# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5e567315-5f2d-44a6-b8a1-3f88cad004f7/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 Ba4PtO6 / R-3c (167) / materials id 8727](https://mdr.nims.go.jp/datasets/6d8404cf-9ea8-4518-9a5f-498e908a4a48)

## 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-3c"  number: 167  Hall_symbol: "-R 3 2\"c"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:  - [     5.104276653333337,     2.946955503333330,     4.226171556666662 ] # a  - [    -5.104276656666661,     2.946955503333330,     4.226171556666662 ] # b  - [     0.000000003333339,    -5.893911006666669,     4.226171556666662 ] # c  points:  - symbol: O  # 1    coordinates: [  0.770981670000000,  0.573832840000001,  0.437789940000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.573832840000000,  0.437789940000001,  0.770981670000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.437789940000000,  0.770981670000001,  0.573832840000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.062210060000000,  0.926167160000001,  0.729018330000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.926167160000000,  0.729018330000001,  0.062210060000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.729018330000000,  0.062210060000001,  0.926167160000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.229018330000000,  0.426167150000000,  0.562210060000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.426167150000000,  0.562210060000000,  0.229018330000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.562210060000000,  0.229018330000000,  0.426167150000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.937789940000000,  0.073832850000000,  0.270981680000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.270981680000000,  0.937789940000000,  0.073832850000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.073832850000000,  0.270981680000000,  0.937789940000000 ]    mass: 15.999400  - symbol: Ba # 13    coordinates: [  0.250000000000000,  0.250000010000003,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 14    coordinates: [  0.750000000000000,  0.750000010000001,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 15    coordinates: [  0.117593560000000,  0.749999990000000,  0.382406440000000 ]    mass: 137.327000  - symbol: Ba # 16    coordinates: [  0.750000000000000,  0.382406430000000,  0.117593560000000 ]    mass: 137.327000  - symbol: Ba # 17    coordinates: [  0.382406440000000,  0.117593550000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 18    coordinates: [  0.882406440000000,  0.250000000000001,  0.617593560000000 ]    mass: 137.327000  - symbol: Ba # 19    coordinates: [  0.250000000000000,  0.617593560000001,  0.882406440000000 ]    mass: 137.327000  - symbol: Ba # 20    coordinates: [  0.617593560000000,  0.882406440000001,  0.250000000000000 ]    mass: 137.327000  - symbol: Pt # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000  - symbol: Pt # 22    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [     0.097957072822496,     0.056555542369544,     0.078873592532586 ] # a*  - [    -0.097957072822496,     0.056555542258743,     0.078873592532587 ] # b*  - [    -0.000000000000000,    -0.113111084628287,     0.078873592532586 ] # c*unit_cell:  lattice:  - [    10.208553309999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.104276660000000,     8.840866510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.678514670000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.510113520000000,  0.823078210000000,  0.260868150000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.312964690000000,  0.489886480000000,  0.260868150000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.176921790000000,  0.687035310000000,  0.260868150000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.823078210000000,  0.510113520000000,  0.239131850000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.687035310000000,  0.176921790000000,  0.239131850000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.489886480000000,  0.312964690000000,  0.239131850000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.156553150000000,  0.510255120000000,  0.072465180000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.353701970000000,  0.843446850000000,  0.072465180000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.489744880000000,  0.646298030000000,  0.072465180000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.843588450000000,  0.823219810000000,  0.094201490000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.176780190000000,  0.020368640000000,  0.094201490000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.979631360000000,  0.156411550000000,  0.094201490000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.176780190000000,  0.156411550000000,  0.594201490000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.979631360000000,  0.823219810000000,  0.594201490000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.843588450000000,  0.020368640000000,  0.594201490000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.489744880000000,  0.843446850000000,  0.572465180000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.353701970000000,  0.510255120000000,  0.572465180000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.156553150000000,  0.646298030000000,  0.572465180000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.823219810000000,  0.843588450000000,  0.405798510000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.020368640000000,  0.176780190000000,  0.405798510000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.156411550000000,  0.979631360000000,  0.405798510000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.510255120000000,  0.156553150000000,  0.427534820000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.843446850000000,  0.353701970000000,  0.427534820000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.646298030000000,  0.489744880000000,  0.427534820000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.843446850000000,  0.489744880000000,  0.927534820000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.646298030000000,  0.156553150000000,  0.927534820000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.510255120000000,  0.353701970000000,  0.927534820000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.156411550000000,  0.176780190000000,  0.905798510000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.020368640000000,  0.843588450000000,  0.905798510000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.823219810000000,  0.979631360000000,  0.905798510000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.489886480000000,  0.176921790000000,  0.739131850000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.687035310000000,  0.510113520000000,  0.739131850000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.823078210000000,  0.312964690000000,  0.739131850000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.176921790000000,  0.489886480000000,  0.760868150000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.510113520000000,  0.687035310000000,  0.760868150000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.312964690000000,  0.823078210000000,  0.760868150000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Ba # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 137.327000    reduced_to: 38  - symbol: Ba # 39    coordinates: [  0.034260230000000,  0.700926890000000,  0.083333330000000 ]    mass: 137.327000    reduced_to: 39  - symbol: Ba # 40    coordinates: [  0.666666670000000,  0.965739770000000,  0.083333330000000 ]    mass: 137.327000    reduced_to: 40  - symbol: Ba # 41    coordinates: [  0.299073110000000,  0.333333330000000,  