# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7bb67cc8-04cf-4cf0-bc15-d9874cf1545b/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 RbSn2Br5 / I4/mcm (140) / materials id 567780](https://mdr.nims.go.jp/datasets/b151dd84-5a04-4a08-b9b8-646825339522)

## 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/mcm"  number: 140  Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.103275055000000,     4.103275055000000,     7.419706145000000 ] # a  - [     4.103275055000000,    -4.103275055000000,     7.419706145000000 ] # b  - [     4.103275055000000,     4.103275055000000,    -7.419706145000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Sn # 3    coordinates: [  0.167937780000000,  0.332062220000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 4    coordinates: [  0.332062220000000,  0.832062220000000,  0.164124440000000 ]    mass: 118.710000  - symbol: Sn # 5    coordinates: [  0.832062220000000,  0.667937780000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 6    coordinates: [  0.667937780000000,  0.167937780000000,  0.835875560000000 ]    mass: 118.710000  - symbol: Br # 7    coordinates: [  0.473525270000000,  0.290122390000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.290122390000000,  0.790122390000000,  0.816597120000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.526474730000000,  0.709877610000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.790122390000000,  0.973525270000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.973525270000000,  0.473525270000000,  0.183402880000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.709877610000000,  0.209877610000000,  0.183402880000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.209877610000000,  0.026474730000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.026474730000000,  0.526474730000000,  0.816597120000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.121853883373168,     0.067388113522116 ] # a*  - [     0.121853883373168,     0.000000000000000,     0.067388113522116 ] # b*  - [     0.121853883373168,     0.121853883373168,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.206550110000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.206550110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.839412290000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Sn # 5    coordinates: [  0.332062220000000,  0.167937780000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 6    coordinates: [  0.332062220000000,  0.832062220000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 6  - symbol: Sn # 7    coordinates: [  0.167937780000000,  0.332062220000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 8    coordinates: [  0.667937780000000,  0.167937780000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 8  - symbol: Sn # 9    coordinates: [  0.832062220000000,  0.667937780000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 10    coordinates: [  0.832062220000000,  0.332062220000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 6  - symbol: Sn # 11    coordinates: [  0.667937780000000,  0.832062220000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 12    coordinates: [  0.167937780000000,  0.667937780000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 8  - symbol: Br # 13    coordinates: [  0.158298560000000,  0.341701440000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.658298560000000,  0.158298560000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.341701440000000,  0.158298560000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.841701440000000,  0.658298560000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.341701440000000,  0.841701440000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.841701440000000,  0.341701440000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.658298560000000,  0.841701440000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.158298560000000,  0.658298560000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.658298560000000,  0.841701440000000,  0.631823830000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 24    coordinates: [  0.158298560000000,  0.658298560000000,  0.631823830000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 25    coordinates: [  0.841701440000000,  0.658298560000000,  0.868176170000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 26    coordinates: [  0.341701440000000,  0.158298560000000,  0.631823830000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 27    coordinates: [  0.841701440000000,  0.341701440000000,  0.631823830000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 28    coordinates: [  0.341701440000000,  0.841701440000000,  0.868176170000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 29    coordinates: [  0.158298560000000,  0.341701440000000,  0.868176170000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 31    coordinates: [  0.658298560000000,  0.158298560000000,  0.868176170000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 22supercell:  lattice:  - [    16.413100220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.413100220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.839412290000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Sn # 17    coordinates: [  0.166031110000000,  0.083968890000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 18    coordinates: [  0.666031110000000,  0.083968890000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 19    coordinates: [  0.166031110000000,  0.583968890000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 20    coordinates: [  0.666031110000000,  0.583968890000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 21    coordinates: [  0.166031110000000,  0.416031110000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 22    coordinates: [  0.666031110000000,  0.416031110000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 23    coordinates: [  0.166031110000000,  0.916031110000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 24    coordinates: [  0.666031110000000,  0.916031110000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 25    coordinates: [  0.083968890000000,  0.166031110000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 26    coordinates: [  0.583968890000000,  0.166031110000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 27    coordinates: [  0.083968890000000,  0.666031110000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 28    coordinates: [  0.583968890000000,  0.666031110000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 29    coordinates: [  0.333968890000000,  0.083968890000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 30    coordinates: [  0.833968890000000,  0.083968890000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 31    coordinates: [  0.333968890000000,  0.583968890000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 32    coordinates: [  0.833968890000000,  0.583968890000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 33    coordinates: [  0.416031110000000,  0.333968890000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 34    coordinates: [  0.916031110000000,  0.333968890000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 35    coordinates: [  0.416031110000000,  0.833968890000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 36    coordinates: [  0.916031110000000,  0.833968890000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 37    coordinates: [  0.416031110000000,  0.166031110000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 38    coordinates: [  0.916031110000000,  0.166031110000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 39    coordinates: [  0.416031110000000,  0.666031110000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 40    coordinates: [  0.916031110000000,  0.666031110000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 41    coordinates: [  0.333968890000000,  0.416031110000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 42    coordinates: [  0.833968890000000,  0.416031110000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 43    coordinates: [  0.333968890000000,  0.916031110000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 44    coordinates: [  0.833968890000000,  0.916031110000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 45    coordinates: [  0.083968890000000,  0.333968890000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 46    coordinates: [  0.583968890000000,  0.333968890000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 47    coordinates: [  0.083968890000000,  0.833968890000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 48    coordinates: [  0.583968890000000,  0.833968890000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Br # 49    coordinates: [  0.079149280000000,  0.170850720000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.579149280000000,  0.170850720000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.079149280000000,  0.670850720000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.579149280000000,  0.670850720000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.329149280000000,  0.079149280000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 54    coordinates: [  0.829149280000000,  0.079149280000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 55    coordinates: [  0.329149280000000,  0.579149280000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 56    coordinates: [  0.829149280000000,  0.579149280000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 57    coordinates: [  0.170850720000000,  0.079149280000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 58    coordinates: [  0.670850720000000,  0.079149280000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 59    coordinates: [  0.170850720000000,  0.579149280000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 60    coordinates: [  0.670850720000000,  0.579149280000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 61    coordinates: [  0.420850720000000,  0.329149280000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.920850720000000,  0.329149280000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.420850720000000,  0.829149280000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 64    coordinates: [  0.920850720000000,  0.829149280000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.170850720000000,  0.420850720000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 66    coordinates: [  0.670850720000000,  0.420850720000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 67    coordinates: [  0.170850720000000,  0.920850720000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 68    coordinates: [  0.670850720000000,  0.920850720000000,  0.131823830000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 69    coordinates: [  0.420850720000000,  0.170850720000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 70    coordinates: [  0.920850720000000,  0.170850720000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 71    coordinates: [  0.420850720000000,  0.670850720000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 72    coordinates: [  0.920850720000000,  0.670850720000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 73    coordinates: [  0.329149280000000,  0.420850720000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.829149280000000,  0.420850720000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.329149280000000,  0.920850720000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.829149280000000,  0.920850720000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 77  - symbol: Br # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 77  - symbol: Br # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 77  - symbol: Br # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 77  - symbol: Br # 81    coordinates: [  0.079149280000000,  0.329149280000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 81  - symbol: Br # 82    coordinates: [  0.579149280000000,  0.329149280000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 81  - symbol: Br # 83    coordinates: [  0.079149280000000,  0.829149280000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 81  - symbol: Br # 84    coordinates: [  0.579149280000000,  0.829149280000000,  0.368176170000000 ]    mass: 79.904000    reduced_to: 81  - symbol: Br # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 85  - 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