# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c0b53149-7bfb-4d95-a0ff-7e64d0f71b23/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 BaCu6(GeS4)2 / Pbcm (57) / materials id 556714](https://mdr.nims.go.jp/datasets/a8ee3df2-d842-4251-b328-e8ea7c97d9f8) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.065417220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.801392399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.305719610000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.928911750000000, 0.769307520000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.071088250000000, 0.269307520000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.928911750000000, 0.730692480000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.071088250000000, 0.230692480000000, 0.750000000000000 ] mass: 137.327000 - symbol: Cu # 5 coordinates: [ 0.488616150000000, 0.291490860000000, 0.374422420000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.444184400000000, 0.591313830000000, 0.453518810000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.488616150000000, 0.208509140000000, 0.874422420000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.949296670000000, 0.502228560000000, 0.370767910000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.488616150000000, 0.291490860000000, 0.125577580000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.555815600000000, 0.408686170000000, 0.953518810000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.949296670000000, 0.997771440000000, 0.870767910000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.050703330000000, 0.497771440000000, 0.870767910000000 ] mass: 63.546000 - symbol: Cu # 13 coordinates: [ 0.444184400000000, 0.908686170000000, 0.953518810000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.511383850000000, 0.708509140000000, 0.625577580000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.555815600000000, 0.091313830000000, 0.453518810000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.555815600000000, 0.408686170000000, 0.546481190000000 ] mass: 63.546000 - symbol: Cu # 17 coordinates: [ 0.050703330000000, 0.002228560000000, 0.129232090000000 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.444184400000000, 0.591313830000000, 0.046481190000000 ] mass: 63.546000 - symbol: Cu # 19 coordinates: [ 0.511383850000000, 0.708509140000000, 0.874422420000000 ] mass: 63.546000 - symbol: Cu # 20 coordinates: [ 0.444184400000000, 0.908686170000000, 0.546481190000000 ] mass: 63.546000 - symbol: Cu # 21 coordinates: [ 0.050703330000000, 0.497771440000000, 0.629232090000000 ] mass: 63.546000 - symbol: Cu # 22 coordinates: [ 0.949296670000000, 0.997771440000000, 0.629232090000000 ] mass: 63.546000 - symbol: Cu # 23 coordinates: [ 0.949296670000000, 0.502228560000000, 0.129232090000000 ] mass: 63.546000 - symbol: Cu # 24 coordinates: [ 0.511383850000000, 0.791490860000000, 0.374422420000000 ] mass: 63.546000 - symbol: Cu # 25 coordinates: [ 0.511383850000000, 0.791490860000000, 0.125577580000000 ] mass: 63.546000 - symbol: Cu # 26 coordinates: [ 0.050703330000000, 0.002228560000000, 0.370767910000000 ] mass: 63.546000 - symbol: Cu # 27 coordinates: [ 0.488616150000000, 0.208509140000000, 0.625577580000000 ] mass: 63.546000 - symbol: Cu # 28 coordinates: [ 0.555815600000000, 0.091313830000000, 0.046481190000000 ] mass: 63.546000 - symbol: Ge # 29 coordinates: [ 0.545724920000000, 0.459414080000000, 0.750000000000000 ] mass: 72.640000 - symbol: Ge # 30 coordinates: [ 0.545724920000000, 0.040585920000000, 0.250000000000000 ] mass: 72.640000 - symbol: Ge # 31 coordinates: [ 0.454275080000000, 0.959414080000000, 0.750000000000000 ] mass: 72.640000 - symbol: Ge # 32 coordinates: [ 0.994339550000000, 0.750000000000000, 0.500000000000000 ] mass: 72.640000 - symbol: Ge # 33 coordinates: [ 0.454275080000000, 0.540585920000000, 0.250000000000000 ] mass: 72.640000 - symbol: Ge # 34 coordinates: [ 0.994339550000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Ge # 35 coordinates: [ 0.005660450000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 - symbol: Ge # 36 coordinates: [ 0.005660450000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: S # 37 coordinates: [ 0.231337130000000, 0.870093430000000, 0.056652930000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.768662870000000, 0.370093430000000, 0.443347070000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.227931590000000, 0.337264330000000, 0.915787790000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.810109440000000, 0.500446610000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.227931590000000, 0.337264330000000, 0.584212210000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.688049680000000, 0.529693160000000, 0.861582240000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.227931590000000, 0.162735670000000, 0.415787790000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.810109440000000, 0.999553390000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.189890560000000, 0.000446610000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.688049680000000, 0.970306840000000, 0.138417760000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.768662870000000, 0.129906570000000, 0.556652930000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.579772690000000, 0.229013410000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.688049680000000, 0.970306840000000, 0.361582240000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.231337130000000, 0.870093430000000, 0.443347070000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.579772690000000, 0.270986590000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.311950320000000, 0.029693160000000, 0.861582240000000 ] mass: 32.065000 - symbol: S # 53 coordinates: [ 0.231337130000000, 0.629906570000000, 0.943347070000000 ] mass: 32.065000 - symbol: S # 54 coordinates: [ 0.772068410000000, 0.662735670000000, 