# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d5cfd33f-f643-476c-b1ec-667ba5431add/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 KNaZnO2 / C2/c (15) / materials id 557183](https://mdr.nims.go.jp/datasets/ce1b8849-7a20-4253-b400-b01b71eb57cd)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  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:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.499217905000000,    -4.829307470000000,     0.009054205000000 ] # a  - [     3.499217905000000,     4.829307470000000,     0.009054205000000 ] # b  - [    -3.278338630000000,     0.000000000000000,     4.471045160000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.623657060000000,  0.376342940000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.376342940000000,  0.623657060000000,  0.750000000000000 ]    mass: 39.098300  - symbol: Na # 3    coordinates: [  0.729908550000000,  0.270091450000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.270091450000000,  0.729908550000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Zn # 5    coordinates: [  0.989373900000000,  0.010626100000000,  0.250000000000000 ]    mass: 65.380000  - symbol: Zn # 6    coordinates: [  0.010626100000000,  0.989373900000000,  0.750000000000000 ]    mass: 65.380000  - symbol: O  # 7    coordinates: [  0.074366190000000,  0.287938250000000,  0.131417360000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.712061750000000,  0.925633810000000,  0.368582640000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.287938250000000,  0.074366190000000,  0.631417360000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.925633810000000,  0.712061750000000,  0.868582640000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.142618489601151,    -0.103534513614226,     0.104573245646149 ] # a*  - [     0.142618489601151,     0.103534513614226,     0.104573245646149 ] # b*  - [    -0.000577626481249,     0.000000000000000,     0.223237813324348 ] # c*unit_cell:  lattice:  - [     6.998435810000000,     0.000000000000000,     0.018108410000000 ] # a  - [     0.000000000000000,     9.658614940000000,     0.000000000000000 ] # b  - [    -3.278338630000000,     0.000000000000000,     4.471045160000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.376342940000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.623657060000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.876342940000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.123657060000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.270091450000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.000000000000000,  0.729908550000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.500000000000000,  0.770091450000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 8    coordinates: [  0.500000000000000,  0.229908550000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Zn # 9    coordinates: [  0.500000000000000,  0.510626100000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 10    coordinates: [  0.500000000000000,  0.489373900000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 10  - symbol: Zn # 11    coordinates: [  0.000000000000000,  0.010626100000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 12    coordinates: [  0.000000000000000,  0.989373900000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.681152220000000,  0.606786030000000,  0.131417360000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.318847780000000,  0.606786030000000,  0.368582640000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.681152220000000,  0.393213970000000,  0.631417360000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.318847780000000,  0.393213970000000,  0.868582640000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.181152220000000,  0.106786030000000,  0.131417360000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 18    coordinates: [  0.818847780000000,  0.106786030000000,  0.368582640000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 19    coordinates: [  0.181152220000000,  0.893213970000000,  0.631417360000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 20    coordinates: [  0.818847780000000,  0.893213970000000,  0.868582640000000 ]    mass: 15.999400    reduced_to: 16supercell:  lattice:  - [    13.996871620000000,     0.000000000000000,     0.036216820000000 ] # a  - [     0.000000000000000,     9.658614940000000,     0.000000000000000 ] # b  - [    -6.556677260000000,     0.000000000000000,     8.942090320000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.376342940000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.376342940000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.376342940000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.376342940000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.623657060000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.623657060000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.623657060000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.623657060000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 9    coordinates: [  0.250000000000000,  0.876342940000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.750000000000000,  0.876342940000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.250000000000000,  0.876342940000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 12    coordinates: [  0.750000000000000,  0.876342940000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 13    coordinates: [  0.250000000000000,  0.123657060000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 14    coordinates: [  0.750000000000000,  0.123657060000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 15    