# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cb310890-c9c4-411c-8916-8dd257e3fb14/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 Cu3SbS3 / P2_1/c (14) / materials id 554272](https://mdr.nims.go.jp/datasets/fa7dcbf0-e6b8-4a74-a6ec-ea2e5b3d2390) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.485515080000000, 0.000000000000000, 0.023320230000000 ] # a - [ 0.000000000000000, 9.962156600000000, 0.000000000000000 ] # b - [ -0.019184800000000, 0.000000000000000, 13.299370290000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.756603480000000, 0.614553550000000, 0.063678570000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.226508290000000, 0.876066690000000, 0.179629300000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.442954340000000, 0.045326850000000, 0.854623470000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.328937930000000, 0.898446690000000, 0.701616760000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.442954340000000, 0.454673150000000, 0.354623470000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.557045660000000, 0.954673150000000, 0.145376530000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.756603480000000, 0.885446450000000, 0.563678570000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.928554110000000, 0.480765620000000, 0.910313950000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.773491710000000, 0.376066690000000, 0.320370700000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.557045660000000, 0.545326850000000, 0.645376530000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.671062070000000, 0.101553310000000, 0.298383240000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.835315390000000, 0.609714250000000, 0.547781300000000 ] mass: 63.546000 - symbol: Cu # 13 coordinates: [ 0.071445890000000, 0.980765620000000, 0.589686050000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.164684610000000, 0.390285750000000, 0.452218700000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.671062070000000, 0.398446690000000, 0.798383240000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.071445890000000, 0.519234380000000, 0.089686050000000 ] mass: 63.546000 - symbol: Cu # 17 coordinates: [ 0.164684610000000, 0.109714250000000, 0.952218700000000 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.243396520000000, 0.114553550000000, 0.436321430000000 ] mass: 63.546000 - symbol: Cu # 19 coordinates: [ 0.928554110000000, 0.019234380000000, 0.410313950000000 ] mass: 63.546000 - symbol: Cu # 20 coordinates: [ 0.243396520000000, 0.385446450000000, 0.936321430000000 ] mass: 63.546000 - symbol: Cu # 21 coordinates: [ 0.226508290000000, 0.623933310000000, 0.679629300000000 ] mass: 63.546000 - symbol: Cu # 22 coordinates: [ 0.328937930000000, 0.601553310000000, 0.201616760000000 ] mass: 63.546000 - symbol: Cu # 23 coordinates: [ 0.773491710000000, 0.123933310000000, 0.820370700000000 ] mass: 63.546000 - symbol: Cu # 24 coordinates: [ 0.835315390000000, 0.890285750000000, 0.047781300000000 ] mass: 63.546000 - symbol: Sb # 25 coordinates: [ 0.302239740000000, 0.748784990000000, 0.449550920000000 ] mass: 121.760000 - symbol: Sb # 26 coordinates: [ 0.800292130000000, 0.743420030000000, 0.297028570000000 ] mass: 121.760000 - symbol: Sb # 27 coordinates: [ 0.697760260000000, 0.248784990000000, 0.050449080000000 ] mass: 121.760000 - symbol: Sb # 28 coordinates: [ 0.199707870000000, 0.256579970000000, 0.702971430000000 ] mass: 121.760000 - symbol: Sb # 29 coordinates: [ 0.302239740000000, 0.751215010000000, 0.949550920000000 ] mass: 121.760000 - symbol: Sb # 30 coordinates: [ 0.199707870000000, 0.243420030000000, 0.202971430000000 ] mass: 121.760000 - symbol: Sb # 31 coordinates: [ 0.800292130000000, 0.756579970000000, 0.797028570000000 ] mass: 121.760000 - symbol: Sb # 32 coordinates: [ 0.697760260000000, 0.251215010000000, 0.550449080000000 ] mass: 121.760000 - symbol: S # 33 coordinates: [ 0.558647540000000, 0.766616690000000, 0.664424340000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.688490790000000, 0.562604400000000, 0.407540120000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.175631900000000, 0.932451110000000, 0.843093900000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.946089150000000, 0.253546720000000, 0.920288550000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.946089150000000, 0.246453280000000, 0.420288550000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.658610140000000, 0.579893020000000, 0.905024320000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.311509210000000, 0.437395600000000, 0.592459880000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.688490790000000, 0.937395600000000, 0.907540120000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.341389860000000, 0.420106980000000, 0.094975680000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.823886620000000, 0.073335700000000, 0.659396940000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.341389860000000, 0.079893020000000, 0.594975680000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.176113380000000, 0.573335700000000, 0.840603060000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.823886620000000, 0.426664300000000, 0.159396940000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.824368100000000, 0.432451110000000, 0.656906100000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.311509210000000, 0.062604400000000, 0.092459880000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.658610140000000, 0.920106980000000, 0.405024320000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.441352460000000, 0.266616690000000, 0.835575660000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.053910850000000, 0.746453280000000, 0.079711450000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.053910850000000, 0.753546720000000, 0.579711450000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.441352460000000, 0.233383310000000, 0.335575660000000 ] mass: 32.065000 - symbol: S # 53 coordinates: [ 0.175631900000000, 0.567548890000000, 0.343093900000000 ] mass: 32.065000 - symbol: S # 54 coordinates: [ 0.176113380000000, 0.926664300000000, 0.340603060000000 ] mass: 