# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6be7319-dc84-42f1-b0ff-00bff5ae1475/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 GaCl3 / C2/m (12) / materials id 30952](https://mdr.nims.go.jp/datasets/cf338544-9f84-46d9-8d11-82e2a265c064) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.020403520000000, -3.453867260000000, 0.081011930000000 ] # a - [ 6.020403520000000, 3.453867260000000, 0.081011930000000 ] # b - [ -4.173694280000000, 0.000000000000000, 5.850988730000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.263552200000000, 0.736447800000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.736447800000000, 0.263552200000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.300824200000000, 0.300824200000000, 0.163085410000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.699175800000000, 0.699175800000000, 0.836914590000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.187616480000000, 0.187616480000000, 0.563325700000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.812383520000000, 0.812383520000000, 0.436674300000000 ] mass: 35.453000 - symbol: Ga # 7 coordinates: [ 0.658167440000000, 0.658167440000000, 0.087840020000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.341832560000000, 0.341832560000000, 0.912159980000000 ] mass: 69.723000 reciprocal_lattice: # without 2pi - [ 0.082261305676335, -0.144765262345375, 0.058679576531444 ] # a* - [ 0.082261305676335, 0.144765262345375, 0.058679576531444 ] # b* - [ -0.002277955895895, 0.000000000000000, 0.169286347011509 ] # c*unit_cell: lattice: - [ 12.040807040000001, 0.000000000000000, 0.162023860000000 ] # a - [ 0.000000000000000, 6.907734520000000, 0.000000000000000 ] # b - [ -4.173694280000000, 0.000000000000000, 5.850988730000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.236447800000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.763552200000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.300824200000000, 0.000000000000000, 0.163085410000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.199175800000000, 0.500000000000000, 0.836914590000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.687616480000000, 0.500000000000000, 0.563325700000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.812383520000000, 0.000000000000000, 0.436674300000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.736447800000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.263552200000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.800824200000000, 0.500000000000000, 0.163085410000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.699175800000000, 0.000000000000000, 0.836914590000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.187616480000000, 0.000000000000000, 0.563325700000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.312383520000000, 0.500000000000000, 0.436674300000000 ] mass: 35.453000 reduced_to: 6 - symbol: Ga # 13 coordinates: [ 0.658167440000000, 0.000000000000000, 0.087840020000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.841832560000000, 0.500000000000000, 0.912159980000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.158167440000000, 0.500000000000000, 0.087840020000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.341832560000000, 0.000000000000000, 0.912159980000000 ] mass: 69.723000 reduced_to: 14supercell: lattice: - [ 24.081614080000001, 0.000000000000000, 0.324047720000000 ] # a - [ 0.000000000000000, 13.815469040000000, 0.000000000000000 ] # b - [ -8.347388560000001, 0.000000000000000, 11.701977460000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.250000000000000, 0.118223900000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.750000000000000, 0.118223900000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.250000000000000, 0.618223900000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.750000000000000, 0.618223900000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.250000000000000, 0.118223900000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.750000000000000, 0.118223900000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.250000000000000, 0.618223900000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.750000000000000, 0.618223900000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 9 coordinates: [ 0.250000000000000, 0.381776100000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.750000000000000, 0.381776100000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.250000000000000, 0.881776100000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.750000000000000, 0.881776100000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.250000000000000, 0.381776100000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 14 coordinates: [ 0.750000000000000, 0.381776100000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 15 coordinates: [ 0.250000000000000, 0.881776100000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 16 coordinates: [ 0.750000000000000, 0.881776100000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 17 coordinates: [ 0.150412100000000, 0.000000000000000, 0.081542705000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.650412100000000, 0.000000000000000, 0.081542705000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.150412100000000, 0.500000000000000, 0.081542705000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.650412100000000, 0.500000000000000, 0.081542705000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.150412100000000, 0.000000000000000, 0.581542705000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 22 coordinates: [ 0.650412100000000, 0.000000000000000, 0.581542705000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 23 coordinates: [ 0.150412100000000, 0.500000000000000, 0.581542705000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.650412100000000, 0.500000000000000, 0.581542705000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 25 coordinates: [ 0.099587900000000, 0.250000000000000, 0.418457295000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.599587900000000, 0.250000000000000, 0.418457295000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.099587900000000, 0.750000000000000, 0.418457295000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.599587900000000, 0.750000000000000, 0.418457295000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.099587900000000, 0.250000000000000, 0.918457295000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 30 coordinates: [ 0.599587900000000, 0.250000000000000, 0.918457295000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 31 coordinates: [ 0.099587900000000, 0.750000000000000, 0.918457295000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 32 coordinates: [ 0.599587900000000, 0.750000000000000, 0.918457295000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 33 coordinates: [ 0.343808240000000, 0.250000000000000, 0.281662850000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.843808240000000, 0.250000000000000, 0.281662850000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.343808240000000, 0.750000000000000, 0.281662850000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.843808240000000, 0.750000000000000, 0.281662850000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.343808240000000, 0.250000000000000, 0.781662850000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.843808240000000, 0.250000000000000, 0.781662850000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.343808240000000, 0.750000000000000, 0.781662850000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.843808240000000, 0.750000000000000, 0.781662850000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.406191760000000, 0.000000000000000, 0.218337150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.906191760000000, 0.000000000000000, 0.218337150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.406191760000000, 0.500000000000000, 0.218337150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.906191760000000, 0.500000000000000, 0.218337150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.406191760000000, 0.000000000000000, 0.718337150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 46 coordinates: [ 0.906191760000000, 0.000000000000000, 0.718337150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 47 coordinates: [ 0.406191760000000, 0.500000000000000, 0.718337150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 48 coordinates: [ 0.906191760000000, 0.500000000000000, 0.718337150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.368223900000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 50 coordinates: [ 0.500000000000000, 0.368223900000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 51 coordinates: [ 0.000000000000000, 0.868223900000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.868223900000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 53 coordinates: [ 0.000000000000000, 0.368223900000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 54 coordinates: [ 0.500000000000000, 0.368223900000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.868223900000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 56 coordinates: [ 0.500000000000000, 0.868223900000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 57 coordinates: [ 0.000000000000000, 0.131776100000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 58 coordinates: [ 0.500000000000000, 0.131776100000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 59 coordinates: [ 0.000000000000000, 0.631776100000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 60 coordinates: [ 0.500000000000000, 0.631776100000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 61 coordinates: [ 0.000000000000000, 0.131776100000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 62 coordinates: [ 0.500000000000000, 0.131776100000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 63 coordinates: [ 0.000000000000000, 0.631776100000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 64 coordinates: [ 0.500000000000000, 0.631776100000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 65 coordinates: [ 0.400412100000000, 0.250000000000000, 0.081542705000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 66 coordinates: [ 0.900412100000000, 0.250000000000000, 0.081542705000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 67 coordinates: [ 0.400412100000000, 0.750000000000000, 0.081542705000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 68 coordinates: [ 0.900412100000000, 0.750000000000000, 0.081542705000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 69 coordinates: [ 0.400412100000000, 0.250000000000000, 0.581542705000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 70 coordinates: [ 0.900412100000000, 0.250000000000000, 0.581542705000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 71 coordinates: [ 0.400412100000000, 0.750000000000000, 0.581542705000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 72 coordinates: [ 0.900412100000000, 0.750000000000000, 0.581542705000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 73 coordinates: [ 0.349587900000000, 0.000000000000000, 0.418457295000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 74 coordinates: [ 0.849587900000000, 0.000000000000000, 0.418457295000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 75 coordinates: [ 0.349587900000000, 0.500000000000000, 0.418457295000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 76 coordinates: [ 0.849587900000000, 0.500000000000000, 0.418457295000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 77 coordinates: [ 0.349587900000000, 0.000000000000000, 0.918457295000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 78 coordinates: [ 0.849587900000000, 0.000000000000000, 0.918457295000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 79 coordinates: [ 0.349587900000000, 0.500000000000000, 0.918457295000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 80 coordinates: [ 0.849587900000000, 0.500000000000000, 0.918457295000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 81 coordinates: [ 0.093808240000000, 0.000000000000000, 0.281662850000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 82 coordinates: [ 0.593808240000000, 0.000000000000000, 0.281662850000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 83 coordinates: [ 0.093808240000000, 0.500000000000000, 0.281662850000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 84 coordinates: [ 0.593808240000000, 0.500000000000000, 0.281662850000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 85 coordinates: [ 0.093808240000000, 0.000000000000000, 0.781662850000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 86 coordinates: [ 0.593808240000000, 0.000000000000000, 0.781662850000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 87 coordinates: [ 0.093808240000000, 0.500000000000000, 0.781662850000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 