# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1e328009-e327-4728-a5bc-f4f22f6b4993/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 Cd(BiO2)2 / I4_1/amd (141) / materials id 541433](https://mdr.nims.go.jp/datasets/d9eb3aa9-3807-4aaa-9432-1cfce6ecc45f)

## 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: "I4_1/amd"  number: 141  Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -7.175555075000000,     7.175555075000000,     4.664397705000000 ] # a  - [     7.175555075000000,    -7.175555075000000,     4.664397705000000 ] # b  - [     7.175555075000000,     7.175555075000000,    -4.664397705000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.345348910000000,  0.345348910000000,  0.690697820000000 ]    mass: 208.980400  - symbol: Bi # 2    coordinates: [  0.095348910000000,  0.904651090000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 3    coordinates: [  0.404651090000000,  0.595348910000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.654651090000000,  0.654651090000000,  0.309302180000000 ]    mass: 208.980400  - symbol: Bi # 5    coordinates: [  0.404651090000000,  0.904651090000000,  0.809302180000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.654651090000000,  0.345348910000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 7    coordinates: [  0.345348910000000,  0.654651090000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.095348910000000,  0.595348910000000,  0.190697820000000 ]    mass: 208.980400  - symbol: Bi # 9    coordinates: [  0.981687590000000,  0.842515410000000,  0.139172180000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.592515410000000,  0.953343230000000,  0.360827820000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.592515410000000,  0.231687590000000,  0.639172180000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.703343230000000,  0.842515410000000,  0.860827820000000 ]    mass: 208.980400  - symbol: Bi # 13    coordinates: [  0.157484590000000,  0.018312410000000,  0.860827820000000 ]    mass: 208.980400  - symbol: Bi # 14    coordinates: [  0.157484590000000,  0.296656770000000,  0.139172180000000 ]    mass: 208.980400  - symbol: Bi # 15    coordinates: [  0.046656770000000,  0.407484590000000,  0.639172180000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.768312410000000,  0.407484590000000,  0.360827820000000 ]    mass: 208.980400  - symbol: Cd # 17    coordinates: [  0.875000000000000,  0.233817140000000,  0.858817140000000 ]    mass: 112.411000  - symbol: Cd # 18    coordinates: [  0.983817140000000,  0.625000000000000,  0.858817140000000 ]    mass: 112.411000  - symbol: Cd # 19    coordinates: [  0.766182860000000,  0.125000000000000,  0.141182860000000 ]    mass: 112.411000  - symbol: Cd # 20    coordinates: [  0.375000000000000,  0.016182860000000,  0.141182860000000 ]    mass: 112.411000  - symbol: Cd # 21    coordinates: [  0.875000000000000,  0.016182860000000,  0.641182860000000 ]    mass: 112.411000  - symbol: Cd # 22    coordinates: [  0.766182860000000,  0.625000000000000,  0.641182860000000 ]    mass: 112.411000  - symbol: Cd # 23    coordinates: [  0.983817140000000,  0.125000000000000,  0.358817140000000 ]    mass: 112.411000  - symbol: Cd # 24    coordinates: [  0.375000000000000,  0.233817140000000,  0.358817140000000 ]    mass: 112.411000  - symbol: O  # 25    coordinates: [  0.938541620000000,  0.588961410000000,  0.044339990000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.338961410000000,  0.794621420000000,  0.150419790000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.644201630000000,  0.188541620000000,  0.849580210000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.544621420000000,  0.894201630000000,  0.955660010000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.411038590000000,  0.061458380000000,  0.955660010000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.105798370000000,  0.455378580000000,  0.044339990000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.205378580000000,  0.661038590000000,  0.849580210000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.811458380000000,  0.355798370000000,  0.150419790000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.811458380000000,  0.661038590000000,  0.455660010000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.411038590000000,  0.455378580000000,  0.349580210000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.105798370000000,  0.061458380000000,  0.650419790000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.205378580000000,  0.355798370000000,  0.544339990000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.338961410000000,  0.188541620000000,  0.544339990000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.644201630000000,  0.794621420000000,  0.455660010000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.544621420000000,  0.588961410000000,  0.650419790000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.938541620000000,  0.894201630000000,  0.349580210000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.544979940000000,  0.318021630000000,  0.226958310000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.068021630000000,  0.341063320000000,  0.273041690000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.068021630000000,  0.794979940000000,  0.726958310000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.091063320000000,  0.318021630000000,  0.773041690000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.681978370000000,  0.455020060000000,  0.773041690000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.681978370000000,  0.908936680000000,  0.226958310000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.658936680000000,  0.931978370000000,  0.726958310000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.205020060000000,  0.931978370000000,  0.273041690000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.107334040000000,  0.107334040000000,  0.214668080000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.857334040000000,  0.142665960000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.642665960000000,  0.357334040000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.892665960000000,  0.892665960000000,  0.785331920000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.642665960000000,  0.142665960000000,  0.285331920000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.892665960000000,  