# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/464ad804-02a0-443c-a152-29e1ba64cf06/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 Na6P4W / P6_3mc (186) / materials id 9007](https://mdr.nims.go.jp/datasets/a1208333-6128-43aa-a7ee-f5929f08589d) ## 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_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.083281550000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.541640770000000, 7.866352560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.086495330000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.705779610000000, 0.852889800000000, 0.713612880000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.852889800000000, 0.147110200000000, 0.213612880000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.532127570000000, 0.467872430000000, 0.892236180000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.467872430000000, 0.935744870000000, 0.392236180000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.064255130000000, 0.532127570000000, 0.392236180000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.935744870000000, 0.467872430000000, 0.892236180000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.532127570000000, 0.064255130000000, 0.892236180000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.467872430000000, 0.532127570000000, 0.392236180000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.147110200000000, 0.852889800000000, 0.713612880000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.147110200000000, 0.294220390000000, 0.713612880000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.294220390000000, 0.147110200000000, 0.213612880000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.852889800000000, 0.705779610000000, 0.213612880000000 ] mass: 22.989769 - symbol: P # 13 coordinates: [ 0.388216070000000, 0.194108040000000, 0.607379240000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.805891960000000, 0.611783930000000, 0.607379240000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.680500200000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.180500200000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.805891960000000, 0.194108040000000, 0.607379240000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.194108040000000, 0.805891960000000, 0.107379240000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.611783930000000, 0.805891960000000, 0.107379240000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.194108040000000, 0.388216070000000, 0.107379240000000 ] mass: 30.973762 - symbol: W # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.504914900000000 ] mass: 183.840000 - symbol: W # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.004914900000000 ] mass: 183.840000 reciprocal_lattice: # without 2pi - [ 0.110092370746781, 0.063561859913578, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.127123719967110, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.141113477598242 ] # c*unit_cell: lattice: - [ 9.083281550000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.541640770000000, 7.866352560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.086495330000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.705779610000000, 0.852889800000000, 0.713612880000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.852889800000000, 0.147110200000000, 0.213612880000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.532127570000000, 0.467872430000000, 0.892236180000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.467872430000000, 0.935744870000000, 0.392236180000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.064255130000000, 0.532127570000000, 0.392236180000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.935744870000000, 0.467872430000000, 0.892236180000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.532127570000000, 0.064255130000000, 0.892236180000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.467872430000000, 0.532127570000000, 0.392236180000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.147110200000000, 0.852889800000000, 0.713612880000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.147110200000000, 0.294220390000000, 0.713612880000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.294220390000000, 0.147110200000000, 0.213612880000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.852889800000000, 0.705779610000000, 0.213612880000000 ] mass: 22.989769 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.388216070000000, 0.194108040000000, 0.607379240000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.805891960000000, 0.611783930000000, 0.607379240000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.680500200000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.180500200000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.805891960000000, 0.194108040000000, 0.607379240000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.194108040000000, 0.805891960000000, 0.107379240000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.611783930000000, 0.805891960000000, 0.107379240000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.194108040000000, 0.388216070000000, 0.107379240000000 ] mass: 30.973762 reduced_to: 20 - symbol: W # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.504914900000000 ] mass: 183.840000 reduced_to: 21 - symbol: W # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.004914900000000 ] mass: 183.840000 reduced_to: 22supercell: lattice: - [ 9.083281550000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.541640770000000, 7.866352560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.172990660000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.705779610000000, 