# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/df0f25fc-779b-41fe-b718-c230033f12f3/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 Na3Ir(NO2)6 / R-3m (166) / materials id 22102](https://mdr.nims.go.jp/datasets/bed834c1-7c45-4131-9c56-77ae5cbbdc8d)

## 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-3m"  number: 166  Hall_symbol: "-R 3 2\""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:  - [     3.973982053333337,     2.294379609999998,     4.956776493333328 ] # a  - [    -3.973982056666663,     2.294379609999998,     4.956776493333328 ] # b  - [     0.000000003333337,    -4.588759220000002,     4.956776493333328 ] # c  points:  - symbol: N  # 1    coordinates: [  0.798918860000000,  0.174216840000001,  0.798918860000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.798918860000000,  0.798918890000001,  0.174216810000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.174216810000000,  0.798918890000000,  0.798918860000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.825783190000000,  0.201081130000000,  0.201081140000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.201081140000000,  0.825783180000000,  0.201081140000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.201081140000000,  0.201081130000000,  0.825783190000000 ]    mass: 14.006700  - symbol: O  # 7    coordinates: [  0.911866720000000,  0.283113630000000,  0.283113600000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.088133290000000,  0.716886370000000,  0.716886410000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.716886410000000,  0.716886370000000,  0.088133290000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.716886410000000,  0.088133250000000,  0.716886410000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.241696650000000,  0.626195140000000,  0.241696650000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.241696650000000,  0.241696640000000,  0.626195150000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.626195150000000,  0.241696640000000,  0.241696650000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.373804850000000,  0.758303350000001,  0.758303350000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.758303350000000,  0.373804850000001,  0.758303350000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.758303350000000,  0.758303350000001,  0.373804850000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.283113600000000,  0.911866750000001,  0.283113600000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.283113600000000,  0.283113630000000,  0.911866720000000 ]    mass: 15.999400  - symbol: Na # 19    coordinates: [  0.734247830000000,  0.734247840000001,  0.734247830000000 ]    mass: 22.989769  - symbol: Na # 20    coordinates: [  0.265752160000000,  0.265752170000003,  0.265752160000000 ]    mass: 22.989769  - symbol: Na # 21    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Ir # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 192.217000  reciprocal_lattice: # without 2pi  - [     0.125818383948390,     0.072641277907959,     0.067248005590257 ] # a*  - [    -0.125818383948390,     0.072641277725167,     0.067248005590257 ] # b*  - [    -0.000000000000000,    -0.145282555633125,     0.067248005590257 ] # c*unit_cell:  lattice:  - [     7.947964110000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.973982060000000,     6.883138830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.870329480000001 ] # c  points:  - symbol: N  # 1    coordinates: [  0.541567340000000,  0.458432660000000,  0.257351520000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.541567340000000,  0.083134710000000,  0.257351520000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.916865290000000,  0.458432660000000,  0.257351520000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.749801370000000,  0.874900680000000,  0.075981820000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.125099320000000,  0.874900680000000,  0.075981820000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.125099320000000,  0.250198630000000,  0.075981820000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.208234010000000,  0.791765990000000,  0.590684850000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 8    coordinates: [  0.208234010000000,  0.416468040000000,  0.590684850000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 9    coordinates: [  0.583531960000000,  0.791765990000000,  0.590684850000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 10    coordinates: [  0.416468040000000,  0.208234010000000,  0.409315150000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 11    coordinates: [  0.791765990000000,  0.208234010000000,  0.409315150000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 12    coordinates: [  0.791765990000000,  0.583531960000000,  0.409315150000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 13    coordinates: [  0.874900680000000,  0.125099320000000,  0.924018180000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 14    coordinates: [  0.874900680000000,  0.749801370000000,  0.924018180000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 15    coordinates: [  0.250198630000000,  0.125099320000000,  0.924018180000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 16    coordinates: [  0.083134710000000,  0.541567340000000,  0.742648480000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 17    coordinates: [  0.458432660000000,  0.541567340000000,  0.742648480000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 18    coordinates: [  0.458432660000000,  0.916865290000000,  0.742648480000000 ]    mass: 14.006700    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.752502070000000,  0.876251050000000,  0.159364650000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.914164600000000,  0.457082280000000,  0.173968690000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.542917720000000,  0.085835400000000,  0.173968690000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.542917720000000,  0.457082280000000,  0.173968690000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.205167170000000,  0.794832830000000,  0.036529480000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.205167170000000,  0.410334330000000,  0.036529480000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.589665670000000,  0.794832830000000,  0.036529480000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.077001000000000,  0.538500500000000,  0.296803850000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.461499500000000,  0.538500500000000,  0.296803850000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.461499500000000,  0.922999000000000,  0.296803850000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.123748950000000,  0.876251050000000,  0.159364650000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.123748950000000,  0.247497930000000,  0.159364650000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.419168740000000,  0.209584390000000,  0.492697980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.580831260000000,  0.790415610000000,  0.507302020000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.209584390000000,  0.419168740000000,  0.507302020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.209584390000000,  0.790415610000000,  0.507302020000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.871833830000000,  0.128166170000000,  0.369862820000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.871833830000000,  0.743667670000000,  0.369862820000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.256332330000000,  