0.107334040000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.107334040000000,  0.892665960000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.857334040000000,  0.357334040000000,  0.714668080000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.069681020460985,     0.107194975991011 ] # a*  - [     0.069681020460985,     0.000000000000000,     0.107194975991011 ] # b*  - [     0.069681020460985,     0.069681020460985,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    14.351110150000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.351110150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.328795410000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.845348910000000,  0.845348910000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.654651090000000,  0.845348910000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.845348910000000,  0.654651090000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.654651090000000,  0.654651090000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.154651090000000,  0.654651090000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.345348910000000,  0.654651090000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 7    coordinates: [  0.154651090000000,  0.845348910000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.345348910000000,  0.845348910000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.000000000000000,  0.139172180000000,  0.842515410000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.860827820000000,  0.500000000000000,  0.092515410000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.139172180000000,  0.500000000000000,  0.092515410000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.000000000000000,  0.860827820000000,  0.842515410000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.860827820000000,  0.000000000000000,  0.157484590000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.139172180000000,  0.000000000000000,  0.157484590000000 ]    mass: 208.980400    reduced_to: 14  - symbol: Bi # 15    coordinates: [  0.000000000000000,  0.639172180000000,  0.407484590000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.000000000000000,  0.360827820000000,  0.407484590000000 ]    mass: 208.980400    reduced_to: 16  - symbol: Bi # 17    coordinates: [  0.345348910000000,  0.345348910000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 18    coordinates: [  0.154651090000000,  0.345348910000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 19    coordinates: [  0.345348910000000,  0.154651090000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 20    coordinates: [  0.154651090000000,  0.154651090000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 21    coordinates: [  0.654651090000000,  0.154651090000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 22    coordinates: [  0.845348910000000,  0.154651090000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 23    coordinates: [  0.654651090000000,  0.345348910000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 24    coordinates: [  0.845348910000000,  0.345348910000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 25    coordinates: [  0.500000000000000,  0.639172180000000,  0.342515410000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 26    coordinates: [  0.360827820000000,  0.000000000000000,  0.592515410000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 27    coordinates: [  0.639172180000000,  0.000000000000000,  0.592515410000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 28    coordinates: [  0.500000000000000,  0.360827820000000,  0.342515410000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 29    coordinates: [  0.360827820000000,  0.500000000000000,  0.657484590000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 30    coordinates: [  0.639172180000000,  0.500000000000000,  0.657484590000000 ]    mass: 208.980400    reduced_to: 14  - symbol: Bi # 31    coordinates: [  0.500000000000000,  0.139172180000000,  0.907484590000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 32    coordinates: [  0.500000000000000,  0.860827820000000,  0.907484590000000 ]    mass: 208.980400    reduced_to: 16  - symbol: Cd # 33    coordinates: [  0.108817140000000,  0.750000000000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.250000000000000,  0.608817140000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 35    coordinates: [  0.250000000000000,  0.891182860000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 35  - symbol: Cd # 36    coordinates: [  0.391182860000000,  0.750000000000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 36  - symbol: Cd # 37    coordinates: [  0.891182860000000,  0.750000000000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 37  - symbol: Cd # 38    coordinates: [  0.750000000000000,  0.891182860000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 38  - symbol: Cd # 39    coordinates: [  0.750000000000000,  0.608817140000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 39  - symbol: Cd # 40    coordinates: [  0.608817140000000,  0.750000000000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 40  - symbol: Cd # 41    coordinates: [  0.608817140000000,  0.250000000000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 42    coordinates: [  0.750000000000000,  0.108817140000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 43    coordinates: [  0.750000000000000,  0.391182860000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 35  - symbol: Cd # 44    coordinates: [  0.891182860000000,  0.250000000000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 36  - symbol: Cd # 45    coordinates: [  0.391182860000000,  0.250000000000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 37  - symbol: Cd # 46    coordinates: [  0.250000000000000,  0.391182860000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 38  - symbol: Cd # 47    coordinates: [  0.250000000000000,  0.108817140000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 39  - symbol: Cd # 48    coordinates: [  0.108817140000000,  0.250000000000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 40  - symbol: O  # 49    coordinates: [  0.347379890000000,  0.696960100000000,  0.241581520000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.303039900000000,  0.847379890000000,  0.491581520000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.196960100000000,  