# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/17004ad3-4e36-4a28-af9c-3e87ea9797f0/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 LiHoS2 / R-3m (166) / materials id 15790](https://mdr.nims.go.jp/datasets/583f77d8-959e-4294-81fb-c7a0317ce85f) ## 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-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.921247760000002, 1.109232909999999, 6.060186106666660 ] # a - [ -1.921247759999998, 1.109232909999999, 6.060186106666660 ] # b - [ 0.000000000000002, -2.218465820000001, 6.060186106666660 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 6.941000 - symbol: S # 2 coordinates: [ 0.249397440000000, 0.249397440000001, 0.249397440000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.750602570000000, 0.750602560000000, 0.750602570000000 ] mass: 32.065000 - symbol: Ho # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reciprocal_lattice: # without 2pi - [ 0.260247538297715, 0.150253986483927, 0.055003811346097 ] # a* - [ -0.260247538297715, 0.150253986483927, 0.055003811346097 ] # b* - [ 0.000000000000000, -0.300507972967853, 0.055003811346097 ] # c*unit_cell: lattice: - [ 3.842495520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.921247760000000, 3.327698730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.180558319999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249397440000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083935900000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.582730770000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.417269230000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916064100000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750602560000000 ] mass: 32.065000 reduced_to: 5 - symbol: Ho # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 164.930320 reduced_to: 10supercell: lattice: - [ 11.527486560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.763743280000000, 9.983096189999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.180558319999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249397440000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.249397440000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.249397440000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.249397440000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.249397440000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.249397440000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.249397440000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.249397440000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.249397440000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.083935900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.083935900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.083935900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.083935900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.083935900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.083935900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.083935900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.083935900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.083935900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.582730770000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.582730770000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.582730770000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.582730770000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.582730770000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.582730770000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.582730770000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.582730770000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.582730770000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.417269230000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.417269230000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.417269230000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.417269230000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.417269230000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.417269230000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.417269230000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.417269230000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.417269230000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.916064100000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.916064100000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.916064100000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.916064100000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.916064100000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.916064100000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.916064100000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.916064100000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.916064100000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750602560000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750602560000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750602560000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750602560000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750602560000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750602560000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750602560000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750602560000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750602560000000 ] mass: 32.065000 reduced_to: 37 - symbol: Ho # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 164.930320 reduced_to: 82born_effective_charge:- # 1 (Li) - [ 1.228996840000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.228996840000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.649241740000000 ]- # 2 (S) - [ -2.811426760000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.811426760000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.037212700000000 ]- # 3 (S) - [ -2.811426760000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.811426760000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.037212700000000 ]- # 4 (Ho) - [ 4.393856680000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.393856680000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.425183670000000 ]dielectric_constant: - [ 6.900383400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.900383400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.482670620000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0106886500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012854100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012747300000000, 0.0000000000000000, 0.0000000000000000 ] - 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