# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bffea736-fda5-420f-9232-5bf5e5f12c2a/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 LiBi3(IO2)2 / Cmcm (63) / materials id 775430](https://mdr.nims.go.jp/datasets/966fffa0-cde4-4bf0-9ab6-5d2af4bf8e6a)

## 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: "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,   1 ]primitive_cell:  lattice:  - [     2.783226295000000,    -6.605406860000000,     0.000000000000000 ] # a  - [     2.783226295000000,     6.605406860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.105133060000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.214343060000000,  0.785656940000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.785656940000000,  0.214343060000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Bi # 3    coordinates: [  0.843134070000000,  0.156865930000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.335152940000000,  0.664847060000000,  0.005065590000000 ]    mass: 208.980400  - symbol: Bi # 5    coordinates: [  0.664847060000000,  0.335152940000000,  0.994934410000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.156865930000000,  0.843134070000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 7    coordinates: [  0.335152940000000,  0.664847060000000,  0.494934410000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.664847060000000,  0.335152940000000,  0.505065590000000 ]    mass: 208.980400  - symbol: I  # 9    coordinates: [  0.495502020000000,  0.504497980000000,  0.750000000000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.504497980000000,  0.495502020000000,  0.250000000000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470  - symbol: O  # 13    coordinates: [  0.003385510000000,  0.491238530000000,  0.876221440000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.508761470000000,  0.996614490000000,  0.876221440000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.996614490000000,  0.508761470000000,  0.123778560000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.491238530000000,  0.003385510000000,  0.123778560000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.996614490000000,  0.508761470000000,  0.376221440000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.003385510000000,  0.491238530000000,  0.623778560000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.491238530000000,  0.003385510000000,  0.376221440000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.508761470000000,  0.996614490000000,  0.623778560000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.179647627251237,    -0.075695564345600,     0.000000000000000 ] # a*  - [     0.179647627251237,     0.075695564345600,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.090048448280367 ] # c*unit_cell:  lattice:  - [     5.566452590000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.210813720000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.105133060000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.785656940000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.714343060000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.285656940000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.214343060000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Bi # 5    coordinates: [  0.500000000000000,  0.656865930000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.000000000000000,  0.664847060000000,  0.005065590000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 7    coordinates: [  0.500000000000000,  0.835152940000000,  0.994934410000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.000000000000000,  0.843134070000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.000000000000000,  0.664847060000000,  0.494934410000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.500000000000000,  0.835152940000000,  0.505065590000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.000000000000000,  0.156865930000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 12    coordinates: [  0.500000000000000,  0.164847060000000,  0.005065590000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 13    coordinates: [  0.000000000000000,  0.335152940000000,  0.994934410000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 14    coordinates: [  0.500000000000000,  0.343134070000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 15    coordinates: [  0.500000000000000,  0.164847060000000,  0.494934410000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 16    coordinates: [  0.000000000000000,  0.335152940000000,  0.505065590000000 ]    mass: 208.980400    reduced_to: 10  - symbol: I  # 17    coordinates: [  0.000000000000000,  0.504497980000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 18  - symbol: I  # 19    coordinates: [  0.500000000000000,  0.995502020000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 20  - symbol: I  # 21    coordinates: [  0.500000000000000,  0.004497980000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 18  - symbol: I  # 23    coordinates: [  0.000000000000000,  0.495502020000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 20  - symbol: O  # 25    coordinates: [  0.747312020000000,  0.743926510000000,  0.876221440000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.252687980000000,  0.743926510000000,  0.876221440000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.752687980000000,  0.756073490000000,  0.123778560000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.247312020000000,  0.756073490000000,  0.123778560000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.752687980000000,  0.756073490000000,  0.376221440000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.747312020000000,  0.743926510000000,  0.623778560000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.247312020000000,  0.756073490000000,  0.376221440000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.252687980000000,  0.743926510000000,  0.623778560000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.247312020000000,  0.243926510000000,  0.876221440000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.752687980000000,  0.243926510000000,  0.876221440000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.252687980000000,  0.256073490000000,  0.123778560000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.747312020000000,  0.256073490000000,  0.123778560000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.252687980000000,  0.256073490000000,  0.376221440000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.247312020000000,  0.243926510000000,  0.623778560000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 39    coordinates: [  0.747312020000000,  0.256073490000000,  0.376221440000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 40    coordinates: [  0.752687980000000,  0.243926510000000,  0.623778560000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [    11.132905180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.210813720000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.105133060000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.785656940000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.785656940000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.250000000000000,  0.714343060000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.750000000000000,  