# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71476f46-784e-4214-a0a2-41a90ae4f838/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 BaBiClO2 / Cmcm (63) / materials id 552806](https://mdr.nims.go.jp/datasets/519f93fa-78d3-41ad-9e52-610c8ebcd2b3) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 2.946900055000000, -6.450841100000000, 0.000000000000000 ] # a - [ 2.946900055000000, 6.450841100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.703561869999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.620125910000000, 0.379874090000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.379874090000000, 0.620125910000000, 0.250000000000000 ] mass: 137.327000 - symbol: Cl # 3 coordinates: [ 0.253593670000000, 0.746406330000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.746406330000000, 0.253593670000000, 0.250000000000000 ] mass: 35.453000 - symbol: O # 5 coordinates: [ 0.771616520000000, 0.771616520000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.228383480000000, 0.228383480000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.771616520000000, 0.771616520000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.228383480000000, 0.228383480000000, 0.000000000000000 ] mass: 15.999400 - symbol: Bi # 9 coordinates: [ 0.922792920000000, 0.077207080000000, 0.750000000000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.077207080000000, 0.922792920000000, 0.250000000000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.169669819358702, -0.077509272395502, 0.000000000000000 ] # a* - [ 0.169669819358702, 0.077509272395502, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.175329035222686 ] # c*unit_cell: lattice: - [ 5.893800110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.901682200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.703561870000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.379874090000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.120125910000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.879874090000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.620125910000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.246406330000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.000000000000000, 0.253593670000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.746406330000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.753593670000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.771616520000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.728383480000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.771616520000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.728383480000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.271616520000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.228383480000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.271616520000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 16 coordinates: [ 0.228383480000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: Bi # 17 coordinates: [ 0.000000000000000, 0.077207080000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.500000000000000, 0.422792920000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 18 - symbol: Bi # 19 coordinates: [ 0.500000000000000, 0.577207080000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 20 coordinates: [ 0.000000000000000, 0.922792920000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 18supercell: lattice: - [ 11.787600220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.901682200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.110685609999997 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.379874090000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.379874090000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.379874090000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.379874090000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.379874090000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.379874090000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.120125910000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.120125910000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.250000000000000, 0.120125910000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.750000000000000, 0.120125910000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 11 coordinates: [ 0.250000000000000, 0.120125910000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 12 coordinates: [ 0.750000000000000, 0.120125910000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 13 coordinates: [ 0.250000000000000, 0.879874090000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 14 coordinates: [ 0.750000000000000, 0.879874090000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 15 coordinates: [ 0.250000000000000, 0.879874090000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 16 coordinates: [ 0.750000000000000, 0.879874090000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 17 coordinates: [ 0.250000000000000, 0.879874090000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 18 coordinates: [ 0.750000000000000, 0.879874090000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.620125910000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.620125910000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 21 coordinates: [ 0.000000000000000, 0.620125910000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 22 coordinates: [ 0.500000000000000, 0.620125910000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 23 coordinates: [ 0.000000000000000, 0.620125910000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 24 coordinates: [ 0.500000000000000, 0.620125910000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Cl # 25 coordinates: [ 0.250000000000000, 0.246406330000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.750000000000000, 0.246406330000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.250000000000000, 0.246406330000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.750000000000000, 0.246406330000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.250000000000000, 0.246406330000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 30 coordinates: [ 0.750000000000000, 0.246406330000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 31 coordinates: [ 0.000000000000000, 0.253593670000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.500000000000000, 0.253593670000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 33 coordinates: [ 0.000000000000000, 0.253593670000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 34 coordinates: [ 0.500000000000000, 0.253593670000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 35 coordinates: [ 0.000000000000000, 0.253593670000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 36 coordinates: [ 0.500000000000000, 0.253593670000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 37 coordinates: [ 0.000000000000000, 0.746406330000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 38 coordinates: [ 0.500000000000000, 0.746406330000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 39 coordinates: [ 0.000000000000000, 0.746406330000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 40 coordinates: [ 0.500000000000000, 0.746406330000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 41 coordinates: [ 0.000000000000000, 0.746406330000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 42 coordinates: [ 0.500000000000000, 0.746406330000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 43 coordinates: [ 0.250000000000000, 0.753593670000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 44 coordinates: [ 0.750000000000000, 0.753593670000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 45 coordinates: [ 0.250000000000000, 0.753593670000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 46 coordinates: [ 0.750000000000000, 