# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6ddcd199-a02f-4a3a-bbfb-8cd11ff3e0ff/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 Cs3BP2 / C2/c (15) / materials id 9675](https://mdr.nims.go.jp/datasets/7008ea7e-beb8-4cf1-a719-33f6e62a5048) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.853606450000000, -4.770974675000000, -0.005215680000000 ] # a - [ 4.853606450000000, 4.770974675000000, -0.005215680000000 ] # b - [ -3.290992640000000, 0.000000000000000, 9.155522769999999 ] # c points: - symbol: B # 1 coordinates: [ 0.712271070000000, 0.287728930000000, 0.750000000000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.287728930000000, 0.712271070000000, 0.250000000000000 ] mass: 10.811000 - symbol: P # 3 coordinates: [ 0.594648020000000, 0.165396300000000, 0.853014680000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.834603700000000, 0.405351980000000, 0.646985320000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.165396300000000, 0.594648020000000, 0.353014680000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.405351980000000, 0.834603700000000, 0.146985320000000 ] mass: 30.973762 - symbol: Cs # 7 coordinates: [ 0.343739480000000, 0.656260520000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.656260520000000, 0.343739480000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.744291590000000, 0.847828990000000, 0.518252240000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.152171010000000, 0.255708410000000, 0.981747760000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.255708410000000, 0.152171010000000, 0.481747760000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.847828990000000, 0.744291590000000, 0.018252240000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.103055988245347, -0.104800388612417, 0.037043924999529 ] # a* - [ 0.103055988245347, 0.104800388612417, 0.037043924999529 ] # b* - [ 0.000117417010535, 0.000000000000000, 0.109265898152256 ] # c*unit_cell: lattice: - [ 9.707212900000000, 0.000000000000000, -0.010431360000000 ] # a - [ 0.000000000000000, 9.541949349999999, 0.000000000000000 ] # b - [ -3.290992640000000, 0.000000000000000, 9.155522769999999 ] # c points: - symbol: B # 1 coordinates: [ 0.000000000000000, 0.287728930000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.712271070000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.500000000000000, 0.787728930000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 4 coordinates: [ 0.500000000000000, 0.212271070000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: P # 5 coordinates: [ 0.880022160000000, 0.285374140000000, 0.853014680000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.119977840000000, 0.285374140000000, 0.646985320000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.880022160000000, 0.714625860000000, 0.353014680000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.119977840000000, 0.714625860000000, 0.146985320000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.380022160000000, 0.785374140000000, 0.853014680000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 10 coordinates: [ 0.619977840000000, 0.785374140000000, 0.646985320000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 11 coordinates: [ 0.380022160000000, 0.214625860000000, 0.353014680000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 12 coordinates: [ 0.619977840000000, 0.214625860000000, 0.146985320000000 ] mass: 30.973762 reduced_to: 8 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.656260520000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.000000000000000, 0.343739480000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.296060290000000, 0.551768700000000, 0.518252240000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.703939710000000, 0.551768700000000, 0.981747760000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.703939710000000, 0.448231300000000, 0.481747760000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.296060290000000, 0.448231300000000, 0.018252240000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.500000000000000, 0.156260520000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.843739480000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 21 coordinates: [ 0.796060290000000, 0.051768700000000, 0.518252240000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 22 coordinates: [ 0.203939710000000, 0.051768700000000, 0.981747760000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 23 coordinates: [ 0.203939710000000, 0.948231300000000, 0.481747760000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.796060290000000, 0.948231300000000, 0.018252240000000 ] mass: 132.905452 reduced_to: 18supercell: lattice: - [ 9.707212900000000, 0.000000000000000, -0.010431360000000 ] # a - [ 0.000000000000000, 19.083898699999999, 0.000000000000000 ] # b - [ -6.581985280000000, 0.000000000000000, 18.311045539999999 ] # c points: - symbol: B # 1 coordinates: [ 0.000000000000000, 0.143864465000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.643864465000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.143864465000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.643864465000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.356135535000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.000000000000000, 0.856135535000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 7 coordinates: [ 0.000000000000000, 0.356135535000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 8 coordinates: [ 0.000000000000000, 0.856135535000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 9 coordinates: [ 0.500000000000000, 0.393864465000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 10 coordinates: [ 0.500000000000000, 0.893864465000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 11 coordinates: [ 0.500000000000000, 0.393864465000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 1 - 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symbol: P # 48 coordinates: [ 0.619977840000000, 0.607312930000000, 0.573492660000000 ] mass: 30.973762 reduced_to: 29 - symbol: Cs # 49 coordinates: [ 0.000000000000000, 0.328130260000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.000000000000000, 0.828130260000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 51 coordinates: [ 0.000000000000000, 0.328130260000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 52 coordinates: [ 0.000000000000000, 0.828130260000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 53 coordinates: [ 0.000000000000000, 0.171869740000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 54 coordinates: [ 0.000000000000000, 0.671869740000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 55 coordinates: [ 0.000000000000000, 0.171869740000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 56 coordinates: [ 0.000000000000000, 0.671869740000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 57 coordinates: [ 0.296060290000000, 0.275884350000000, 0.259126120000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 58 coordinates: [ 0.296060290000000, 0.775884350000000, 0.259126120000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 59 coordinates: [ 0.296060290000000, 0.275884350000000, 0.759126120000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 60 coordinates: [ 0.296060290000000, 0.775884350000000, 0.759126120000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 61 coordinates: [ 0.703939710000000, 0.275884350000000, 0.490873880000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 62 coordinates: [ 0.703939710000000, 0.775884350000000, 0.490873880000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 63 coordinates: [ 0.703939710000000, 0.275884350000000, 0.990873880000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 64 coordinates: [ 0.703939710000000, 0.775884350000000, 0.990873880000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 65 coordinates: [ 0.703939710000000, 0.224115650000000, 0.240873880000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 66 coordinates: [ 0.703939710000000, 0.724115650000000, 0.240873880000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 67 coordinates: [ 0.703939710000000, 0.224115650000000, 0.740873880000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 68 coordinates: [ 0.703939710000000, 0.724115650000000, 0.740873880000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 69 coordinates: [ 0.296060290000000, 0.224115650000000, 0.009126120000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.296060290000000, 0.724115650000000, 0.009126120000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 71 coordinates: [ 0.296060290000000, 0.224115650000000, 0.509126120000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 72 coordinates: [ 0.296060290000000, 0.724115650000000, 0.509126120000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 73 coordinates: [ 0.500000000000000, 0.078130260000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 74 coordinates: [ 0.500000000000000, 0.578130260000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 75 coordinates: [ 0.500000000000000, 0.078130260000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 76 coordinates: [ 0.500000000000000, 0.578130260000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 77 coordinates: [ 0.500000000000000, 0.421869740000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 78 coordinates: [ 0.500000000000000, 0.921869740000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 79 coordinates: [ 0.500000000000000, 0.421869740000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 80 coordinates: [ 0.500000000000000, 