coordinates: [  0.250000000000000,  0.123657060000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 16    coordinates: [  0.750000000000000,  0.123657060000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: Na # 17    coordinates: [  0.000000000000000,  0.270091450000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.500000000000000,  0.270091450000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 19    coordinates: [  0.000000000000000,  0.270091450000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 20    coordinates: [  0.500000000000000,  0.270091450000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 21    coordinates: [  0.000000000000000,  0.729908550000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 22    coordinates: [  0.500000000000000,  0.729908550000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 23    coordinates: [  0.000000000000000,  0.729908550000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 24    coordinates: [  0.500000000000000,  0.729908550000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 25    coordinates: [  0.250000000000000,  0.770091450000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 26    coordinates: [  0.750000000000000,  0.770091450000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 27    coordinates: [  0.250000000000000,  0.770091450000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 28    coordinates: [  0.750000000000000,  0.770091450000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 29    coordinates: [  0.250000000000000,  0.229908550000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 30    coordinates: [  0.750000000000000,  0.229908550000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 31    coordinates: [  0.250000000000000,  0.229908550000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 32    coordinates: [  0.750000000000000,  0.229908550000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Zn # 33    coordinates: [  0.250000000000000,  0.510626100000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 34    coordinates: [  0.750000000000000,  0.510626100000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 35    coordinates: [  0.250000000000000,  0.510626100000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 36    coordinates: [  0.750000000000000,  0.510626100000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 37    coordinates: [  0.250000000000000,  0.489373900000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 38    coordinates: [  0.750000000000000,  0.489373900000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 39    coordinates: [  0.250000000000000,  0.489373900000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 40    coordinates: [  0.750000000000000,  0.489373900000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 41    coordinates: [  0.000000000000000,  0.010626100000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 42    coordinates: [  0.500000000000000,  0.010626100000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 43    coordinates: [  0.000000000000000,  0.010626100000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 44    coordinates: [  0.500000000000000,  0.010626100000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 45    coordinates: [  0.000000000000000,  0.989373900000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 46    coordinates: [  0.500000000000000,  0.989373900000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 47    coordinates: [  0.000000000000000,  0.989373900000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 48    coordinates: [  0.500000000000000,  0.989373900000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: O  # 49    coordinates: [  0.340576110000000,  0.606786030000000,  0.065708680000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.840576110000000,  0.606786030000000,  0.065708680000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.340576110000000,  0.606786030000000,  0.565708680000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.840576110000000,  0.606786030000000,  0.565708680000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.159423890000000,  0.606786030000000,  0.184291320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.659423890000000,  0.606786030000000,  0.184291320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.159423890000000,  0.606786030000000,  0.684291320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.659423890000000,  0.606786030000000,  0.684291320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.340576110000000,  0.393213970000000,  0.315708680000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.840576110000000,  0.393213970000000,  0.315708680000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.340576110000000,  0.393213970000000,  0.815708680000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.840576110000000,  0.393213970000000,  0.815708680000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.159423890000000,  0.393213970000000,  0.434291320000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.659423890000000,  0.393213970000000,  0.434291320000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.159423890000000,  0.393213970000000,  0.934291320000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.659423890000000,  0.393213970000000,  0.934291320000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.090576110000000,  0.106786030000000,  0.065708680000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 66    coordinates: [  0.590576110000000,  0.106786030000000,  0.065708680000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 67    coordinates: [  0.090576110000000,  