# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2eb06576-707f-436a-b5ae-4d01eda371f2/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 NaNO2 / Imm2 (44) / materials id 2964](https://mdr.nims.go.jp/datasets/6c4424a0-fe1b-4046-8cfb-4eb1f13cd65f)

## 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: "Imm2"  number: 44  Hall_symbol: "I 2 -2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   4,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -1.773797155000000,     2.708954830000000,     2.760104350000000 ] # a  - [     1.773797155000000,    -2.708954830000000,     2.760104350000000 ] # b  - [     1.773797155000000,     2.708954830000000,    -2.760104350000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.375389260000000,  0.875389260000000,  0.500000000000000 ]    mass: 14.006700  - symbol: O  # 2    coordinates: [  0.696180460000000,  0.999753410000000,  0.696427050000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.303326360000000,  0.999753410000000,  0.303572950000000 ]    mass: 15.999400  - symbol: Na # 4    coordinates: [  0.914003940000000,  0.414003940000000,  0.500000000000000 ]    mass: 22.989769  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.184573029591638,     0.181152571278691 ] # a*  - [     0.281881160193878,     0.000000000000000,     0.181152571278691 ] # b*  - [     0.281881160193878,     0.184573029591638,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.547594310000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.417909660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.520208700000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.875389260000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.375389260000000 ]    mass: 14.006700    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.196427050000000,  0.499753410000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.803572950000000,  0.499753410000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.696427050000000,  0.999753410000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.303572950000000,  0.999753410000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.414003940000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.914003940000000 ]    mass: 22.989769    reduced_to: 7supercell:  lattice:  - [    14.190377240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.835819320000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.040417400000001 ] # c  points:  - symbol: N  # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.437694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.437694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.500000000000000,  0.250000000000000,  0.437694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.437694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 5    coordinates: [  0.000000000000000,  0.750000000000000,  0.437694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.437694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 7    coordinates: [  0.500000000000000,  0.750000000000000,  0.437694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.437694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.937694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 10    coordinates: [  0.250000000000000,  0.250000000000000,  0.937694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 11    coordinates: [  0.500000000000000,  0.250000000000000,  0.937694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 12    coordinates: [  0.750000000000000,  0.250000000000000,  0.937694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.937694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.937694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.937694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.937694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 17    coordinates: [  0.125000000000000,  0.000000000000000,  0.187694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 18    coordinates: [  0.375000000000000,  0.000000000000000,  0.187694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 19    coordinates: [  0.625000000000000,  0.000000000000000,  0.187694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 20    coordinates: [  0.875000000000000,  0.000000000000000,  0.187694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 21    coordinates: [  0.125000000000000,  0.500000000000000,  0.187694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 22    coordinates: [  0.375000000000000,  0.500000000000000,  0.187694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 23    coordinates: [  0.625000000000000,  0.500000000000000,  0.187694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 24    coordinates: [  0.875000000000000,  0.500000000000000,  0.187694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 25    coordinates: [  0.125000000000000,  0.000000000000000,  0.687694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 26    coordinates: [  0.375000000000000,  0.000000000000000,  0.687694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 27    coordinates: [  0.625000000000000,  0.000000000000000,  0.687694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 28    coordinates: [  0.875000000000000,  0.000000000000000,  0.687694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 29    coordinates: [  0.125000000000000,  0.500000000000000,  0.687694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 30    coordinates: [  0.375000000000000,  0.500000000000000,  0.687694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 31    coordinates: [  0.625000000000000,  0.500000000000000,  0.687694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 32    coordinates: [  0.875000000000000,  0.500000000000000,  0.687694630000000 ]    mass: 14.006700    reduced_to: 1  - symbol: O  # 33    coordinates: [  0.125000000000000,  0.098213525000000,  0.249876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.375000000000000,  0.098213525000000,  0.249876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.625000000000000,  0.098213525000000,  0.249876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.875000000000000,  0.098213525000000,  0.249876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.125000000000000,  0.598213525000000,  0.249876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.375000000000000,  0.598213525000000,  0.249876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.625000000000000,  0.598213525000000,  0.249876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.875000000000000,  0.598213525000000,  0.249876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.125000000000000,  0.098213525000000,  0.749876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 42    coordinates: [  0.375000000000000,  0.098213525000000,  0.749876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 43    coordinates: [  0.625000000000000,  0.098213525000000,  0.749876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 44    coordinates: [  0.875000000000000,  0.098213525000000,  0.749876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 45    coordinates: [  0.125000000000000,  0.598213525000000,  0.749876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.375000000000000,  0.598213525000000,  0.749876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 47    coordinates: [  0.625000000000000,  0.598213525000000,  0.749876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 48    coordinates: [  0.875000000000000,  0.598213525000000,  0.749876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 49    coordinates: [  0.125000000000000,  0.401786475000000,  0.249876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.375000000000000,  0.401786475000000,  0.249876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.625000000000000,  0.401786475000000,  0.249876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.875000000000000,  0.401786475000000,  0.249876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.125000000000000,  0.901786475000000,  0.249876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.375000000000000,  0.901786475000000,  0.249876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.625000000000000,  0.901786475000000,  0.249876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.875000000000000,  0.901786475000000,  0.249876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.125000000000000,  0.401786475000000,  0.749876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 58    coordinates: [  0.375000000000000,  