32.065000 - symbol: S # 55 coordinates: [ 0.558647540000000, 0.733383310000000, 0.164424340000000 ] mass: 32.065000 - symbol: S # 56 coordinates: [ 0.824368100000000, 0.067548890000000, 0.156906100000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.133590740956201, 0.000000000000000, 0.000192709247973 ] # a* - [ 0.000000000000000, 0.100379871563151, 0.000000000000000 ] # b* - [ -0.000234249196544, 0.000000000000000, 0.075191192076810 ] # c*unit_cell: lattice: - [ 7.485515080000000, 0.000000000000000, 0.023320230000000 ] # a - [ 0.000000000000000, 9.962156600000000, 0.000000000000000 ] # b - [ -0.019184800000000, 0.000000000000000, 13.299370290000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.756603480000000, 0.614553550000000, 0.063678570000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.226508290000000, 0.876066690000000, 0.179629300000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.442954340000000, 0.045326850000000, 0.854623470000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.328937930000000, 0.898446690000000, 0.701616760000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.442954340000000, 0.454673150000000, 0.354623470000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.557045660000000, 0.954673150000000, 0.145376530000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.756603480000000, 0.885446450000000, 0.563678570000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.928554110000000, 0.480765620000000, 0.910313950000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.773491710000000, 0.376066690000000, 0.320370700000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.557045660000000, 0.545326850000000, 0.645376530000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.671062070000000, 0.101553310000000, 0.298383240000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.835315390000000, 0.609714250000000, 0.547781300000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.071445890000000, 0.980765620000000, 0.589686050000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.164684610000000, 0.390285750000000, 0.452218700000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.671062070000000, 0.398446690000000, 0.798383240000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.071445890000000, 0.519234380000000, 0.089686050000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.164684610000000, 0.109714250000000, 0.952218700000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.243396520000000, 0.114553550000000, 0.436321430000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.928554110000000, 0.019234380000000, 0.410313950000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.243396520000000, 0.385446450000000, 0.936321430000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.226508290000000, 0.623933310000000, 0.679629300000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.328937930000000, 0.601553310000000, 0.201616760000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 23 coordinates: [ 0.773491710000000, 0.123933310000000, 0.820370700000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 24 coordinates: [ 0.835315390000000, 0.890285750000000, 0.047781300000000 ] mass: 63.546000 reduced_to: 24 - symbol: Sb # 25 coordinates: [ 0.302239740000000, 0.748784990000000, 0.449550920000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.800292130000000, 0.743420030000000, 0.297028570000000 ] mass: 121.760000 reduced_to: 26 - symbol: Sb # 27 coordinates: [ 0.697760260000000, 0.248784990000000, 0.050449080000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.199707870000000, 0.256579970000000, 0.702971430000000 ] mass: 121.760000 reduced_to: 28 - symbol: Sb # 29 coordinates: [ 0.302239740000000, 0.751215010000000, 0.949550920000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 30 coordinates: [ 0.199707870000000, 0.243420030000000, 0.202971430000000 ] mass: 121.760000 reduced_to: 30 - symbol: Sb # 31 coordinates: [ 0.800292130000000, 0.756579970000000, 0.797028570000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 32 coordinates: [ 0.697760260000000, 0.251215010000000, 0.550449080000000 ] mass: 121.760000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.558647540000000, 0.766616690000000, 0.664424340000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.688490790000000, 0.562604400000000, 0.407540120000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.175631900000000, 0.932451110000000, 0.843093900000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.946089150000000, 0.253546720000000, 0.920288550000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.946089150000000, 0.246453280000000, 0.420288550000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.658610140000000, 0.579893020000000, 0.905024320000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.311509210000000, 0.437395600000000, 0.592459880000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.688490790000000, 0.937395600000000, 0.907540120000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.341389860000000, 0.420106980000000, 0.094975680000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.823886620000000, 0.073335700000000, 0.659396940000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.341389860000000, 0.079893020000000, 0.594975680000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.176113380000000, 0.573335700000000, 0.840603060000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.823886620000000, 0.426664300000000, 0.159396940000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.824368100000000, 0.432451110000000, 0.656906100000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.311509210000000, 0.062604400000000, 0.092459880000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.658610140000000, 0.920106980000000, 0.405024320000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.441352460000000, 0.266616690000000, 0.835575660000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.053910850000000, 0.746453280000000, 0.079711450000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.053910850000000, 0.753546720000000, 0.579711450000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.441352460000000, 