# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5b310525-fe8e-47dc-8524-d298e6a21c06/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 Ba(CuS)2 / Pnma (62) / materials id 5970](https://mdr.nims.go.jp/datasets/f98e67dd-8def-4644-a8b1-ef9dbc25294c) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.090442339999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.981124020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.229771850000001 ] # c points: - symbol: S # 1 coordinates: [ 0.154778800000000, 0.750000000000000, 0.541809940000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.845221200000000, 0.250000000000000, 0.458190060000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.654778800000000, 0.750000000000000, 0.958190060000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.345221200000000, 0.250000000000000, 0.041809940000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.977963860000000, 0.250000000000000, 0.834189530000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.022036140000000, 0.750000000000000, 0.165810470000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.477963860000000, 0.250000000000000, 0.665810470000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.522036140000000, 0.750000000000000, 0.334189530000000 ] mass: 32.065000 - symbol: Cu # 9 coordinates: [ 0.084008680000000, 0.250000000000000, 0.044391970000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.915991320000000, 0.750000000000000, 0.955608030000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.584008680000000, 0.250000000000000, 0.455608030000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.415991320000000, 0.750000000000000, 0.544391970000000 ] mass: 63.546000 - symbol: Cu # 13 coordinates: [ 0.553783750000000, 0.250000000000000, 0.884638230000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.446216250000000, 0.750000000000000, 0.115361770000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.053783750000000, 0.250000000000000, 0.615361770000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.946216250000000, 0.750000000000000, 0.384638230000000 ] mass: 63.546000 - symbol: Ba # 17 coordinates: [ 0.258815710000000, 0.750000000000000, 0.825195920000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.741184290000000, 0.250000000000000, 0.174804080000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.758815710000000, 0.750000000000000, 0.674804080000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.241184290000000, 0.250000000000000, 0.325195920000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.110005647975982, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.251185342374740, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.097753890767368 ] # c*unit_cell: lattice: - [ 9.090442339999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.981124020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.229771850000001 ] # c points: - symbol: S # 1 coordinates: [ 0.154778800000000, 0.750000000000000, 0.541809940000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.845221200000000, 0.250000000000000, 0.458190060000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.654778800000000, 0.750000000000000, 0.958190060000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.345221200000000, 0.250000000000000, 0.041809940000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.977963860000000, 0.250000000000000, 0.834189530000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.022036140000000, 0.750000000000000, 0.165810470000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.477963860000000, 0.250000000000000, 0.665810470000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.522036140000000, 0.750000000000000, 0.334189530000000 ] mass: 32.065000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.084008680000000, 0.250000000000000, 0.044391970000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.915991320000000, 0.750000000000000, 0.955608030000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.584008680000000, 0.250000000000000, 0.455608030000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.415991320000000, 0.750000000000000, 0.544391970000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.553783750000000, 0.250000000000000, 0.884638230000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.446216250000000, 0.750000000000000, 0.115361770000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.053783750000000, 0.250000000000000, 0.615361770000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.946216250000000, 0.750000000000000, 0.384638230000000 ] mass: 63.546000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.258815710000000, 0.750000000000000, 0.825195920000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.741184290000000, 0.250000000000000, 0.174804080000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.758815710000000, 0.750000000000000, 0.674804080000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.241184290000000, 0.250000000000000, 0.325195920000000 ] mass: 137.327000 reduced_to: 20supercell: lattice: - [ 18.180884679999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.943372060000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.229771850000001 ] # c points: - symbol: S # 1 coordinates: [ 0.077389400000000, 0.250000000000000, 0.541809940000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.577389400000000, 0.250000000000000, 0.541809940000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.077389400000000, 0.583333333333333, 0.541809940000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.577389400000000, 0.583333333333333, 0.541809940000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.077389400000000, 0.916666666666667, 0.541809940000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.577389400000000, 0.916666666666667, 0.541809940000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.422610600000000, 0.083333333333333, 0.458190060000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.922610600000000, 0.083333333333333, 0.458190060000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.422610600000000, 0.416666666666667, 0.458190060000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 10 coordinates: [ 0.922610600000000, 0.416666666666667, 0.458190060000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 11 coordinates: [ 0.422610600000000, 0.750000000000000, 0.458190060000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.922610600000000, 