# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4c3b532-5e6f-4f9a-b3e6-4b2bbc4362d7/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 SiCu2PbS4 / P3_221 (154) / materials id 555818](https://mdr.nims.go.jp/datasets/f90f1940-e5f6-4e09-b6dd-149ea3c3e354) ## 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: "P3_221" number: 154 Hall_symbol: "P 32 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.976814890000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.988407460000000, 5.176073540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.998939470000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.429918520000000, 0.345315840000000, 0.245056290000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.345315840000000, 0.429918520000000, 0.754943710000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.570081480000000, 0.915397320000000, 0.421610380000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.915397320000000, 0.570081480000000, 0.578389620000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.654684160000000, 0.084602680000000, 0.911722960000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.084602680000000, 0.654684160000000, 0.088277040000000 ] mass: 63.546000 - symbol: Si # 7 coordinates: [ 0.716966380000000, 0.000000000000000, 0.166666670000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.716966380000000, 0.833333330000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.283033620000000, 0.283033620000000, 0.500000000000000 ] mass: 28.085500 - symbol: Pb # 10 coordinates: [ 0.534101470000000, 0.000000000000000, 0.666666670000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.000000000000000, 0.534101470000000, 0.333333330000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.465898530000000, 0.465898530000000, 0.000000000000000 ] mass: 207.200000 - symbol: S # 13 coordinates: [ 0.485733030000000, 0.977215850000000, 0.054727210000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.329233160000000, 0.098185360000000, 0.834980810000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.022784150000000, 0.508517190000000, 0.721393880000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.508517190000000, 0.022784150000000, 0.278606120000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.098185360000000, 0.329233160000000, 0.165019190000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.768952190000000, 0.670766840000000, 0.168314150000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.670766840000000, 0.768952190000000, 0.831685850000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.901814640000000, 0.231047810000000, 0.501647480000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.491482810000000, 0.514266970000000, 0.388060550000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.231047810000000, 0.901814640000000, 0.498352520000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.977215850000000, 0.485733030000000, 0.945272790000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.514266970000000, 0.491482810000000, 0.611939450000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.167313195808211, 0.096598318908293, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.193196636846856, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.066671380466608 ] # c*unit_cell: lattice: - [ 5.976814890000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.988407460000000, 5.176073540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.998939470000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.429918520000000, 0.345315840000000, 0.245056290000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.345315840000000, 0.429918520000000, 0.754943710000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.570081480000000, 0.915397320000000, 0.421610380000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.915397320000000, 0.570081480000000, 0.578389620000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.654684160000000, 0.084602680000000, 0.911722960000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.084602680000000, 0.654684160000000, 0.088277040000000 ] mass: 63.546000 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.716966380000000, 0.000000000000000, 0.166666670000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.716966380000000, 0.833333330000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.283033620000000, 0.283033620000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.534101470000000, 0.000000000000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.000000000000000, 0.534101470000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.465898530000000, 0.465898530000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.485733030000000, 0.977215850000000, 0.054727210000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.329233160000000, 0.098185360000000, 0.834980810000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.022784150000000, 0.508517190000000, 0.721393880000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.508517190000000, 0.022784150000000, 0.278606120000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.098185360000000, 0.329233160000000, 0.165019190000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.768952190000000, 0.670766840000000, 0.168314150000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.670766840000000, 0.768952190000000, 0.831685850000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.901814640000000, 0.231047810000000, 0.501647480000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.491482810000000, 0.514266970000000, 0.388060550000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.231047810000000, 0.901814640000000, 0.498352520000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.977215850000000, 0.485733030000000, 0.945272790000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.514266970000000, 0.491482810000000, 0.611939450000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 11.953629780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.976814920000000, 10.352147080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.998939470000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.214959260000000, 0.172657920000000, 0.245056290000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.714959260000000, 0.172657920000000, 0.245056290000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.214959260000000, 0.672657920000000, 0.245056290000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.714959260000000, 0.672657920000000, 0.245056290000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.172657920000000, 0.214959260000000, 0.754943710000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.672657920000000, 0.214959260000000, 0.754943710000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.172657920000000, 0.714959260000000, 0.754943710000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.672657920000000, 