# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9fe6aff7-de15-4622-979b-cc08d6bc6831/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 MgTi2O5 / Cmcm (63) / materials id 28232](https://mdr.nims.go.jp/datasets/b9196492-8419-4ba0-9647-98e02ed55c76)

## 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:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.865604410000000,    -4.863866260000000,     0.000000000000000 ] # a  - [     1.865604410000000,     4.863866260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.006214510000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.686510780000000,  0.313489220000000,  0.561766320000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.313489220000000,  0.686510780000000,  0.438233680000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.313489220000000,  0.686510780000000,  0.061766320000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.686510780000000,  0.313489220000000,  0.938233680000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.953426870000000,  0.046573130000000,  0.613225710000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.046573130000000,  0.953426870000000,  0.386774290000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.215462680000000,  0.784537320000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.784537320000000,  0.215462680000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.953426870000000,  0.046573130000000,  0.886774290000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.046573130000000,  0.953426870000000,  0.113225710000000 ]    mass: 15.999400  - symbol: Mg # 11    coordinates: [  0.802956120000000,  0.197043880000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 12    coordinates: [  0.197043880000000,  0.802956120000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Ti # 13    coordinates: [  0.133036980000000,  0.866963020000000,  0.566495320000000 ]    mass: 47.867000  - symbol: Ti # 14    coordinates: [  0.866963020000000,  0.133036980000000,  0.433504680000000 ]    mass: 47.867000  - symbol: Ti # 15    coordinates: [  0.133036980000000,  0.866963020000000,  0.933504680000000 ]    mass: 47.867000  - symbol: Ti # 16    coordinates: [  0.866963020000000,  0.133036980000000,  0.066495320000000 ]    mass: 47.867000  reciprocal_lattice: # without 2pi  - [     0.268009658060360,    -0.102798879178064,     0.000000000000000 ] # a*  - [     0.268009658060360,     0.102798879178064,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.099937893496149 ] # c*unit_cell:  lattice:  - [     3.731208820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.727732520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.006214510000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.813489220000000,  0.561766320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.686510780000000,  0.438233680000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.686510780000000,  0.061766320000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.813489220000000,  0.938233680000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.546573130000000,  0.613225710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.953426870000000,  0.386774290000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.784537320000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.715462680000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.546573130000000,  0.886774290000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.953426870000000,  0.113225710000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.313489220000000,  0.561766320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.186510780000000,  0.438233680000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.186510780000000,  0.061766320000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.313489220000000,  0.938233680000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.046573130000000,  0.613225710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.453426870000000,  0.386774290000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.284537320000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.215462680000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.046573130000000,  0.886774290000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.453426870000000,  0.113225710000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Mg # 21    coordinates: [  0.500000000000000,  0.697043880000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 21  - symbol: Mg # 22    coordinates: [  0.000000000000000,  0.802956120000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 22  - symbol: Mg # 23    coordinates: [  0.000000000000000,  0.197043880000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 21  - symbol: Mg # 24    coordinates: [  0.500000000000000,  0.302956120000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 22  - symbol: Ti # 25    coordinates: [  0.000000000000000,  0.866963020000000,  0.566495320000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 26    coordinates: [  0.500000000000000,  0.633036980000000,  0.433504680000000 ]    mass: 47.867000    reduced_to: 26  - symbol: Ti # 27    coordinates: [  0.000000000000000,  0.866963020000000,  0.933504680000000 ]    mass: 47.867000    reduced_to: 27  - symbol: Ti # 28    coordinates: [  0.500000000000000,  0.633036980000000,  0.066495320000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 29    coordinates: [  0.500000000000000,  0.366963020000000,  0.566495320000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 30    coordinates: [  0.000000000000000,  0.133036980000000,  0.433504680000000 ]    mass: 47.867000    reduced_to: 26  - symbol: Ti # 31    coordinates: [  0.500000000000000,  0.366963020000000,  0.933504680000000 ]    mass: 47.867000    reduced_to: 27  - symbol: Ti # 32    coordinates: [  0.000000000000000,  0.133036980000000,  0.066495320000000 ]    mass: 47.867000    reduced_to: 28supercell:  lattice:  - [    11.193626460000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.727732520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.006214510000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.166666666666667,  0.813489220000000,  0.561766320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.813489220000000,  0.561766320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.833333333333333,  0.813489220000000,  0.561766320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.686510780000000,  0.438233680000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.686510780000000,  0.438233680000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.686510780000000,  0.438233680000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.686510780000000,  0.061766320000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.686510780000000,  0.061766320000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.686510780000000,  0.061766320000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.166666666666667,  