# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f603838-67c6-4ab4-b168-02c84123b322/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 LiInO2 / I4_1/amd (141) / materials id 5488](https://mdr.nims.go.jp/datasets/b92c350f-0221-4282-a4c8-67e91e5735d6)

## 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: "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:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.168947200000000,     2.168947200000000,     4.626990220000000 ] # a  - [     2.168947200000000,    -2.168947200000000,     4.626990220000000 ] # b  - [     2.168947200000000,     2.168947200000000,    -4.626990220000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: O  # 3    coordinates: [  0.264643830000000,  0.264643830000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.014643830000000,  0.514643830000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.735356170000000,  0.735356170000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.485356170000000,  0.985356170000000,  0.500000000000000 ]    mass: 15.999400  - symbol: In # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.230526589121211,     0.108061607270914 ] # a*  - [     0.230526589121211,     0.000000000000000,     0.108061607270914 ] # b*  - [     0.230526589121211,     0.230526589121211,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.337894400000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.337894400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.253980439999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.264643830000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.514643830000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.235356170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.485356170000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.764643830000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.014643830000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.735356170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.985356170000000 ]    mass: 15.999400    reduced_to: 8  - symbol: In # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 14  - symbol: In # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 14supercell:  lattice:  - [    13.013683199999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.013683199999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.253980439999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.333333333333333,  0.166666666666667,  0.250000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 12    coordinates: [  0.666666666666667,  0.166666666666667,  0.250000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 14    coordinates: [  0.333333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 15    coordinates: [  0.666666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 16    coordinates: [  0.000000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 17    coordinates: [  0.333333333333333,  0.833333333333333,  0.250000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 18    coordinates: [  0.666666666666667,  0.833333333333333,  0.250000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 28    coordinates: [  0.166666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 30    coordinates: [  0.833333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 31    coordinates: [  0.166666666666667,  0.333333333333333,  0.750000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 32    coordinates: [  0.500000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 33    coordinates: [  0.833333333333333,  0.333333333333333,  0.750000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 34    coordinates: [  0.166666666666667,  0.666666666666667,  0.750000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 35    coordinates: [  0.500000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 36    coordinates: [  0.833333333333333,  0.666666666666667,  0.750000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.264643830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.264643830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.264643830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.264643830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.264643830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.264643830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.264643830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.264643830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.264643830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.166666666666667,  0.514643830000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.333333333333333,  0.166666666666667,  0.514643830000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.666666666666667,  0.166666666666667,  0.514643830000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.514643830000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 50    coordinates: [  0.333333333333333,  0.500000000000000,  0.514643830000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 51    coordinates: [  0.666666666666667,  0.500000000000000,  0.514643830000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.833333333333333,  0.514643830000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.833333333333333,  0.514643830000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.833333333333333,  0.514643830000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 55    coordinates: [  0.166666666666667,  0.166666666666667,  0.235356170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.166666666666667,  0.235356170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.833333333333333,  0.166666666666667,  0.235356170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.166666666666667,  0.500000000000000,  0.235356170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.235356170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.833333333333333,  0.500000000000000,  0.235356170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.166666666666667,  0.833333333333333,  0.235356170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.833333333333333,  0.235356170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.833333333333333,  0.833333333333333,  0.235356170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.166666666666667,  0.000000000000000,  0.485356170000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.485356170000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 66    coordinates: [  0.833333333333333,  0.000000000000000,  0.485356170000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 67    coordinates: [  0.166666666666667,  0.333333333333333,  0.485356170000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.333333333333333,  0.485356170000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 69    coordinates: [  0.833333333333333,  0.333333333333333,  0.485356170000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 70    coordinates: [  0.166666666666667,  0.666666666666667,  0.485356170000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 71    coordinates: [  0.500000000000000,  0.666666666666667,  0.485356170000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 72    coordinates: [  0.833333333333333,  0.666666666666667,  0.485356170000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 73    coordinates: [  0.166666666666667,  0.166666666666667,  0.764643830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 74    coordinates: [  0.500000000000000,  0.166666666666667,  0.764643830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 75    coordinates: [  0.833333333333333,  0.166666666666667,  0.764643830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 76    coordinates: [  0.166666666666667,  0.500000000000000,  0.764643830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.764643830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 78    coordinates: [  0.833333333333333,  0.500000000000000,  0.764643830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 79    coordinates: [  0.166666666666667,  0.833333333333333,  0.764643830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 80    coordinates: [  0.500000000000000,  0.833333333333333,  0.764643830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 81    coordinates: [  0.833333333333333,  0.833333333333333,  0.764643830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 82    coordinates: [  0.166666666666667,  0.000000000000000,  0.014643830000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 83    coordinates: [  0.500000000000000,  0.000000000000000,  0.014643830000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 84    coordinates: [  0.833333333333333,  0.000000000000000,  0.014643830000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 85    coordinates: [  0.166666666666667,  0.333333333333333,  0.014643830000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 86    coordinates: [  0.500000000000000,  0.333333333333333,  0.014643830000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 87    coordinates: [  0.833333333333333,  0.333333333333333,  0.014643830000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 88    coordinates: [  0.166666666666667,  0.666666666666667,  0.014643830000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 89    coordinates: [  0.500000000000000,  0.666666666666667,  0.014643830000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 90    coordinates: [  0.833333333333333,  0.666666666666667,  0.014643830000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.735356170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.735356170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.735356170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.735356170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.735356170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.735356170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.735356170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.735356170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.735356170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 100    coordinates: [  0.000000000000000,  0.166666666666667,  0.985356170000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 101    coordinates: [  0.333333333333333,  0.166666666666667,  0.985356170000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 102    coordinates: [  0.666666666666667,  0.166666666666667,  0.985356170000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 103    coordinates: [  0.000000000000000,  0.500000000000000,  0.985356170000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 104    coordinates: [  0.333333333333333,  0.500000000000000,  0.985356170000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 105    coordinates: [  0.666666666666667,  0.500000000000000,  0.985356170000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 106    coordinates: [  0.000000000000000,  0.833333333333333,  0.985356170000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 107    coordinates: [  0.333333333333333,  0.833333333333333,  0.985356170000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 108    coordinates: [  0.666666666666667,  0.833333333333333,  0.985356170000000 ]    mass: 15.999400    reduced_to: 64  - symbol: In # 109    coordinates: [  0.166666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 109  - symbol: In # 110    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 109  - symbol: In # 111    coordinates: [  0.833333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 109  - symbol: In # 112    coordinates: [  0.166666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 114.818000    reduced_to: 109  - symbol: In # 113    coordinates: [  0.500000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 114.818000    reduced_to: 109  - symbol: In # 114    coordinates: [  0.833333333333333,  0.333333333333333,  0.250000000000000 ]    mass: 114.818000    reduced_to: 109  - symbol: In # 115    coordinates: [  0.166666666666667,  0.666666666666667,  0.250000000000000 ]    mass: 114.818000    reduced_to: 109  - 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