# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e37c57ea-a00e-4925-b50d-d6ef6fb4b5c4/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 NaLa2RuO6 / P2_1/c (14) / materials id 6389](https://mdr.nims.go.jp/datasets/220041b6-39dc-4365-9bb5-14b4ecf83554)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.510887000000000,     0.000000000000000,    -0.001087200000000 ] # a  - [     0.000000000000000,     5.935952880000000,     0.000000000000000 ] # b  - [    -5.424908920000000,     0.000000000000000,     7.950306420000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.275565860000000,  0.280310080000000,  0.438704800000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.724434140000000,  0.780310080000000,  0.061295200000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.724434140000000,  0.719689920000000,  0.561295200000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.275565860000000,  0.219689920000000,  0.938704800000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.374973880000000,  0.958042910000000,  0.267675020000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.625026120000000,  0.458042910000000,  0.232324980000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.625026120000000,  0.041957090000000,  0.732324980000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.374973880000000,  0.541957090000000,  0.767675020000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.158668740000000,  0.672745070000000,  0.950964450000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.841331260000000,  0.172745070000000,  0.549035550000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.841331260000000,  0.327254930000000,  0.049035550000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.158668740000000,  0.827254930000000,  0.450964450000000 ]    mass: 15.999400  - symbol: Na # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Ru # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 101.070000  - symbol: Ru # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 101.070000  - symbol: La # 17    coordinates: [  0.229897480000000,  0.570536620000000,  0.247577240000000 ]    mass: 138.905470  - symbol: La # 18    coordinates: [  0.770102520000000,  0.070536620000000,  0.252422760000000 ]    mass: 138.905470  - symbol: La # 19    coordinates: [  0.770102520000000,  0.429463380000000,  0.752422760000000 ]    mass: 138.905470  - symbol: La # 20    coordinates: [  0.229897480000000,  0.929463380000000,  0.747577240000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.181483422555060,     0.000000000000000,     0.123835609074684 ] # a*  - [     0.000000000000000,     0.168464949135513,     0.000000000000000 ] # b*  - [     0.000024817757528,     0.000000000000000,     0.125798249933892 ] # c*unit_cell:  lattice:  - [     5.510887000000000,     0.000000000000000,    -0.001087200000000 ] # a  - [     0.000000000000000,     5.935952880000000,     0.000000000000000 ] # b  - [    -5.424908920000000,     0.000000000000000,     7.950306420000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.275565860000000,  0.280310080000000,  0.438704800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.724434140000000,  0.780310080000000,  0.061295200000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.724434140000000,  0.719689920000000,  0.561295200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.275565860000000,  0.219689920000000,  0.938704800000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.374973880000000,  0.958042910000000,  0.267675020000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.625026120000000,  0.458042910000000,  0.232324980000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.625026120000000,  0.041957090000000,  0.732324980000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.374973880000000,  0.541957090000000,  0.767675020000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.158668740000000,  0.672745070000000,  0.950964450000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.841331260000000,  0.172745070000000,  0.549035550000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.841331260000000,  0.327254930000000,  0.049035550000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.158668740000000,  0.827254930000000,  0.450964450000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 14  - symbol: Ru # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 101.070000    reduced_to: 15  - symbol: Ru # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 101.070000    reduced_to: 16  - symbol: La # 17    coordinates: [  0.229897480000000,  0.570536620000000,  0.247577240000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 18    coordinates: [  0.770102520000000,  0.070536620000000,  0.252422760000000 ]    mass: 138.905470    reduced_to: 18  - symbol: La # 19    coordinates: [  0.770102520000000,  0.429463380000000,  0.752422760000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 20    coordinates: [  0.229897480000000,  0.929463380000000,  0.747577240000000 ]    mass: 138.905470    reduced_to: 20supercell:  lattice:  - [    11.021774000000001,     0.000000000000000,    -0.002174400000000 ] # a  - [     0.000000000000000,    11.871905760000001,     0.000000000000000 ] # b  - [    -5.424908920000000,     0.000000000000000,     7.950306420000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.137782930000000,  0.140155040000000,  0.438704800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.637782930000000,  0.140155040000000,  0.438704800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.137782930000000,  0.640155040000000,  0.438704800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.637782930000000,  0.640155040000000,  0.438704800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.362217070000000,  0.390155040000000,  0.061295200000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.862217070000000,  0.390155040000000,  0.061295200000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.362217070000000,  0.890155040000000,  0.061295200000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.862217070000000,  0.890155040000000,  0.061295200000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.362217070000000,  0.359844960000000,  0.561295200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.862217070000000,  0.359844960000000,  0.561295200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.362217070000000,  0.859844960000000,  0.561295200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.862217070000000,  0.859844960000000,  0.561295200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.137782930000000,  0.109844960000000,  0.938704800000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.637782930000000,  0.109844960000000,  0.938704800000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.137782930000000,  0.609844960000000,  0.938704800000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.637782930000000,  0.609844960000000,  0.938704800000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.187486940000000,  0.479021455000000,  0.267675020000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.687486940000000,  0.479021455000000,  