# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a65ba81-f322-473d-b472-1a4ae420119b/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 Nd3CuSnSe7 / P6_3 (173) / materials id 18303](https://mdr.nims.go.jp/datasets/4ffad6ba-b04b-433e-9951-98986f1a5fcc) ## 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" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.496878640000000, -0.000000030000000, 0.000000000000000 ] # a - [ -5.248439290000000, 9.090563570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.164236450000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.496971710000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.996971710000000 ] mass: 63.546000 - symbol: Se # 3 coordinates: [ 0.488983390000000, 0.570559670000000, 0.211150900000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.918423720000000, 0.488983390000000, 0.711150900000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.570559670000000, 0.081576280000000, 0.711150900000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.429440330000000, 0.918423720000000, 0.211150900000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.790101330000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.290101330000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.081576280000000, 0.511016610000000, 0.211150900000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.511016610000000, 0.429440330000000, 0.711150900000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.257812000000000, 0.099892550000000, 0.986039800000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.157919440000000, 0.257812000000000, 0.486039800000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.099892550000000, 0.842080560000000, 0.486039800000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.900107450000000, 0.157919440000000, 0.986039800000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.842080560000000, 0.742188000000000, 0.986039800000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.742188000000000, 0.900107450000000, 0.486039800000000 ] mass: 78.960000 - symbol: Sn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.886067250000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.386067250000000 ] mass: 118.710000 - symbol: Nd # 19 coordinates: [ 0.644957680000000, 0.864819570000000, 0.964095860000000 ] mass: 144.242000 - symbol: Nd # 20 coordinates: [ 0.780138110000000, 0.644957680000000, 0.464095860000000 ] mass: 144.242000 - symbol: Nd # 21 coordinates: [ 0.864819570000000, 0.219861890000000, 0.464095860000000 ] mass: 144.242000 - symbol: Nd # 22 coordinates: [ 0.135180430000000, 0.780138110000000, 0.964095860000000 ] mass: 144.242000 - symbol: Nd # 23 coordinates: [ 0.219861890000000, 0.355042320000000, 0.964095860000000 ] mass: 144.242000 - symbol: Nd # 24 coordinates: [ 0.355042320000000, 0.135180430000000, 0.464095860000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.095266415469395, 0.055002090257319, 0.000000000000000 ] # a* - [ 0.000000000314391, 0.110004181143421, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.162226093711898 ] # c*unit_cell: lattice: - [ 10.496878640000000, -0.000000030000000, 0.000000000000000 ] # a - [ -5.248439290000000, 9.090563570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.164236450000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.496971710000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.996971710000000 ] mass: 63.546000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.488983390000000, 0.570559670000000, 0.211150900000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.918423720000000, 0.488983390000000, 0.711150900000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.570559670000000, 0.081576280000000, 0.711150900000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.429440330000000, 0.918423720000000, 0.211150900000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.790101330000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.290101330000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.081576280000000, 0.511016610000000, 0.211150900000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.511016610000000, 0.429440330000000, 0.711150900000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.257812000000000, 0.099892550000000, 0.986039800000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.157919440000000, 0.257812000000000, 0.486039800000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.099892550000000, 0.842080560000000, 0.486039800000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.900107450000000, 0.157919440000000, 0.986039800000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.842080560000000, 0.742188000000000, 0.986039800000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.742188000000000, 0.900107450000000, 0.486039800000000 ] mass: 78.960000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.886067250000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.386067250000000 ] mass: 118.710000 reduced_to: 18 - symbol: Nd # 19 coordinates: [ 0.644957680000000, 0.864819570000000, 0.964095860000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 20 coordinates: [ 0.780138110000000, 0.644957680000000, 0.464095860000000 ] mass: 144.242000 reduced_to: 20 - symbol: Nd # 21 coordinates: [ 0.864819570000000, 0.219861890000000, 0.464095860000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 22 coordinates: [ 0.135180430000000, 0.780138110000000, 0.964095860000000 ] mass: 144.242000 reduced_to: 22 - symbol: Nd # 23 coordinates: [ 0.219861890000000, 0.355042320000000, 