978120000000, 0.058525190000000, 0.881114220000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.129978120000000, 0.441474810000000, 0.881114220000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.370021880000000, 0.558525190000000, 0.381114220000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.629978120000000, 0.058525190000000, 0.618885780000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.870021880000000, 0.941474810000000, 0.118885780000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.896886100000000, 0.580546690000000, 0.629461680000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.603113900000000, 0.419453310000000, 0.129461680000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.396886100000000, 0.919453310000000, 0.870538320000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.103113900000000, 0.080546690000000, 0.370538320000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.103113900000000, 0.419453310000000, 0.370538320000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.396886100000000, 0.580546690000000, 0.870538320000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.603113900000000, 0.080546690000000, 0.129461680000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.896886100000000, 0.919453310000000, 0.629461680000000 ] mass: 6.941000 - symbol: F # 17 coordinates: [ 0.479581080000000, 0.116206540000000, 0.854536040000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.210879670000000, 0.250000000000000, 0.377584290000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.289120330000000, 0.750000000000000, 0.877584290000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.710879670000000, 0.250000000000000, 0.122415710000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.520418920000000, 0.616206540000000, 0.145463960000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.979581080000000, 0.383793460000000, 0.645463960000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.020418920000000, 0.883793460000000, 0.354536040000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.979581080000000, 0.116206540000000, 0.645463960000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.479581080000000, 0.383793460000000, 0.854536040000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.020418920000000, 0.616206540000000, 0.354536040000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.977470280000000, 0.120684520000000, 0.103711740000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.520418920000000, 0.883793460000000, 0.145463960000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.522529720000000, 0.620684520000000, 0.603711740000000 ] mass: 18.998403 - 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symbol: Zr # 50 coordinates: [ 0.364807620000000, 0.250000000000000, 0.628912810000000 ] mass: 91.224000 - symbol: Zr # 51 coordinates: [ 0.135192380000000, 0.750000000000000, 0.128912810000000 ] mass: 91.224000 - symbol: Zr # 52 coordinates: [ 0.864807620000000, 0.250000000000000, 0.871087190000000 ] mass: 91.224000 reciprocal_lattice: # without 2pi - [ 0.105054445453868, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.104662188708878, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.177406018026552 ] # c*unit_cell: lattice: - [ 9.518873720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.554548900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.636787360000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.870021880000000, 0.558525190000000, 0.118885780000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.629978120000000, 0.441474810000000, 0.618885780000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.370021880000000, 0.941474810000000, 0.381114220000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.129978120000000, 0.058525190000000, 0.881114220000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.129978120000000, 0.441474810000000, 0.881114220000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.370021880000000, 0.558525190000000, 0.381114220000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.629978120000000, 0.058525190000000, 0.618885780000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.870021880000000, 0.941474810000000, 0.118885780000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.896886100000000, 0.580546690000000, 0.629461680000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.603113900000000, 0.419453310000000, 0.129461680000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.396886100000000, 0.919453310000000, 0.870538320000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.103113900000000, 0.080546690000000, 0.370538320000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.103113900000000, 0.419453310000000, 0.370538320000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.396886100000000, 0.580546690000000, 0.870538320000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.603113900000000, 0.080546690000000, 0.129461680000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.896886100000000, 0.919453310000000, 0.629461680000000 ] mass: 6.941000 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.479581080000000, 0.116206540000000, 0.854536040000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.210879670000000, 0.250000000000000, 0.377584290000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.289120330000000, 0.750000000000000, 0.877584290000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.710879670000000, 0.250000000000000, 0.122415710000000 ] mass: 18.998403 reduced_to: 20 - 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symbol: F # 48 coordinates: [ 0.789120330000000, 0.750000000000000, 0.622415710000000 ] mass: 18.998403 reduced_to: 48 - symbol: Zr # 49 coordinates: [ 0.635192380000000, 0.750000000000000, 0.371087190000000 ] mass: 91.224000 reduced_to: 49 - symbol: Zr # 50 coordinates: [ 0.364807620000000, 0.250000000000000, 0.628912810000000 ] mass: 91.224000 reduced_to: 50 - symbol: Zr # 51 coordinates: [ 0.135192380000000, 0.750000000000000, 0.128912810000000 ] mass: 91.224000 reduced_to: 51 - symbol: Zr # 52 coordinates: [ 0.864807620000000, 0.250000000000000, 0.871087190000000 ] mass: 91.224000 reduced_to: 52supercell: lattice: - [ 9.518873720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.554548900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.273574719999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.870021880000000, 0.558525190000000, 0.059442890000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.870021880000000, 0.558525190000000, 0.559442890000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.629978120000000, 0.441474810000000, 0.309442890000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.629978120000000, 0.441474810000000, 0.809442890000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.370021880000000, 0.941474810000000, 0.190557110000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.370021880000000, 0.941474810000000, 0.690557110000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.129978120000000, 0.058525190000000, 0.440557110000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.129978120000000, 0.058525190000000, 0.940557110000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.129978120000000, 0.441474810000000, 0.440557110000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.129978120000000, 0.441474810000000, 0.940557110000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.370021880000000, 0.558525190000000, 0.190557110000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.370021880000000, 0.558525190000000, 0.690557110000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.629978120000000, 0.058525190000000, 0.309442890000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.629978120000000, 0.058525190000000, 0.809442890000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.870021880000000, 0.941474810000000, 0.059442890000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.870021880000000, 0.941474810000000, 0.559442890000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.896886100000000, 0.580546690000000, 0.314730840000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.896886100000000, 0.580546690000000, 0.814730840000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.603113900000000, 0.419453310000000, 0.064730840000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.603113900000000, 0.419453310000000, 0.564730840000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.396886100000000, 0.919453310000000, 0.435269160000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.396886100000000, 0.919453310000000, 0.935269160000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.103113900000000, 0.080546690000000, 0.185269160000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.103113900000000, 0.080546690000000, 0.685269160000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.103113900000000, 0.419453310000000, 0.185269160000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.103113900000000, 0.419453310000000, 0.685269160000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.396886100000000, 0.580546690000000, 0.435269160000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.396886100000000, 0.580546690000000, 0.935269160000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 29 coordinates: [ 0.603113900000000, 0.080546690000000, 0.064730840000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.603113900000000, 0.080546690000000, 0.564730840000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.896886100000000, 0.919453310000000, 0.314730840000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.896886100000000, 0.919453310000000, 0.814730840000000 ] mass: 6.941000 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.479581080000000, 0.116206540000000, 0.427268020000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.479581080000000, 0.116206540000000, 0.927268020000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.210879670000000, 0.250000000000000, 0.188792145000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.210879670000000, 0.250000000000000, 0.688792145000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 37 coordinates: [ 0.289120330000000, 0.750000000000000, 0.438792145000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.289120330000000, 0.750000000000000, 0.938792145000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.710879670000000, 0.250000000000000, 0.061207855000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.710879670000000, 0.250000000000000, 0.561207855000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 41 coordinates: [ 0.520418920000000, 0.616206540000000, 0.072731980000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.520418920000000, 0.616206540000000, 0.572731980000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.979581080000000, 0.383793460000000, 0.322731980000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.979581080000000, 0.383793460000000, 0.822731980000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 45 coordinates: [ 0.020418920000000, 0.883793460000000, 0.177268020000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.020418920000000, 0.883793460000000, 0.677268020000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.979581080000000, 0.116206540000000, 0.322731980000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.979581080000000, 0.116206540000000, 0.822731980000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 49 coordinates: [ 0.479581080000000, 0.383793460000000, 0.427268020000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.479581080000000, 0.383793460000000, 0.927268020000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.020418920000000, 0.616206540000000, 0.177268020000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.020418920000000, 0.616206540000000, 0.677268020000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 53 coordinates: [ 0.977470280000000, 0.120684520000000, 0.051855870000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.977470280000000, 0.120684520000000, 0.551855870000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.520418920000000, 0.883793460000000, 0.072731980000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.520418920000000, 0.883793460000000, 0.572731980000000 ] mass: 18.998403 reduced_to: 55 - 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