0.852889800000000, 0.356806440000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.705779610000000, 0.852889800000000, 0.856806440000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.852889800000000, 0.147110200000000, 0.106806440000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.852889800000000, 0.147110200000000, 0.606806440000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.532127570000000, 0.467872430000000, 0.446118090000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.532127570000000, 0.467872430000000, 0.946118090000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.467872430000000, 0.935744870000000, 0.196118090000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.467872430000000, 0.935744870000000, 0.696118090000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.064255130000000, 0.532127570000000, 0.196118090000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.064255130000000, 0.532127570000000, 0.696118090000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.935744870000000, 0.467872430000000, 0.446118090000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.935744870000000, 0.467872430000000, 0.946118090000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.532127570000000, 0.064255130000000, 0.446118090000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.532127570000000, 0.064255130000000, 0.946118090000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.467872430000000, 0.532127570000000, 0.196118090000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.467872430000000, 0.532127570000000, 0.696118090000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.147110200000000, 0.852889800000000, 0.356806440000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.147110200000000, 0.852889800000000, 0.856806440000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.147110200000000, 0.294220390000000, 0.356806440000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.147110200000000, 0.294220390000000, 0.856806440000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.294220390000000, 0.147110200000000, 0.106806440000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.294220390000000, 0.147110200000000, 0.606806440000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.852889800000000, 0.705779610000000, 0.106806440000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.852889800000000, 0.705779610000000, 0.606806440000000 ] mass: 22.989769 reduced_to: 23 - symbol: P # 25 coordinates: [ 0.388216070000000, 0.194108040000000, 0.303689620000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.388216070000000, 0.194108040000000, 0.803689620000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.805891960000000, 0.611783930000000, 0.303689620000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.805891960000000, 0.611783930000000, 0.803689620000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.340250100000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.840250100000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.090250100000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590250100000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 33 coordinates: [ 0.805891960000000, 0.194108040000000, 0.303689620000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.805891960000000, 0.194108040000000, 0.803689620000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.194108040000000, 0.805891960000000, 0.053689620000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.194108040000000, 0.805891960000000, 0.553689620000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 37 coordinates: [ 0.611783930000000, 0.805891960000000, 0.053689620000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.611783930000000, 0.805891960000000, 0.553689620000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.194108040000000, 0.388216070000000, 0.053689620000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.194108040000000, 0.388216070000000, 0.553689620000000 ] mass: 30.973762 reduced_to: 39 - symbol: W # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.252457450000000 ] mass: 183.840000 reduced_to: 41 - symbol: W # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.752457450000000 ] mass: 183.840000 reduced_to: 41 - symbol: W # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.002457450000000 ] mass: 183.840000 reduced_to: 43 - symbol: W # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.502457450000000 ] mass: 183.840000 reduced_to: 43born_effective_charge:- # 1 (Na) - [ 1.091933210000000, -0.233808160000000, -0.148522040000000 ] - [ -0.233808150000000, 1.361911610000000, -0.085749240000000 ] - [ -0.456012390000000, -0.263278880000000, 0.895542340000000 ]- # 2 (Na) - [ 1.091933208158030, 0.233808148221622, -0.148522040163430 ] - [ 0.233808159651455, 1.361911611841970, 0.085749239905737 ] - [ -0.456012393457485, 0.263278873431760, 0.895542340000000 ]- # 3 (Na) - [ 1.118472590000000, -0.506132290000000, -0.284105720000000 ] - [ -0.506132290000000, 0.534041370000000, 0.164028520000000 ] - [ -0.059355900000000, 0.034269140000000, 1.296053430000000 ]- # 4 (Na) - [ 0.241825754184407, 0.000000002026619, 0.000000004891597 ] - [ 0.000000004688649, 1.410688205815593, 0.328057031166340 ] - [ -0.000000004116108, 0.068538287204764, 1.296053430000000 ]- # 5 (Na) - [ 1.118472595815593, 0.506132285094763, -0.284105724891597 ] - [ 0.506132288189969, 0.534041364184408, -0.164028511166340 ] - [ -0.059355895883892, -0.034269147204764, 1.296053430000000 ]- # 6 (Na) - [ 1.118472595815593, 0.506132285094763, 