0.652620110000000,  0.991581520000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.152620110000000,  0.803039900000000,  0.741581520000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.303039900000000,  0.652620110000000,  0.758418480000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.196960100000000,  0.847379890000000,  0.258418480000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.152620110000000,  0.696960100000000,  0.508418480000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.347379890000000,  0.803039900000000,  0.008418480000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.652620110000000,  0.803039900000000,  0.008418480000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.696960100000000,  0.652620110000000,  0.758418480000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.803039900000000,  0.847379890000000,  0.258418480000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.847379890000000,  0.696960100000000,  0.508418480000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.696960100000000,  0.847379890000000,  0.491581520000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.803039900000000,  0.652620110000000,  0.991581520000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.847379890000000,  0.803039900000000,  0.741581520000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.652620110000000,  0.696960100000000,  0.241581520000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.226958310000000,  0.318021630000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.773041690000000,  0.500000000000000,  0.568021630000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.226958310000000,  0.500000000000000,  0.568021630000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.000000000000000,  0.773041690000000,  0.318021630000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.773041690000000,  0.000000000000000,  0.681978370000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.226958310000000,  0.000000000000000,  0.681978370000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.726958310000000,  0.931978370000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.000000000000000,  0.273041690000000,  0.931978370000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.107334040000000,  0.107334040000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.892665960000000,  0.607334040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.107334040000000,  0.392665960000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.892665960000000,  0.892665960000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.892665960000000,  0.392665960000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.107334040000000,  0.892665960000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.892665960000000,  0.107334040000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.107334040000000,  0.607334040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.847379890000000,  0.196960100000000,  0.741581520000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 82    coordinates: [  0.803039900000000,  0.347379890000000,  0.991581520000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 83    coordinates: [  0.696960100000000,  0.152620110000000,  0.491581520000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 84    coordinates: [  0.652620110000000,  0.303039900000000,  0.241581520000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 85    coordinates: [  0.803039900000000,  0.152620110000000,  0.258418480000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 86    coordinates: [  0.696960100000000,  0.347379890000000,  0.758418480000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 87    coordinates: [  0.652620110000000,  0.196960100000000,  0.008418480000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 88    coordinates: [  0.847379890000000,  0.303039900000000,  0.508418480000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 89    coordinates: [  0.152620110000000,  0.303039900000000,  0.508418480000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 90    coordinates: [  0.196960100000000,  0.152620110000000,  0.258418480000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 91    coordinates: [  0.303039900000000,  0.347379890000000,  0.758418480000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 92    coordinates: [  0.347379890000000,  0.196960100000000,  0.008418480000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 93    coordinates: [  0.196960100000000,  0.347379890000000,  0.991581520000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 94    coordinates: [  0.303039900000000,  0.152620110000000,  0.491581520000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 95    coordinates: [  0.347379890000000,  0.303039900000000,  0.241581520000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 96    coordinates: [  0.152620110000000,  0.196960100000000,  0.741581520000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 97    coordinates: [  0.500000000000000,  0.726958310000000,  0.818021630000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 98    coordinates: [  0.273041690000000,  0.000000000000000,  0.068021630000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 99    coordinates: [  0.726958310000000,  0.000000000000000,  0.068021630000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 100    coordinates: [  0.500000000000000,  0.273041690000000,  0.818021630000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 101    coordinates: [  0.273041690000000,  0.500000000000000,  0.181978370000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 102    coordinates: [  0.726958310000000,  0.500000000000000,  0.181978370000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 103    coordinates: [  0.500000000000000,  0.226958310000000,  0.431978370000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 104    coordinates: [  0.500000000000000,  0.773041690000000,  0.431978370000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 105    coordinates: [  0.607334040000000,  0.607334040000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 106    coordinates: [  0.392665960000000,  0.107334040000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 107    coordinates: [  0.607334040000000,  0.892665960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 108    coordinates: [  