0.401786475000000,  0.749876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 59    coordinates: [  0.625000000000000,  0.401786475000000,  0.749876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 60    coordinates: [  0.875000000000000,  0.401786475000000,  0.749876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 61    coordinates: [  0.125000000000000,  0.901786475000000,  0.749876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 62    coordinates: [  0.375000000000000,  0.901786475000000,  0.749876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 63    coordinates: [  0.625000000000000,  0.901786475000000,  0.749876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 64    coordinates: [  0.875000000000000,  0.901786475000000,  0.749876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.348213525000000,  0.499876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 66    coordinates: [  0.250000000000000,  0.348213525000000,  0.499876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 67    coordinates: [  0.500000000000000,  0.348213525000000,  0.499876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 68    coordinates: [  0.750000000000000,  0.348213525000000,  0.499876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.848213525000000,  0.499876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 70    coordinates: [  0.250000000000000,  0.848213525000000,  0.499876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 71    coordinates: [  0.500000000000000,  0.848213525000000,  0.499876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 72    coordinates: [  0.750000000000000,  0.848213525000000,  0.499876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.348213525000000,  0.999876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 74    coordinates: [  0.250000000000000,  0.348213525000000,  0.999876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 75    coordinates: [  0.500000000000000,  0.348213525000000,  0.999876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 76    coordinates: [  0.750000000000000,  0.348213525000000,  0.999876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 77    coordinates: [  0.000000000000000,  0.848213525000000,  0.999876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 78    coordinates: [  0.250000000000000,  0.848213525000000,  0.999876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 79    coordinates: [  0.500000000000000,  0.848213525000000,  0.999876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 80    coordinates: [  0.750000000000000,  0.848213525000000,  0.999876705000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 81    coordinates: [  0.000000000000000,  0.151786475000000,  0.499876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 82    coordinates: [  0.250000000000000,  0.151786475000000,  0.499876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 83    coordinates: [  0.500000000000000,  0.151786475000000,  0.499876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 84    coordinates: [  0.750000000000000,  0.151786475000000,  0.499876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 85    coordinates: [  0.000000000000000,  0.651786475000000,  0.499876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 86    coordinates: [  0.250000000000000,  0.651786475000000,  0.499876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 87    coordinates: [  0.500000000000000,  0.651786475000000,  0.499876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 88    coordinates: [  0.750000000000000,  0.651786475000000,  0.499876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 89    coordinates: [  0.000000000000000,  0.151786475000000,  0.999876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 90    coordinates: [  0.250000000000000,  0.151786475000000,  0.999876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 91    coordinates: [  0.500000000000000,  0.151786475000000,  0.999876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 92    coordinates: [  0.750000000000000,  0.151786475000000,  0.999876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 93    coordinates: [  0.000000000000000,  0.651786475000000,  0.999876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 94    coordinates: [  0.250000000000000,  0.651786475000000,  0.999876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 95    coordinates: [  0.500000000000000,  0.651786475000000,  0.999876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 96    coordinates: [  0.750000000000000,  0.651786475000000,  0.999876705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: Na # 97    coordinates: [  0.000000000000000,  0.250000000000000,  0.207001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 98    coordinates: [  0.250000000000000,  0.250000000000000,  0.207001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 99    coordinates: [  0.500000000000000,  0.250000000000000,  0.207001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 100    coordinates: [  0.750000000000000,  0.250000000000000,  0.207001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 101    coordinates: [  0.000000000000000,  0.750000000000000,  0.207001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 102    coordinates: [  0.250000000000000,  0.750000000000000,  0.207001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 103    coordinates: [  0.500000000000000,  0.750000000000000,  0.207001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 104    coordinates: [  0.750000000000000,  0.750000000000000,  0.207001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 105    coordinates: [  0.000000000000000,  0.250000000000000,  0.707001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 106    coordinates: [  0.250000000000000,  0.250000000000000,  0.707001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 107    coordinates: [  0.500000000000000,  0.250000000000000,  0.707001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 108    coordinates: [  0.750000000000000,  0.250000000000000,  0.707001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 109    coordinates: [  0.000000000000000,  0.750000000000000,  0.707001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 110    coordinates: [  0.250000000000000,  0.750000000000000,  0.707001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 111    coordinates: [  0.500000000000000,  0.750000000000000,  0.707001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 112    coordinates: [  0.750000000000000,  0.750000000000000,  0.707001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 113    coordinates: [  0.125000000000000,  0.000000000000000,  0.457001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 114    coordinates: [  0.375000000000000,  0.000000000000000,  0.457001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 115    coordinates: [  0.625000000000000,  0.000000000000000,  0.457001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 116    coordinates: [  0.875000000000000,  0.000000000000000,  0.457001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 117    coordinates: [  0.125000000000000,  0.500000000000000,  0.457001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 118    coordinates: [  0.375000000000000,  0.500000000000000,  0.457001970000000 ]    mass: 22.989769    reduced_to: 97  - symbol: Na # 119    coordinates: [  0.625000000000000,  0.500000000000000,  0.457001970000000 ]    mass: 22.989769    reduced_to: 97  - 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symbol: Na # 128    coordinates: [  0.875000000000000,  0.500000000000000,  0.957001970000000 ]    mass: 22.989769    reduced_to: 97born_effective_charge:- # 1 (N)  - [ -0.125228910000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.562920400000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.162900690000000 ]- # 2 (O)  - [ -0.455361540000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.894118720000000, -0.883223840000000 ]  - [ -0.000000000000000,  0.013556390000000, -0.616794770000000 ]- # 3 (O)  - [ -0.455361540000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.894118720000000,  0.883223840000000 ]  - [  0.000000000000000, -0.013556390000000, -0.616794770000000 ]- # 4 (Na)  - [  1.035951980000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.225317040000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.070688850000000 ]dielectric_constant:  - 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