# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a35cf567-bdac-421a-82e3-cac7cb4bcd48/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 Rb2TiO3 / Cmce (64) / materials id 5403](https://mdr.nims.go.jp/datasets/e5587a6c-21cd-426d-8d07-58f07bcdc8e1)

## 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: "Cmce"  number: 64  Hall_symbol: "-C 2bc 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:  - [     3.004725120000000,    -5.970782655000000,     0.000000000000000 ] # a  - [     3.004725120000000,     5.970782655000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.339795310000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.974457060000000,  0.525542940000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.525542940000000,  0.974457060000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.025542940000000,  0.474457060000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.474457060000000,  0.025542940000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.399398370000000,  0.600601630000000,  0.863014510000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.600601630000000,  0.399398370000000,  0.136985490000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.100601630000000,  0.899398370000000,  0.363014510000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.668336830000000,  0.331663170000000,  0.562287700000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.168336830000000,  0.831663170000000,  0.937712300000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.831663170000000,  0.168336830000000,  0.062287700000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.331663170000000,  0.668336830000000,  0.437712300000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.899398370000000,  0.100601630000000,  0.636985490000000 ]    mass: 15.999400  - symbol: Ti # 13    coordinates: [  0.755439010000000,  0.244560990000000,  0.669934260000000 ]    mass: 47.867000  - symbol: Ti # 14    coordinates: [  0.744560990000000,  0.255439010000000,  0.169934260000000 ]    mass: 47.867000  - symbol: Ti # 15    coordinates: [  0.244560990000000,  0.755439010000000,  0.330065740000000 ]    mass: 47.867000  - symbol: Ti # 16    coordinates: [  0.255439010000000,  0.744560990000000,  0.830065740000000 ]    mass: 47.867000  - symbol: Rb # 17    coordinates: [  0.367482910000000,  0.632517090000000,  0.074133410000000 ]    mass: 85.467800  - symbol: Rb # 18    coordinates: [  0.867482910000000,  0.132517090000000,  0.425866590000000 ]    mass: 85.467800  - symbol: Rb # 19    coordinates: [  0.132517090000000,  0.867482910000000,  0.574133410000000 ]    mass: 85.467800  - symbol: Rb # 20    coordinates: [  0.632517090000000,  0.367482910000000,  0.925866590000000 ]    mass: 85.467800  - symbol: Rb # 21    coordinates: [  0.442291170000000,  0.557708830000000,  0.637028110000000 ]    mass: 85.467800  - symbol: Rb # 22    coordinates: [  0.557708830000000,  0.442291170000000,  0.362971890000000 ]    mass: 85.467800  - symbol: Rb # 23    coordinates: [  0.057708830000000,  0.942291170000000,  0.137028110000000 ]    mass: 85.467800  - symbol: Rb # 24    coordinates: [  0.942291170000000,  0.057708830000000,  0.862971890000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.166404572808311,    -0.083741115510425,     0.000000000000000 ] # a*  - [     0.166404572808311,     0.083741115510425,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.074963668989011 ] # c*unit_cell:  lattice:  - [     6.009450240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.941565310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.339795310000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.750000000000000,  0.775542940000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.250000000000000,  0.724457060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.750000000000000,  0.724457060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.250000000000000,  0.775542940000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.600601630000000,  0.863014510000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.899398370000000,  0.136985490000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.899398370000000,  0.363014510000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.831663170000000,  0.562287700000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.831663170000000,  0.937712300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.668336830000000,  0.062287700000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.668336830000000,  0.437712300000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.600601630000000,  0.636985490000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.250000000000000,  0.275542940000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.750000000000000,  0.224457060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.250000000000000,  0.224457060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.275542940000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.100601630000000,  0.863014510000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.399398370000000,  0.136985490000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.399398370000000,  0.363014510000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.331663170000000,  0.562287700000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.331663170000000,  0.937712300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.168336830000000,  0.062287700000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.168336830000000,  0.437712300000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.100601630000000,  0.636985490000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Ti # 25    coordinates: [  0.500000000000000,  0.744560990000000,  0.669934260000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 26    coordinates: [  0.500000000000000,  0.755439010000000,  0.169934260000000 ]    mass: 47.867000    reduced_to: 26  - symbol: Ti # 27    coordinates: [  0.000000000000000,  0.755439010000000,  0.330065740000000 ]    mass: 47.867000    reduced_to: 27  - symbol: Ti # 28    coordinates: [  0.000000000000000,  0.744560990000000,  0.830065740000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 29    coordinates: [  0.000000000000000,  0.244560990000000,  0.669934260000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 30    coordinates: [  0.000000000000000,  0.255439010000000,  0.169934260000000 ]    mass: 47.867000    reduced_to: 26  - symbol: Ti # 31    coordinates: [  0.500000000000000,  0.255439010000000,  0.330065740000000 ]    mass: 47.867000    reduced_to: 27  - symbol: Ti # 32    coordinates: [  0.500000000000000,  0.244560990000000,  0.830065740000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Rb # 33    coordinates: [  0.000000000000000,  0.632517090000000,  0.074133410000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 34    coordinates: [  0.500000000000000,  0.632517090000000,  0.425866590000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 35    coordinates: [  0.000000000000000,  0.867482910000000,  0.574133410000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 