# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4a7d2847-d54f-4e11-9583-fae423c70f03/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 Si(Cu4S3)2 / Pmn2_1 (31) / materials id 13872](https://mdr.nims.go.jp/datasets/f7fe04f5-d077-44ad-acb7-45cfbfbee3ca) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.888791080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.754872850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.503089230000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.747665960000000, 0.511680670000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.252334040000000, 0.011680670000000 ] mass: 28.085500 - symbol: S # 3 coordinates: [ 0.000000000000000, 0.794687360000000, 0.742332590000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.500000000000000, 0.205312640000000, 0.242332590000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.497772060000000, 0.146808970000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.500000000000000, 0.502227940000000, 0.646808970000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.001750790000000, 0.147063710000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.500000000000000, 0.998249210000000, 0.647063710000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.742759250000000, 0.245734660000000, 0.891719520000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.757240750000000, 0.754265340000000, 0.391719520000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.242759250000000, 0.754265340000000, 0.391719520000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.257240750000000, 0.245734660000000, 0.891719520000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.500000000000000, 0.725374140000000, 0.997903340000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.000000000000000, 0.274625860000000, 0.497903340000000 ] mass: 32.065000 - symbol: Cu # 15 coordinates: [ 0.500000000000000, 0.272305810000000, 0.475831180000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.727694190000000, 0.975831180000000 ] mass: 63.546000 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.608157230000000, 0.533337870000000 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.500000000000000, 0.391842770000000, 0.033337870000000 ] mass: 63.546000 - symbol: Cu # 19 coordinates: [ 0.707891610000000, 0.842382630000000, 0.152658610000000 ] mass: 63.546000 - symbol: Cu # 20 coordinates: [ 0.792108390000000, 0.157617370000000, 0.652658610000000 ] mass: 63.546000 - symbol: Cu # 21 coordinates: [ 0.207891610000000, 0.157617370000000, 0.652658610000000 ] mass: 63.546000 - symbol: Cu # 22 coordinates: [ 0.292108390000000, 0.842382630000000, 0.152658610000000 ] mass: 63.546000 - symbol: Cu # 23 coordinates: [ 0.706847020000000, 0.890798570000000, 0.853115240000000 ] mass: 63.546000 - symbol: Cu # 24 coordinates: [ 0.793152980000000, 0.109201430000000, 0.353115240000000 ] mass: 63.546000 - symbol: Cu # 25 coordinates: [ 0.206847020000000, 0.109201430000000, 0.353115240000000 ] mass: 63.546000 - symbol: Cu # 26 coordinates: [ 0.293152980000000, 0.890798570000000, 0.853115240000000 ] mass: 63.546000 - symbol: Cu # 27 coordinates: [ 0.700308810000000, 0.472809720000000, 0.260577450000000 ] mass: 63.546000 - symbol: Cu # 28 coordinates: [ 0.799691190000000, 0.527190280000000, 0.760577450000000 ] mass: 63.546000 - symbol: Cu # 29 coordinates: [ 0.200308810000000, 0.527190280000000, 0.760577450000000 ] mass: 63.546000 - symbol: Cu # 30 coordinates: [ 0.299691190000000, 0.472809720000000, 0.260577450000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.145163351361209, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.148041276602268, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.105228939326712 ] # c*unit_cell: lattice: - [ 6.888791080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.754872850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.503089230000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.747665960000000, 0.511680670000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.252334040000000, 0.011680670000000 ] mass: 28.085500 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.000000000000000, 0.794687360000000, 0.742332590000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.500000000000000, 0.205312640000000, 0.242332590000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.497772060000000, 0.146808970000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.500000000000000, 0.502227940000000, 0.646808970000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.001750790000000, 0.147063710000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.500000000000000, 0.998249210000000, 0.647063710000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.742759250000000, 0.245734660000000, 0.891719520000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.757240750000000, 0.754265340000000, 0.391719520000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.242759250000000, 0.754265340000000, 0.391719520000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.257240750000000, 0.245734660000000, 0.891719520000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.500000000000000, 0.725374140000000, 0.997903340000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.000000000000000, 0.274625860000000, 0.497903340000000 ] mass: 32.065000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.500000000000000, 