0.392665960000000,  0.392665960000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 109    coordinates: [  0.392665960000000,  0.892665960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 110    coordinates: [  0.607334040000000,  0.392665960000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 111    coordinates: [  0.392665960000000,  0.607334040000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 112    coordinates: [  0.607334040000000,  0.107334040000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 80supercell:  lattice:  - [    14.351110150000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.351110150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.328795410000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.845348910000000,  0.845348910000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.654651090000000,  0.845348910000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.845348910000000,  0.654651090000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.654651090000000,  0.654651090000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.154651090000000,  0.654651090000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.345348910000000,  0.654651090000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 7    coordinates: [  0.154651090000000,  0.845348910000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.345348910000000,  0.845348910000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.000000000000000,  0.139172180000000,  0.842515410000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.860827820000000,  0.500000000000000,  0.092515410000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.139172180000000,  0.500000000000000,  0.092515410000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.000000000000000,  0.860827820000000,  0.842515410000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.860827820000000,  0.000000000000000,  0.157484590000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.139172180000000,  0.000000000000000,  0.157484590000000 ]    mass: 208.980400    reduced_to: 14  - symbol: Bi # 15    coordinates: [  0.000000000000000,  0.639172180000000,  0.407484590000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.000000000000000,  0.360827820000000,  0.407484590000000 ]    mass: 208.980400    reduced_to: 16  - symbol: Bi # 17    coordinates: [  0.345348910000000,  0.345348910000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 18    coordinates: [  0.154651090000000,  0.345348910000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 19    coordinates: [  0.345348910000000,  0.154651090000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 20    coordinates: [  0.154651090000000,  0.154651090000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 21    coordinates: [  0.654651090000000,  0.154651090000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 22    coordinates: [  0.845348910000000,  0.154651090000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 23    coordinates: [  0.654651090000000,  0.345348910000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 24    coordinates: [  0.845348910000000,  0.345348910000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 25    coordinates: [  0.500000000000000,  0.639172180000000,  0.342515410000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 26    coordinates: [  0.360827820000000,  0.000000000000000,  0.592515410000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 27    coordinates: [  0.639172180000000,  0.000000000000000,  0.592515410000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 28    coordinates: [  0.500000000000000,  0.360827820000000,  0.342515410000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 29    coordinates: [  0.360827820000000,  0.500000000000000,  0.657484590000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 30    coordinates: [  0.639172180000000,  0.500000000000000,  0.657484590000000 ]    mass: 208.980400    reduced_to: 14  - symbol: Bi # 31    coordinates: [  0.500000000000000,  0.139172180000000,  0.907484590000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 32    coordinates: [  0.500000000000000,  0.860827820000000,  0.907484590000000 ]    mass: 208.980400    reduced_to: 16  - symbol: Cd # 33    coordinates: [  0.108817140000000,  0.750000000000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.250000000000000,  0.608817140000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 35    coordinates: [  0.250000000000000,  0.891182860000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 35  - symbol: Cd # 36    coordinates: [  0.391182860000000,  0.750000000000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 36  - symbol: Cd # 37    coordinates: [  0.891182860000000,  0.750000000000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 37  - symbol: Cd # 38    coordinates: [  0.750000000000000,  0.891182860000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 38  - symbol: Cd # 39    coordinates: [  0.750000000000000,  0.608817140000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 39  - symbol: Cd # 40    coordinates: [  0.608817140000000,  0.750000000000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 40  - symbol: Cd # 41    coordinates: [  0.608817140000000,  0.250000000000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 42    coordinates: [  0.750000000000000,  0.108817140000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 43    coordinates: [  0.750000000000000,  0.391182860000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 35  - symbol: Cd # 44    coordinates: [  0.891182860000000,  0.250000000000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 36  - symbol: Cd # 45    coordinates: [  0.391182860000000,  0.250000000000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 37  - symbol: Cd # 46    coordinates: [  0.250000000000000,  0.391182860000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 38  - symbol: Cd # 47    coordinates: [  0.250000000000000,  0.108817140000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 39  - symbol: Cd # 48    coordinates: [  0.108817140000000,  0.250000000000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 40  - symbol: O  # 49    coordinates: [  0.347379890000000,  0.696960100000000,  0.241581520000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.303039900000000,  0.847379890000000,  