# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1237400a-4a8d-4d3e-968f-e3efd43e522f/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 Nd3SiCuS7 / P6_3 (173) / materials id 556975](https://mdr.nims.go.jp/datasets/780a1339-4e7e-4f9e-a174-671a9d1991ba) ## 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: - [ 10.052595830000000, -0.000000010000000, 0.000000000000000 ] # a - [ -5.026297900000000, 8.705803370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.693639250000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.231507800000000, 0.874313470000000, 0.747375100000000 ] mass: 144.242000 - symbol: Nd # 2 coordinates: [ 0.357194320000000, 0.231507800000000, 0.247375100000000 ] mass: 144.242000 - symbol: Nd # 3 coordinates: [ 0.125686530000000, 0.357194320000000, 0.747375100000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.768492200000000, 0.125686530000000, 0.247375100000000 ] mass: 144.242000 - symbol: Nd # 5 coordinates: [ 0.874313470000000, 0.642805680000000, 0.247375100000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.642805680000000, 0.768492200000000, 0.747375100000000 ] mass: 144.242000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.224902000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.724902000000000 ] mass: 63.546000 - symbol: Si # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.831896620000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.331896620000000 ] mass: 28.085500 - symbol: S # 11 coordinates: [ 0.523180230000000, 0.109528620000000, 0.976099200000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.835774270000000, 0.088405860000000, 0.734988420000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.109528620000000, 0.586348390000000, 0.476099200000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.476819770000000, 0.890471380000000, 0.476099200000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.164225730000000, 0.911594140000000, 0.234988420000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.462517330000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.911594140000000, 0.747368410000000, 0.734988420000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.962517330000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.586348390000000, 0.476819770000000, 0.976099200000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.747368410000000, 0.835774270000000, 0.234988420000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.413651610000000, 0.523180230000000, 0.476099200000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.890471380000000, 0.413651610000000, 0.976099200000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.088405860000000, 0.252631590000000, 0.234988420000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.252631590000000, 0.164225730000000, 0.734988420000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.099476793604894, 0.057432953346730, 0.000000000000000 ] # a* - [ 0.000000000114265, 0.114865907036254, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.175634590828704 ] # c*unit_cell: lattice: - [ 10.052595830000000, -0.000000010000000, 0.000000000000000 ] # a - [ -5.026297900000000, 8.705803370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.693639250000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.231507800000000, 0.874313470000000, 0.747375100000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.357194320000000, 0.231507800000000, 0.247375100000000 ] mass: 144.242000 reduced_to: 2 - symbol: Nd # 3 coordinates: [ 0.125686530000000, 0.357194320000000, 0.747375100000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.768492200000000, 0.125686530000000, 0.247375100000000 ] mass: 144.242000 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.874313470000000, 0.642805680000000, 0.247375100000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.642805680000000, 0.768492200000000, 0.747375100000000 ] mass: 144.242000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.224902000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.724902000000000 ] mass: 63.546000 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.831896620000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.331896620000000 ] mass: 28.085500 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.523180230000000, 0.109528620000000, 0.976099200000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.835774270000000, 0.088405860000000, 0.734988420000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.109528620000000, 0.586348390000000, 0.476099200000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.476819770000000, 0.890471380000000, 0.476099200000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.164225730000000, 0.911594140000000, 0.234988420000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.462517330000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.911594140000000, 0.747368410000000, 0.734988420000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.962517330000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.586348390000000, 0.476819770000000, 0.976099200000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.747368410000000, 0.835774270000000, 0.234988420000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.413651610000000, 0.523180230000000, 0.476099200000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.890471380000000, 0.413651610000000, 0.976099200000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.088405860000000, 0.252631590000000, 