0.267675020000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.187486940000000,  0.979021455000000,  0.267675020000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.687486940000000,  0.979021455000000,  0.267675020000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.312513060000000,  0.229021455000000,  0.232324980000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.812513060000000,  0.229021455000000,  0.232324980000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.312513060000000,  0.729021455000000,  0.232324980000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.812513060000000,  0.729021455000000,  0.232324980000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.312513060000000,  0.020978545000000,  0.732324980000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.812513060000000,  0.020978545000000,  0.732324980000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.312513060000000,  0.520978545000000,  0.732324980000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.812513060000000,  0.520978545000000,  0.732324980000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.187486940000000,  0.270978545000000,  0.767675020000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.687486940000000,  0.270978545000000,  0.767675020000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.187486940000000,  0.770978545000000,  0.767675020000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.687486940000000,  0.770978545000000,  0.767675020000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.079334370000000,  0.336372535000000,  0.950964450000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.579334370000000,  0.336372535000000,  0.950964450000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.079334370000000,  0.836372535000000,  0.950964450000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.579334370000000,  0.836372535000000,  0.950964450000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.420665630000000,  0.086372535000000,  0.549035550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.920665630000000,  0.086372535000000,  0.549035550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.420665630000000,  0.586372535000000,  0.549035550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.920665630000000,  0.586372535000000,  0.549035550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.420665630000000,  0.163627465000000,  0.049035550000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.920665630000000,  0.163627465000000,  0.049035550000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.420665630000000,  0.663627465000000,  0.049035550000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.920665630000000,  0.663627465000000,  0.049035550000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.079334370000000,  0.413627465000000,  0.450964450000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.579334370000000,  0.413627465000000,  0.450964450000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.079334370000000,  0.913627465000000,  0.450964450000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.579334370000000,  0.913627465000000,  0.450964450000000 ]    mass: 15.999400    reduced_to: 45  - symbol: Na # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Ru # 57    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 101.070000    reduced_to: 57  - symbol: Ru # 58    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 101.070000    reduced_to: 57  - symbol: Ru # 59    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 101.070000    reduced_to: 57  - symbol: Ru # 60    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 101.070000    reduced_to: 57  - symbol: Ru # 61    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 101.070000    reduced_to: 61  - symbol: Ru # 62    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 101.070000    reduced_to: 61  - symbol: Ru # 63    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 101.070000    reduced_to: 61  - symbol: Ru # 64    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 101.070000    reduced_to: 61  - symbol: La # 65    coordinates: [  0.114948740000000,  0.285268310000000,  0.247577240000000 ]    mass: 138.905470    reduced_to: 65  - symbol: La # 66    coordinates: [  0.614948740000000,  0.285268310000000,  0.247577240000000 ]    mass: 138.905470    reduced_to: 65  - symbol: La # 67    coordinates: [  0.114948740000000,  0.785268310000000,  0.247577240000000 ]    mass: 138.905470    reduced_to: 65  - symbol: La # 68    coordinates: [  0.614948740000000,  0.785268310000000,  0.247577240000000 ]    mass: 138.905470    reduced_to: 65  - symbol: La # 69    coordinates: [  0.385051260000000,  0.035268310000000,  0.252422760000000 ]    mass: 138.905470    reduced_to: 69  - symbol: La # 70    coordinates: [  0.885051260000000,  0.035268310000000,  0.252422760000000 ]    mass: 138.905470    reduced_to: 69  - symbol: La # 71    coordinates: [  0.385051260000000,  0.535268310000000,  0.252422760000000 ]    mass: 138.905470    reduced_to: 69  - symbol: La # 72    coordinates: [  0.885051260000000,  0.535268310000000,  0.252422760000000 ]    mass: 138.905470    reduced_to: 69  - symbol: La # 73    coordinates: [  0.385051260000000,  0.214731690000000,  0.752422760000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 74    coordinates: [  0.885051260000000,  0.214731690000000,  0.752422760000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 75    coordinates: [  0.385051260000000,  0.714731690000000,  0.752422760000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 76    coordinates: [  0.885051260000000,  0.714731690000000,  0.752422760000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 77    coordinates: [  0.114948740000000,  0.464731690000000,  0.747577240000000 ]    mass: 138.905470    reduced_to: 77  - symbol: La # 78    coordinates: [  0.614948740000000,  0.464731690000000,  0.747577240000000 ]    mass: 138.905470    reduced_to: 77  - symbol: La # 79    coordinates: [  0.114948740000000,  0.964731690000000,  0.747577240000000 ]    mass: 138.905470    reduced_to: 77  - symbol: La # 80    coordinates: [  0.614948740000000,  0.964731690000000,  0.747577240000000 ]    mass: 138.905470    reduced_to: 77displacements:- atom:    1  displacement:    [   0.0099999998053986,  0.0000000000000000, -0.0000019728221225 ]  forces:  - [  -0.0637550500000000,  0.0827245600000000, -0.0235422500000000 ]  - [   0.0108990500000000,  0.0451341400000000, -0.0184229900000000 ]  - [   0.0089551900000000,  0.0462521200000000, -0.0181361600000000 ]  - [   0.0095753800000000,  0.0452608200000000, -0.0184648400000000 ]  - [  -0.0092812600000000,  0.0456694400000000,  0.0180985700000000 ]  - [  -0.0109931600000000,  0.0440371900000000,  0.0178639900000000 ]  - [  -0.0092235500000000,  0.0452312400000000,  0.0179933300000000 ]  - [  -0.0109098600000000,  0.0500919500000000,  0.0217915500000000 ]  - [  -0.0098873800000000, -0.0429767500000000,  0.0193835700000000 ]  - [  -0.0094502500000000, -0.0466154900000000,  0.0184324900000000 ]  - [  -0.0098219700000000, -0.0489064400000000,  0.0171049900000000 ]  - 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