# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e9b7c295-9a2d-4354-99e4-e3662c90b5c2/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 CuAsPbS3 / Pmn2_1 (31) / materials id 628643](https://mdr.nims.go.jp/datasets/b26bea67-9df8-4bfc-8cdf-ad9f5c8e9050) ## 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: - [ 7.588275640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.953544060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.649297060000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.741151180000000, 0.778572530000000, 0.430399540000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.241151180000000, 0.221427470000000, 0.930399540000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.758848820000000, 0.221427470000000, 0.930399540000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.258848820000000, 0.778572530000000, 0.430399540000000 ] mass: 63.546000 - symbol: As # 5 coordinates: [ 0.500000000000000, 0.435393200000000, 0.575957310000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.000000000000000, 0.003393830000000, 0.661328310000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.500000000000000, 0.996606170000000, 0.161328310000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.000000000000000, 0.564606800000000, 0.075957310000000 ] mass: 74.921600 - symbol: Pb # 9 coordinates: [ 0.500000000000000, 0.580588710000000, 0.996512640000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.000000000000000, 0.419411290000000, 0.496512640000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.000000000000000, 0.061057730000000, 0.191186330000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.500000000000000, 0.938942270000000, 0.691186330000000 ] mass: 207.200000 - symbol: S # 13 coordinates: [ 0.500000000000000, 0.745796040000000, 0.285321370000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.225170990000000, 0.060290320000000, 0.493547330000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.725170990000000, 0.939709680000000, 0.993547330000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.774829010000000, 0.060290320000000, 0.493547330000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.770163210000000, 0.392728620000000, 0.143667080000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.229836790000000, 0.392728620000000, 0.143667080000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.270163210000000, 0.607271380000000, 0.643667080000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.274829010000000, 0.939709680000000, 0.993547330000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.000000000000000, 0.254203960000000, 0.785321370000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.500000000000000, 0.278106740000000, 0.799622130000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.000000000000000, 0.721893260000000, 0.299622130000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.729836790000000, 0.607271380000000, 0.643667080000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.131782245063517, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.125730113828023, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.115616331947327 ] # c*unit_cell: lattice: - [ 7.588275640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.953544060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.649297060000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.741151180000000, 0.778572530000000, 0.430399540000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.241151180000000, 0.221427470000000, 0.930399540000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.758848820000000, 0.221427470000000, 0.930399540000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.258848820000000, 0.778572530000000, 0.430399540000000 ] mass: 63.546000 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.500000000000000, 0.435393200000000, 0.575957310000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.000000000000000, 0.003393830000000, 0.661328310000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.500000000000000, 0.996606170000000, 0.161328310000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.000000000000000, 0.564606800000000, 0.075957310000000 ] mass: 74.921600 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.500000000000000, 0.580588710000000, 0.996512640000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.000000000000000, 0.419411290000000, 0.496512640000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.000000000000000, 0.061057730000000, 0.191186330000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.500000000000000, 0.938942270000000, 0.691186330000000 ] mass: 207.200000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.500000000000000, 0.745796040000000, 0.285321370000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.225170990000000, 0.060290320000000, 0.493547330000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.725170990000000, 0.939709680000000, 0.993547330000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.774829010000000, 0.060290320000000, 0.493547330000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.770163210000000, 0.392728620000000, 0.143667080000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.229836790000000, 0.392728620000000, 0.143667080000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.270163210000000, 0.607271380000000, 0.643667080000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.274829010000000, 0.939709680000000, 0.993547330000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.000000000000000, 0.254203960000000, 0.785321370000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.500000000000000, 0.278106740000000, 0.799622130000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.000000000000000, 0.721893260000000, 0.299622130000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.729836790000000, 0.607271380000000, 0.643667080000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 15.176551280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.907088119999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.649297060000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.370575590000000, 0.389286265000000, 0.430399540000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.870575590000000, 0.389286265000000, 0.430399540000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.370575590000000, 0.889286265000000, 0.430399540000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.870575590000000, 0.889286265000000, 0.430399540000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.120575590000000, 0.110713735000000, 0.930399540000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.620575590000000, 0.110713735000000, 