0.964095860000000 ] mass: 144.242000 reduced_to: 23 - symbol: Nd # 24 coordinates: [ 0.355042320000000, 0.135180430000000, 0.464095860000000 ] mass: 144.242000 reduced_to: 24supercell: lattice: - [ 10.496878640000000, -0.000000030000000, 0.000000000000000 ] # a - [ -5.248439290000000, 9.090563570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.328472900000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.248485855000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.748485855000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.498485855000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.998485855000000 ] mass: 63.546000 reduced_to: 3 - symbol: Se # 5 coordinates: [ 0.488983390000000, 0.570559670000000, 0.105575450000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.488983390000000, 0.570559670000000, 0.605575450000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 7 coordinates: [ 0.918423720000000, 0.488983390000000, 0.355575450000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.918423720000000, 0.488983390000000, 0.855575450000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 9 coordinates: [ 0.570559670000000, 0.081576280000000, 0.355575450000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.570559670000000, 0.081576280000000, 0.855575450000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.429440330000000, 0.918423720000000, 0.105575450000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.429440330000000, 0.918423720000000, 0.605575450000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.395050665000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.895050665000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.145050665000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.645050665000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 17 coordinates: [ 0.081576280000000, 0.511016610000000, 0.105575450000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.081576280000000, 0.511016610000000, 0.605575450000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.511016610000000, 0.429440330000000, 0.355575450000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.511016610000000, 0.429440330000000, 0.855575450000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.257812000000000, 0.099892550000000, 0.493019900000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.257812000000000, 0.099892550000000, 0.993019900000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.157919440000000, 0.257812000000000, 0.243019900000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.157919440000000, 0.257812000000000, 0.743019900000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.099892550000000, 0.842080560000000, 0.243019900000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.099892550000000, 0.842080560000000, 0.743019900000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.900107450000000, 0.157919440000000, 0.493019900000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.900107450000000, 0.157919440000000, 0.993019900000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.842080560000000, 0.742188000000000, 0.493019900000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.842080560000000, 0.742188000000000, 0.993019900000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.742188000000000, 0.900107450000000, 0.243019900000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.742188000000000, 0.900107450000000, 0.743019900000000 ] mass: 78.960000 reduced_to: 31 - symbol: Sn # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.443033625000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.943033625000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.193033625000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.693033625000000 ] mass: 118.710000 reduced_to: 35 - symbol: Nd # 37 coordinates: [ 0.644957680000000, 0.864819570000000, 0.482047930000000 ] mass: 144.242000 reduced_to: 37 - symbol: Nd # 38 coordinates: [ 0.644957680000000, 0.864819570000000, 0.982047930000000 ] mass: 144.242000 reduced_to: 37 - symbol: Nd # 39 coordinates: [ 0.780138110000000, 0.644957680000000, 0.232047930000000 ] mass: 144.242000 reduced_to: 39 - symbol: Nd # 40 coordinates: [ 0.780138110000000, 0.644957680000000, 0.732047930000000 ] mass: 144.242000 reduced_to: 39 - symbol: Nd # 41 coordinates: [ 0.864819570000000, 0.219861890000000, 0.232047930000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 42 coordinates: [ 0.864819570000000, 0.219861890000000, 0.732047930000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 43 coordinates: [ 0.135180430000000, 0.780138110000000, 0.482047930000000 ] mass: 144.242000 reduced_to: 43 - symbol: Nd # 44 coordinates: [ 0.135180430000000, 0.780138110000000, 0.982047930000000 ] mass: 144.242000 reduced_to: 43 - symbol: Nd # 45 coordinates: [ 0.219861890000000, 0.355042320000000, 0.482047930000000 ] mass: 144.242000 reduced_to: 45 - symbol: Nd # 46 coordinates: [ 0.219861890000000, 0.355042320000000, 0.982047930000000 ] mass: 144.242000 reduced_to: 45 - symbol: Nd # 47 coordinates: [ 0.355042320000000, 0.135180430000000, 0.232047930000000 ] mass: 144.242000 reduced_to: 47 - symbol: Nd # 48 coordinates: [ 0.355042320000000, 0.135180430000000, 0.732047930000000 ] mass: 144.242000 reduced_to: 47born_effective_charge:- # 1 (Cu) - [ 0.296630450000000, 0.051579610000000, 0.000000000000000 ] - [ -0.051579610000000, 0.296630450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.205553410000000 ]- # 2 (Cu) - [ 0.296630450071957, 0.051579609954366, 0.000000000000000 ] - [ -0.051579610045634, 0.296630449928043, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.205553410000000 ]- # 3 (Se) - [ -2.541466380000000, -0.158827120000000, -0.492005400000000 ] - [ -0.196941010000000, -2.257035030000000, -0.002126130000000 ] - [ -0.656499980000000, 0.072634460000000, -1.671604660000000 ]- # 4 (Se) - [ -2.174090748282866, -0.015163409856784, -0.244161417221420 ] - [ -0.053277299938827, -2.624410661717134, -0.427152240560018 ] - [ -0.391153277854696, -0.532228429811321, -1.671604660000000 ]- # 5 (Se) - [ -2.482194986691857, 0.231161364546126, -0.247843982778580 ] - [ 0.193047475152857, -2.316306423308143, 0.425026110560018 ] - [ -0.265346702145304, 0.604862889811321, -1.671604660000000 ]- # 6 (Se) - [ -2.482194986691857, 0.231161364546126, 0.247843982778580 ] - [ 0.193047475152857, -2.316306423308143, -0.425026110560018 ] - [ 0.265346702145304, -0.604862889811321, -1.671604660000000 ]- # 7 (Se) - [ -2.035352440000000, 0.139246280000000, 0.000000000000000 ] - [ -0.139246280000000, -2.035352440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.257155050000000 ]- # 8 (Se) - [ -2.035352439805743, 0.139246279876806, 0.000000000000000 ] - [ -0.139246280123194, -2.035352440194257, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.257155050000000 ]- # 9 (Se) - [ -2.174090748282866, -0.015163409856784, 0.244161417221420 ] - [ -0.053277299938827, -2.624410661717134, 0.427152240560018 ] - [ 0.391153277854696, 0.532228429811321, -1.671604660000000 ]- # 10 (Se) - [ -2.541466380000000, -0.158827120000000, 0.492005400000000 ] - [ -0.196941010000000, -2.257035030000000, 0.002126130000000 ] - [ 0.656499980000000, -0.072634460000000, -1.671604660000000 ]- # 11 (Se) - [ -1.935800490000000, 0.420398350000000, -0.175157480000000 ] - [ 0.629880000000000, -2.889577390000000, -0.042428810000000 ] - [ -0.120266090000000, -0.115003970000000, -2.483935710000000 ]- # 12 (Se) - [ -3.105917031065211, 0.045687099943575, -0.050834312651641 ] - [ 0.255168750344948, -1.719460848934790, -0.172905232487301 ] - [ 0.039463314594181, -0.161655474021773, -2.483935710000000 ]- # 13 (Se) - [ -2.196349299073718, -0.780307923979224, -0.124323167348359 ] - [ -0.570826275778214, -2.629028580926283, 0.130476422487301 ] - [ -0.159729404594181, 0.046651504021773, -2.483935710000000 ]- # 14 (Se) - [ -2.196349299073718, -0.780307923979224, 0.124323167348359 ] - [ -0.570826275778214, -2.629028580926283, -0.130476422487301 ] - [ 0.159729404594181, -0.046651504021773, -2.483935710000000 ]- # 15 (Se) - [ -3.105917031065211, 0.045687099943575, 0.050834312651641 ] - [ 0.255168750344948, -1.719460848934790, 0.172905232487301 ] - [ -0.039463314594181, 0.161655474021773, -2.483935710000000 ]- # 16 (Se) - [ -1.935800490000000, 0.420398350000000, 0.175157480000000 ] - [ 0.629880000000000, -2.889577390000000, 0.042428810000000 ] - [ 0.120266090000000, 0.115003970000000, -2.483935710000000 ]- # 17 (Sn) - [ 2.939432550000000, -0.180281590000000, 0.000000000000000 ] - [ 0.180281590000000, 2.939432550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.401011000000000 ]- # 18 (Sn) - [ 2.939432549748497, -0.180281589840501, 0.000000000000000 ] - [ 0.180281590159499, 2.939432550251504, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.401011000000000 ]- # 19 (Nd) - [ 4.855152590000000, 0.713341420000000, -0.324227440000000 ] - [ 0.549003190000000, 3.968253010000000, -0.628125970000000 ] - [ 0.194499200000000, -0.108165690000000, 3.705737250000000 ]- # 20 (Nd) - [ 3.643366654699179, 0.150621745747025, 0.381859326461188 ] - [ -0.013716484132519, 5.180038945300821, -0.594852185121792 ] - [ 0.190923835511508, 0.114358403114821, 3.705737250000000 ]- # 21 (Nd) - [ 4.736589155409811, -0.617455819943363, -0.706086766461188 ] - [ -0.781794052087780, 4.086816444590190, -0.033273784878208 ] - [ 0.003575364488492, -0.222524093114821, 3.705737250000000 ]- # 22 (Nd) - [ 4.736589155409811, -0.617455819943363, 0.706086766461188 ] - [ -0.781794052087780, 4.086816444590190, 0.033273784878208 ] - [ -0.003575364488492, 0.222524093114821, 3.705737250000000 ]- # 23 (Nd) - [ 3.643366654699179, 0.150621745747025, -0.381859326461188 ] - [ -0.013716484132519, 5.180038945300821, 0.594852185121792 ] - [ -0.190923835511508, -0.114358403114821, 3.705737250000000 ]- # 24 (Nd) - [ 4.855152590000000, 0.713341420000000, 0.324227440000000 ] - [ 0.549003190000000, 3.968253010000000, 0.628125970000000 ] - [ -0.194499200000000, 0.108165690000000, 3.705737250000000 ]dielectric_constant: - [ 10.759152289999999, -0.000086320000000, 0.000000000000000 ] - [ 0.000086310000000, 10.759152289999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.884033660000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000285799, 0.0000000000000000 ] forces: - [ -0.0757062300000000, 0.0010501700000000, -0.0003907600000000 ] - [ -0.0000294900000000, 0.0000049300000000, -0.0004306900000000 ] - [ 0.0003912900000000, 0.0000329500000000, -0.0004284400000000 ] - [ 0.0003918500000000, -0.0000426900000000, -0.0004424100000000 ] - [ -0.0036114000000000, 0.0027124700000000, -0.0008106800000000 ] - [ -0.0032899100000000, 0.0029486700000000, -0.0003799200000000 ] - [ -0.0038692000000000, -0.0012646800000000, -0.0004371300000000 ] - [ -0.0042281500000000, -0.0012378400000000, -0.0004114200000000 ] - [ 0.0014480200000000, 0.0043900300000000, -0.0002905800000000 ] - [ 0.0009608100000000, 0.0043769700000000, -0.0004057100000000 ] - [ -0.0015839400000000, -0.0044777900000000, -0.0004386500000000 ] - 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