# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/410bec19-5b52-4c91-b200-b6cef987f744/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 LiCuO / I4/mmm (139) / materials id 5127](https://mdr.nims.go.jp/datasets/ee7e6a4d-21af-4844-9d23-66ac284c8931) ## 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: - [ -4.176124545000000, 4.176124545000000, 1.916000990000000 ] # a - [ 4.176124545000000, -4.176124545000000, 1.916000990000000 ] # b - [ 4.176124545000000, 4.176124545000000, -1.916000990000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.150016630000000, 0.500000000000000, 0.650016630000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.849983370000000, 0.500000000000000, 0.349983370000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.150016630000000, 0.650016630000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.849983370000000, 0.349983370000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.689735590000000, 0.000000000000000, 0.689735590000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.310264410000000, 0.000000000000000, 0.310264410000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.689735590000000, 0.689735590000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.310264410000000, 0.310264410000000 ] mass: 15.999400 - symbol: Cu # 9 coordinates: [ 0.159453330000000, 0.159453330000000, 0.318906660000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.840546670000000, 0.159453330000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.159453330000000, 0.840546670000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.840546670000000, 0.840546670000000, 0.681093340000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.119728229992240, 0.260960199190711 ] # a* - [ 0.119728229992240, 0.000000000000000, 0.260960199190711 ] # b* - [ 0.119728229992240, 0.119728229992240, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.352249090000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.352249090000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.832001980000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.650016630000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.349983370000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.650016630000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.349983370000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.150016630000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.849983370000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.150016630000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.849983370000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.689735590000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.310264410000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.689735590000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.310264410000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.189735590000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.810264410000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.189735590000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 16 coordinates: [ 0.810264410000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: Cu # 17 coordinates: [ 0.159453330000000, 0.159453330000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.159453330000000, 0.840546670000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.840546670000000, 0.159453330000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.840546670000000, 0.840546670000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.659453330000000, 0.659453330000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.659453330000000, 0.340546670000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 23 coordinates: [ 0.340546670000000, 0.659453330000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.340546670000000, 0.340546670000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 20supercell: lattice: - [ 8.352249090000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.352249090000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.496005940000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.650016630000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.650016630000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.650016630000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.349983370000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.349983370000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.349983370000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 7 coordinates: [ 0.650016630000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.650016630000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.650016630000000, 0.000000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.349983370000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.349983370000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 12 coordinates: [ 0.349983370000000, 0.000000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.150016630000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.150016630000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.150016630000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.849983370000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.849983370000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.849983370000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 19 coordinates: [ 0.150016630000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.150016630000000, 0.500000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 21 coordinates: [ 0.150016630000000, 0.500000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 22 coordinates: [ 0.849983370000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 23 coordinates: [ 0.849983370000000, 0.500000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 24 coordinates: [ 0.849983370000000, 0.500000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 10 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.689735590000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.689735590000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.689735590000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.310264410000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.310264410000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.000000000000000, 0.310264410000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 31 coordinates: [ 0.689735590000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.689735590000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.689735590000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.310264410000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.310264410000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 34 - symbol: O # 36 coordinates: [ 0.310264410000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.500000000000000, 0.189735590000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.189735590000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.189735590000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.810264410000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.810264410000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.810264410000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 43 coordinates: [ 0.189735590000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 44 coordinates: [ 0.189735590000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 45 coordinates: [ 0.189735590000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 46 coordinates: [ 0.810264410000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 34 - symbol: O # 47 coordinates: [ 0.810264410000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 48 coordinates: [ 0.810264410000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 34 - symbol: Cu # 49 coordinates: [ 0.159453330000000, 0.159453330000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.159453330000000, 0.159453330000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.159453330000000, 0.159453330000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.159453330000000, 0.840546670000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 53 coordinates: [ 0.159453330000000, 0.840546670000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 54 coordinates: [ 0.159453330000000, 0.840546670000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 55 coordinates: [ 0.840546670000000, 0.159453330000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.840546670000000, 0.159453330000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.840546670000000, 0.159453330000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.840546670000000, 0.840546670000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 58 - symbol: Cu # 59 coordinates: [ 0.840546670000000, 0.840546670000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 58 - symbol: Cu # 60 coordinates: [ 0.840546670000000, 0.840546670000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 58 - symbol: Cu # 61 coordinates: [ 0.659453330000000, 0.659453330000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 62 coordinates: [ 0.659453330000000, 0.659453330000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 63 coordinates: [ 0.659453330000000, 0.659453330000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 64 coordinates: [ 0.659453330000000, 0.340546670000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 65 coordinates: [ 0.659453330000000, 0.340546670000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 66 coordinates: [ 0.659453330000000, 0.340546670000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 67 coordinates: [ 0.340546670000000, 0.659453330000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 68 coordinates: [ 0.340546670000000, 0.659453330000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 69 coordinates: [ 0.340546670000000, 0.659453330000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 70 coordinates: [ 0.340546670000000, 0.340546670000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 58 - symbol: Cu # 71 coordinates: [ 0.340546670000000, 0.340546670000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 58 - symbol: Cu # 72 coordinates: [ 0.340546670000000, 0.340546670000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 58born_effective_charge:- # 1 (Li) - [ 1.300334690000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.852934210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.139895360000000 ]- # 2 (Li) - [ 1.300334690000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.852934210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.139895360000000 ]- # 3 (Li) - [ 0.852934210000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.300334690000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.139895360000000 ]- # 4 (Li) - [ 0.852934210000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.300334690000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.139895360000000 ]- # 5 (O) - [ -2.364403460000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.593841260000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.083847090000000 ]- # 6 (O) - [ -2.364403460000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.593841260000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.083847090000000 ]- # 7 (O) - [ -1.593841260000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.364403460000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.083847090000000 ]- # 8 (O) - [ -1.593841260000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.364403460000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.083847090000000 ]- # 9 (Cu) - [ 0.902487910000000, -0.682581490000000, -0.000000000000000 ] - [ -0.682581490000000, 0.902487910000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.056048270000000 ]- # 10 (Cu) - [ 0.902487910000000, 0.682581490000000, -0.000000000000000 ] - [ 0.682581490000000, 0.902487910000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.056048270000000 ]- # 11 (Cu) - [ 0.902487910000000, 0.682581490000000, -0.000000000000000 ] - [ 0.682581490000000, 0.902487910000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.056048270000000 ]- # 12 (Cu) - 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