0.930399540000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.120575590000000, 0.610713735000000, 0.930399540000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.620575590000000, 0.610713735000000, 0.930399540000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 9 coordinates: [ 0.379424410000000, 0.110713735000000, 0.930399540000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.879424410000000, 0.110713735000000, 0.930399540000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.379424410000000, 0.610713735000000, 0.930399540000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.879424410000000, 0.610713735000000, 0.930399540000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.129424410000000, 0.389286265000000, 0.430399540000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.629424410000000, 0.389286265000000, 0.430399540000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.129424410000000, 0.889286265000000, 0.430399540000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.629424410000000, 0.889286265000000, 0.430399540000000 ] mass: 63.546000 reduced_to: 13 - symbol: As # 17 coordinates: [ 0.250000000000000, 0.217696600000000, 0.575957310000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.750000000000000, 0.217696600000000, 0.575957310000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 19 coordinates: [ 0.250000000000000, 0.717696600000000, 0.575957310000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 20 coordinates: [ 0.750000000000000, 0.717696600000000, 0.575957310000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 21 coordinates: [ 0.000000000000000, 0.001696915000000, 0.661328310000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.500000000000000, 0.001696915000000, 0.661328310000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 23 coordinates: [ 0.000000000000000, 0.501696915000000, 0.661328310000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 24 coordinates: [ 0.500000000000000, 0.501696915000000, 0.661328310000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 25 coordinates: [ 0.250000000000000, 0.498303085000000, 0.161328310000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.750000000000000, 0.498303085000000, 0.161328310000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 27 coordinates: [ 0.250000000000000, 0.998303085000000, 0.161328310000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 28 coordinates: [ 0.750000000000000, 0.998303085000000, 0.161328310000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 29 coordinates: [ 0.000000000000000, 0.282303400000000, 0.075957310000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.500000000000000, 0.282303400000000, 0.075957310000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 31 coordinates: [ 0.000000000000000, 0.782303400000000, 0.075957310000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 32 coordinates: [ 0.500000000000000, 0.782303400000000, 0.075957310000000 ] mass: 74.921600 reduced_to: 29 - symbol: Pb # 33 coordinates: [ 0.250000000000000, 0.290294355000000, 0.996512640000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.750000000000000, 0.290294355000000, 0.996512640000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.250000000000000, 0.790294355000000, 0.996512640000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.750000000000000, 0.790294355000000, 0.996512640000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.000000000000000, 0.209705645000000, 0.496512640000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.500000000000000, 0.209705645000000, 0.496512640000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.000000000000000, 0.709705645000000, 0.496512640000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.500000000000000, 0.709705645000000, 0.496512640000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 41 coordinates: [ 0.000000000000000, 0.030528865000000, 0.191186330000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.500000000000000, 0.030528865000000, 0.191186330000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.000000000000000, 0.530528865000000, 0.191186330000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 44 coordinates: [ 0.500000000000000, 0.530528865000000, 0.191186330000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 45 coordinates: [ 0.250000000000000, 0.469471135000000, 0.691186330000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 46 coordinates: [ 0.750000000000000, 0.469471135000000, 0.691186330000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 47 coordinates: [ 0.250000000000000, 0.969471135000000, 0.691186330000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 48 coordinates: [ 0.750000000000000, 0.969471135000000, 0.691186330000000 ] mass: 207.200000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.250000000000000, 0.372898020000000, 0.285321370000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.750000000000000, 0.372898020000000, 0.285321370000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.250000000000000, 0.872898020000000, 0.285321370000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.750000000000000, 0.872898020000000, 0.285321370000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.112585495000000, 0.030145160000000, 0.493547330000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.612585495000000, 0.030145160000000, 0.493547330000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.112585495000000, 0.530145160000000, 0.493547330000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.612585495000000, 0.530145160000000, 0.493547330000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.362585495000000, 0.469854840000000, 0.993547330000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.862585495000000, 0.469854840000000, 0.993547330000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.362585495000000, 0.969854840000000, 0.993547330000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.862585495000000, 0.969854840000000, 0.993547330000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.387414505000000, 0.030145160000000, 0.493547330000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.887414505000000, 0.030145160000000, 0.493547330000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.387414505000000, 0.530145160000000, 0.493547330000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.887414505000000, 0.530145160000000, 0.493547330000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.385081605000000, 0.196364310000000, 0.143667080000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.885081605000000, 0.196364310000000, 