0.233383310000000, 0.335575660000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.175631900000000, 0.567548890000000, 0.343093900000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.176113380000000, 0.926664300000000, 0.340603060000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.558647540000000, 0.733383310000000, 0.164424340000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.824368100000000, 0.067548890000000, 0.156906100000000 ] mass: 32.065000 reduced_to: 56supercell: lattice: - [ 14.971030160000000, 0.000000000000000, 0.046640460000000 ] # a - [ 0.000000000000000, 9.962156600000000, 0.000000000000000 ] # b - [ -0.019184800000000, 0.000000000000000, 13.299370290000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.378301740000000, 0.614553550000000, 0.063678570000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.878301740000000, 0.614553550000000, 0.063678570000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.113254145000000, 0.876066690000000, 0.179629300000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.613254145000000, 0.876066690000000, 0.179629300000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 5 coordinates: [ 0.221477170000000, 0.045326850000000, 0.854623470000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.721477170000000, 0.045326850000000, 0.854623470000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.164468965000000, 0.898446690000000, 0.701616760000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.664468965000000, 0.898446690000000, 0.701616760000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.221477170000000, 0.454673150000000, 0.354623470000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.721477170000000, 0.454673150000000, 0.354623470000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.278522830000000, 0.954673150000000, 0.145376530000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.778522830000000, 0.954673150000000, 0.145376530000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.378301740000000, 0.885446450000000, 0.563678570000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.878301740000000, 0.885446450000000, 0.563678570000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.464277055000000, 0.480765620000000, 0.910313950000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.964277055000000, 0.480765620000000, 0.910313950000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 17 coordinates: [ 0.386745855000000, 0.376066690000000, 0.320370700000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.886745855000000, 0.376066690000000, 0.320370700000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.278522830000000, 0.545326850000000, 0.645376530000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.778522830000000, 0.545326850000000, 0.645376530000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.335531035000000, 0.101553310000000, 0.298383240000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.835531035000000, 0.101553310000000, 0.298383240000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.417657695000000, 0.609714250000000, 0.547781300000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 24 coordinates: [ 0.917657695000000, 0.609714250000000, 0.547781300000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 25 coordinates: [ 0.035722945000000, 0.980765620000000, 0.589686050000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.535722945000000, 0.980765620000000, 0.589686050000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.082342305000000, 0.390285750000000, 0.452218700000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 28 coordinates: [ 0.582342305000000, 0.390285750000000, 0.452218700000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 29 coordinates: [ 0.335531035000000, 0.398446690000000, 0.798383240000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.835531035000000, 0.398446690000000, 0.798383240000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 31 coordinates: [ 0.035722945000000, 0.519234380000000, 0.089686050000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.535722945000000, 0.519234380000000, 0.089686050000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.082342305000000, 0.109714250000000, 0.952218700000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.582342305000000, 0.109714250000000, 0.952218700000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.121698260000000, 0.114553550000000, 0.436321430000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 36 coordinates: [ 0.621698260000000, 0.114553550000000, 0.436321430000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 37 coordinates: [ 0.464277055000000, 0.019234380000000, 0.410313950000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.964277055000000, 0.019234380000000, 0.410313950000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.121698260000000, 0.385446450000000, 0.936321430000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 40 coordinates: [ 0.621698260000000, 0.385446450000000, 0.936321430000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 41 coordinates: [ 0.113254145000000, 0.623933310000000, 0.679629300000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.613254145000000, 0.623933310000000, 0.679629300000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.164468965000000, 0.601553310000000, 0.201616760000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.664468965000000, 0.601553310000000, 0.201616760000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.386745855000000, 0.123933310000000, 0.820370700000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.886745855000000, 0.123933310000000, 0.820370700000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 47 coordinates: [ 0.417657695000000, 0.890285750000000, 0.047781300000000 ] mass: 63.546000 reduced_to: 47 - symbol: Cu # 48 coordinates: [ 0.917657695000000, 0.890285750000000, 0.047781300000000 ] mass: 63.546000 reduced_to: 47 - symbol: Sb # 49 coordinates: [ 0.151119870000000, 0.748784990000000, 0.449550920000000 ] mass: 121.760000 reduced_to: 49 - 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