0.921869740000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 81 coordinates: [ 0.796060290000000, 0.025884350000000, 0.259126120000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 82 coordinates: [ 0.796060290000000, 0.525884350000000, 0.259126120000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 83 coordinates: [ 0.796060290000000, 0.025884350000000, 0.759126120000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 84 coordinates: [ 0.796060290000000, 0.525884350000000, 0.759126120000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 85 coordinates: [ 0.203939710000000, 0.025884350000000, 0.490873880000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 86 coordinates: [ 0.203939710000000, 0.525884350000000, 0.490873880000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 87 coordinates: [ 0.203939710000000, 0.025884350000000, 0.990873880000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 88 coordinates: [ 0.203939710000000, 0.525884350000000, 0.990873880000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 89 coordinates: [ 0.203939710000000, 0.474115650000000, 0.240873880000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 90 coordinates: [ 0.203939710000000, 0.974115650000000, 0.240873880000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 91 coordinates: [ 0.203939710000000, 0.474115650000000, 0.740873880000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 92 coordinates: [ 0.203939710000000, 0.974115650000000, 0.740873880000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 93 coordinates: [ 0.796060290000000, 0.474115650000000, 0.009126120000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 94 coordinates: [ 0.796060290000000, 0.974115650000000, 0.009126120000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 95 coordinates: [ 0.796060290000000, 0.474115650000000, 0.509126120000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 96 coordinates: [ 0.796060290000000, 0.974115650000000, 0.509126120000000 ] mass: 132.905452 reduced_to: 69born_effective_charge:- # 1 (B) - [ 2.370120830000000, 0.000000000000000, -2.050534840000000 ] - [ -0.000000000000000, -0.949953390000000, 0.000000000000000 ] - [ -2.121382960000000, -0.000000000000000, 0.433694670000000 ]- # 2 (B) - [ 2.370120830000000, 0.000000000000000, -2.050534840000000 ] - [ -0.000000000000000, -0.949953390000000, 0.000000000000000 ] - [ -2.121382960000000, -0.000000000000000, 0.433694670000000 ]- # 3 (P) - [ -2.935110830000000, -0.076552570000000, 0.946571870000000 ] - [ -0.030613500000000, -1.367004660000000, -0.027388530000000 ] - [ 0.981467340000000, -0.000744910000000, -2.055086220000000 ]- # 4 (P) - [ -2.935110830000000, 0.076552570000000, 0.946571870000000 ] - [ 0.030613500000000, -1.367004660000000, 0.027388530000000 ] - [ 0.981467340000000, 0.000744910000000, -2.055086220000000 ]- # 5 (P) - [ -2.935110830000000, 0.076552570000000, 0.946571870000000 ] - [ 0.030613500000000, -1.367004660000000, 0.027388530000000 ] - [ 0.981467340000000, 0.000744910000000, -2.055086220000000 ]- # 6 (P) - [ -2.935110830000000, -0.076552570000000, 0.946571870000000 ] - [ -0.030613500000000, -1.367004660000000, -0.027388530000000 ] - [ 0.981467340000000, -0.000744910000000, -2.055086220000000 ]- # 7 (Cs) - [ 1.364759160000000, 0.000000000000000, -0.094238260000000 ] - [ -0.000000000000000, 1.176284900000000, 0.000000000000000 ] - [ -0.062120370000000, -0.000000000000000, 1.381230890000000 ]- # 8 (Cs) - [ 1.364759160000000, 0.000000000000000, -0.094238260000000 ] - [ -0.000000000000000, 1.176284900000000, 0.000000000000000 ] - [ -0.062120370000000, -0.000000000000000, 1.381230890000000 ]- # 9 (Cs) - [ 1.067670830000000, 0.134119710000000, 0.125814690000000 ] - [ 0.116782560000000, 1.253838910000000, 0.096953320000000 ] - [ 0.110284330000000, 0.086890950000000, 1.147623440000000 ]- # 10 (Cs) - [ 1.067670830000000, -0.134119710000000, 0.125814690000000 ] - [ -0.116782560000000, 1.253838910000000, -0.096953320000000 ] - [ 0.110284330000000, -0.086890950000000, 1.147623440000000 ]- # 11 (Cs) - [ 1.067670830000000, 0.134119710000000, 0.125814690000000 ] - [ 0.116782560000000, 1.253838910000000, 0.096953320000000 ] - [ 0.110284330000000, 0.086890950000000, 1.147623440000000 ]- # 12 (Cs) - [ 1.067670830000000, -0.134119710000000, 0.125814690000000 ] - [ -0.116782560000000, 1.253838910000000, -0.096953320000000 ] - [ 0.110284330000000, -0.086890950000000, 1.147623440000000 ]dielectric_constant: - [ 5.528241350000000, 0.000000000000000, -0.848381250000000 ] - [ 0.000000000000000, 4.229735700000000, 0.000000000000000 ] - [ -0.848370880000000, 0.000000000000000, 4.879745660000000 ]displacements:- atom: 1 displacement: [ 0.0099999942261914, 0.0000000000000000, -0.0000107459824819 ] forces: - 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