# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a99add71-6711-4338-8556-1cb7720a98dc/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 CsNdO2 / P6_3/mmc (194) / materials id 553308](https://mdr.nims.go.jp/datasets/7916265d-da57-46fb-9ff1-ec612eddfb10) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.652528960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.826264480000000, 3.163182870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.613608899999999 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.914054740000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.085945260000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.585945260000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.414054740000000 ] mass: 15.999400 - symbol: Nd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 - symbol: Cs # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.273782907938942, 0.158068635469058, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.316137270938117, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.073455907786509 ] # c*unit_cell: lattice: - [ 3.652528960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.826264480000000, 3.163182870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.613608899999999 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.914054740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.085945260000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.585945260000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.414054740000000 ] mass: 15.999400 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 8supercell: lattice: - [ 14.610115840000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.305057920000000, 12.652731480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.613608899999999 ] # c points: - symbol: O # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.914054740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.914054740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.914054740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.914054740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.914054740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.914054740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.914054740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.914054740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.914054740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.914054740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.914054740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.914054740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.914054740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.914054740000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Nd # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 81 - symbol: Cs # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 113 coordinates: [ 0.083333332500000, 0.166666667500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 114 coordinates: [ 0.333333332500000, 0.166666667500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 115 coordinates: [ 0.583333332500000, 0.166666667500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 116 coordinates: [ 0.833333332500000, 0.166666667500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 117 coordinates: [ 0.083333332500000, 0.416666667500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 118 coordinates: [ 0.333333332500000, 0.416666667500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 119 coordinates: [ 0.583333332500000, 0.416666667500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 120 coordinates: [ 0.833333332500000, 0.416666667500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 121 coordinates: [ 0.083333332500000, 0.666666667500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 122 coordinates: [ 0.333333332500000, 0.666666667500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 123 coordinates: [ 0.583333332500000, 0.666666667500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 124 coordinates: [ 0.833333332500000, 0.666666667500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 125 coordinates: [ 0.083333332500000, 0.916666667500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 126 coordinates: [ 0.333333332500000, 0.916666667500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 127 coordinates: [ 0.583333332500000, 0.916666667500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 128 coordinates: [ 0.833333332500000, 0.916666667500000, 0.250000000000000 ] mass: 132.905452 reduced_to: 113born_effective_charge:- # 1 (O) - [ -2.789100610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.789100610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.447014180000000 ]- # 2 (O) - [ -2.789100610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.789100610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.447014180000000 ]- # 3 (O) - [ -2.789100610000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.789100610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.447014180000000 ]- # 4 (O) - [ -2.789100610000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.789100610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.447014180000000 ]- # 5 (Nd) - [ 4.485145450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.485145450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.959398790000000 ]- # 6 (Nd) - [ 4.485145449999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.485145450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.959398790000000 ]- # 7 (Cs) - 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