# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8cd7765-bbb0-48ed-89ab-0a5b40d383e6/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 Te6Br2O11 / Cmcm (63) / materials id 29251](https://mdr.nims.go.jp/datasets/f6200e5a-6eed-471b-af7d-2d4c7575e5b6)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.812592035000000,    -3.422680635000000,     0.000000000000000 ] # a  - [     5.812592035000000,     3.422680635000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.539292350000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.940275020000000,  0.059724980000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.059724980000000,  0.940275020000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.193324670000000,  0.052612110000000,  0.905919160000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.806675330000000,  0.947387890000000,  0.405919160000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.947387890000000,  0.806675330000000,  0.594080840000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.052612110000000,  0.193324670000000,  0.094080840000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.806675330000000,  0.947387890000000,  0.094080840000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.193324670000000,  0.052612110000000,  0.594080840000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.052612110000000,  0.193324670000000,  0.405919160000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.947387890000000,  0.806675330000000,  0.905919160000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.512481150000000,  0.179878190000000,  0.962221280000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.487518850000000,  0.820121810000000,  0.462221280000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.820121810000000,  0.487518850000000,  0.537778720000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.179878190000000,  0.512481150000000,  0.037778720000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.487518850000000,  0.820121810000000,  0.037778720000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.512481150000000,  0.179878190000000,  0.537778720000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.417145790000000,  0.582854210000000,  0.887997690000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.582854210000000,  0.417145790000000,  0.387997690000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.417145790000000,  0.582854210000000,  0.612002310000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.582854210000000,  0.417145790000000,  0.112002310000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.820121810000000,  0.487518850000000,  0.962221280000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.179878190000000,  0.512481150000000,  0.462221280000000 ]    mass: 15.999400  - symbol: Br # 23    coordinates: [  0.490160200000000,  0.851899580000000,  0.250000000000000 ]    mass: 79.904000  - symbol: Br # 24    coordinates: [  0.509839800000000,  0.148100420000000,  0.750000000000000 ]    mass: 79.904000  - symbol: Br # 25    coordinates: [  0.148100420000000,  0.509839800000000,  0.250000000000000 ]    mass: 79.904000  - symbol: Br # 26    coordinates: [  0.851899580000000,  0.490160200000000,  0.750000000000000 ]    mass: 79.904000  - symbol: Te # 27    coordinates: [  0.085653580000000,  0.914346420000000,  0.140252130000000 ]    mass: 127.600000  - symbol: Te # 28    coordinates: [  0.914346420000000,  0.085653580000000,  0.640252130000000 ]    mass: 127.600000  - symbol: Te # 29    coordinates: [  0.085653580000000,  0.914346420000000,  0.359747870000000 ]    mass: 127.600000  - symbol: Te # 30    coordinates: [  0.914346420000000,  0.085653580000000,  0.859747870000000 ]    mass: 127.600000  - symbol: Te # 31    coordinates: [  0.524025600000000,  0.797234120000000,  0.913976160000000 ]    mass: 127.600000  - symbol: Te # 32    coordinates: [  0.475974400000000,  0.202765880000000,  0.413976160000000 ]    mass: 127.600000  - symbol: Te # 33    coordinates: [  0.202765880000000,  0.475974400000000,  0.586023840000000 ]    mass: 127.600000  - symbol: Te # 34    coordinates: [  0.797234120000000,  0.524025600000000,  0.086023840000000 ]    mass: 127.600000  - symbol: Te # 35    coordinates: [  0.475974400000000,  0.202765880000000,  0.086023840000000 ]    mass: 127.600000  - symbol: Te # 36    coordinates: [  0.524025600000000,  0.797234120000000,  0.586023840000000 ]    mass: 127.600000  - symbol: Te # 37    coordinates: [  0.797234120000000,  0.524025600000000,  0.413976160000000 ]    mass: 127.600000  - symbol: Te # 38    coordinates: [  0.202765880000000,  0.475974400000000,  0.913976160000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.086020143335244,    -0.146084327847316,     0.000000000000000 ] # a*  - [     0.086020143335244,     0.146084327847316,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.064352994813178 ] # c*unit_cell:  lattice:  - [    11.625184070000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.845361270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.539292350000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.059724980000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.940275020000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.622968390000000,  