# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6d9988e9-b16d-44e7-9528-2173d2971b73/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 In2O3 / Ia-3 (206) / materials id 22598](https://mdr.nims.go.jp/datasets/ba77068e-8570-4900-a847-cca3f4d58b27)

## 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: "Ia-3"  number: 206  Hall_symbol: "-I 2b 2c 3"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:  - [    -5.085865460000000,     5.085865460000000,     5.085865460000000 ] # a  - [     5.085865460000000,    -5.085865460000000,     5.085865460000000 ] # b  - [     5.085865460000000,     5.085865460000000,    -5.085865460000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.463310660000000,  0.735473600000000,  0.007850340000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.272376740000000,  0.764526400000000,  0.227837060000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.227623260000000,  0.455460320000000,  0.492149660000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.272162940000000,  0.036689340000000,  0.044539680000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.044539680000000,  0.272162940000000,  0.036689340000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.735473600000000,  0.007850340000000,  0.463310660000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.227837060000000,  0.272376740000000,  0.764526400000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.455460320000000,  0.492149660000000,  0.227623260000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.007850340000000,  0.463310660000000,  0.735473600000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.764526400000000,  0.227837060000000,  0.272376740000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.492149660000000,  0.227623260000000,  0.455460320000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.036689340000000,  0.044539680000000,  0.272162940000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.536689340000000,  0.264526400000000,  0.992149660000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.727623260000000,  0.235473600000000,  0.772162940000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.772376740000000,  0.544539680000000,  0.507850340000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.727837060000000,  0.963310660000000,  0.955460320000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.963310660000000,  0.955460320000000,  0.727837060000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.507850340000000,  0.772376740000000,  0.544539680000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.235473600000000,  0.772162940000000,  0.727623260000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.992149660000000,  0.536689340000000,  0.264526400000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.544539680000000,  0.507850340000000,  0.772376740000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.772162940000000,  0.727623260000000,  0.235473600000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.264526400000000,  0.992149660000000,  0.536689340000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.955460320000000,  0.727837060000000,  0.963310660000000 ]    mass: 15.999400  - symbol: In # 25    coordinates: [  0.250000000000000,  0.034041330000000,  0.784041330000000 ]    mass: 114.818000  - symbol: In # 26    coordinates: [  0.465958670000000,  0.715958670000000,  0.750000000000000 ]    mass: 114.818000  - symbol: In # 27    coordinates: [  0.715958670000000,  0.750000000000000,  0.465958670000000 ]    mass: 114.818000  - symbol: In # 28    coordinates: [  0.034041330000000,  0.784041330000000,  0.250000000000000 ]    mass: 114.818000  - symbol: In # 29    coordinates: [  0.784041330000000,  0.250000000000000,  0.034041330000000 ]    mass: 114.818000  - symbol: In # 30    coordinates: [  0.750000000000000,  0.465958670000000,  0.715958670000000 ]    mass: 114.818000  - symbol: In # 31    coordinates: [  0.750000000000000,  0.965958670000000,  0.215958670000000 ]    mass: 114.818000  - symbol: In # 32    coordinates: [  0.534041330000000,  0.284041330000000,  0.250000000000000 ]    mass: 114.818000  - symbol: In # 33    coordinates: [  0.284041330000000,  0.250000000000000,  0.534041330000000 ]    mass: 114.818000  - symbol: In # 34    coordinates: [  0.965958670000000,  0.215958670000000,  0.750000000000000 ]    mass: 114.818000  - symbol: In # 35    coordinates: [  0.215958670000000,  0.750000000000000,  0.965958670000000 ]    mass: 114.818000  - symbol: In # 36    coordinates: [  0.250000000000000,  0.534041330000000,  0.284041330000000 ]    mass: 114.818000  - symbol: In # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.098311684399139,     0.098311684399139 ] # a*  - [     0.098311684399139,     0.000000000000000,     0.098311684399139 ] # b*  - [     0.098311684399139,     0.098311684399139,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.171730920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.171730920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.171730920000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.140006640000000,  0.867843700000000,  0.595466960000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.359993360000000,  0.867843700000000,  0.404533040000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.859993360000000,  0.632156300000000,  0.595466960000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.404533040000000,  0.640006640000000,  0.632156300000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.632156300000000,  0.404533040000000,  0.640006640000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.867843700000000,  0.595466960000000,  0.140006640000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.404533040000000,  0.359993360000000,  0.867843700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.632156300000000,  0.595466960000000,  0.859993360000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.595466960000000,  0.140006640000000,  0.867843700000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.867843700000000,  0.404533040000000,  0.359993360000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.595466960000000,  0.859993360000000,  0.632156300000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.640006640000000,  0.632156300000000,  0.404533040000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.859993360000000,  0.132156300000000,  0.404533040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.640006640000000,  0.132156300000000,  0.595466960000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.140006640000000,  0.367843700000000,  0.404533040000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.595466960000000,  0.359993360000000,  0.367843700000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.359993360000000,  0.367843700000000,  0.595466960000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.404533040000000,  0.140006640000000,  0.367843700000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.132156300000000,  0.595466960000000,  0.640006640000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.404533040000000,  0.859993360000000,  0.132156300000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.367843700000000,  0.404533040000000,  0.140006640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.595466960000000,  0.640006640000000,  0.132156300000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.132156300000000,  