0.272305810000000, 0.475831180000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.727694190000000, 0.975831180000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.608157230000000, 0.533337870000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.500000000000000, 0.391842770000000, 0.033337870000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.707891610000000, 0.842382630000000, 0.152658610000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.792108390000000, 0.157617370000000, 0.652658610000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.207891610000000, 0.157617370000000, 0.652658610000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.292108390000000, 0.842382630000000, 0.152658610000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 23 coordinates: [ 0.706847020000000, 0.890798570000000, 0.853115240000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 24 coordinates: [ 0.793152980000000, 0.109201430000000, 0.353115240000000 ] mass: 63.546000 reduced_to: 24 - symbol: Cu # 25 coordinates: [ 0.206847020000000, 0.109201430000000, 0.353115240000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.293152980000000, 0.890798570000000, 0.853115240000000 ] mass: 63.546000 reduced_to: 26 - symbol: Cu # 27 coordinates: [ 0.700308810000000, 0.472809720000000, 0.260577450000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 28 coordinates: [ 0.799691190000000, 0.527190280000000, 0.760577450000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 29 coordinates: [ 0.200308810000000, 0.527190280000000, 0.760577450000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.299691190000000, 0.472809720000000, 0.260577450000000 ] mass: 63.546000 reduced_to: 30supercell: lattice: - [ 13.777582160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.509745700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.503089230000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.250000000000000, 0.373832980000000, 0.511680670000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.750000000000000, 0.373832980000000, 0.511680670000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.250000000000000, 0.873832980000000, 0.511680670000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.750000000000000, 0.873832980000000, 0.511680670000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.126167020000000, 0.011680670000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.126167020000000, 0.011680670000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.626167020000000, 0.011680670000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.626167020000000, 0.011680670000000 ] mass: 28.085500 reduced_to: 5 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.397343680000000, 0.742332590000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.500000000000000, 0.397343680000000, 0.742332590000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.000000000000000, 0.897343680000000, 0.742332590000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.897343680000000, 0.742332590000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.250000000000000, 0.102656320000000, 0.242332590000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.750000000000000, 0.102656320000000, 0.242332590000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.250000000000000, 0.602656320000000, 0.242332590000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.750000000000000, 0.602656320000000, 0.242332590000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.000000000000000, 0.248886030000000, 0.146808970000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.500000000000000, 0.248886030000000, 0.146808970000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.000000000000000, 0.748886030000000, 0.146808970000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.500000000000000, 0.748886030000000, 0.146808970000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.250000000000000, 0.251113970000000, 0.646808970000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.750000000000000, 0.251113970000000, 0.646808970000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.250000000000000, 0.751113970000000, 0.646808970000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.750000000000000, 0.751113970000000, 0.646808970000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.000875395000000, 0.147063710000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.500000000000000, 0.000875395000000, 0.147063710000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.500875395000000, 0.147063710000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.500000000000000, 0.500875395000000, 0.147063710000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.250000000000000, 0.499124605000000, 0.647063710000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.750000000000000, 0.499124605000000, 0.647063710000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.250000000000000, 0.999124605000000, 0.647063710000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.750000000000000, 0.999124605000000, 0.647063710000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.371379625000000, 0.122867330000000, 0.891719520000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.871379625000000, 0.122867330000000, 0.891719520000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.371379625000000, 0.622867330000000, 