0.429643720000000,  0.905919160000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.377031610000000,  0.570356280000000,  0.405919160000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.377031610000000,  0.429643720000000,  0.594080840000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.622968390000000,  0.570356280000000,  0.094080840000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.377031610000000,  0.570356280000000,  0.094080840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.622968390000000,  0.429643720000000,  0.594080840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.622968390000000,  0.570356280000000,  0.405919160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.377031610000000,  0.429643720000000,  0.905919160000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.846179670000000,  0.333698520000000,  0.962221280000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.153820330000000,  0.666301480000000,  0.462221280000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.153820330000000,  0.333698520000000,  0.537778720000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.846179670000000,  0.666301480000000,  0.037778720000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.153820330000000,  0.666301480000000,  0.037778720000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.846179670000000,  0.333698520000000,  0.537778720000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.582854210000000,  0.887997690000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.417145790000000,  0.387997690000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.582854210000000,  0.612002310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.417145790000000,  0.112002310000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.153820330000000,  0.333698520000000,  0.962221280000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.846179670000000,  0.666301480000000,  0.462221280000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.559724980000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.440275020000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 25    coordinates: [  0.122968390000000,  0.929643720000000,  0.905919160000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 26    coordinates: [  0.877031610000000,  0.070356280000000,  0.405919160000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 27    coordinates: [  0.877031610000000,  0.929643720000000,  0.594080840000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 28    coordinates: [  0.122968390000000,  0.070356280000000,  0.094080840000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 29    coordinates: [  0.877031610000000,  0.070356280000000,  0.094080840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 30    coordinates: [  0.122968390000000,  0.929643720000000,  0.594080840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 31    coordinates: [  0.122968390000000,  0.070356280000000,  0.405919160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 32    coordinates: [  0.877031610000000,  0.929643720000000,  0.905919160000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.346179670000000,  0.833698520000000,  0.962221280000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 34    coordinates: [  0.653820330000000,  0.166301480000000,  0.462221280000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 35    coordinates: [  0.653820330000000,  0.833698520000000,  0.537778720000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 36    coordinates: [  0.346179670000000,  0.166301480000000,  0.037778720000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 37    coordinates: [  0.653820330000000,  0.166301480000000,  0.037778720000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 38    coordinates: [  0.346179670000000,  0.833698520000000,  0.537778720000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.082854210000000,  0.887997690000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.917145790000000,  0.387997690000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.082854210000000,  0.612002310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.917145790000000,  0.112002310000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 43    coordinates: [  0.653820330000000,  0.833698520000000,  0.962221280000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 44    coordinates: [  0.346179670000000,  0.166301480000000,  0.462221280000000 ]    mass: 15.999400    reduced_to: 22  - symbol: Br # 45    coordinates: [  0.171029890000000,  0.680869690000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 46    coordinates: [  0.828970110000000,  0.319130310000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 46  - symbol: Br # 47    coordinates: [  0.828970110000000,  0.680869690000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 47  - symbol: Br # 48    coordinates: [  0.171029890000000,  0.319130310000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 48  - symbol: Br # 49    coordinates: [  0.671029890000000,  0.180869690000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 50    coordinates: [  0.328970110000000,  0.819130310000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 46  - symbol: Br # 51    coordinates: [  0.328970110000000,  0.180869690000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 47  - symbol: Br # 52    coordinates: [  0.671029890000000,  0.819130310000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 48  - symbol: Te # 53    coordinates: [  0.000000000000000,  0.914346420000000,  0.140252130000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 54    coordinates: [  0.000000000000000,  0.085653580000000,  0.640252130000000 ]    mass: 127.600000    reduced_to: 54  - symbol: Te # 55    coordinates: [  0.000000000000000,  0.914346420000000,  0.359747870000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 56    coordinates: [  0.000000000000000,  0.085653580000000,  0.859747870000000 ]    mass: 127.600000    reduced_to: 56  - symbol: Te # 57    coordinates: [  0.160629860000000,  0.636604260000000,  0.913976160000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 58    coordinates: [  0.839370140000000,  0.363395740000000,  0.413976160000000 ]    mass: 127.600000    reduced_to: 58  - symbol: Te # 59    coordinates: [  0.839370140000000,  0.636604260000000,  0.586023840000000 ]    mass: 127.600000    reduced_to: 59  - symbol: Te # 60    coordinates: [  0.160629860000000,  0.363395740000000,  0.086023840000000 ]    mass: 127.600000    reduced_to: 60  - symbol: Te # 61    coordinates: [  0.839370140000000,  0.363395740000000,  0.086023840000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 62    coordinates: [  0.160629860000000,  0.636604260000000,  0.586023840000000 ]    mass: 127.600000    reduced_to: 62  - symbol: Te # 63    coordinates: [  0.160629860000000,  0.363395740000000,  0.413976160000000 ]    mass: 127.600000    reduced_to: 63  - symbol: Te # 64    coordinates: [  0.839370140000000,  0.636604260000000,  0.913976160000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 65    coordinates: [  0.500000000000000,  0.414346420000000,  0.140252130000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 66    coordinates: [  0.500000000000000,  0.585653580000000,  0.640252130000000 ]    mass: 127.600000    reduced_to: 54  - symbol: Te # 67    coordinates: [  0.500000000000000,  0.414346420000000,  0.359747870000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 68    coordinates: [  0.500000000000000,  0.585653580000000,  0.859747870000000 ]    mass: 127.600000    reduced_to: 56  - symbol: Te # 69    coordinates: [  0.660629860000000,  0.136604260000000,  0.913976160000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 70    coordinates: [  0.339370140000000,  0.863395740000000,  0.413976160000000 ]    mass: 127.600000    reduced_to: 58  - symbol: Te # 71    coordinates: [  0.339370140000000,  0.136604260000000,  0.586023840000000 ]    mass: 127.600000    reduced_to: 59  - symbol: Te # 72    coordinates: [  0.660629860000000,  0.863395740000000,  0.086023840000000 ]    mass: 127.600000    reduced_to: 60  - symbol: Te # 73    coordinates: [  0.339370140000000,  0.863395740000000,  0.086023840000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 74    coordinates: [  0.660629860000000,  0.136604260000000,  0.586023840000000 ]    mass: 127.600000    reduced_to: 62  - symbol: Te # 75    coordinates: [  0.660629860000000,  0.863395740000000,  0.413976160000000 ]    mass: 127.600000    reduced_to: 63  - symbol: Te # 76    coordinates: [  0.339370140000000,  0.136604260000000,  0.913976160000000 ]    mass: 127.600000    reduced_to: 64supercell:  lattice:  - [    11.625184070000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.845361270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.539292350000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.059724980000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.940275020000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.622968390000000,  0.429643720000000,  0.905919160000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.377031610000000,  0.570356280000000,  0.405919160000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.377031610000000,  0.429643720000000,  0.594080840000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.622968390000000,  0.570356280000000,  0.094080840000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.377031610000000,  0.570356280000000,  0.094080840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.622968390000000,  0.429643720000000,  0.594080840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.622968390000000,  0.570356280000000,  0.405919160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.377031610000000,  0.429643720000000,  0.905919160000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.846179670000000,  0.333698520000000,  0.962221280000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.153820330000000,  0.666301480000000,  0.462221280000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.153820330000000,  0.333698520000000,  0.537778720000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.846179670000000,  0.666301480000000,  0.037778720000000 ]    mass: 15.999400    reduced_to: 14  - 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