36    coordinates: [  0.500000000000000,  0.867482910000000,  0.925866590000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Rb # 37    coordinates: [  0.000000000000000,  0.557708830000000,  0.637028110000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 38    coordinates: [  0.500000000000000,  0.942291170000000,  0.362971890000000 ]    mass: 85.467800    reduced_to: 38  - symbol: Rb # 39    coordinates: [  0.000000000000000,  0.942291170000000,  0.137028110000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 40    coordinates: [  0.500000000000000,  0.557708830000000,  0.862971890000000 ]    mass: 85.467800    reduced_to: 40  - symbol: Rb # 41    coordinates: [  0.500000000000000,  0.132517090000000,  0.074133410000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 42    coordinates: [  0.000000000000000,  0.132517090000000,  0.425866590000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 43    coordinates: [  0.500000000000000,  0.367482910000000,  0.574133410000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 44    coordinates: [  0.000000000000000,  0.367482910000000,  0.925866590000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Rb # 45    coordinates: [  0.500000000000000,  0.057708830000000,  0.637028110000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 46    coordinates: [  0.000000000000000,  0.442291170000000,  0.362971890000000 ]    mass: 85.467800    reduced_to: 38  - symbol: Rb # 47    coordinates: [  0.500000000000000,  0.442291170000000,  0.137028110000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 48    coordinates: [  0.000000000000000,  0.057708830000000,  0.862971890000000 ]    mass: 85.467800    reduced_to: 40supercell:  lattice:  - [    12.018900479999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.941565310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.339795310000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.375000000000000,  0.775542940000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.875000000000000,  0.775542940000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.125000000000000,  0.724457060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.625000000000000,  0.724457060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.375000000000000,  0.724457060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.875000000000000,  0.724457060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.125000000000000,  0.775542940000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.625000000000000,  0.775542940000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.600601630000000,  0.863014510000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.600601630000000,  0.863014510000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.899398370000000,  0.136985490000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.750000000000000,  0.899398370000000,  0.136985490000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.899398370000000,  0.363014510000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.899398370000000,  0.363014510000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.250000000000000,  0.831663170000000,  0.562287700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.831663170000000,  0.562287700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.831663170000000,  0.937712300000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.831663170000000,  0.937712300000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.250000000000000,  0.668336830000000,  0.062287700000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.750000000000000,  0.668336830000000,  0.062287700000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.668336830000000,  0.437712300000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.668336830000000,  0.437712300000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.250000000000000,  0.600601630000000,  0.636985490000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.750000000000000,  0.600601630000000,  0.636985490000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.125000000000000,  0.275542940000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.625000000000000,  0.275542940000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.375000000000000,  0.224457060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.875000000000000,  0.224457060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.125000000000000,  0.224457060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.625000000000000,  0.224457060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.375000000000000,  0.275542940000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.875000000000000,  0.275542940000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.250000000000000,  0.100601630000000,  0.863014510000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.750000000000000,  0.100601630000000,  0.863014510000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.399398370000000,  0.136985490000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.399398370000000,  0.136985490000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.250000000000000,  0.399398370000000,  0.363014510000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.750000000000000,  0.399398370000000,  0.363014510000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.331663170000000,  0.562287700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.331663170000000,  0.562287700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.250000000000000,  0.331663170000000,  0.937712300000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.750000000000000,  0.331663170000000,  0.937712300000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.168336830000000,  0.062287700000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.168336830000000,  0.062287700000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.250000000000000,  0.168336830000000,  0.437712300000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.750000000000000,  0.168336830000000,  0.437712300000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.100601630000000,  0.636985490000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.100601630000000,  0.636985490000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Ti # 49    coordinates: [  0.250000000000000,  0.744560990000000,  0.669934260000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 50    coordinates: [  0.750000000000000,  0.744560990000000,  0.669934260000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 51    coordinates: [  0.250000000000000,  0.755439010000000,  0.169934260000000 ]    mass: 47.867000    reduced_to: 51  - symbol: Ti # 52    coordinates: [  0.750000000000000,  0.755439010000000,  0.169934260000000 ]    mass: 47.867000    reduced_to: 51  - symbol: Ti # 53    coordinates: [  0.000000000000000,  0.755439010000000,  0.330065740000000 ]    mass: 47.867000    reduced_to: 53  - symbol: Ti # 54    coordinates: [  0.500000000000000,  0.755439010000000,  0.330065740000000 ]    mass: 47.867000    reduced_to: 53  - 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