0.234988420000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.252631590000000, 0.164225730000000, 0.734988420000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 10.052595830000000, -0.000000010000000, 0.000000000000000 ] # a - [ -5.026297900000000, 8.705803370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.387278500000001 ] # c points: - symbol: Nd # 1 coordinates: [ 0.231507800000000, 0.874313470000000, 0.373687550000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.231507800000000, 0.874313470000000, 0.873687550000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.357194320000000, 0.231507800000000, 0.123687550000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.357194320000000, 0.231507800000000, 0.623687550000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 5 coordinates: [ 0.125686530000000, 0.357194320000000, 0.373687550000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.125686530000000, 0.357194320000000, 0.873687550000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 7 coordinates: [ 0.768492200000000, 0.125686530000000, 0.123687550000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.768492200000000, 0.125686530000000, 0.623687550000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 9 coordinates: [ 0.874313470000000, 0.642805680000000, 0.123687550000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.874313470000000, 0.642805680000000, 0.623687550000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 11 coordinates: [ 0.642805680000000, 0.768492200000000, 0.373687550000000 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 12 coordinates: [ 0.642805680000000, 0.768492200000000, 0.873687550000000 ] mass: 144.242000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.112451000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.612451000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.362451000000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.862451000000000 ] mass: 63.546000 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.415948310000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.915948310000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.165948310000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.665948310000000 ] mass: 28.085500 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.523180230000000, 0.109528620000000, 0.488049600000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.523180230000000, 0.109528620000000, 0.988049600000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.835774270000000, 0.088405860000000, 0.367494210000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.835774270000000, 0.088405860000000, 0.867494210000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.109528620000000, 0.586348390000000, 0.238049600000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.109528620000000, 0.586348390000000, 0.738049600000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.476819770000000, 0.890471380000000, 0.238049600000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.476819770000000, 0.890471380000000, 0.738049600000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.164225730000000, 0.911594140000000, 0.117494210000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.164225730000000, 0.911594140000000, 0.617494210000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.231258665000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.731258665000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.911594140000000, 0.747368410000000, 0.367494210000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.911594140000000, 0.747368410000000, 0.867494210000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.481258665000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.981258665000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.586348390000000, 0.476819770000000, 0.488049600000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.586348390000000, 0.476819770000000, 0.988049600000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.747368410000000, 0.835774270000000, 0.117494210000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.747368410000000, 0.835774270000000, 0.617494210000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.413651610000000, 0.523180230000000, 0.238049600000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.413651610000000, 0.523180230000000, 0.738049600000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.890471380000000, 0.413651610000000, 0.488049600000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.890471380000000, 0.413651610000000, 0.988049600000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.088405860000000, 0.252631590000000, 0.117494210000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.088405860000000, 0.252631590000000, 0.617494210000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.252631590000000, 0.164225730000000, 0.367494210000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.252631590000000, 0.164225730000000, 0.867494210000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Nd) - [ 4.746989910000000, -0.665711930000000, -0.298746440000000 ] - [ -0.565742600000000, 3.628680260000000, 0.560667940000000 ] - [ -0.006533420000000, 0.233493240000000, 3.678591160000000 ]- # 2 (Nd) - [ 4.441493125726963, 0.742121250751020, -0.634925899064154 ] - [ 0.842090580470684, 3.934177044273037, 0.021611964090069 ] - [ -0.205477787403971, 0.111088512157695, 3.678591160000000 ]- # 3 (Nd) - [ 