# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ee29833-74d1-42de-ad65-fecdfaa2b5d7/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 Mg3TeO6 / R-3 (148) / materials id 3118](https://mdr.nims.go.jp/datasets/c1858bec-f77a-4197-b5ac-6d77df8fc12f)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.310928686666671,     2.488915836666664,     3.455729696666663 ] # a  - [    -4.310928683333329,     2.488915836666664,     3.455729696666663 ] # b  - [    -0.000000003333330,    -4.977831673333336,     3.455729696666663 ] # c  points:  - symbol: O  # 1    coordinates: [  0.544351850000000,  0.197380440000001,  0.409396540000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.197380430000000,  0.409396550000001,  0.544351850000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.409396540000000,  0.544351860000001,  0.197380430000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.455648150000000,  0.802619560000002,  0.590603460000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.802619570000000,  0.590603450000002,  0.455648150000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.590603460000000,  0.455648140000002,  0.802619570000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.074820360000000,  0.697987680000002,  0.929691930000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.697987670000000,  0.929691940000002,  0.074820360000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.070308070000000,  0.925179630000001,  0.302012330000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.302012330000000,  0.070308060000001,  0.925179640000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.925179640000000,  0.302012320000001,  0.070308070000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.929691930000000,  0.074820370000002,  0.697987670000000 ]    mass: 15.999400  - symbol: Mg # 13    coordinates: [  0.751614210000000,  0.935586860000002,  0.445821490000000 ]    mass: 24.305000  - symbol: Mg # 14    coordinates: [  0.445821490000000,  0.751614210000002,  0.935586860000000 ]    mass: 24.305000  - symbol: Mg # 15    coordinates: [  0.064413140000000,  0.554178510000001,  0.248385790000000 ]    mass: 24.305000  - symbol: Mg # 16    coordinates: [  0.554178510000000,  0.248385790000001,  0.064413140000000 ]    mass: 24.305000  - symbol: Mg # 17    coordinates: [  0.248385790000000,  0.064413140000001,  0.554178510000000 ]    mass: 24.305000  - symbol: Mg # 18    coordinates: [  0.935586860000000,  0.445821490000002,  0.751614210000000 ]    mass: 24.305000  - symbol: Te # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000  - symbol: Te # 20    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.115984289357364,     0.066963560606602,     0.096458161543960 ] # a*  - [    -0.115984289357364,     0.066963560761936,     0.096458161543960 ] # b*  - [    -0.000000000000000,    -0.133927121368538,     0.096458161543960 ] # c*unit_cell:  lattice:  - [     8.621857370000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.310928680000000,     7.466747510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.367189090000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.160642240000000,  0.974313070000000,  0.383709610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.813670820000000,  0.839357760000000,  0.383709610000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.025686930000000,  0.186329180000000,  0.383709610000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.839357760000000,  0.025686930000000,  0.616290390000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.186329180000000,  0.160642240000000,  0.616290390000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.974313070000000,  0.813670820000000,  0.616290390000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.507320370000000,  0.637808060000000,  0.567499990000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.130487680000000,  0.492679630000000,  0.567499990000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.637808060000000,  0.130487680000000,  0.432500010000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.869512320000000,  0.507320370000000,  0.432500010000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.492679630000000,  0.362191940000000,  0.432500010000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.362191940000000,  0.869512320000000,  0.567499990000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.827308910000000,  0.307646400000000,  0.717042950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.480337490000000,  0.172691090000000,  0.717042950000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.692353600000000,  0.519662510000000,  0.717042950000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.506024420000000,  0.359020270000000,  0.949623720000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.852995840000000,  0.493975580000000,  0.949623720000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.640979730000000,  0.147004160000000,  0.949623720000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.173987040000000,  0.971141390000000,  0.900833320000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.797154350000000,  0.826012960000000,  0.900833320000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.304474720000000,  0.463821020000000,  0.765833350000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.536178980000000,  0.840653700000000,  0.765833350000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.159346300000000,  0.695525280000000,  0.765833350000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.028858610000000,  