# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d6075a5e-8370-4218-9df9-680df5bcc5b0/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 Mg2Te3O8 / C2/c (15) / materials id 769077](https://mdr.nims.go.jp/datasets/c0f7a8c8-a480-445a-a88c-32af72e8d718)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"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,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.286644480000000,    -2.619724955000000,     0.010563730000000 ] # a  - [     6.286644480000000,     2.619724955000000,     0.010563730000000 ] # b  - [    -1.697610520000000,     0.000000000000000,    11.401653960000001 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.576609500000000,  0.958029780000000,  0.147350140000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.958029780000000,  0.576609500000000,  0.647350140000000 ]    mass: 24.305000  - symbol: Mg # 3    coordinates: [  0.041970220000000,  0.423390500000000,  0.352649860000000 ]    mass: 24.305000  - symbol: Mg # 4    coordinates: [  0.423390500000000,  0.041970220000000,  0.852649860000000 ]    mass: 24.305000  - symbol: Te # 5    coordinates: [  0.944779170000000,  0.324784410000000,  0.054166000000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.324784410000000,  0.944779170000000,  0.554166000000000 ]    mass: 127.600000  - symbol: Te # 7    coordinates: [  0.164946310000000,  0.835053690000000,  0.250000000000000 ]    mass: 127.600000  - symbol: Te # 8    coordinates: [  0.835053690000000,  0.164946310000000,  0.750000000000000 ]    mass: 127.600000  - symbol: Te # 9    coordinates: [  0.675215590000000,  0.055220830000000,  0.445834000000000 ]    mass: 127.600000  - symbol: Te # 10    coordinates: [  0.055220830000000,  0.675215590000000,  0.945834000000000 ]    mass: 127.600000  - symbol: O  # 11    coordinates: [  0.858450820000000,  0.980543860000000,  0.143595470000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.980543860000000,  0.858450820000000,  0.643595470000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.725275500000000,  0.744819620000000,  0.473156230000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.841289460000000,  0.553950080000000,  0.193242770000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.744819620000000,  0.725275500000000,  0.973156230000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.553950080000000,  0.841289460000000,  0.693242770000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.250426870000000,  0.978116230000000,  0.135107680000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.978116230000000,  0.250426870000000,  0.635107680000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.021883770000000,  0.749573130000000,  0.364892320000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.749573130000000,  0.021883770000000,  0.864892320000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.446049920000000,  0.158710540000000,  0.306757230000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.255180380000000,  0.274724500000000,  0.026843770000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.158710540000000,  0.446049920000000,  0.806757230000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.274724500000000,  0.255180380000000,  0.526843770000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.019456140000000,  0.141549180000000,  0.356404530000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.141549180000000,  0.019456140000000,  0.856404530000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.079513791223557,    -0.190859730921638,     0.011838935731583 ] # a*  - [     0.079513791223557,     0.190859730921638,     0.011838935731583 ] # b*  - [    -0.000147340416524,     0.000000000000000,     0.087684635656044 ] # c*unit_cell:  lattice:  - [    12.573288959999999,     0.000000000000000,     0.021127460000000 ] # a  - [     0.000000000000000,     5.239449910000000,     0.000000000000000 ] # b  - [    -1.697610520000000,     0.000000000000000,    11.401653960000001 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.267319640000000,  0.690710140000000,  0.147350140000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.267319640000000,  0.309289860000000,  0.647350140000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.232680360000000,  0.190710140000000,  0.352649860000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.232680360000000,  0.809289860000000,  0.852649860000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.767319640000000,  0.190710140000000,  0.147350140000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 6    coordinates: [  0.767319640000000,  0.809289860000000,  0.647350140000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 7    coordinates: [  0.732680360000000,  0.690710140000000,  0.352649860000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 8    coordinates: [  0.732680360000000,  0.309289860000000,  0.852649860000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Te # 9    coordinates: [  0.134781790000000,  0.190002620000000,  0.054166000000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.134781790000000,  0.809997380000000,  0.554166000000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 11    coordinates: [  0.000000000000000,  0.835053690000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 12    coordinates: [  0.000000000000000,  0.164946310000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 13    coordinates: [  0.365218210000000,  0.690002620000000,  0.445834000000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 14    coordinates: [  0.365218210000000,  0.309997380000000,  0.945834000000000 ]    mass: 127.600000    reduced_to: 14  - symbol: Te # 15    coordinates: [  0.634781790000000,  0.690002620000000,  0.054166000000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 16    coordinates: [  0.634781790000000,  0.309997380000000,  0.554166000000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 17    coordinates: [  0.500000000000000,  0.335053690000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 18    coordinates: [  0.500000000000000,  0.664946310000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 19    coordinates: [  0.865218210000000,  0.190002620000000,  0.445834000000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 20    coordinates: [  0.865218210000000,  0.809997380000000,  0.945834000000000 ]    mass: 127.600000    reduced_to: 14  - symbol: O  # 21    coordinates: [  0.419497340000000,  0.561046520000000,  0.143595470000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.419497340000000,  0.438953480000000,  0.643595470000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.235047560000000,  0.509772060000000,  0.473156230000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.197619770000000,  0.356330310000000,  0.193242770000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.235047560000000,  0.490227940000000,  0.973156230000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.197619770000000,  0.643669690000000,  0.693242770000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.114271550000000,  0.863844680000000,  0.135107680000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.114271550000000,  0.136155320000000,  0.635107680000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.385728450000000,  0.363844680000000,  0.364892320000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.385728450000000,  0.636155320000000,  0.864892320000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.302380230000000,  0.856330310000000,  0.306757230000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.264952440000000,  0.009772060000000,  0.026843770000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.302380230000000,  0.143669690000000,  0.806757230000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.264952440000000,  0.990227940000000,  0.526843770000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.080502660000000,  0.061046520000000,  0.356404530000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.080502660000000,  