0.714343060000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.250000000000000,  0.285656940000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.750000000000000,  0.285656940000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.214343060000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.214343060000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Bi # 9    coordinates: [  0.250000000000000,  0.656865930000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.750000000000000,  0.656865930000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 11    coordinates: [  0.000000000000000,  0.664847060000000,  0.005065590000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.500000000000000,  0.664847060000000,  0.005065590000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 13    coordinates: [  0.250000000000000,  0.835152940000000,  0.994934410000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.750000000000000,  0.835152940000000,  0.994934410000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 15    coordinates: [  0.000000000000000,  0.843134070000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.500000000000000,  0.843134070000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 17    coordinates: [  0.000000000000000,  0.664847060000000,  0.494934410000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.500000000000000,  0.664847060000000,  0.494934410000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 19    coordinates: [  0.250000000000000,  0.835152940000000,  0.505065590000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.750000000000000,  0.835152940000000,  0.505065590000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 21    coordinates: [  0.000000000000000,  0.156865930000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 22    coordinates: [  0.500000000000000,  0.156865930000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 23    coordinates: [  0.250000000000000,  0.164847060000000,  0.005065590000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 24    coordinates: [  0.750000000000000,  0.164847060000000,  0.005065590000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 25    coordinates: [  0.000000000000000,  0.335152940000000,  0.994934410000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 26    coordinates: [  0.500000000000000,  0.335152940000000,  0.994934410000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 27    coordinates: [  0.250000000000000,  0.343134070000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 28    coordinates: [  0.750000000000000,  0.343134070000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 29    coordinates: [  0.250000000000000,  0.164847060000000,  0.494934410000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 30    coordinates: [  0.750000000000000,  0.164847060000000,  0.494934410000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 31    coordinates: [  0.000000000000000,  0.335152940000000,  0.505065590000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 32    coordinates: [  0.500000000000000,  0.335152940000000,  0.505065590000000 ]    mass: 208.980400    reduced_to: 19  - symbol: I  # 33    coordinates: [  0.000000000000000,  0.504497980000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.500000000000000,  0.504497980000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 35    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 36    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 37    coordinates: [  0.250000000000000,  0.995502020000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.750000000000000,  0.995502020000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 39  - symbol: I  # 40    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 39  - symbol: I  # 41    coordinates: [  0.250000000000000,  0.004497980000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 42    coordinates: [  0.750000000000000,  0.004497980000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 44    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 45    coordinates: [  0.000000000000000,  0.495502020000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 46    coordinates: [  0.500000000000000,  0.495502020000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 39  - symbol: I  # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 39  - symbol: O  # 49    coordinates: [  0.373656010000000,  0.743926510000000,  0.876221440000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.873656010000000,  0.743926510000000,  0.876221440000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.126343990000000,  0.743926510000000,  0.876221440000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.626343990000000,  0.743926510000000,  0.876221440000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.376343990000000,  0.756073490000000,  0.123778560000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.876343990000000,  0.756073490000000,  0.123778560000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.123656010000000,  0.756073490000000,  0.123778560000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.623656010000000,  0.756073490000000,  0.123778560000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.376343990000000,  0.756073490000000,  0.376221440000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.876343990000000,  0.756073490000000,  0.376221440000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.373656010000000,  0.743926510000000,  0.623778560000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.873656010000000,  0.743926510000000,  0.623778560000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.123656010000000,  0.756073490000000,  0.376221440000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.623656010000000,  0.756073490000000,  0.376221440000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.126343990000000,  0.743926510000000,  0.623778560000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.626343990000000,  0.743926510000000,  0.623778560000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.123656010000000,  0.243926510000000,  0.876221440000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 66    coordinates: [  0.623656010000000,  0.243926510000000,  0.876221440000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 67    coordinates: [  0.376343990000000,  0.243926510000000,  0.876221440000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 68    coordinates: [  0.876343990000000,  0.243926510000000,  0.876221440000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 69    coordinates: [  0.126343990000000,  0.256073490000000,  0.123778560000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 70    coordinates: [  0.626343990000000,  0.256073490000000,  0.123778560000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 71    coordinates: [  0.373656010000000,  0.256073490000000,  0.123778560000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 72    coordinates: [  0.873656010000000,  0.256073490000000,  0.123778560000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 73    coordinates: [  0.126343990000000,  0.256073490000000,  0.376221440000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 74    coordinates: [  0.626343990000000,  0.256073490000000,  0.376221440000000 ]    mass: 15.999400    reduced_to: 57  - 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