0.891719520000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.871379625000000, 0.622867330000000, 0.891719520000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.378620375000000, 0.377132670000000, 0.391719520000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.878620375000000, 0.377132670000000, 0.391719520000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.378620375000000, 0.877132670000000, 0.391719520000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.878620375000000, 0.877132670000000, 0.391719520000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.121379625000000, 0.377132670000000, 0.391719520000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.621379625000000, 0.377132670000000, 0.391719520000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.121379625000000, 0.877132670000000, 0.391719520000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.621379625000000, 0.877132670000000, 0.391719520000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.128620375000000, 0.122867330000000, 0.891719520000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.628620375000000, 0.122867330000000, 0.891719520000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.128620375000000, 0.622867330000000, 0.891719520000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.628620375000000, 0.622867330000000, 0.891719520000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.250000000000000, 0.362687070000000, 0.997903340000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.750000000000000, 0.362687070000000, 0.997903340000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.250000000000000, 0.862687070000000, 0.997903340000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.750000000000000, 0.862687070000000, 0.997903340000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.000000000000000, 0.137312930000000, 0.497903340000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.500000000000000, 0.137312930000000, 0.497903340000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.637312930000000, 0.497903340000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.500000000000000, 0.637312930000000, 0.497903340000000 ] mass: 32.065000 reduced_to: 53 - symbol: Cu # 57 coordinates: [ 0.250000000000000, 0.136152905000000, 0.475831180000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.750000000000000, 0.136152905000000, 0.475831180000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.250000000000000, 0.636152905000000, 0.475831180000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.750000000000000, 0.636152905000000, 0.475831180000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 61 coordinates: [ 0.000000000000000, 0.363847095000000, 0.975831180000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.500000000000000, 0.363847095000000, 0.975831180000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.000000000000000, 0.863847095000000, 0.975831180000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 64 coordinates: [ 0.500000000000000, 0.863847095000000, 0.975831180000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 65 coordinates: [ 0.000000000000000, 0.304078615000000, 0.533337870000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.500000000000000, 0.304078615000000, 0.533337870000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.000000000000000, 0.804078615000000, 0.533337870000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.500000000000000, 0.804078615000000, 0.533337870000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.250000000000000, 0.195921385000000, 0.033337870000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 70 coordinates: [ 0.750000000000000, 0.195921385000000, 0.033337870000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 71 coordinates: [ 0.250000000000000, 0.695921385000000, 0.033337870000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 72 coordinates: [ 0.750000000000000, 0.695921385000000, 0.033337870000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 73 coordinates: [ 0.353945805000000, 0.421191315000000, 0.152658610000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.853945805000000, 0.421191315000000, 0.152658610000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.353945805000000, 0.921191315000000, 0.152658610000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.853945805000000, 0.921191315000000, 0.152658610000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.396054195000000, 0.078808685000000, 0.652658610000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 78 coordinates: [ 0.896054195000000, 0.078808685000000, 0.652658610000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 79 coordinates: [ 0.396054195000000, 0.578808685000000, 0.652658610000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 80 coordinates: [ 0.896054195000000, 0.578808685000000, 0.652658610000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 81 coordinates: [ 0.103945805000000, 0.078808685000000, 0.652658610000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.603945805000000, 0.078808685000000, 0.652658610000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.103945805000000, 0.578808685000000, 0.652658610000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.603945805000000, 0.578808685000000, 0.652658610000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.146054195000000, 0.421191315000000, 