0.284105724891597 ] - [ 0.506132288189969, 0.534041364184408, 0.164028511166340 ] - [ 0.059355895883892, 0.034269147204764, 1.296053430000000 ]- # 7 (Na) - [ 0.241825754184407, 0.000000002026619, -0.000000004891597 ] - [ 0.000000004688649, 1.410688205815593, -0.328057031166340 ] - [ 0.000000004116108, -0.068538287204764, 1.296053430000000 ]- # 8 (Na) - [ 1.118472590000000, -0.506132290000000, 0.284105720000000 ] - [ -0.506132290000000, 0.534041370000000, -0.164028520000000 ] - [ 0.059355900000000, -0.034269140000000, 1.296053430000000 ]- # 9 (Na) - [ 1.091933208158030, 0.233808148221622, 0.148522040163430 ] - [ 0.233808159651455, 1.361911611841970, -0.085749239905737 ] - [ 0.456012393457485, -0.263278873431760, 0.895542340000000 ]- # 10 (Na) - [ 1.496900811841970, -0.000000004036591, -0.000000000163430 ] - [ 0.000000006163515, 0.956944008158030, 0.171498479905737 ] - [ -0.000000003457485, 0.526557753431760, 0.895542340000000 ]- # 11 (Na) - [ 1.091933210000000, -0.233808160000000, 0.148522040000000 ] - [ -0.233808150000000, 1.361911610000000, 0.085749240000000 ] - [ 0.456012390000000, 0.263278880000000, 0.895542340000000 ]- # 12 (Na) - [ 1.496900811841970, -0.000000004036591, 0.000000000163430 ] - [ 0.000000006163515, 0.956944008158030, -0.171498479905737 ] - [ 0.000000003457485, -0.526557753431760, 0.895542340000000 ]- # 13 (P) - [ -2.601933040000000, -0.905800410000000, 0.767342730000000 ] - [ -0.905800410000000, -1.556004810000000, 0.443025530000000 ] - [ 0.717532780000000, 0.414267740000000, -1.343060520000000 ]- # 14 (P) - [ -1.033040701681640, -0.000000004245265, -0.000000001659119 ] - [ -0.000000003470029, -3.124897148318360, -0.886051063849153 ] - [ -0.000000003038107, -0.828535484350001, -1.343060520000000 ]- # 15 (P) - [ -0.837675610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.837675610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.986293430000000 ]- # 16 (P) - [ -0.837675610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.837675610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.986293430000000 ]- # 17 (P) - [ -2.601933033318360, 0.905800411087976, -0.767342728340881 ] - [ 0.905800416627317, -1.556004816681640, 0.443025533849153 ] - [ -0.717532776961893, 0.414267744350001, -1.343060520000000 ]- # 18 (P) - [ -2.601933033318360, 0.905800411087976, 0.767342728340881 ] - [ 0.905800416627317, -1.556004816681640, -0.443025533849153 ] - [ 0.717532776961893, -0.414267744350001, -1.343060520000000 ]- # 19 (P) - [ -2.601933040000000, -0.905800410000000, -0.767342730000000 ] - [ -0.905800410000000, -1.556004810000000, -0.443025530000000 ] - [ -0.717532780000000, -0.414267740000000, -1.343060520000000 ]- # 20 (P) - [ -1.033040701681640, -0.000000004245265, 0.000000001659119 ] - [ -0.000000003470029, -3.124897148318360, 0.886051063849153 ] - [ 0.000000003038107, 0.828535484350001, -1.343060520000000 ]- # 21 (W) - [ 0.915044210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.915044210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.440687660000000 ]- # 22 (W) - [ 0.915044210000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.915044210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.440687660000000 ]dielectric_constant: - [ 6.311485750000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.311485750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.741092140000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0197256300000000, 0.0054224500000000, 0.0068415900000000 ] - [ 0.0009249500000000, 0.0005512200000000, 0.0029269200000000 ] - [ 0.0008934200000000, -0.0004551500000000, 0.0028843600000000 ] - [ 0.0008939000000000, -0.0005985900000000, 0.0031404100000000 ] - [ -0.0029565300000000, 0.0010881600000000, -0.0015816500000000 ] - [ -0.0022446100000000, 0.0012689400000000, -0.0021912600000000 ] - [ 0.0016127900000000, 0.0015940600000000, -0.0001197600000000 ] - [ 0.0000966800000000, 0.0024128400000000, -0.0020944000000000 ] - [ -0.0017480500000000, -0.0011212100000000, -0.0018150600000000 ] - [ -0.0020896900000000, -0.0012358800000000, -0.0020896700000000 ] - [ 0.0025661700000000, 0.0013230700000000, -0.0016956800000000 ] - [ 0.0022378200000000, 0.0012407800000000, -0.0022063600000000 ] - [ 0.0025519200000000, -0.0047540400000000, -0.0033506300000000 ] - [ 0.0000211900000000, -0.0025356400000000, -0.0022396800000000 ] - [ 0.0016142100000000, -0.0005608400000000, -0.0014318000000000 ] - [ 0.0021050500000000, -0.0011513200000000, -0.0021539200000000 ] - [ 0.0011881800000000, 0.0000784600000000, 0.0033025700000000 ] - [ -0.0009202000000000, 0.0005260400000000, 0.0029954700000000 ] - [ 0.0001817300000000, 0.0004406500000000, 0.0033374300000000 ] - [ -0.0000235100000000, -0.0010899500000000, 0.0029850800000000 ] - [ -0.0010123800000000, -0.0005421300000000, 0.0029578800000000 ] - [ -0.0010127200000000, -0.0005427100000000, 0.0031374000000000 ] - [ 0.0001112500000000, 0.0010951300000000, 0.0025941400000000 ] - [ -0.0000121500000000, 0.0010241600000000, 0.0035657900000000 ] - [ -0.0124175600000000, -0.0072676200000000, -0.0115891900000000 ] - [ -0.0127375300000000, -0.0073676900000000, -0.0111105800000000 ] - [ 0.0054615200000000, 0.0118185600000000, -0.0128561300000000 ] - [ 0.0000401400000000, 0.0146450800000000, -0.0110677200000000 ] - [ 0.0054489100000000, 0.0028530600000000, 0.0423110600000000 ] - [ -0.0000848100000000, -0.0000047400000000, 0.0399600200000000 ] - [ -0.0000862200000000, 0.0000777800000000, 0.0408352800000000 ] - [ -0.0000089500000000, 0.0000634100000000, 0.0395346100000000 ] - [ 0.0123651100000000, -0.0089968700000000, -0.0113795900000000 ] - 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