88 coordinates: [ 0.593808240000000, 0.500000000000000, 0.781662850000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 89 coordinates: [ 0.156191760000000, 0.250000000000000, 0.218337150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 90 coordinates: [ 0.656191760000000, 0.250000000000000, 0.218337150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 91 coordinates: [ 0.156191760000000, 0.750000000000000, 0.218337150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 92 coordinates: [ 0.656191760000000, 0.750000000000000, 0.218337150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 93 coordinates: [ 0.156191760000000, 0.250000000000000, 0.718337150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 94 coordinates: [ 0.656191760000000, 0.250000000000000, 0.718337150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 95 coordinates: [ 0.156191760000000, 0.750000000000000, 0.718337150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 96 coordinates: [ 0.656191760000000, 0.750000000000000, 0.718337150000000 ] mass: 35.453000 reduced_to: 41 - symbol: Ga # 97 coordinates: [ 0.329083720000000, 0.000000000000000, 0.043920010000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 98 coordinates: [ 0.829083720000000, 0.000000000000000, 0.043920010000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 99 coordinates: [ 0.329083720000000, 0.500000000000000, 0.043920010000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 100 coordinates: [ 0.829083720000000, 0.500000000000000, 0.043920010000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 101 coordinates: [ 0.329083720000000, 0.000000000000000, 0.543920010000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 102 coordinates: [ 0.829083720000000, 0.000000000000000, 0.543920010000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 103 coordinates: [ 0.329083720000000, 0.500000000000000, 0.543920010000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 104 coordinates: [ 0.829083720000000, 0.500000000000000, 0.543920010000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 105 coordinates: [ 0.420916280000000, 0.250000000000000, 0.456079990000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 106 coordinates: [ 0.920916280000000, 0.250000000000000, 0.456079990000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 107 coordinates: [ 0.420916280000000, 0.750000000000000, 0.456079990000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 108 coordinates: [ 0.920916280000000, 0.750000000000000, 0.456079990000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 109 coordinates: [ 0.420916280000000, 0.250000000000000, 0.956079990000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 110 coordinates: [ 0.920916280000000, 0.250000000000000, 0.956079990000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 111 coordinates: [ 0.420916280000000, 0.750000000000000, 0.956079990000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 112 coordinates: [ 0.920916280000000, 0.750000000000000, 0.956079990000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 113 coordinates: [ 0.079083720000000, 0.250000000000000, 0.043920010000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 114 coordinates: [ 0.579083720000000, 0.250000000000000, 0.043920010000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 115 coordinates: [ 0.079083720000000, 0.750000000000000, 0.043920010000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 116 coordinates: [ 0.579083720000000, 0.750000000000000, 0.043920010000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 117 coordinates: [ 0.079083720000000, 0.250000000000000, 0.543920010000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 118 coordinates: [ 0.579083720000000, 0.250000000000000, 0.543920010000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 119 coordinates: [ 0.079083720000000, 0.750000000000000, 0.543920010000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 120 coordinates: [ 0.579083720000000, 0.750000000000000, 0.543920010000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 121 coordinates: [ 0.170916280000000, 0.000000000000000, 0.456079990000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 122 coordinates: [ 0.670916280000000, 0.000000000000000, 0.456079990000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 123 coordinates: [ 0.170916280000000, 0.500000000000000, 0.456079990000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 124 coordinates: [ 0.670916280000000, 0.500000000000000, 0.456079990000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 125 coordinates: [ 0.170916280000000, 0.000000000000000, 0.956079990000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 126 coordinates: [ 0.670916280000000, 0.000000000000000, 0.956079990000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 127 coordinates: [ 0.170916280000000, 0.500000000000000, 0.956079990000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 128 coordinates: [ 0.670916280000000, 0.500000000000000, 0.956079990000000 ] mass: 69.723000 reduced_to: 105born_effective_charge:- # 1 (Cl) - [ -1.256065870000000, -0.000000000000000, -0.318131500000000 ] - [ -0.000000000000000, -0.912794420000000, -0.000000000000000 ] - [ -0.341772660000000, -0.000000000000000, -0.397134850000000 ]- # 2 (Cl) - [ -1.256065870000000, -0.000000000000000, -0.318131500000000 ] - [ -0.000000000000000, -0.912794420000000, -0.000000000000000 ] - [ -0.341772660000000, -0.000000000000000, -0.397134850000000 ]- # 3 (Cl) - [ -1.122091990000000, -0.000000000000000, 0.449796510000000 ] - [ -0.000000000000000, -0.574043610000000, 0.000000000000000 ] - [ 0.282782720000000, 0.000000000000000, -0.669606090000000 ]- # 4 (Cl) - [ -1.122091990000000, -0.000000000000000, 0.449796510000000 ] - [ -0.000000000000000, -0.574043610000000, 0.000000000000000 ] - [ 0.282782720000000, 0.000000000000000, -0.669606090000000 ]- # 5 (Cl) - [ -0.516097550000000, 0.000000000000000, -0.176720850000000 ] - [ -0.000000000000000, -0.386811750000000, -0.000000000000000 ] - [ -0.134822350000000, 0.000000000000000, -1.243219360000000 ]- # 6 (Cl) - [ -0.516097550000000, 0.000000000000000, -0.176720850000000 ] - [ -0.000000000000000, -0.386811750000000, -0.000000000000000 ] - [ -0.134822350000000, 0.000000000000000, -1.243219360000000 ]- # 7 (Ga) - [ 2.894255410000000, 0.000000000000000, 0.045055840000000 ] - 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