0.202845650000000,  0.900833320000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.493975580000000,  0.640979730000000,  0.050376280000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.147004160000000,  0.506024420000000,  0.050376280000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.359020270000000,  0.852995840000000,  0.050376280000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.172691090000000,  0.692353600000000,  0.282957050000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.519662510000000,  0.827308910000000,  0.282957050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.307646400000000,  0.480337490000000,  0.282957050000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.840653700000000,  0.304474720000000,  0.234166650000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.463821020000000,  0.159346300000000,  0.234166650000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.971141390000000,  0.797154350000000,  0.099166680000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.202845650000000,  0.173987040000000,  0.099166680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.826012960000000,  0.028858610000000,  0.099166680000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.695525280000000,  0.536178980000000,  0.234166650000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Mg # 37    coordinates: [  0.040606690000000,  0.265186030000000,  0.711007520000000 ]    mass: 24.305000    reduced_to: 37  - symbol: Mg # 38    coordinates: [  0.734813970000000,  0.775420660000000,  0.711007520000000 ]    mass: 24.305000    reduced_to: 38  - symbol: Mg # 39    coordinates: [  0.775420660000000,  0.040606690000000,  0.288992480000000 ]    mass: 24.305000    reduced_to: 39  - symbol: Mg # 40    coordinates: [  0.265186030000000,  0.224579340000000,  0.288992480000000 ]    mass: 24.305000    reduced_to: 40  - symbol: Mg # 41    coordinates: [  0.959393310000000,  0.734813970000000,  0.288992480000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 42    coordinates: [  0.224579340000000,  0.959393310000000,  0.711007520000000 ]    mass: 24.305000    reduced_to: 42  - symbol: Mg # 43    coordinates: [  0.707273350000000,  0.598519360000000,  0.044340850000000 ]    mass: 24.305000    reduced_to: 37  - symbol: Mg # 44    coordinates: [  0.401480640000000,  0.108753990000000,  0.044340850000000 ]    mass: 24.305000    reduced_to: 38  - symbol: Mg # 45    coordinates: [  0.442087320000000,  0.373940020000000,  0.622325810000000 ]    mass: 24.305000    reduced_to: 39  - symbol: Mg # 46    coordinates: [  0.931852700000000,  0.557912680000000,  0.622325810000000 ]    mass: 24.305000    reduced_to: 40  - symbol: Mg # 47    coordinates: [  0.626059980000000,  0.068147300000000,  0.622325810000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 48    coordinates: [  0.891246010000000,  0.292726650000000,  0.044340850000000 ]    mass: 24.305000    reduced_to: 42  - symbol: Mg # 49    coordinates: [  0.373940020000000,  0.931852700000000,  0.377674190000000 ]    mass: 24.305000    reduced_to: 37  - symbol: Mg # 50    coordinates: [  0.068147300000000,  0.442087320000000,  0.377674190000000 ]    mass: 24.305000    reduced_to: 38  - symbol: Mg # 51    coordinates: [  0.108753990000000,  0.707273350000000,  0.955659150000000 ]    mass: 24.305000    reduced_to: 39  - symbol: Mg # 52    coordinates: [  0.598519360000000,  0.891246010000000,  0.955659150000000 ]    mass: 24.305000    reduced_to: 40  - symbol: Mg # 53    coordinates: [  0.292726650000000,  0.401480640000000,  0.955659150000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 54    coordinates: [  0.557912680000000,  0.626059980000000,  0.377674190000000 ]    mass: 24.305000    reduced_to: 42  - symbol: Te # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 56  - symbol: Te # 57    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 58    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 127.600000    reduced_to: 56  - symbol: Te # 59    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 60    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 127.600000    reduced_to: 56supercell:  lattice:  - [     8.621857370000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.310928680000000,     7.466747510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.367189090000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.160642240000000,  0.974313070000000,  0.383709610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.813670820000000,  0.839357760000000,  0.383709610000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.025686930000000,  0.186329180000000,  0.383709610000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.839357760000000,  0.025686930000000,  0.616290390000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.186329180000000,  0.160642240000000,  0.616290390000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.974313070000000,  0.813670820000000,  0.616290390000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.507320370000000,  0.637808060000000,  0.567499990000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.130487680000000,  0.492679630000000,  0.567499990000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.637808060000000,  0.130487680000000,  0.432500010000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.869512320000000,  0.507320370000000,  0.432500010000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.492679630000000,  0.362191940000000,  0.432500010000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.362191940000000,  