0.083333330000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 42    coordinates: [  0.632406440000000,  0.632406440000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 42  - symbol: Ba # 43    coordinates: [  0.000000000000000,  0.367593560000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 43  - symbol: Ba # 44    coordinates: [  0.367593560000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 44  - symbol: Ba # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 38  - symbol: Ba # 47    coordinates: [  0.700926890000000,  0.034260230000000,  0.416666670000000 ]    mass: 137.327000    reduced_to: 39  - symbol: Ba # 48    coordinates: [  0.333333330000000,  0.299073110000000,  0.416666670000000 ]    mass: 137.327000    reduced_to: 40  - symbol: Ba # 49    coordinates: [  0.965739770000000,  0.666666670000000,  0.416666670000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 50    coordinates: [  0.299073110000000,  0.965739770000000,  0.583333330000000 ]    mass: 137.327000    reduced_to: 42  - symbol: Ba # 51    coordinates: [  0.666666670000000,  0.700926890000000,  0.583333330000000 ]    mass: 137.327000    reduced_to: 43  - symbol: Ba # 52    coordinates: [  0.034260230000000,  0.333333330000000,  0.583333330000000 ]    mass: 137.327000    reduced_to: 44  - symbol: Ba # 53    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 54    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 137.327000    reduced_to: 38  - symbol: Ba # 55    coordinates: [  0.367593560000000,  0.367593560000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 39  - symbol: Ba # 56    coordinates: [  0.000000000000000,  0.632406440000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 40  - symbol: Ba # 57    coordinates: [  0.632406440000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 58    coordinates: [  0.965739770000000,  0.299073110000000,  0.916666670000000 ]    mass: 137.327000    reduced_to: 42  - symbol: Ba # 59    coordinates: [  0.333333330000000,  0.034260230000000,  0.916666670000000 ]    mass: 137.327000    reduced_to: 43  - symbol: Ba # 60    coordinates: [  0.700926890000000,  0.666666670000000,  0.916666670000000 ]    mass: 137.327000    reduced_to: 44  - symbol: Pt # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 62    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 62  - symbol: Pt # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 62  - symbol: Pt # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 66    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 62supercell:  lattice:  - [    10.208553309999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.104276660000000,     8.840866510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.678514670000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.510113520000000,  0.823078210000000,  0.260868150000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.312964690000000,  0.489886480000000,  0.260868150000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.176921790000000,  0.687035310000000,  0.260868150000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.823078210000000,  0.510113520000000,  0.239131850000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.687035310000000,  0.176921790000000,  0.239131850000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.489886480000000,  0.312964690000000,  0.239131850000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.156553150000000,  0.510255120000000,  0.072465180000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.353701970000000,  0.843446850000000,  0.072465180000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.489744880000000,  0.646298030000000,  0.072465180000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.843588450000000,  0.823219810000000,  0.094201490000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.176780190000000,  0.020368640000000,  0.094201490000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.979631360000000,  0.156411550000000,  0.094201490000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.176780190000000,  0.156411550000000,  0.594201490000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.979631360000000,  0.823219810000000,  0.594201490000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.843588450000000,  0.020368640000000,  0.594201490000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.489744880000000,  0.843446850000000,  0.572465180000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.353701970000000,  0.510255120000000,  0.572465180000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.156553150000000,  0.646298030000000,  0.572465180000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.823219810000000,  0.843588450000000,  0.405798510000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.020368640000000,  0.176780190000000,  0.405798510000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.156411550000000,  0.979631360000000,  0.405798510000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.510255120000000,  0.156553150000000,  0.427534820000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.843446850000000,  0.353701970000000,  0.427534820000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.646298030000000,  0.489744880000000,  0.427534820000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.843446850000000,  0.489744880000000,  0.927534820000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.646298030000000,  0.156553150000000,  0.927534820000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.510255120000000,  0.353701970000000,  0.927534820000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.156411550000000,  0.176780190000000,  0.905798510000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.020368640000000,  0.843588450000000,  0.905798510000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.823219810000000,  0.979631360000000,  0.905798510000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.489886480000000,  0.176921790000000,  0.739131850000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.687035310000000,  0.510113520000000,  0.739131850000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.823078210000000,  0.312964690000000,  0.739131850000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.176921790000000,  0.489886480000000,  0.760868150000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.510113520000000,  0.687035310000000,  0.760868150000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.312964690000000,  0.823078210000000,  0.760868150000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Ba # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 137.327000    reduced_to: 38  - 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symbol: Ba # 47    coordinates: [  0.700926890000000,  0.034260230000000,  0.416666670000000 ]    mass: 137.327000    reduced_to: 39  - symbol: Ba # 48    coordinates: [  0.333333330000000,  0.299073110000000,  0.416666670000000 ]    mass: 137.327000    reduced_to: 40  - symbol: Ba # 49    coordinates: [  0.965739770000000,  0.666666670000000,  0.416666670000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 50    coordinates: [  0.299073110000000,  0.965739770000000,  0.583333330000000 ]    mass: 137.327000    reduced_to: 42  - symbol: Ba # 51    coordinates: [  0.666666670000000,  0.700926890000000,  0.583333330000000 ]    mass: 137.327000    reduced_to: 43  - symbol: Ba # 52    coordinates: [  0.034260230000000,  0.333333330000000,  0.583333330000000 ]    mass: 137.327000    reduced_to: 44  - symbol: Ba # 53    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 54    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 137.327000    reduced_to: 38  - 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