0.714959260000000, 0.754943710000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 9 coordinates: [ 0.285040740000000, 0.457698660000000, 0.421610380000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.785040740000000, 0.457698660000000, 0.421610380000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.285040740000000, 0.957698660000000, 0.421610380000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.785040740000000, 0.957698660000000, 0.421610380000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.457698660000000, 0.285040740000000, 0.578389620000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.957698660000000, 0.285040740000000, 0.578389620000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.457698660000000, 0.785040740000000, 0.578389620000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.957698660000000, 0.785040740000000, 0.578389620000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.327342080000000, 0.042301340000000, 0.911722960000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.827342080000000, 0.042301340000000, 0.911722960000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.327342080000000, 0.542301340000000, 0.911722960000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.827342080000000, 0.542301340000000, 0.911722960000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.042301340000000, 0.327342080000000, 0.088277040000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.542301340000000, 0.327342080000000, 0.088277040000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.042301340000000, 0.827342080000000, 0.088277040000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.542301340000000, 0.827342080000000, 0.088277040000000 ] mass: 63.546000 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.358483190000000, 0.000000000000000, 0.166666670000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.858483190000000, 0.000000000000000, 0.166666670000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.358483190000000, 0.500000000000000, 0.166666670000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.858483190000000, 0.500000000000000, 0.166666670000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.358483190000000, 0.833333330000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.500000000000000, 0.358483190000000, 0.833333330000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.858483190000000, 0.833333330000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.500000000000000, 0.858483190000000, 0.833333330000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.141516810000000, 0.141516810000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.641516810000000, 0.141516810000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.141516810000000, 0.641516810000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.641516810000000, 0.641516810000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.267050735000000, 0.000000000000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.767050735000000, 0.000000000000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.267050735000000, 0.500000000000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.767050735000000, 0.500000000000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 41 coordinates: [ 0.000000000000000, 0.267050735000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.500000000000000, 0.267050735000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.000000000000000, 0.767050735000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 44 coordinates: [ 0.500000000000000, 0.767050735000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 45 coordinates: [ 0.232949265000000, 0.232949265000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 46 coordinates: [ 0.732949265000000, 0.232949265000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 47 coordinates: [ 0.232949265000000, 0.732949265000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 48 coordinates: [ 0.732949265000000, 0.732949265000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.242866515000000, 0.488607925000000, 0.054727210000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.742866515000000, 0.488607925000000, 0.054727210000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.242866515000000, 0.988607925000000, 0.054727210000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.742866515000000, 0.988607925000000, 0.054727210000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.164616580000000, 0.049092680000000, 0.834980810000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.664616580000000, 0.049092680000000, 0.834980810000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.164616580000000, 0.549092680000000, 0.834980810000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.664616580000000, 0.549092680000000, 0.834980810000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.011392075000000, 0.254258595000000, 0.721393880000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.511392075000000, 0.254258595000000, 0.721393880000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.011392075000000, 0.754258595000000, 0.721393880000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.511392075000000, 0.754258595000000, 0.721393880000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.254258595000000, 0.011392075000000, 0.278606120000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.754258595000000, 0.011392075000000, 0.278606120000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.254258595000000, 0.511392075000000, 0.278606120000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.754258595000000, 0.511392075000000, 0.278606120000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.049092680000000, 0.164616580000000, 0.165019190000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.549092680000000, 0.164616580000000, 0.165019190000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.049092680000000, 0.664616580000000, 0.165019190000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.549092680000000, 0.664616580000000, 0.165019190000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.384476095000000, 0.335383420000000, 0.168314150000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.884476095000000, 0.335383420000000, 0.168314150000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.384476095000000, 0.835383420000000, 0.168314150000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.884476095000000, 0.835383420000000, 0.168314150000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.335383420000000, 0.384476095000000, 0.831685850000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.835383420000000, 0.384476095000000, 0.831685850000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.335383420000000, 0.884476095000000, 