0.869512320000000,  0.567499990000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.827308910000000,  0.307646400000000,  0.717042950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.480337490000000,  0.172691090000000,  0.717042950000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.692353600000000,  0.519662510000000,  0.717042950000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.506024420000000,  0.359020270000000,  0.949623720000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.852995840000000,  0.493975580000000,  0.949623720000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.640979730000000,  0.147004160000000,  0.949623720000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.173987040000000,  0.971141390000000,  0.900833320000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.797154350000000,  0.826012960000000,  0.900833320000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.304474720000000,  0.463821020000000,  0.765833350000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.536178980000000,  0.840653700000000,  0.765833350000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.159346300000000,  0.695525280000000,  0.765833350000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.028858610000000,  0.202845650000000,  0.900833320000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.493975580000000,  0.640979730000000,  0.050376280000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.147004160000000,  0.506024420000000,  0.050376280000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.359020270000000,  0.852995840000000,  0.050376280000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.172691090000000,  0.692353600000000,  0.282957050000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.519662510000000,  0.827308910000000,  0.282957050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.307646400000000,  0.480337490000000,  0.282957050000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.840653700000000,  0.304474720000000,  0.234166650000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.463821020000000,  0.159346300000000,  0.234166650000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.971141390000000,  0.797154350000000,  0.099166680000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.202845650000000,  0.173987040000000,  0.099166680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.826012960000000,  0.028858610000000,  0.099166680000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.695525280000000,  0.536178980000000,  0.234166650000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Mg # 37    coordinates: [  0.040606690000000,  0.265186030000000,  0.711007520000000 ]    mass: 24.305000    reduced_to: 37  - symbol: Mg # 38    coordinates: [  0.734813970000000,  0.775420660000000,  0.711007520000000 ]    mass: 24.305000    reduced_to: 38  - symbol: Mg # 39    coordinates: [  0.775420660000000,  0.040606690000000,  0.288992480000000 ]    mass: 24.305000    reduced_to: 39  - symbol: Mg # 40    coordinates: [  0.265186030000000,  0.224579340000000,  0.288992480000000 ]    mass: 24.305000    reduced_to: 40  - symbol: Mg # 41    coordinates: [  0.959393310000000,  0.734813970000000,  0.288992480000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 42    coordinates: [  0.224579340000000,  0.959393310000000,  0.711007520000000 ]    mass: 24.305000    reduced_to: 42  - symbol: Mg # 43    coordinates: [  0.707273350000000,  0.598519360000000,  0.044340850000000 ]    mass: 24.305000    reduced_to: 37  - symbol: Mg # 44    coordinates: [  0.401480640000000,  0.108753990000000,  0.044340850000000 ]    mass: 24.305000    reduced_to: 38  - symbol: Mg # 45    coordinates: [  0.442087320000000,  0.373940020000000,  0.622325810000000 ]    mass: 24.305000    reduced_to: 39  - symbol: Mg # 46    coordinates: [  0.931852700000000,  0.557912680000000,  0.622325810000000 ]    mass: 24.305000    reduced_to: 40  - symbol: Mg # 47    coordinates: [  0.626059980000000,  0.068147300000000,  0.622325810000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 48    coordinates: [  0.891246010000000,  0.292726650000000,  0.044340850000000 ]    mass: 24.305000    reduced_to: 42  - symbol: Mg # 49    coordinates: [  0.373940020000000,  0.931852700000000,  0.377674190000000 ]    mass: 24.305000    reduced_to: 37  - symbol: Mg # 50    coordinates: [  0.068147300000000,  0.442087320000000,  0.377674190000000 ]    mass: 24.305000    reduced_to: 38  - symbol: Mg # 51    coordinates: [  0.108753990000000,  0.707273350000000,  0.955659150000000 ]    mass: 24.305000    reduced_to: 39  - symbol: Mg # 52    coordinates: [  0.598519360000000,  0.891246010000000,  0.955659150000000 ]    mass: 24.305000    reduced_to: 40  - symbol: Mg # 53    coordinates: [  0.292726650000000,  0.401480640000000,  0.955659150000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 54    coordinates: [  0.557912680000000,  0.626059980000000,  0.377674190000000 ]    mass: 24.305000    reduced_to: 42  - symbol: Te # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 56  - symbol: Te # 57    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 58    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 127.600000    reduced_to: 56  - symbol: Te # 59    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 60    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 127.600000    reduced_to: 56displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2220082300000000,  0.0220832200000000,  0.0731700900000000 ]  - 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