# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f8f849fe-b07e-4ded-ba22-196fed2ba0fc/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 LiCuS / I4/mmm (139) / materials id 753371](https://mdr.nims.go.jp/datasets/377755e7-c782-4bd7-a07d-466ae6504f28) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ -4.984156455000000, 4.984156455000000, 2.381385105000000 ] # a - [ 4.984156455000000, -4.984156455000000, 2.381385105000000 ] # b - [ 4.984156455000000, 4.984156455000000, -2.381385105000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.841034160000000, 0.500000000000000, 0.341034160000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.158965840000000, 0.658965840000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.841034160000000, 0.341034160000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.158965840000000, 0.500000000000000, 0.658965840000000 ] mass: 6.941000 - symbol: Cu # 5 coordinates: [ 0.143681300000000, 0.143681300000000, 0.287362600000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.143681300000000, 0.856318700000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.856318700000000, 0.143681300000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.856318700000000, 0.856318700000000, 0.712637400000000 ] mass: 63.546000 - symbol: S # 9 coordinates: [ 0.299933120000000, 0.000000000000000, 0.299933120000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.700066880000000, 0.700066880000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.000000000000000, 0.299933120000000, 0.299933120000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.700066880000000, 0.000000000000000, 0.700066880000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.100317878163397, 0.209961840674232 ] # a* - [ 0.100317878163397, 0.000000000000000, 0.209961840674232 ] # b* - [ 0.100317878163397, 0.100317878163397, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.968312910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.968312910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.762770210000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.341034160000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.658965840000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.341034160000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.658965840000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.841034160000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.158965840000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.841034160000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.158965840000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Cu # 9 coordinates: [ 0.143681300000000, 0.143681300000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.856318700000000, 0.143681300000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.143681300000000, 0.856318700000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.856318700000000, 0.856318700000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.643681300000000, 0.643681300000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.356318700000000, 0.643681300000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 15 coordinates: [ 0.643681300000000, 0.356318700000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 16 coordinates: [ 0.356318700000000, 0.356318700000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 12 - symbol: S # 17 coordinates: [ 0.000000000000000, 0.299933120000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.700066880000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.299933120000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.000000000000000, 0.700066880000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.500000000000000, 0.799933120000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.200066880000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 23 coordinates: [ 0.799933120000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 24 coordinates: [ 0.500000000000000, 0.200066880000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 9.968312910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.968312910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.288310630000002 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.341034160000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.341034160000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.341034160000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.658965840000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.658965840000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 6 coordinates: [ 0.658965840000000, 0.000000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 7 coordinates: [ 0.341034160000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.341034160000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.341034160000000, 0.000000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.658965840000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.658965840000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.658965840000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.841034160000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.841034160000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.841034160000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.158965840000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.158965840000000, 0.500000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 18 coordinates: [ 0.158965840000000, 0.500000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 19 coordinates: [ 0.841034160000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.841034160000000, 0.500000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 21 coordinates: [ 0.841034160000000, 0.500000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.158965840000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 23 coordinates: [ 0.500000000000000, 0.158965840000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.158965840000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 10 - symbol: Cu # 25 coordinates: [ 0.143681300000000, 0.143681300000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.143681300000000, 0.143681300000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.143681300000000, 0.143681300000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.856318700000000, 0.143681300000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 29 coordinates: [ 0.856318700000000, 0.143681300000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 