0.404533040000000,  0.859993360000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.367843700000000,  0.595466960000000,  0.359993360000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.640006640000000,  0.367843700000000,  0.095466960000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.859993360000000,  0.367843700000000,  0.904533040000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.359993360000000,  0.132156300000000,  0.095466960000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.904533040000000,  0.140006640000000,  0.132156300000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.132156300000000,  0.904533040000000,  0.140006640000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.367843700000000,  0.095466960000000,  0.640006640000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.904533040000000,  0.859993360000000,  0.367843700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.132156300000000,  0.095466960000000,  0.359993360000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.095466960000000,  0.640006640000000,  0.367843700000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.367843700000000,  0.904533040000000,  0.859993360000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.095466960000000,  0.359993360000000,  0.132156300000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.140006640000000,  0.132156300000000,  0.904533040000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.359993360000000,  0.632156300000000,  0.904533040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.140006640000000,  0.632156300000000,  0.095466960000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.640006640000000,  0.867843700000000,  0.904533040000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.095466960000000,  0.859993360000000,  0.867843700000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.859993360000000,  0.867843700000000,  0.095466960000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.904533040000000,  0.640006640000000,  0.867843700000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.632156300000000,  0.095466960000000,  0.140006640000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.904533040000000,  0.359993360000000,  0.632156300000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.867843700000000,  0.904533040000000,  0.640006640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.095466960000000,  0.140006640000000,  0.632156300000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.632156300000000,  0.904533040000000,  0.359993360000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.867843700000000,  0.095466960000000,  0.859993360000000 ]    mass: 15.999400    reduced_to: 24  - symbol: In # 49    coordinates: [  0.284041330000000,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 49  - symbol: In # 50    coordinates: [  0.000000000000000,  0.750000000000000,  0.715958670000000 ]    mass: 114.818000    reduced_to: 50  - symbol: In # 51    coordinates: [  0.750000000000000,  0.715958670000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 51  - symbol: In # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.284041330000000 ]    mass: 114.818000    reduced_to: 52  - symbol: In # 53    coordinates: [  0.750000000000000,  0.284041330000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 53  - symbol: In # 54    coordinates: [  0.715958670000000,  0.000000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 54  - symbol: In # 55    coordinates: [  0.715958670000000,  0.500000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 55  - symbol: In # 56    coordinates: [  0.000000000000000,  0.250000000000000,  0.284041330000000 ]    mass: 114.818000    reduced_to: 56  - symbol: In # 57    coordinates: [  0.250000000000000,  0.284041330000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 57  - symbol: In # 58    coordinates: [  0.500000000000000,  0.250000000000000,  0.715958670000000 ]    mass: 114.818000    reduced_to: 58  - symbol: In # 59    coordinates: [  0.250000000000000,  0.715958670000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 59  - symbol: In # 60    coordinates: [  0.284041330000000,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 60  - symbol: In # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 61  - symbol: In # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 62  - symbol: In # 63    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 63  - symbol: In # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 64  - symbol: In # 65    coordinates: [  0.784041330000000,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 49  - symbol: In # 66    coordinates: [  0.500000000000000,  0.250000000000000,  0.215958670000000 ]    mass: 114.818000    reduced_to: 50  - symbol: In # 67    coordinates: [  0.250000000000000,  0.215958670000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 51  - symbol: In # 68    coordinates: [  0.000000000000000,  0.250000000000000,  0.784041330000000 ]    mass: 114.818000    reduced_to: 52  - symbol: In # 69    coordinates: [  0.250000000000000,  0.784041330000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 53  - symbol: In # 70    coordinates: [  0.215958670000000,  0.500000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 54  - symbol: In # 71    coordinates: [  0.215958670000000,  0.000000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 55  - symbol: In # 72    coordinates: [  0.500000000000000,  0.750000000000000,  0.784041330000000 ]    mass: 114.818000    reduced_to: 56  - symbol: In # 73    coordinates: [  0.750000000000000,  0.784041330000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 57  - symbol: In # 74    coordinates: [  0.000000000000000,  0.750000000000000,  0.215958670000000 ]    mass: 114.818000    reduced_to: 58  - symbol: In # 75    coordinates: [  0.750000000000000,  0.215958670000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 59  - symbol: In # 76    coordinates: [  0.784041330000000,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 60  - symbol: In # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 61  - symbol: In # 78    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 62  - symbol: In # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 63  - symbol: In # 80    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 64supercell:  lattice:  - [    10.171730920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.171730920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.171730920000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.140006640000000,  0.867843700000000,  0.595466960000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.359993360000000,  0.867843700000000,  0.404533040000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.859993360000000,  0.632156300000000,  0.595466960000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.404533040000000,  0.640006640000000,  0.632156300000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.632156300000000,  0.404533040000000,  0.640006640000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.867843700000000,  0.595466960000000,  0.140006640000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.404533040000000,  0.359993360000000,  0.867843700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.632156300000000,  0.595466960000000,  0.859993360000000 ]    mass: 15.999400    reduced_to: 8  - 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