0.152658610000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 86 coordinates: [ 0.646054195000000, 0.421191315000000, 0.152658610000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 87 coordinates: [ 0.146054195000000, 0.921191315000000, 0.152658610000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 88 coordinates: [ 0.646054195000000, 0.921191315000000, 0.152658610000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 89 coordinates: [ 0.353423510000000, 0.445399285000000, 0.853115240000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.853423510000000, 0.445399285000000, 0.853115240000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.353423510000000, 0.945399285000000, 0.853115240000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.853423510000000, 0.945399285000000, 0.853115240000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.396576490000000, 0.054600715000000, 0.353115240000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 94 coordinates: [ 0.896576490000000, 0.054600715000000, 0.353115240000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 95 coordinates: [ 0.396576490000000, 0.554600715000000, 0.353115240000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 96 coordinates: [ 0.896576490000000, 0.554600715000000, 0.353115240000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 97 coordinates: [ 0.103423510000000, 0.054600715000000, 0.353115240000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 98 coordinates: [ 0.603423510000000, 0.054600715000000, 0.353115240000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 99 coordinates: [ 0.103423510000000, 0.554600715000000, 0.353115240000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 100 coordinates: [ 0.603423510000000, 0.554600715000000, 0.353115240000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 101 coordinates: [ 0.146576490000000, 0.445399285000000, 0.853115240000000 ] mass: 63.546000 reduced_to: 101 - symbol: Cu # 102 coordinates: [ 0.646576490000000, 0.445399285000000, 0.853115240000000 ] mass: 63.546000 reduced_to: 101 - symbol: Cu # 103 coordinates: [ 0.146576490000000, 0.945399285000000, 0.853115240000000 ] mass: 63.546000 reduced_to: 101 - symbol: Cu # 104 coordinates: [ 0.646576490000000, 0.945399285000000, 0.853115240000000 ] mass: 63.546000 reduced_to: 101 - symbol: Cu # 105 coordinates: [ 0.350154405000000, 0.236404860000000, 0.260577450000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 106 coordinates: [ 0.850154405000000, 0.236404860000000, 0.260577450000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 107 coordinates: [ 0.350154405000000, 0.736404860000000, 0.260577450000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 108 coordinates: [ 0.850154405000000, 0.736404860000000, 0.260577450000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 109 coordinates: [ 0.399845595000000, 0.263595140000000, 0.760577450000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 110 coordinates: [ 0.899845595000000, 0.263595140000000, 0.760577450000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 111 coordinates: [ 0.399845595000000, 0.763595140000000, 0.760577450000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 112 coordinates: [ 0.899845595000000, 0.763595140000000, 0.760577450000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 113 coordinates: [ 0.100154405000000, 0.263595140000000, 0.760577450000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 114 coordinates: [ 0.600154405000000, 0.263595140000000, 0.760577450000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 115 coordinates: [ 0.100154405000000, 0.763595140000000, 0.760577450000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 116 coordinates: [ 0.600154405000000, 0.763595140000000, 0.760577450000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 117 coordinates: [ 0.149845595000000, 0.236404860000000, 0.260577450000000 ] mass: 63.546000 reduced_to: 117 - symbol: Cu # 118 coordinates: [ 0.649845595000000, 0.236404860000000, 0.260577450000000 ] mass: 63.546000 reduced_to: 117 - symbol: Cu # 119 coordinates: [ 0.149845595000000, 0.736404860000000, 0.260577450000000 ] mass: 63.546000 reduced_to: 117 - symbol: Cu # 120 coordinates: [ 0.649845595000000, 0.736404860000000, 0.260577450000000 ] mass: 63.546000 reduced_to: 117born_effective_charge:- # 1 (Si) - [ 2.626178300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.027878500000000, 0.256467220000000 ] - [ 0.000000000000000, 0.325360180000000, 2.939936280000000 ]- # 2 (Si) - [ 2.626178300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.027878500000000, -0.256467220000000 ] - [ 0.000000000000000, -0.325360180000000, 2.939936280000000 ]- # 3 (S) - [ -1.387996200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.493291910000000, -0.001676960000000 ] - [ 0.000000000000000, 0.022634250000000, -1.103698760000000 ]- # 4 (S) - [ -1.387996200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.493291910000000, 0.001676960000000 ] - [ 0.000000000000000, -0.022634250000000, -1.103698760000000 ]- # 5 (S) - [ -1.651163150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.247458180000000, -0.611274900000000 ] - [ 0.000000000000000, -0.583852000000000, -1.595717780000000 ]- # 6 (S) - [ -1.651163150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.247458180000000, 0.611274900000000 ] - [ 0.000000000000000, 0.583852000000000, -1.595717780000000 ]- # 7 (S) - [ -1.481442490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.346574140000000, 0.272088670000000 ] - [ 0.000000000000000, 0.127679790000000, -2.269746780000000 ]- # 8 (S) - [ -1.481442490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.346574140000000, -0.272088670000000 ] - [ 0.000000000000000, -0.127679790000000, -2.269746780000000 ]- # 9 (S) - [ -2.054912340000000, 0.006449890000000, -0.547343600000000 ] - [ -0.025889830000000, -1.554999420000000, -0.076549590000000 ] - [ -0.583028340000000, -0.111795600000000, -1.837838540000000 ]- # 10 (S) - [ -2.054912340000000, 0.006449890000000, 0.547343600000000 ] - [ -0.025889830000000, -1.554999420000000, 0.076549590000000 ] - [ 0.583028340000000, 0.111795600000000, -1.837838540000000 ]- # 11 (S) - [ -2.054912340000000, -0.006449890000000, -0.547343600000000 ] - [ 0.025889830000000, -1.554999420000000, 0.076549590000000 ] - [ -0.583028340000000, 0.111795600000000, -1.837838540000000 ]- # 12 (S) - [ -2.054912340000000, -0.006449890000000, 0.547343600000000 ] - [ 0.025889830000000, -1.554999420000000, -0.076549590000000 ] - [ 0.583028340000000, -0.111795600000000, -1.837838540000000 ]- # 13 (S) - [ -1.724497730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.572735870000000, 0.310889580000000 ] - [ 0.000000000000000, 0.208857610000000, -1.742476320000000 ]- # 14 (S) - [ -1.724497730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.572735870000000, -0.310889580000000 ] - [ 0.000000000000000, -0.208857610000000, -1.742476320000000 ]- # 15 (Cu) - [ 0.736418970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.831980390000000, -0.331382970000000 ] - [ 0.000000000000000, -0.314503640000000, 0.993420960000000 ]- # 16 (Cu) - [ 0.736418970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.831980390000000, 0.331382970000000 ] - [ 0.000000000000000, 0.314503640000000, 0.993420960000000 ]- # 17 (Cu) - [ 0.849387470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.112539330000000, 0.025398970000000 ] - [ 0.000000000000000, 0.051807940000000, 0.794439850000000 ]- # 18 (Cu) - [ 0.849387470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.112539330000000, -0.025398970000000 ] - [ 0.000000000000000, -0.051807940000000, 0.794439850000000 ]- # 19 (Cu) - [ 0.904532190000000, 0.184474670000000, 0.061490390000000 ] - [ -0.019914240000000, 0.976226660000000, -0.090191090000000 ] - [ 0.029842200000000, 0.068035660000000, 0.972424310000000 ]- # 20 (Cu) - [ 0.904532190000000, 0.184474670000000, -0.061490390000000 ] - [ -0.019914240000000, 0.976226660000000, 0.090191090000000 ] - [ -0.029842200000000, -0.068035660000000, 0.972424310000000 ]- # 21 (Cu) - [ 0.904532190000000, -0.184474670000000, 0.061490390000000 ] - [ 0.019914240000000, 0.976226660000000, 0.090191090000000 ] - [ 0.029842200000000, -0.068035660000000, 0.972424310000000 ]- # 22 (Cu) - [ 0.904532190000000, -0.184474670000000, -0.061490390000000 ] - [ 0.019914240000000, 0.976226660000000, -0.090191090000000 ] - [ -0.029842200000000, 0.068035660000000, 0.972424310000000 ]- # 23 (Cu) - [ 1.086188320000000, 0.103974590000000, -0.041581240000000 ] - [ -0.000722760000000, 1.072645200000000, -0.107410330000000 ] - [ 0.001953660000000, -0.137112390000000, 1.065503680000000 ]- # 24 (Cu) - [ 1.086188320000000, 0.103974590000000, 0.041581240000000 ] - [ -0.000722760000000, 1.072645200000000, 0.107410330000000 ] - [ -0.001953660000000, 0.137112390000000, 1.065503680000000 ]- # 25 (Cu) - [ 1.086188320000000, -0.103974590000000, -0.041581240000000 ] - [ 0.000722760000000, 1.072645200000000, 0.107410330000000 ] - [ 0.001953660000000, 0.137112390000000, 1.065503680000000 ]- # 26 (Cu) - [ 1.086188320000000, -0.103974590000000, 0.041581240000000 ] - [ 0.000722760000000, 1.072645200000000, -0.107410330000000 ] - [ -0.001953660000000, -0.137112390000000, 1.065503680000000 ]- # 27 (Cu) - [ 1.080749240000000, 0.181806870000000, -0.049609640000000 ] - [ 0.056579820000000, 0.849958490000000, 0.106515450000000 ] - [ -0.113006820000000, -0.031742050000000, 0.791831820000000 ]- # 28 (Cu) - [ 1.080749240000000, 0.181806870000000, 0.049609640000000 ] - [ 0.056579820000000, 0.849958490000000, -0.106515450000000 ] - [ 0.113006820000000, 0.031742050000000, 0.791831820000000 ]- # 29 (Cu) - [ 1.080749240000000, -0.181806870000000, -0.049609640000000 ] - [ -0.056579820000000, 0.849958490000000, -0.106515450000000 ] - [ -0.113006820000000, 0.031742050000000, 0.791831820000000 ]- # 30 (Cu) - [ 1.080749240000000, -0.181806870000000, 0.049609640000000 ] - [ -0.056579820000000, 0.849958490000000, 0.106515450000000 ] - [ 0.113006820000000, -0.031742050000000, 0.791831820000000 ]dielectric_constant: - [ 12.484727749999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 12.169418980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 12.129285579999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2066301700000000, -0.0134430400000000, 0.0101486100000000 ] - [ 0.0019093800000000, -0.0132897300000000, 0.0069808300000000 ] - [ -0.0004733700000000, -0.0132890100000000, 0.0069933100000000 ] - [ 0.0000852000000000, -0.0132904400000000, 0.0069821100000000 ] - [ -0.0012464100000000, 0.0153406200000000, 0.0081640100000000 ] - [ -0.0012525500000000, 0.0112338300000000, 0.0057994000000000 ] - [ -0.0015964500000000, 0.0111670900000000, 0.0081438300000000 ] - 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