0.938953480000000,  0.856404530000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.919497340000000,  0.061046520000000,  0.143595470000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 38    coordinates: [  0.919497340000000,  0.938953480000000,  0.643595470000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 39    coordinates: [  0.735047560000000,  0.009772060000000,  0.473156230000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 40    coordinates: [  0.697619770000000,  0.856330310000000,  0.193242770000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 41    coordinates: [  0.735047560000000,  0.990227940000000,  0.973156230000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.697619770000000,  0.143669690000000,  0.693242770000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.614271550000000,  0.363844680000000,  0.135107680000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.614271550000000,  0.636155320000000,  0.635107680000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.885728450000000,  0.863844680000000,  0.364892320000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.885728450000000,  0.136155320000000,  0.864892320000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.802380230000000,  0.356330310000000,  0.306757230000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.764952440000000,  0.509772060000000,  0.026843770000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.802380230000000,  0.643669690000000,  0.806757230000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 50    coordinates: [  0.764952440000000,  0.490227940000000,  0.526843770000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 51    coordinates: [  0.580502660000000,  0.561046520000000,  0.356404530000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 52    coordinates: [  0.580502660000000,  0.438953480000000,  0.856404530000000 ]    mass: 15.999400    reduced_to: 36supercell:  lattice:  - [    12.573288959999999,     0.000000000000000,     0.021127460000000 ] # a  - [     0.000000000000000,    10.478899820000001,     0.000000000000000 ] # b  - [    -1.697610520000000,     0.000000000000000,    11.401653960000001 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.267319640000000,  0.345355070000000,  0.147350140000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.267319640000000,  0.845355070000000,  0.147350140000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 3    coordinates: [  0.267319640000000,  0.154644930000000,  0.647350140000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.267319640000000,  0.654644930000000,  0.647350140000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 5    coordinates: [  0.232680360000000,  0.095355070000000,  0.352649860000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.232680360000000,  0.595355070000000,  0.352649860000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 7    coordinates: [  0.232680360000000,  0.404644930000000,  0.852649860000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 8    coordinates: [  0.232680360000000,  0.904644930000000,  0.852649860000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 9    coordinates: [  0.767319640000000,  0.095355070000000,  0.147350140000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 10    coordinates: [  0.767319640000000,  0.595355070000000,  0.147350140000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 11    coordinates: [  0.767319640000000,  0.404644930000000,  0.647350140000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 12    coordinates: [  0.767319640000000,  0.904644930000000,  0.647350140000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 13    coordinates: [  0.732680360000000,  0.345355070000000,  0.352649860000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 14    coordinates: [  0.732680360000000,  0.845355070000000,  0.352649860000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 15    coordinates: [  0.732680360000000,  0.154644930000000,  0.852649860000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 16    coordinates: [  0.732680360000000,  0.654644930000000,  0.852649860000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Te # 17    coordinates: [  0.134781790000000,  0.095001310000000,  0.054166000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.134781790000000,  0.595001310000000,  0.054166000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 19    coordinates: [  0.134781790000000,  0.404998690000000,  0.554166000000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.134781790000000,  0.904998690000000,  0.554166000000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 21    coordinates: [  0.000000000000000,  0.417526845000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.000000000000000,  0.917526845000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 23    coordinates: [  0.000000000000000,  0.082473155000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.000000000000000,  0.582473155000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 25    coordinates: [  0.365218210000000,  0.345001310000000,  0.445834000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.365218210000000,  0.845001310000000,  0.445834000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 27    coordinates: [  0.365218210000000,  0.154998690000000,  0.945834000000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 28    coordinates: [  0.365218210000000,  0.654998690000000,  0.945834000000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 29    coordinates: [  0.634781790000000,  0.345001310000000,  0.054166000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 30    coordinates: [  0.634781790000000,  0.845001310000000,  0.054166000000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 31    coordinates: [  0.634781790000000,  0.154998690000000,  0.554166000000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 32    coordinates: [  0.634781790000000,  0.654998690000000,  0.554166000000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 33    coordinates: [  0.500000000000000,  0.167526845000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 34    coordinates: [  0.500000000000000,  0.667526845000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 35    coordinates: [  0.500000000000000,  0.332473155000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 36    coordinates: [  0.500000000000000,  0.832473155000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 37    coordinates: [  0.865218210000000,  0.095001310000000,  0.445834000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 38    coordinates: [  0.865218210000000,  0.595001310000000,  0.445834000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 39    coordinates: [  0.865218210000000,  0.404998690000000,  0.945834000000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 40    coordinates: [  0.865218210000000,  0.904998690000000,  0.945834000000000 ]    mass: 127.600000    reduced_to: 27  - symbol: O  # 41    coordinates: [  0.419497340000000,  0.280523260000000,  0.143595470000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.419497340000000,  0.780523260000000,  0.143595470000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.419497340000000,  0.219476740000000,  0.643595470000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.419497340000000,  0.719476740000000,  0.643595470000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.235047560000000,  0.254886030000000,  0.473156230000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.235047560000000,  0.754886030000000,  0.473156230000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.197619770000000,  0.178165155000000,  0.193242770000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.197619770000000,  0.678165155000000,  0.193242770000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.235047560000000,  0.245113970000000,  0.973156230000000 ]    mass: 15.999400    reduced_to: 49  - 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