0.106786030000000,  0.565708680000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 68    coordinates: [  0.590576110000000,  0.106786030000000,  0.565708680000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 69    coordinates: [  0.409423890000000,  0.106786030000000,  0.184291320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 70    coordinates: [  0.909423890000000,  0.106786030000000,  0.184291320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 71    coordinates: [  0.409423890000000,  0.106786030000000,  0.684291320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 72    coordinates: [  0.909423890000000,  0.106786030000000,  0.684291320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 73    coordinates: [  0.090576110000000,  0.893213970000000,  0.315708680000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 74    coordinates: [  0.590576110000000,  0.893213970000000,  0.315708680000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 75    coordinates: [  0.090576110000000,  0.893213970000000,  0.815708680000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 76    coordinates: [  0.590576110000000,  0.893213970000000,  0.815708680000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 77    coordinates: [  0.409423890000000,  0.893213970000000,  0.434291320000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 78    coordinates: [  0.909423890000000,  0.893213970000000,  0.434291320000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 79    coordinates: [  0.409423890000000,  0.893213970000000,  0.934291320000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 80    coordinates: [  0.909423890000000,  0.893213970000000,  0.934291320000000 ]    mass: 15.999400    reduced_to: 61born_effective_charge:- # 1 (K)  - [  1.171638250000000, -0.000000000000000,  0.128918770000000 ]  - [  0.000000000000000,  1.152164210000000,  0.000000000000000 ]  - [  0.088484400000000, -0.000000000000000,  1.206656730000000 ]- # 2 (K)  - [  1.171638250000000, -0.000000000000000,  0.128918770000000 ]  - [  0.000000000000000,  1.152164210000000,  0.000000000000000 ]  - [  0.088484400000000, -0.000000000000000,  1.206656730000000 ]- # 3 (Na)  - [  0.916193030000000, -0.000000000000000,  0.007356250000000 ]  - [ -0.000000000000000,  1.070833060000000,  0.000000000000000 ]  - [  0.035316990000000,  0.000000000000000,  0.900827060000000 ]- # 4 (Na)  - [  0.916193030000000, -0.000000000000000,  0.007356250000000 ]  - [ -0.000000000000000,  1.070833060000000,  0.000000000000000 ]  - [  0.035316990000000,  0.000000000000000,  0.900827060000000 ]- # 5 (Zn)  - [  1.703029010000000,  0.000000000000000, -0.498809930000000 ]  - [  0.000000000000000,  1.361576190000000, -0.000000000000000 ]  - [ -0.453895980000000, -0.000000000000000,  1.993246250000000 ]- # 6 (Zn)  - [  1.703029010000000,  0.000000000000000, -0.498809930000000 ]  - [  0.000000000000000,  1.361576190000000, -0.000000000000000 ]  - [ -0.453895980000000, -0.000000000000000,  1.993246250000000 ]- # 7 (O)  - [ -1.895430140000000, -0.252104750000000,  0.181267460000000 ]  - [ -0.252241750000000, -1.792286730000000, -0.182251410000000 ]  - [  0.165047300000000, -0.228983280000000, -2.050365020000000 ]- # 8 (O)  - [ -1.895430140000000,  0.252104750000000,  0.181267460000000 ]  - [  0.252241750000000, -1.792286730000000,  0.182251410000000 ]  - [  0.165047300000000,  0.228983280000000, -2.050365020000000 ]- # 9 (O)  - [ -1.895430140000000,  0.252104750000000,  0.181267460000000 ]  - [  0.252241750000000, -1.792286730000000,  0.182251410000000 ]  - [  0.165047300000000,  0.228983280000000, -2.050365020000000 ]- # 10 (O)  - [ -1.895430140000000, -0.252104750000000,  0.181267460000000 ]  - [ -0.252241750000000, -1.792286730000000, -0.182251410000000 ]  - [  0.165047300000000, -0.228983280000000, -2.050365020000000 ]dielectric_constant:  - [  3.416333920000000,  0.000000000000000, -0.193199930000000 ]  - [  0.000000000000000,  3.331967180000000,  0.000000000000000 ]  - [ -0.193201190000000,  0.000000000000000,  3.555989680000000 ]displacements:- atom:    1  displacement:    [   0.0099999665245446,  0.0000000000000000,  0.0000258748524283 ]  forces:  - [  -0.0169587300000000,  0.0001410400000000, -0.0016948100000000 ]  - [   0.0007360700000000,  0.0002041800000000,  0.0001671000000000 ]  - [  -0.0001615200000000,  0.0002037500000000, -0.0009639500000000 ]  - [   0.0004195600000000,  0.0002042300000000,  0.0009790300000000 ]  - [  -0.0002526600000000, -0.0017159800000000, -0.0018908300000000 ]  - [   0.0005659900000000, -0.0000286000000000,  0.0004222400000000 ]  - [  -0.0002625800000000,  0.0013105600000000, -0.0018922300000000 ]  - [   0.0005648400000000, -0.0003766100000000,  0.0004199000000000 ]  - [   0.0002121900000000,  0.0003740700000000,  0.0000212000000000 ]  - [   0.0002148300000000,  0.0000336900000000,  0.0000225400000000 ]  - [  -0.0000703600000000,  0.0003017700000000, -0.0000090500000000 ]  - [  -0.0000705500000000,  0.0001071500000000, -0.0000080500000000 ]  - [   0.0002319300000000, -0.0017202000000000,  0.0014462100000000 ]  - [   0.0002767400000000,  0.0000482900000000, -0.0001852600000000 ]  - [   0.0002764200000000, -0.0004589500000000, -0.0001879400000000 ]  - [   0.0002405600000000,  0.0013068800000000,  0.0014435400000000 ]  - [   0.0011231500000000,  0.0027563600000000, -0.0056677500000000 ]  - [   0.0005164400000000,  0.0000566900000000,  0.0002963700000000 ]  - [   0.0011014900000000, -0.0023294200000000, -0.0057007100000000 ]  - [   0.0005135400000000,  0.0003837200000000,  0.0002934900000000 ]  - [  -0.0016448100000000, -0.0002286200000000, -0.0000933800000000 ]  - 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