30 coordinates: [ 0.856318700000000, 0.143681300000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 31 coordinates: [ 0.143681300000000, 0.856318700000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.143681300000000, 0.856318700000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.143681300000000, 0.856318700000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 34 coordinates: [ 0.856318700000000, 0.856318700000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 35 coordinates: [ 0.856318700000000, 0.856318700000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 36 coordinates: [ 0.856318700000000, 0.856318700000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 37 coordinates: [ 0.643681300000000, 0.643681300000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 38 coordinates: [ 0.643681300000000, 0.643681300000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 39 coordinates: [ 0.643681300000000, 0.643681300000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 40 coordinates: [ 0.356318700000000, 0.643681300000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 41 coordinates: [ 0.356318700000000, 0.643681300000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 42 coordinates: [ 0.356318700000000, 0.643681300000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 43 coordinates: [ 0.643681300000000, 0.356318700000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 44 coordinates: [ 0.643681300000000, 0.356318700000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 45 coordinates: [ 0.643681300000000, 0.356318700000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 46 coordinates: [ 0.356318700000000, 0.356318700000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 47 coordinates: [ 0.356318700000000, 0.356318700000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 48 coordinates: [ 0.356318700000000, 0.356318700000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 34 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.299933120000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.000000000000000, 0.299933120000000, 0.333333333333333 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.299933120000000, 0.666666666666667 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.700066880000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.700066880000000, 0.000000000000000, 0.333333333333333 ] mass: 32.065000 reduced_to: 52 - symbol: S # 54 coordinates: [ 0.700066880000000, 0.000000000000000, 0.666666666666667 ] mass: 32.065000 reduced_to: 52 - symbol: S # 55 coordinates: [ 0.299933120000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.299933120000000, 0.000000000000000, 0.333333333333333 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.299933120000000, 0.000000000000000, 0.666666666666667 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.000000000000000, 0.700066880000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 59 coordinates: [ 0.000000000000000, 0.700066880000000, 0.333333333333333 ] mass: 32.065000 reduced_to: 58 - symbol: S # 60 coordinates: [ 0.000000000000000, 0.700066880000000, 0.666666666666667 ] mass: 32.065000 reduced_to: 58 - symbol: S # 61 coordinates: [ 0.500000000000000, 0.799933120000000, 0.166666666666667 ] mass: 32.065000 reduced_to: 49 - symbol: S # 62 coordinates: [ 0.500000000000000, 0.799933120000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 63 coordinates: [ 0.500000000000000, 0.799933120000000, 0.833333333333333 ] mass: 32.065000 reduced_to: 49 - symbol: S # 64 coordinates: [ 0.200066880000000, 0.500000000000000, 0.166666666666667 ] mass: 32.065000 reduced_to: 52 - symbol: S # 65 coordinates: [ 0.200066880000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 66 coordinates: [ 0.200066880000000, 0.500000000000000, 0.833333333333333 ] mass: 32.065000 reduced_to: 52 - symbol: S # 67 coordinates: [ 0.799933120000000, 0.500000000000000, 0.166666666666667 ] mass: 32.065000 reduced_to: 55 - symbol: S # 68 coordinates: [ 0.799933120000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 69 coordinates: [ 0.799933120000000, 0.500000000000000, 0.833333333333333 ] mass: 32.065000 reduced_to: 55 - symbol: S # 70 coordinates: [ 0.500000000000000, 0.200066880000000, 0.166666666666667 ] mass: 32.065000 reduced_to: 58 - symbol: S # 71 coordinates: [ 0.500000000000000, 0.200066880000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 72 coordinates: [ 0.500000000000000, 0.200066880000000, 0.833333333333333 ] mass: 32.065000 reduced_to: 58born_effective_charge:- # 1 (Li) - [ 1.307755810000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.905718160000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.213508180000000 ]- # 2 (Li) - [ 0.905718160000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.307755810000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.213508180000000 ]- # 3 (Li) - [ 0.905718160000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.307755810000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.213508180000000 ]- # 4 (Li) - [ 1.307755810000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.905718160000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.213508180000000 ]- # 5 (Cu) - [ 0.377213060000000, -0.358360500000000, -0.000000000000000 ] - [ -0.358360500000000, 0.377213060000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.194359800000000 ]- # 6 (Cu) - [ 0.377213060000000, 0.358360500000000, 0.000000000000000 ] - [ 0.358360500000000, 0.377213060000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.194359800000000 ]- # 7 (Cu) - [ 0.377213060000000, 0.358360500000000, 0.000000000000000 ] - [ 0.358360500000000, 0.377213060000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.194359800000000 ]- # 8 (Cu) - [ 0.377213060000000, -0.358360500000000, -0.000000000000000 ] - [ -0.358360500000000, 0.377213060000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.194359800000000 ]- # 9 (S) - [ -1.346249060000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.621651040000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.019148370000000 ]- # 10 (S) - [ -1.621651040000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.346249060000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.019148370000000 ]- # 11 (S) - [ -1.621651040000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.346249060000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.019148370000000 ]- # 12 (S) - 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