3.375022219163837, -0.226363316535403, -0.336179459064154 ] - [ -0.126393984763553, 5.000647950836163, -0.539055975909931 ] - [ -0.198944367403971, -0.122404727842305, 3.678591160000000 ]- # 4 (Nd) - [ 4.746989910000000, -0.665711930000000, 0.298746440000000 ] - [ -0.565742600000000, 3.628680260000000, -0.560667940000000 ] - [ 0.006533420000000, -0.233493240000000, 3.678591160000000 ]- # 5 (Nd) - [ 3.375022219163837, -0.226363316535403, 0.336179459064154 ] - [ -0.126393984763553, 5.000647950836163, 0.539055975909931 ] - [ 0.198944367403971, 0.122404727842305, 3.678591160000000 ]- # 6 (Nd) - [ 4.441493125726963, 0.742121250751020, 0.634925899064154 ] - [ 0.842090580470684, 3.934177044273037, -0.021611964090069 ] - [ 0.205477787403971, -0.111088512157695, 3.678591160000000 ]- # 7 (Cu) - [ 0.083557690000000, -0.017228060000000, 0.000000000000000 ] - [ 0.017228060000000, 0.083557680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.488244290000000 ]- # 8 (Cu) - [ 0.083557682485024, -0.017228064347649, 0.000000000000000 ] - [ 0.017228055652351, 0.083557687514976, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.488244290000000 ]- # 9 (Si) - [ 2.725372560000000, 0.252977900000000, 0.000000000000000 ] - [ -0.252977900000000, 2.725372560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.359334170000000 ]- # 10 (Si) - [ 2.725372560219902, 0.252977900257287, 0.000000000000000 ] - [ -0.252977899742713, 2.725372559780098, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.359334170000000 ]- # 11 (S) - [ -2.464399530000000, -0.367291120000000, -0.248591550000000 ] - [ -0.240395510000000, -2.331487500000000, 0.117766720000000 ] - [ -0.214625870000000, -0.012005350000000, -1.588388440000000 ]- # 12 (S) - [ -1.582284230000000, -0.358553090000000, -0.077035680000000 ] - [ -0.469474600000000, -2.642837410000000, -0.006182400000000 ] - [ -0.069232170000000, 0.112043800000000, -2.525378240000000 ]- # 13 (S) - [ -2.627851537115230, 0.146026449672945, -0.022306803890136 ] - [ 0.272922059646557, -2.168035492884770, 0.274169957336424 ] - [ -0.117709872943290, 0.179868780769643, -1.588388440000000 ]- # 14 (S) - [ -2.464399530000000, -0.367291120000000, 0.248591550000000 ] - [ -0.240395510000000, -2.331487500000000, -0.117766720000000 ] - [ 0.214625870000000, 0.012005350000000, -1.588388440000000 ]- # 15 (S) - [ -1.582284230000000, -0.358553090000000, 0.077035680000000 ] - [ -0.469474600000000, -2.642837410000000, 0.006182400000000 ] - [ 0.069232170000000, -0.112043800000000, -2.525378240000000 ]- # 16 (S) - [ -1.840922480000000, -0.061834710000000, 0.000000000000000 ] - [ 0.061834710000000, -1.840922490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.542051890000000 ]- # 17 (S) - [ -2.736245622240263, -0.196765321214444, 0.043871955506319 ] - [ -0.307686829617115, -1.488876017759737, -0.063623655864523 ] - [ -0.062416692155210, -0.115978718065228, -2.525378240000000 ]- # 18 (S) - [ -1.840922487553750, -0.061834714393015, 0.000000000000000 ] - [ 0.061834705606985, -1.840922482446250, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.542051890000000 ]- # 19 (S) - [ -2.101579478023382, 0.030921255658006, 0.226284746109864 ] - [ 0.157816864924432, -2.694307551976618, 0.156403237336424 ] - [ 0.096915997056710, 0.191874130769643, -1.588388440000000 ]- # 20 (S) - [ -2.019152607638573, 0.721700675418758, -0.033163724493681 ] - [ 0.610779165498516, -2.205969032361426, -0.069806055864523 ] - [ -0.131648862155210, -0.003934918065228, -2.525378240000000 ]- # 21 (S) - [ -2.101579478023382, 0.030921255658006, -0.226284746109864 ] - [ 0.157816864924432, -2.694307551976618, -0.156403237336424 ] - [ -0.096915997056710, -0.191874130769643, -1.588388440000000 ]- # 22 (S) - [ -2.627851537115230, 0.146026449672945, 0.022306803890136 ] - [ 0.272922059646557, -2.168035492884770, -0.274169957336424 ] - [ 0.117709872943290, -0.179868780769643, -1.588388440000000 ]- # 23 (S) - [ -2.736245622240263, -0.196765321214444, -0.043871955506319 ] - [ -0.307686829617115, -1.488876017759737, 0.063623655864523 ] - [ 0.062416692155210, 0.115978718065228, -2.525378240000000 ]- # 24 (S) - [ -2.019152607638573, 0.721700675418758, 0.033163724493681 ] - [ 0.610779165498516, -2.205969032361426, 0.069806055864523 ] - [ 0.131648862155210, 0.003934918065228, -2.525378240000000 ]dielectric_constant: - [ 8.066823440000000, -0.000032620000000, 0.000000000000000 ] - [ 0.000032630000000, 8.066823440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.613817400000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000099477, 0.0000000000000000 ] forces: - [ -0.0948348500000000, 0.0038798500000000, 0.0081050400000000 ] - [ -0.0020297400000000, 0.0010366800000000, -0.0007953400000000 ] - [ -0.0016970700000000, -0.0019466500000000, 0.0015754800000000 ] - [ -0.0033135800000000, -0.0024849300000000, -0.0016294000000000 ] - [ 0.0026091300000000, -0.0076451600000000, -0.0011118400000000 ] - [ 0.0000023400000000, -0.0018204300000000, -0.0000421800000000 ] - [ 0.0039627300000000, 0.0022709000000000, -0.0007613700000000 ] - [ 0.0039479300000000, -0.0002716700000000, 0.0007113000000000 ] - [ -0.0009072900000000, 0.0038409000000000, 0.0055885400000000 ] - [ 0.0010316000000000, 0.0035007100000000, -0.0056185500000000 ] - [ 0.0140024900000000, 0.0010668300000000, 0.0006062500000000 ] - [ 0.0015034400000000, 0.0009492600000000, -0.0001850400000000 ] - [ 0.0002229200000000, 0.0000504400000000, 0.0010899800000000 ] - 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