# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a3c283a-969c-4017-97ef-ffb146712c7f/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 SrBiBrO2 / Cmcm (63) / materials id 552234](https://mdr.nims.go.jp/datasets/82b7ac85-c9d6-4aa8-afef-418b6cfc75df) ## 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: - [ 2.883672600000000, -6.348765895000000, 0.000000000000000 ] # a - [ 2.883672600000000, 6.348765895000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.660118700000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.419263200000000, 0.580736800000000, 0.250000000000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.580736800000000, 0.419263200000000, 0.750000000000000 ] mass: 208.980400 - symbol: O # 3 coordinates: [ 0.734766930000000, 0.734766930000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.265233070000000, 0.265233070000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.265233070000000, 0.265233070000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.734766930000000, 0.734766930000000, 0.000000000000000 ] mass: 15.999400 - symbol: Sr # 7 coordinates: [ 0.896322910000000, 0.103677090000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.103677090000000, 0.896322910000000, 0.250000000000000 ] mass: 87.620000 - symbol: Br # 9 coordinates: [ 0.244825410000000, 0.755174590000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.755174590000000, 0.244825410000000, 0.250000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.173390002734707, -0.078755463387582, 0.000000000000000 ] # a* - [ 0.173390002734707, 0.078755463387582, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.176674740054480 ] # c*unit_cell: lattice: - [ 5.767345200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.697531789999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.660118700000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.500000000000000, 0.080736800000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.000000000000000, 0.419263200000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.000000000000000, 0.580736800000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.500000000000000, 0.919263200000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.234766930000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.265233070000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.265233070000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.234766930000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.734766930000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 10 coordinates: [ 0.765233070000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 11 coordinates: [ 0.765233070000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.734766930000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.103677090000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.396322910000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.500000000000000, 0.603677090000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.000000000000000, 0.896322910000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 14 - symbol: Br # 17 coordinates: [ 0.500000000000000, 0.255174590000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.000000000000000, 0.244825410000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.000000000000000, 0.755174590000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 20 coordinates: [ 0.500000000000000, 0.744825410000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 18supercell: lattice: - [ 11.534690400000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.697531789999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.980356100000002 ] # c points: - symbol: Bi # 1 coordinates: [ 0.250000000000000, 0.080736800000000, 0.083333333333333 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.750000000000000, 0.080736800000000, 0.083333333333333 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.250000000000000, 0.080736800000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.750000000000000, 0.080736800000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 5 coordinates: [ 0.250000000000000, 0.080736800000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 6 coordinates: [ 0.750000000000000, 0.080736800000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 7 coordinates: [ 0.000000000000000, 0.419263200000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.500000000000000, 0.419263200000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 9 coordinates: [ 0.000000000000000, 0.419263200000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 10 coordinates: [ 0.500000000000000, 0.419263200000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 11 coordinates: [ 0.000000000000000, 0.419263200000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 12 coordinates: [ 0.500000000000000, 0.419263200000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 13 coordinates: [ 0.000000000000000, 0.580736800000000, 0.083333333333333 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 14 coordinates: [ 0.500000000000000, 0.580736800000000, 0.083333333333333 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 15 coordinates: [ 0.000000000000000, 0.580736800000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 16 coordinates: [ 0.500000000000000, 0.580736800000000, 0.416666666666667 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 17 coordinates: [ 0.000000000000000, 0.580736800000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 18 coordinates: [ 0.500000000000000, 0.580736800000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 19 coordinates: [ 0.250000000000000, 0.919263200000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 20 coordinates: [ 0.750000000000000, 0.919263200000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 21 coordinates: [ 0.250000000000000, 0.919263200000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 22 coordinates: [ 0.750000000000000, 0.919263200000000, 0.583333333333333 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 23 coordinates: [ 0.250000000000000, 0.919263200000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 24 coordinates: [ 0.750000000000000, 0.919263200000000, 0.916666666666667 ] mass: 208.980400 reduced_to: 7 - symbol: O # 25 coordinates: [ 0.117383465000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.617383465000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.117383465000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.617383465000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.117383465000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.617383465000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.132616535000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.632616535000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.132616535000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.632616535000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 35 coordinates: [ 0.132616535000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 36 coordinates: [ 0.632616535000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 37 coordinates: [ 0.132616535000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.632616535000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.132616535000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.632616535000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.132616535000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.632616535000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.117383465000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.617383465000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.117383465000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.617383465000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 47 coordinates: [ 0.117383465000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: O # 48 coordinates: [ 0.617383465000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: O # 49 coordinates: [ 0.367383465000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.867383465000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 51 coordinates: [ 0.367383465000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 52 coordinates: [ 0.867383465000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 