0.084212210000000 ] mass: 32.065000 - symbol: S # 55 coordinates: [ 0.420227310000000, 0.729013410000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 56 coordinates: [ 0.772068410000000, 0.837264330000000, 0.584212210000000 ] mass: 32.065000 - symbol: S # 57 coordinates: [ 0.189890560000000, 0.499553390000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 58 coordinates: [ 0.420227310000000, 0.770986590000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 59 coordinates: [ 0.772068410000000, 0.837264330000000, 0.915787790000000 ] mass: 32.065000 - symbol: S # 60 coordinates: [ 0.768662870000000, 0.129906570000000, 0.943347070000000 ] mass: 32.065000 - symbol: S # 61 coordinates: [ 0.231337130000000, 0.629906570000000, 0.556652930000000 ] mass: 32.065000 - symbol: S # 62 coordinates: [ 0.768662870000000, 0.370093430000000, 0.056652930000000 ] mass: 32.065000 - symbol: S # 63 coordinates: [ 0.311950320000000, 0.470306840000000, 0.138417760000000 ] mass: 32.065000 - symbol: S # 64 coordinates: [ 0.311950320000000, 0.029693160000000, 0.638417760000000 ] mass: 32.065000 - symbol: S # 65 coordinates: [ 0.311950320000000, 0.470306840000000, 0.361582240000000 ] mass: 32.065000 - symbol: S # 66 coordinates: [ 0.688049680000000, 0.529693160000000, 0.638417760000000 ] mass: 32.065000 - symbol: S # 67 coordinates: [ 0.227931590000000, 0.162735670000000, 0.084212210000000 ] mass: 32.065000 - symbol: S # 68 coordinates: [ 0.772068410000000, 0.662735670000000, 0.415787790000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.164869120083383, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.084735763891725, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.057784363929146 ] # c*unit_cell: lattice: - [ 6.065417220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.801392399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.305719610000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.928911750000000, 0.769307520000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.071088250000000, 0.269307520000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.928911750000000, 0.730692480000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.071088250000000, 0.230692480000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.488616150000000, 0.291490860000000, 0.374422420000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.444184400000000, 0.591313830000000, 0.453518810000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.488616150000000, 0.208509140000000, 0.874422420000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.949296670000000, 0.502228560000000, 0.370767910000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.488616150000000, 0.291490860000000, 0.125577580000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.555815600000000, 0.408686170000000, 0.953518810000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.949296670000000, 0.997771440000000, 0.870767910000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.050703330000000, 0.497771440000000, 0.870767910000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.444184400000000, 0.908686170000000, 0.953518810000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.511383850000000, 0.708509140000000, 0.625577580000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.555815600000000, 0.091313830000000, 0.453518810000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.555815600000000, 0.408686170000000, 0.546481190000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.050703330000000, 0.002228560000000, 0.129232090000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.444184400000000, 0.591313830000000, 0.046481190000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.511383850000000, 0.708509140000000, 0.874422420000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.444184400000000, 0.908686170000000, 0.546481190000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.050703330000000, 0.497771440000000, 0.629232090000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.949296670000000, 0.997771440000000, 0.629232090000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 23 coordinates: [ 0.949296670000000, 0.502228560000000, 0.129232090000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 24 coordinates: [ 0.511383850000000, 0.791490860000000, 0.374422420000000 ] mass: 63.546000 reduced_to: 24 - symbol: Cu # 25 coordinates: [ 0.511383850000000, 0.791490860000000, 0.125577580000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.050703330000000, 0.002228560000000, 0.370767910000000 ] mass: 63.546000 reduced_to: 26 - symbol: Cu # 27 coordinates: [ 0.488616150000000, 0.208509140000000, 0.625577580000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 28 coordinates: [ 0.555815600000000, 0.091313830000000, 0.046481190000000 ] mass: 63.546000 reduced_to: 28 - symbol: Ge # 29 coordinates: [ 0.545724920000000, 0.459414080000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 30 coordinates: [ 0.545724920000000, 0.040585920000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 30 - symbol: Ge # 31 coordinates: [ 0.454275080000000, 0.959414080000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 32 coordinates: [ 0.994339550000000, 0.750000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 32 - symbol: Ge # 33 coordinates: [ 0.454275080000000, 0.540585920000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.994339550000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 34 - symbol: Ge # 35 coordinates: [ 0.005660450000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 35 - symbol: Ge # 36 coordinates: [ 0.005660450000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.231337130000000, 0.870093430000000, 0.056652930000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.768662870000000, 0.370093430000000, 0.443347070000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.227931590000000, 0.337264330000000, 