0.750000000000000, 0.458190060000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 13 coordinates: [ 0.327389400000000, 0.250000000000000, 0.958190060000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.827389400000000, 0.250000000000000, 0.958190060000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.327389400000000, 0.583333333333333, 0.958190060000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.827389400000000, 0.583333333333333, 0.958190060000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.327389400000000, 0.916666666666667, 0.958190060000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 18 coordinates: [ 0.827389400000000, 0.916666666666667, 0.958190060000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 19 coordinates: [ 0.172610600000000, 0.083333333333333, 0.041809940000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.672610600000000, 0.083333333333333, 0.041809940000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.172610600000000, 0.416666666666667, 0.041809940000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 22 coordinates: [ 0.672610600000000, 0.416666666666667, 0.041809940000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 23 coordinates: [ 0.172610600000000, 0.750000000000000, 0.041809940000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 24 coordinates: [ 0.672610600000000, 0.750000000000000, 0.041809940000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 25 coordinates: [ 0.488981930000000, 0.083333333333333, 0.834189530000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.988981930000000, 0.083333333333333, 0.834189530000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.488981930000000, 0.416666666666667, 0.834189530000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.988981930000000, 0.416666666666667, 0.834189530000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.488981930000000, 0.750000000000000, 0.834189530000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.988981930000000, 0.750000000000000, 0.834189530000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.011018070000000, 0.250000000000000, 0.165810470000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.511018070000000, 0.250000000000000, 0.165810470000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.011018070000000, 0.583333333333333, 0.165810470000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 34 coordinates: [ 0.511018070000000, 0.583333333333333, 0.165810470000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 35 coordinates: [ 0.011018070000000, 0.916666666666667, 0.165810470000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 36 coordinates: [ 0.511018070000000, 0.916666666666667, 0.165810470000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 37 coordinates: [ 0.238981930000000, 0.083333333333333, 0.665810470000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.738981930000000, 0.083333333333333, 0.665810470000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.238981930000000, 0.416666666666667, 0.665810470000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.738981930000000, 0.416666666666667, 0.665810470000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.238981930000000, 0.750000000000000, 0.665810470000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 42 coordinates: [ 0.738981930000000, 0.750000000000000, 0.665810470000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 43 coordinates: [ 0.261018070000000, 0.250000000000000, 0.334189530000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.761018070000000, 0.250000000000000, 0.334189530000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.261018070000000, 0.583333333333333, 0.334189530000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 46 coordinates: [ 0.761018070000000, 0.583333333333333, 0.334189530000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 47 coordinates: [ 0.261018070000000, 0.916666666666667, 0.334189530000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 48 coordinates: [ 0.761018070000000, 0.916666666666667, 0.334189530000000 ] mass: 32.065000 reduced_to: 43 - symbol: Cu # 49 coordinates: [ 0.042004340000000, 0.083333333333333, 0.044391970000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.542004340000000, 0.083333333333333, 0.044391970000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.042004340000000, 0.416666666666667, 0.044391970000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.542004340000000, 0.416666666666667, 0.044391970000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.042004340000000, 0.750000000000000, 0.044391970000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.542004340000000, 0.750000000000000, 0.044391970000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.457995660000000, 0.250000000000000, 0.955608030000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.957995660000000, 0.250000000000000, 0.955608030000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.457995660000000, 0.583333333333333, 0.955608030000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.957995660000000, 0.583333333333333, 0.955608030000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.457995660000000, 0.916666666666667, 0.955608030000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.957995660000000, 0.916666666666667, 0.955608030000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.292004340000000, 0.083333333333333, 0.455608030000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.792004340000000, 0.083333333333333, 0.455608030000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.292004340000000, 0.416666666666667, 0.455608030000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 64 coordinates: [ 0.792004340000000, 0.416666666666667, 0.455608030000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 65 coordinates: [ 0.292004340000000, 0.750000000000000, 0.455608030000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 66 coordinates: [ 0.792004340000000, 0.750000000000000, 0.455608030000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 67 coordinates: [ 0.207995660000000, 0.250000000000000, 0.544391970000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 68 coordinates: [ 0.707995660000000, 0.250000000000000, 0.544391970000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 69 coordinates: [ 0.207995660000000, 0.583333333333333, 0.544391970000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 