53 coordinates: [ 0.367383465000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 54 coordinates: [ 0.867383465000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 55 coordinates: [ 0.382616535000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.882616535000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 57 coordinates: [ 0.382616535000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 58 coordinates: [ 0.882616535000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 59 coordinates: [ 0.382616535000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 60 coordinates: [ 0.882616535000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 61 coordinates: [ 0.382616535000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.882616535000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.382616535000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.882616535000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 65 coordinates: [ 0.382616535000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 66 coordinates: [ 0.882616535000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 67 coordinates: [ 0.367383465000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.867383465000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 69 coordinates: [ 0.367383465000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 70 coordinates: [ 0.867383465000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 71 coordinates: [ 0.367383465000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: O # 72 coordinates: [ 0.867383465000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: Sr # 73 coordinates: [ 0.000000000000000, 0.103677090000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.500000000000000, 0.103677090000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.000000000000000, 0.103677090000000, 0.583333333333333 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.500000000000000, 0.103677090000000, 0.583333333333333 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.000000000000000, 0.103677090000000, 0.916666666666667 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 78 coordinates: [ 0.500000000000000, 0.103677090000000, 0.916666666666667 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 79 coordinates: [ 0.250000000000000, 0.396322910000000, 0.083333333333333 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 80 coordinates: [ 0.750000000000000, 0.396322910000000, 0.083333333333333 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 81 coordinates: [ 0.250000000000000, 0.396322910000000, 0.416666666666667 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 82 coordinates: [ 0.750000000000000, 0.396322910000000, 0.416666666666667 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 83 coordinates: [ 0.250000000000000, 0.396322910000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 84 coordinates: [ 0.750000000000000, 0.396322910000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 85 coordinates: [ 0.250000000000000, 0.603677090000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 86 coordinates: [ 0.750000000000000, 0.603677090000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 87 coordinates: [ 0.250000000000000, 0.603677090000000, 0.583333333333333 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 88 coordinates: [ 0.750000000000000, 0.603677090000000, 0.583333333333333 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 89 coordinates: [ 0.250000000000000, 0.603677090000000, 0.916666666666667 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 90 coordinates: [ 0.750000000000000, 0.603677090000000, 0.916666666666667 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 91 coordinates: [ 0.000000000000000, 0.896322910000000, 0.083333333333333 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 92 coordinates: [ 0.500000000000000, 0.896322910000000, 0.083333333333333 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 93 coordinates: [ 0.000000000000000, 0.896322910000000, 0.416666666666667 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 94 coordinates: [ 0.500000000000000, 0.896322910000000, 0.416666666666667 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 95 coordinates: [ 0.000000000000000, 0.896322910000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 79 - symbol: Sr # 96 coordinates: [ 0.500000000000000, 0.896322910000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 79 - symbol: Br # 97 coordinates: [ 0.250000000000000, 0.255174590000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.750000000000000, 0.255174590000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.250000000000000, 0.255174590000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.750000000000000, 0.255174590000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.250000000000000, 0.255174590000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.750000000000000, 0.255174590000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.000000000000000, 0.244825410000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 104 coordinates: [ 0.500000000000000, 0.244825410000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 105 coordinates: [ 0.000000000000000, 0.244825410000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 106 coordinates: [ 0.500000000000000, 0.244825410000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 107 coordinates: [ 0.000000000000000, 0.244825410000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 108 coordinates: [ 0.500000000000000, 0.244825410000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 109 coordinates: [ 0.000000000000000, 0.755174590000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 110 coordinates: [ 0.500000000000000, 0.755174590000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 111 coordinates: [ 0.000000000000000, 0.755174590000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 112 coordinates: [ 0.500000000000000, 0.755174590000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 113 coordinates: [ 0.000000000000000, 0.755174590000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 114 coordinates: [ 0.500000000000000, 0.755174590000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 115 coordinates: [ 0.250000000000000, 0.744825410000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 116 coordinates: [ 0.750000000000000, 0.744825410000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 117 coordinates: [ 0.250000000000000, 0.744825410000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 118 coordinates: [ 0.750000000000000, 0.744825410000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 119 coordinates: [ 0.250000000000000, 0.744825410000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 120 coordinates: [ 0.750000000000000, 0.744825410000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 103born_effective_charge:- # 1 (Bi) - [ 3.081984220000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.729980600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.980453250000000 ]- # 2 (Bi) - [ 3.081984220000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.729980600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.980453250000000 ]- # 3 (O) - [ -2.368732570000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.874852370000000, 0.380624690000000 ] - [ -0.000000000000000, 1.023917520000000, -2.978678930000000 ]- # 4 (O) - [ -2.368732570000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.874852370000000, -0.380624690000000 ] - [ 0.000000000000000, -1.023917520000000, -2.978678930000000 ]- # 5 (O) - [ -2.368732570000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.874852370000000, 0.380624690000000 ] - [ -0.000000000000000, 1.023917520000000, -2.978678930000000 ]- # 6 (O) - [ -2.368732570000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.874852370000000, -0.380624690000000 ] - [ 0.000000000000000, -1.023917520000000, -2.978678930000000 ]- # 7 (Sr) - [ 3.199957600000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.426102300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.529940280000000 ]- # 8 (Sr) - [ 3.199957600000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.426102300000000, 0.000000000000000 ] - 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