0.143667080000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.385081605000000, 0.696364310000000, 0.143667080000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.885081605000000, 0.696364310000000, 0.143667080000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.114918395000000, 0.196364310000000, 0.143667080000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.614918395000000, 0.196364310000000, 0.143667080000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.114918395000000, 0.696364310000000, 0.143667080000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.614918395000000, 0.696364310000000, 0.143667080000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.135081605000000, 0.303635690000000, 0.643667080000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.635081605000000, 0.303635690000000, 0.643667080000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.135081605000000, 0.803635690000000, 0.643667080000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.635081605000000, 0.803635690000000, 0.643667080000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.137414505000000, 0.469854840000000, 0.993547330000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.637414505000000, 0.469854840000000, 0.993547330000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.137414505000000, 0.969854840000000, 0.993547330000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.637414505000000, 0.969854840000000, 0.993547330000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.000000000000000, 0.127101980000000, 0.785321370000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.500000000000000, 0.127101980000000, 0.785321370000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.000000000000000, 0.627101980000000, 0.785321370000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.500000000000000, 0.627101980000000, 0.785321370000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.250000000000000, 0.139053370000000, 0.799622130000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.750000000000000, 0.139053370000000, 0.799622130000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.250000000000000, 0.639053370000000, 0.799622130000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.750000000000000, 0.639053370000000, 0.799622130000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.000000000000000, 0.360946630000000, 0.299622130000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.500000000000000, 0.360946630000000, 0.299622130000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.000000000000000, 0.860946630000000, 0.299622130000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.500000000000000, 0.860946630000000, 0.299622130000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.364918395000000, 0.303635690000000, 0.643667080000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.864918395000000, 0.303635690000000, 0.643667080000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.364918395000000, 0.803635690000000, 0.643667080000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.864918395000000, 0.803635690000000, 0.643667080000000 ] mass: 32.065000 reduced_to: 93born_effective_charge:- # 1 (Cu) - [ 0.338170010000000, 0.030836540000000, -0.030973200000000 ] - [ 0.125017330000000, 0.510412560000000, -0.166235440000000 ] - [ 0.120648290000000, -0.029694130000000, 0.140921700000000 ]- # 2 (Cu) - [ 0.338170010000000, -0.030836540000000, -0.030973200000000 ] - [ -0.125017330000000, 0.510412560000000, 0.166235440000000 ] - [ 0.120648290000000, 0.029694130000000, 0.140921700000000 ]- # 3 (Cu) - [ 0.338170010000000, 0.030836540000000, 0.030973200000000 ] - [ 0.125017330000000, 0.510412560000000, 0.166235440000000 ] - [ -0.120648290000000, 0.029694130000000, 0.140921700000000 ]- # 4 (Cu) - [ 0.338170010000000, -0.030836540000000, 0.030973200000000 ] - [ -0.125017330000000, 0.510412560000000, -0.166235440000000 ] - [ -0.120648290000000, -0.029694130000000, 0.140921700000000 ]- # 5 (As) - [ 2.289207090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.230250270000000, -0.719200630000000 ] - [ 0.000000000000000, -1.279991070000000, 1.004584620000000 ]- # 6 (As) - [ 2.467755710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.595372010000000, 1.339440690000000 ] - [ 0.000000000000000, 0.782230920000000, 2.234799940000000 ]- # 7 (As) - [ 2.467755710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.595372010000000, -1.339440690000000 ] - [ 0.000000000000000, -0.782230920000000, 2.234799940000000 ]- # 8 (As) - [ 2.289207090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.230250270000000, 0.719200630000000 ] - [ 0.000000000000000, 1.279991070000000, 1.004584620000000 ]- # 9 (Pb) - [ 3.584178780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.071544980000000, 1.028322830000000 ] - [ 0.000000000000000, 0.854862260000000, 3.613116210000000 ]- # 10 (Pb) - [ 3.584178780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.071544980000000, -1.028322830000000 ] - [ 0.000000000000000, -0.854862260000000, 3.613116210000000 ]- # 11 (Pb) - [ 4.280269200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.403366410000000, -0.670035820000000 ] - [ 0.000000000000000, -0.640024430000000, 4.142154160000000 ]- # 12 (Pb) - [ 4.280269200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.403366410000000, 0.670035820000000 ] - [ 0.000000000000000, 0.640024430000000, 4.142154160000000 ]- # 13 (S) - [ -0.790313580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.075972060000000, -0.270914320000000 ] - [ 0.000000000000000, 0.387027250000000, -1.980054410000000 ]- # 14 (S) - [ -3.007664310000000, 0.332853240000000, -0.538270720000000 ] - [ 0.731140930000000, -1.755578500000000, -0.291594500000000 ] - [ -0.347119470000000, 0.301759080000000, -2.354013920000000 ]- # 15 (S) - [ -3.007664310000000, -0.332853240000000, -0.538270720000000 ] - [ -0.731140930000000, -1.755578500000000, 0.291594500000000 ] - [ -0.347119470000000, -0.301759080000000, -2.354013920000000 ]- # 16 (S) - [ -3.007664310000000, -0.332853240000000, 0.538270720000000 ] - [ -0.731140930000000, -1.755578500000000, -0.291594500000000 ] - [ 0.347119470000000, 0.301759080000000, -2.354013920000000 ]- # 17 (S) - [ -2.844041720000000, 0.127041470000000, -0.554037160000000 ] - [ 0.189593780000000, -2.096726920000000, 0.514893690000000 ] - [ -0.750022430000000, -0.135336660000000, -1.173996430000000 ]- # 18 (S) - [ -2.844041720000000, -0.127041470000000, 0.554037160000000 ] - [ -0.189593780000000, -2.096726920000000, 0.514893690000000 ] - [ 0.750022430000000, -0.135336660000000, -1.173996430000000 ]- # 19 (S) - [ -2.844041720000000, -0.127041470000000, -0.554037160000000 ] - 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