0.491581520000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.196960100000000,  0.652620110000000,  0.991581520000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.152620110000000,  0.803039900000000,  0.741581520000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.303039900000000,  0.652620110000000,  0.758418480000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.196960100000000,  0.847379890000000,  0.258418480000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.152620110000000,  0.696960100000000,  0.508418480000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.347379890000000,  0.803039900000000,  0.008418480000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.652620110000000,  0.803039900000000,  0.008418480000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.696960100000000,  0.652620110000000,  0.758418480000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.803039900000000,  0.847379890000000,  0.258418480000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.847379890000000,  0.696960100000000,  0.508418480000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.696960100000000,  0.847379890000000,  0.491581520000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.803039900000000,  0.652620110000000,  0.991581520000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.847379890000000,  0.803039900000000,  0.741581520000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.652620110000000,  0.696960100000000,  0.241581520000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.226958310000000,  0.318021630000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.773041690000000,  0.500000000000000,  0.568021630000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.226958310000000,  0.500000000000000,  0.568021630000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.000000000000000,  0.773041690000000,  0.318021630000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.773041690000000,  0.000000000000000,  0.681978370000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.226958310000000,  0.000000000000000,  0.681978370000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.726958310000000,  0.931978370000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.000000000000000,  0.273041690000000,  0.931978370000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.107334040000000,  0.107334040000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.892665960000000,  0.607334040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.107334040000000,  0.392665960000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.892665960000000,  0.892665960000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.892665960000000,  0.392665960000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.107334040000000,  0.892665960000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.892665960000000,  0.107334040000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.107334040000000,  0.607334040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.847379890000000,  0.196960100000000,  0.741581520000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 82    coordinates: [  0.803039900000000,  0.347379890000000,  0.991581520000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 83    coordinates: [  0.696960100000000,  0.152620110000000,  0.491581520000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 84    coordinates: [  0.652620110000000,  0.303039900000000,  0.241581520000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 85    coordinates: [  0.803039900000000,  0.152620110000000,  0.258418480000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 86    coordinates: [  0.696960100000000,  0.347379890000000,  0.758418480000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 87    coordinates: [  0.652620110000000,  0.196960100000000,  0.008418480000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 88    coordinates: [  0.847379890000000,  0.303039900000000,  0.508418480000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 89    coordinates: [  0.152620110000000,  0.303039900000000,  0.508418480000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 90    coordinates: [  0.196960100000000,  0.152620110000000,  0.258418480000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 91    coordinates: [  0.303039900000000,  0.347379890000000,  0.758418480000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 92    coordinates: [  0.347379890000000,  0.196960100000000,  0.008418480000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 93    coordinates: [  0.196960100000000,  0.347379890000000,  0.991581520000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 94    coordinates: [  0.303039900000000,  0.152620110000000,  0.491581520000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 95    coordinates: [  0.347379890000000,  0.303039900000000,  0.241581520000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 96    coordinates: [  0.152620110000000,  0.196960100000000,  0.741581520000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 97    coordinates: [  0.500000000000000,  0.726958310000000,  0.818021630000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 98    coordinates: [  0.273041690000000,  0.000000000000000,  0.068021630000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 99    coordinates: [  0.726958310000000,  0.000000000000000,  0.068021630000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 100    coordinates: [  0.500000000000000,  0.273041690000000,  0.818021630000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 101    coordinates: [  0.273041690000000,  0.500000000000000,  0.181978370000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 102    coordinates: [  0.726958310000000,  0.500000000000000,  0.181978370000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 103    coordinates: [  0.500000000000000,  0.226958310000000,  0.431978370000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 104    coordinates: [  0.500000000000000,  0.773041690000000,  0.431978370000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 105    coordinates: [  0.607334040000000,  0.607334040000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 106    coordinates: [  0.392665960000000,  0.107334040000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 74  - 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