0.831685850000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.835383420000000, 0.884476095000000, 0.831685850000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.450907320000000, 0.115523905000000, 0.501647480000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.950907320000000, 0.115523905000000, 0.501647480000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.450907320000000, 0.615523905000000, 0.501647480000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.950907320000000, 0.615523905000000, 0.501647480000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.245741405000000, 0.257133485000000, 0.388060550000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.745741405000000, 0.257133485000000, 0.388060550000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.245741405000000, 0.757133485000000, 0.388060550000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.745741405000000, 0.757133485000000, 0.388060550000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.115523905000000, 0.450907320000000, 0.498352520000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.615523905000000, 0.450907320000000, 0.498352520000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.115523905000000, 0.950907320000000, 0.498352520000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.615523905000000, 0.950907320000000, 0.498352520000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.488607925000000, 0.242866515000000, 0.945272790000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.988607925000000, 0.242866515000000, 0.945272790000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.488607925000000, 0.742866515000000, 0.945272790000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.988607925000000, 0.742866515000000, 0.945272790000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.257133485000000, 0.245741405000000, 0.611939450000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.757133485000000, 0.245741405000000, 0.611939450000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.257133485000000, 0.745741405000000, 0.611939450000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.757133485000000, 0.745741405000000, 0.611939450000000 ] mass: 32.065000 reduced_to: 93born_effective_charge:- # 1 (Cu) - [ 0.424102430000000, 0.045720250000000, -0.044136650000000 ] - [ -0.078936740000000, 0.470390210000000, -0.010640890000000 ] - [ 0.077198740000000, -0.014259700000000, 0.672550000000000 ]- # 2 (Cu) - [ 0.473201427224924, -0.050589421051099, -0.012853044031343 ] - [ 0.074067568986912, 0.421291212775076, 0.043543904951502 ] - [ 0.050948632575227, -0.059726220093455, 0.672550000000000 ]- # 3 (Cu) - [ 0.444435103051961, -0.090675814275791, -0.031283605968657 ] - [ 0.033981175774283, 0.450057536948039, -0.032903015207313 ] - [ 0.026250107342125, 0.073985920093455, 0.672550000000000 ]- # 4 (Cu) - [ 0.473201426931712, 0.050589421051099, 0.012853044031343 ] - [ -0.074067568686045, 0.421291213068287, 0.043543905025997 ] - [ -0.050948632229060, -0.059726220093455, 0.672550000000000 ]- # 5 (Cu) - [ 0.444435102526413, 0.090675814275791, 0.031283605968657 ] - [ -0.033981175806870, 0.450057537473587, -0.032903015025997 ] - [ -0.026250107770940, 0.073985920093455, 0.672550000000000 ]- # 6 (Cu) - [ 0.424102430264990, -0.045720250000000, 0.044136650000000 ] - [ 0.078936739731721, 0.470390209735010, -0.010640889744188 ] - [ -0.077198739917352, -0.014259700000000, 0.672550000000000 ]- # 7 (Si) - [ 2.727011850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.282731350000000, 0.598777880000000 ] - [ 0.000000000000000, 0.614930430000000, 2.628917160000000 ]- # 8 (Si) - [ 3.143801475000000, 0.240633601517983, -0.518556856460598 ] - [ 0.240633602860404, 2.865941725000000, -0.299388941502752 ] - [ -0.532545372752485, -0.307465213456710, 2.628917160000000 ]- # 9 (Si) - [ 3.143801475000000, -0.240633603933654, 0.518556856460598 ] - [ -0.240633600444733, 2.865941725000000, -0.299388938497248 ] - [ 0.532545372752485, -0.307465216543290, 2.628917160000000 ]- # 10 (Pb) - [ 3.076872590000000, -0.000000010000000, 0.000000000000000 ] - [ 0.000000000000000, 5.147590790000000, -0.405255450000000 ] - [ -0.000000000000000, -0.335804750000000, 4.716813100000000 ]- # 11 (Pb) - [ 4.629911235669873, 0.896647277638334, 0.350961515504756 ] - [ 0.896647292640452, 3.594552144330127, 0.202627726017069 ] - [ 0.290815443562949, 0.167902374157231, 4.716813100000000 ]- # 12 (Pb) - [ 4.629911244330127, -0.896647291639589, -0.350961515504756 ] - [ -0.896647268639197, 3.594552135669873, 0.202627723982931 ] - [ -0.290815443562949, 0.167902375842769, 4.716813100000000 ]- # 13 (S) - [ -1.891054990000000, 0.613914580000000, -0.549763810000000 ] - [ 0.720959950000000, -2.261148570000000, -0.012842410000000 ] - [ -0.828960560000000, -0.108319550000000, -2.241558320000000 ]- # 14 (S) - [ -1.502229710000000, -0.601975140000000, 0.366510630000000 ] - [ -0.280551220000000, -2.357162660000000, -0.466758040000000 ] - [ 0.504101120000000, -0.379520100000000, -2.103856810000000 ]- # 15 (S) - [ -1.590607547741567, -0.547496542034163, 0.286003756950876 ] - [ -0.440451165112789, -2.561596012258433, -0.469688219447343 ] - [ 0.508287763897744, -0.663741130568179, -2.241558320000000 ]- # 16 (S) - [ -1.891054986441813, -0.613914580000000, 0.549763810000000 ] - [ -0.720959947854975, -2.261148573558187, -0.012842406813624 ] - [ 0.828960560627809, -0.108319550000000, -2.241558320000000 ]- # 17 (S) - [ -1.761284295984160, -0.430116458727597, 0.587479636881905 ] - [ -0.751540370670714, -2.098108074015840, -0.084028493395653 ] - [ 0.580724607279162, -0.246804326017267, -2.103856810000000 ]- # 18 (S) - [ -1.761284298477072, 0.430116458727597, -0.587479636881905 ] - [ 0.751540372622910, -2.098108071522928, -0.084028496800626 ] - [ -0.580724605848709, -0.246804326017268, -2.103856810000000 ]- # 19 (S) - [ -2.525574546924058, 0.310277193134338, -0.220969006881905 ] - [ -0.011146726540758, -1.333817823075942, 0.550786535519912 ] - [ -0.076623489478822, 0.626324426017267, -2.103856810000000 ]- # 20 (S) - [ -2.525574545125723, -0.310277193134338, 0.220969006881905 ] - [ 0.011146719633456, -1.333817824874277, 0.550786536800626 ] - [ 0.076623485848709, 0.626324426017268, -2.103856810000000 ]- # 21 (S) - [ -2.746642801793115, -0.226986096180399, 0.263760053049124 ] - [ -0.119940727388798, -1.405560758206885, 0.482530629447343 ] - [ 0.320672796102256, 0.772060680568179, -2.241558320000000 ]- # 22 (S) - [ -1.502229713488987, 0.601975140000000, -0.366510630000000 ] - [ 0.280551224955105, -2.357162656511013, -0.466758042124259 ] - [ -0.504101117800340, -0.379520100000000, -2.103856810000000 ]- # 23 (S) - [ -2.746642803108703, 0.226986096180399, -0.263760053049124 ] - [ 0.119940719616022, -1.405560756891297, 0.482530627918616 ] - [ -0.320672800577042, 0.772060680568179, -2.241558320000000 ]- # 24 (S) - 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