0.753593670000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 47 coordinates: [ 0.250000000000000, 0.753593670000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 48 coordinates: [ 0.750000000000000, 0.753593670000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 31 - symbol: O # 49 coordinates: [ 0.385808260000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.885808260000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.385808260000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.885808260000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.385808260000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.885808260000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.364191740000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.864191740000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.364191740000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.864191740000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.364191740000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.864191740000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.385808260000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.885808260000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.385808260000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.885808260000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.385808260000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.885808260000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.364191740000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.864191740000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.364191740000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.864191740000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 71 coordinates: [ 0.364191740000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 72 coordinates: [ 0.864191740000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 73 coordinates: [ 0.135808260000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.635808260000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.135808260000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.635808260000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.135808260000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 78 coordinates: [ 0.635808260000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 79 coordinates: [ 0.114191740000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.614191740000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 81 coordinates: [ 0.114191740000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 82 coordinates: [ 0.614191740000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 83 coordinates: [ 0.114191740000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 84 coordinates: [ 0.614191740000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 85 coordinates: [ 0.135808260000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.635808260000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.135808260000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.635808260000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.135808260000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 90 coordinates: [ 0.635808260000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 91 coordinates: [ 0.114191740000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 92 coordinates: [ 0.614191740000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 93 coordinates: [ 0.114191740000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 94 coordinates: [ 0.614191740000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 95 coordinates: [ 0.114191740000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 96 coordinates: [ 0.614191740000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: Bi # 97 coordinates: [ 0.000000000000000, 0.077207080000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 98 coordinates: [ 0.500000000000000, 0.077207080000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 99 coordinates: [ 0.000000000000000, 0.077207080000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 100 coordinates: [ 0.500000000000000, 0.077207080000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 101 coordinates: [ 0.000000000000000, 0.077207080000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 102 coordinates: [ 0.500000000000000, 0.077207080000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 103 coordinates: [ 0.250000000000000, 0.422792920000000, 0.083333333333333 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 104 coordinates: [ 0.750000000000000, 0.422792920000000, 0.083333333333333 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 105 coordinates: [ 0.250000000000000, 0.422792920000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 106 coordinates: [ 0.750000000000000, 0.422792920000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 107 coordinates: [ 0.250000000000000, 0.422792920000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 108 coordinates: [ 0.750000000000000, 0.422792920000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 109 coordinates: [ 0.250000000000000, 0.577207080000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 110 coordinates: [ 0.750000000000000, 0.577207080000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 111 coordinates: [ 0.250000000000000, 0.577207080000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 112 coordinates: [ 0.750000000000000, 0.577207080000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 113 coordinates: [ 0.250000000000000, 0.577207080000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 114 coordinates: [ 0.750000000000000, 0.577207080000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 115 coordinates: [ 0.000000000000000, 0.922792920000000, 0.083333333333333 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 116 coordinates: [ 0.500000000000000, 0.922792920000000, 0.083333333333333 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 117 coordinates: [ 0.000000000000000, 0.922792920000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 118 coordinates: [ 0.500000000000000, 0.922792920000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 119 coordinates: [ 0.000000000000000, 0.922792920000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 120 coordinates: [ 0.500000000000000, 0.922792920000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 103born_effective_charge:- # 1 (Ba) - [ 3.178462420000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.634483440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.555309880000000 ]- # 2 (Ba) - [ 3.178462420000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.634483440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.555309880000000 ]- # 3 (Cl) - [ -1.485226190000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.453155620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.564403260000000 ]- # 4 (Cl) - [ -1.485226190000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.453155620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.564403260000000 ]- # 5 (O) - [ -2.320539430000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.730824660000000, -0.243822930000000 ] - [ -0.000000000000000, -0.964884260000000, -2.977211570000000 ]- # 6 (O) - [ -2.320539430000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.730824660000000, -0.243822930000000 ] - [ -0.000000000000000, -0.964884260000000, -2.977211570000000 ]- # 7 (O) - [ -2.320539430000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.730824660000000, 0.243822930000000 ] - [ 0.000000000000000, 0.964884260000000, -2.977211570000000 ]- # 8 (O) - [ -2.320539430000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.730824660000000, 0.243822930000000 ] - 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