0.915787790000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.810109440000000, 0.500446610000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.227931590000000, 0.337264330000000, 0.584212210000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.688049680000000, 0.529693160000000, 0.861582240000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.227931590000000, 0.162735670000000, 0.415787790000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.810109440000000, 0.999553390000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.189890560000000, 0.000446610000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.688049680000000, 0.970306840000000, 0.138417760000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.768662870000000, 0.129906570000000, 0.556652930000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.579772690000000, 0.229013410000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.688049680000000, 0.970306840000000, 0.361582240000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.231337130000000, 0.870093430000000, 0.443347070000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.579772690000000, 0.270986590000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.311950320000000, 0.029693160000000, 0.861582240000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.231337130000000, 0.629906570000000, 0.943347070000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.772068410000000, 0.662735670000000, 0.084212210000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.420227310000000, 0.729013410000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.772068410000000, 0.837264330000000, 0.584212210000000 ] mass: 32.065000 reduced_to: 56 - symbol: S # 57 coordinates: [ 0.189890560000000, 0.499553390000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.420227310000000, 0.770986590000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 59 coordinates: [ 0.772068410000000, 0.837264330000000, 0.915787790000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 60 coordinates: [ 0.768662870000000, 0.129906570000000, 0.943347070000000 ] mass: 32.065000 reduced_to: 60 - symbol: S # 61 coordinates: [ 0.231337130000000, 0.629906570000000, 0.556652930000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.768662870000000, 0.370093430000000, 0.056652930000000 ] mass: 32.065000 reduced_to: 62 - symbol: S # 63 coordinates: [ 0.311950320000000, 0.470306840000000, 0.138417760000000 ] mass: 32.065000 reduced_to: 63 - symbol: S # 64 coordinates: [ 0.311950320000000, 0.029693160000000, 0.638417760000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 65 coordinates: [ 0.311950320000000, 0.470306840000000, 0.361582240000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.688049680000000, 0.529693160000000, 0.638417760000000 ] mass: 32.065000 reduced_to: 66 - symbol: S # 67 coordinates: [ 0.227931590000000, 0.162735670000000, 0.084212210000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.772068410000000, 0.662735670000000, 0.415787790000000 ] mass: 32.065000 reduced_to: 68supercell: lattice: - [ 12.130834439999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.801392399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.305719610000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.464455875000000, 0.769307520000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.964455875000000, 0.769307520000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.035544125000000, 0.269307520000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.535544125000000, 0.269307520000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.464455875000000, 0.730692480000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.964455875000000, 0.730692480000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.035544125000000, 0.230692480000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.535544125000000, 0.230692480000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.244308075000000, 0.291490860000000, 0.374422420000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.744308075000000, 0.291490860000000, 0.374422420000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.222092200000000, 0.591313830000000, 0.453518810000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.722092200000000, 0.591313830000000, 0.453518810000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.244308075000000, 0.208509140000000, 0.874422420000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.744308075000000, 0.208509140000000, 0.874422420000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.474648335000000, 0.502228560000000, 0.370767910000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.974648335000000, 0.502228560000000, 0.370767910000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 17 coordinates: [ 0.244308075000000, 0.291490860000000, 0.125577580000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.744308075000000, 0.291490860000000, 0.125577580000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.277907800000000, 0.408686170000000, 0.953518810000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.777907800000000, 0.408686170000000, 0.953518810000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.474648335000000, 0.997771440000000, 0.870767910000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.974648335000000, 0.997771440000000, 0.870767910000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.025351665000000, 0.497771440000000, 0.870767910000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 24 coordinates: [ 0.525351665000000, 0.497771440000000, 0.870767910000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 25 coordinates: [ 0.222092200000000, 0.908686170000000, 0.953518810000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.722092200000000, 0.908686170000000, 0.953518810000000 ] mass: 63.546000 reduced_to: 25 - 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