0.128166170000000,  0.369862820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.743667670000000,  0.871833830000000,  0.630137180000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.128166170000000,  0.871833830000000,  0.630137180000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.128166170000000,  0.256332330000000,  0.630137180000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.790415610000000,  0.209584390000000,  0.492697980000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.790415610000000,  0.580831260000000,  0.492697980000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.085835400000000,  0.542917720000000,  0.826031310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.247497930000000,  0.123748950000000,  0.840635350000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.876251050000000,  0.752502070000000,  0.840635350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.876251050000000,  0.123748950000000,  0.840635350000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.538500500000000,  0.461499500000000,  0.703196150000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.538500500000000,  0.077001000000000,  0.703196150000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.922999000000000,  0.461499500000000,  0.703196150000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.410334330000000,  0.205167170000000,  0.963470520000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.794832830000000,  0.205167170000000,  0.963470520000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.794832830000000,  0.589665670000000,  0.963470520000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.457082280000000,  0.542917720000000,  0.826031310000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.457082280000000,  0.914164600000000,  0.826031310000000 ]    mass: 15.999400    reduced_to: 30  - symbol: Na # 55    coordinates: [  0.333333330000000,  0.666666670000000,  0.400914500000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.333333330000000,  0.666666670000000,  0.932418830000000 ]    mass: 22.989769    reduced_to: 56  - symbol: Na # 57    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.734247840000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.265752160000000 ]    mass: 22.989769    reduced_to: 56  - symbol: Na # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 61    coordinates: [  0.666666670000000,  0.333333330000000,  0.067581170000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 62    coordinates: [  0.666666670000000,  0.333333330000000,  0.599085500000000 ]    mass: 22.989769    reduced_to: 56  - symbol: Na # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Ir # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 192.217000    reduced_to: 64  - symbol: Ir # 65    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 192.217000    reduced_to: 64  - symbol: Ir # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 192.217000    reduced_to: 64supercell:  lattice:  - [     7.947964110000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.973982060000000,     6.883138830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.870329480000001 ] # c  points:  - symbol: N  # 1    coordinates: [  0.541567340000000,  0.458432660000000,  0.257351520000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.541567340000000,  0.083134710000000,  0.257351520000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.916865290000000,  0.458432660000000,  0.257351520000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.749801370000000,  0.874900680000000,  0.075981820000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.125099320000000,  0.874900680000000,  0.075981820000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.125099320000000,  0.250198630000000,  0.075981820000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.208234010000000,  0.791765990000000,  0.590684850000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 8    coordinates: [  0.208234010000000,  0.416468040000000,  0.590684850000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 9    coordinates: [  0.583531960000000,  0.791765990000000,  0.590684850000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 10    coordinates: [  0.416468040000000,  0.208234010000000,  0.409315150000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 11    coordinates: [  0.791765990000000,  0.208234010000000,  0.409315150000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 12    coordinates: [  0.791765990000000,  0.583531960000000,  0.409315150000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 13    coordinates: [  0.874900680000000,  0.125099320000000,  0.924018180000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 14    coordinates: [  0.874900680000000,  0.749801370000000,  0.924018180000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 15    coordinates: [  0.250198630000000,  0.125099320000000,  0.924018180000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 16    coordinates: [  0.083134710000000,  0.541567340000000,  0.742648480000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 17    coordinates: [  0.458432660000000,  0.541567340000000,  0.742648480000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 18    coordinates: [  0.458432660000000,  0.916865290000000,  0.742648480000000 ]    mass: 14.006700    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.752502070000000,  0.876251050000000,  0.159364650000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.914164600000000,  0.457082280000000,  0.173968690000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.542917720000000,  0.085835400000000,  0.173968690000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.542917720000000,  0.457082280000000,  0.173968690000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.205167170000000,  0.794832830000000,  0.036529480000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.205167170000000,  0.410334330000000,  0.036529480000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.589665670000000,  0.794832830000000,  0.036529480000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.077001000000000,  0.538500500000000,  0.296803850000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.461499500000000,  0.538500500000000,  0.296803850000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.461499500000000,  0.922999000000000,  0.296803850000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.123748950000000,  0.876251050000000,  0.159364650000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.123748950000000,  0.247497930000000,  0.159364650000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.419168740000000,  0.209584390000000,  0.492697980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.580831260000000,  0.790415610000000,  0.507302020000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.209584390000000,  0.419168740000000,  0.507302020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.209584390000000,  0.790415610000000,  0.507302020000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.871833830000000,  0.128166170000000,  0.369862820000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.871833830000000,  0.743667670000000,  0.369862820000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.256332330000000,  0.128166170000000,  0.369862820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.743667670000000,  0.871833830000000,  0.630137180000000 ]    mass: 15.999400    reduced_to: 26  - 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