70 coordinates: [ 0.707995660000000, 0.583333333333333, 0.544391970000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 71 coordinates: [ 0.207995660000000, 0.916666666666667, 0.544391970000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 72 coordinates: [ 0.707995660000000, 0.916666666666667, 0.544391970000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 73 coordinates: [ 0.276891875000000, 0.083333333333333, 0.884638230000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.776891875000000, 0.083333333333333, 0.884638230000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.276891875000000, 0.416666666666667, 0.884638230000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.776891875000000, 0.416666666666667, 0.884638230000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.276891875000000, 0.750000000000000, 0.884638230000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.776891875000000, 0.750000000000000, 0.884638230000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.223108125000000, 0.250000000000000, 0.115361770000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 80 coordinates: [ 0.723108125000000, 0.250000000000000, 0.115361770000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 81 coordinates: [ 0.223108125000000, 0.583333333333333, 0.115361770000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 82 coordinates: [ 0.723108125000000, 0.583333333333333, 0.115361770000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 83 coordinates: [ 0.223108125000000, 0.916666666666667, 0.115361770000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 84 coordinates: [ 0.723108125000000, 0.916666666666667, 0.115361770000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 85 coordinates: [ 0.026891875000000, 0.083333333333333, 0.615361770000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 86 coordinates: [ 0.526891875000000, 0.083333333333333, 0.615361770000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 87 coordinates: [ 0.026891875000000, 0.416666666666667, 0.615361770000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 88 coordinates: [ 0.526891875000000, 0.416666666666667, 0.615361770000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 89 coordinates: [ 0.026891875000000, 0.750000000000000, 0.615361770000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 90 coordinates: [ 0.526891875000000, 0.750000000000000, 0.615361770000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 91 coordinates: [ 0.473108125000000, 0.250000000000000, 0.384638230000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 92 coordinates: [ 0.973108125000000, 0.250000000000000, 0.384638230000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 93 coordinates: [ 0.473108125000000, 0.583333333333333, 0.384638230000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 94 coordinates: [ 0.973108125000000, 0.583333333333333, 0.384638230000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 95 coordinates: [ 0.473108125000000, 0.916666666666667, 0.384638230000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 96 coordinates: [ 0.973108125000000, 0.916666666666667, 0.384638230000000 ] mass: 63.546000 reduced_to: 91 - symbol: Ba # 97 coordinates: [ 0.129407855000000, 0.250000000000000, 0.825195920000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.629407855000000, 0.250000000000000, 0.825195920000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.129407855000000, 0.583333333333333, 0.825195920000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.629407855000000, 0.583333333333333, 0.825195920000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.129407855000000, 0.916666666666667, 0.825195920000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.629407855000000, 0.916666666666667, 0.825195920000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.370592145000000, 0.083333333333333, 0.174804080000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 104 coordinates: [ 0.870592145000000, 0.083333333333333, 0.174804080000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 105 coordinates: [ 0.370592145000000, 0.416666666666667, 0.174804080000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 106 coordinates: [ 0.870592145000000, 0.416666666666667, 0.174804080000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 107 coordinates: [ 0.370592145000000, 0.750000000000000, 0.174804080000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 108 coordinates: [ 0.870592145000000, 0.750000000000000, 0.174804080000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 109 coordinates: [ 0.379407855000000, 0.250000000000000, 0.674804080000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.879407855000000, 0.250000000000000, 0.674804080000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.379407855000000, 0.583333333333333, 0.674804080000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.879407855000000, 0.583333333333333, 0.674804080000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.379407855000000, 0.916666666666667, 0.674804080000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 114 coordinates: [ 0.879407855000000, 0.916666666666667, 0.674804080000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 115 coordinates: [ 0.120592145000000, 0.083333333333333, 0.325195920000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 116 coordinates: [ 0.620592145000000, 0.083333333333333, 0.325195920000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 117 coordinates: [ 0.120592145000000, 0.416666666666667, 0.325195920000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 118 coordinates: [ 0.620592145000000, 0.416666666666667, 0.325195920000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 119 coordinates: [ 0.120592145000000, 0.750000000000000, 0.325195920000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 120 coordinates: [ 0.620592145000000, 0.750000000000000, 0.325195920000000 ] mass: 137.327000 reduced_to: 115born_effective_charge:- # 1 (S) - [ -2.200195750000000, 0.000000000000000, -0.048292390000000 ] - [ 0.000000000000000, -2.013638140000000, 0.000000000000000 ] - [ -0.221579220000000, 0.000000000000000, -2.697955310000000 ]- # 2 (S) - [ -2.200195750000000, 0.000000000000000, -0.048292390000000 ] - [ 0.000000000000000, -2.013638140000000, 0.000000000000000 ] - [ -0.221579220000000, 0.000000000000000, -2.697955310000000 ]- # 3 (S) - 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