0.813489220000000,  0.938233680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.813489220000000,  0.938233680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.833333333333333,  0.813489220000000,  0.938233680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.166666666666667,  0.546573130000000,  0.613225710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.546573130000000,  0.613225710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.833333333333333,  0.546573130000000,  0.613225710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.953426870000000,  0.386774290000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.953426870000000,  0.386774290000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.953426870000000,  0.386774290000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.784537320000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.333333333333333,  0.784537320000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.666666666666667,  0.784537320000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.166666666666667,  0.715462680000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.715462680000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 24    coordinates: [  0.833333333333333,  0.715462680000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 25    coordinates: [  0.166666666666667,  0.546573130000000,  0.886774290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.546573130000000,  0.886774290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.833333333333333,  0.546573130000000,  0.886774290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.953426870000000,  0.113225710000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.333333333333333,  0.953426870000000,  0.113225710000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 30    coordinates: [  0.666666666666667,  0.953426870000000,  0.113225710000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.313489220000000,  0.561766320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 32    coordinates: [  0.333333333333333,  0.313489220000000,  0.561766320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 33    coordinates: [  0.666666666666667,  0.313489220000000,  0.561766320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.166666666666667,  0.186510780000000,  0.438233680000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.186510780000000,  0.438233680000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 36    coordinates: [  0.833333333333333,  0.186510780000000,  0.438233680000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 37    coordinates: [  0.166666666666667,  0.186510780000000,  0.061766320000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.186510780000000,  0.061766320000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 39    coordinates: [  0.833333333333333,  0.186510780000000,  0.061766320000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.313489220000000,  0.938233680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.313489220000000,  0.938233680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.313489220000000,  0.938233680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.046573130000000,  0.613225710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.046573130000000,  0.613225710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.046573130000000,  0.613225710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.166666666666667,  0.453426870000000,  0.386774290000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.453426870000000,  0.386774290000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 48    coordinates: [  0.833333333333333,  0.453426870000000,  0.386774290000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 49    coordinates: [  0.166666666666667,  0.284537320000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.284537320000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 51    coordinates: [  0.833333333333333,  0.284537320000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.215462680000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.215462680000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.215462680000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.046573130000000,  0.886774290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 56    coordinates: [  0.333333333333333,  0.046573130000000,  0.886774290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 57    coordinates: [  0.666666666666667,  0.046573130000000,  0.886774290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 58    coordinates: [  0.166666666666667,  0.453426870000000,  0.113225710000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.453426870000000,  0.113225710000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 60    coordinates: [  0.833333333333333,  0.453426870000000,  0.113225710000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Mg # 61    coordinates: [  0.166666666666667,  0.697043880000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 62    coordinates: [  0.500000000000000,  0.697043880000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 63    coordinates: [  0.833333333333333,  0.697043880000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 64    coordinates: [  0.000000000000000,  0.802956120000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Mg # 65    coordinates: [  0.333333333333333,  0.802956120000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Mg # 66    coordinates: [  0.666666666666667,  0.802956120000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Mg # 67    coordinates: [  0.000000000000000,  0.197043880000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 68    coordinates: [  0.333333333333333,  0.197043880000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 69    coordinates: [  0.666666666666667,  0.197043880000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 70    coordinates: [  0.166666666666667,  0.302956120000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Mg # 71    coordinates: [  0.500000000000000,  0.302956120000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Mg # 72    coordinates: [  0.833333333333333,  0.302956120000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 64  - symbol: Ti # 73    coordinates: [  0.000000000000000,  0.866963020000000,  0.566495320000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 74    coordinates: [  0.333333333333333,  0.866963020000000,  0.566495320000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 75    coordinates: [  0.666666666666667,  0.866963020000000,  0.566495320000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 76    coordinates: [  0.166666666666667,  0.633036980000000,  0.433504680000000 ]    mass: 47.867000    reduced_to: 76  - symbol: Ti # 77    coordinates: [  0.500000000000000,  0.633036980000000,  0.433504680000000 ]    mass: 47.867000    reduced_to: 76  - 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