# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4d151f1d-c136-4569-9cad-ff391aa82da9/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 Na2AgAs / Cmcm (63) / materials id 8411](https://mdr.nims.go.jp/datasets/be2b8090-dec3-47d6-b11c-02db3d9fa1c3)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"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,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.369670590000000,    -3.627207765000000,     0.000000000000000 ] # a  - [     4.369670590000000,     3.627207765000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.580022730000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.969140380000000,  0.675454140000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.030859620000000,  0.324545860000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.324545860000000,  0.030859620000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.675454140000000,  0.969140380000000,  0.250000000000000 ]    mass: 22.989769  - symbol: As # 5    coordinates: [  0.210899160000000,  0.789100840000000,  0.250000000000000 ]    mass: 74.921600  - symbol: As # 6    coordinates: [  0.789100840000000,  0.210899160000000,  0.750000000000000 ]    mass: 74.921600  - symbol: Ag # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [     0.114425101320967,    -0.137847080287114,     0.000000000000000 ] # a*  - [     0.114425101320967,     0.137847080287114,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.179210739523278 ] # c*unit_cell:  lattice:  - [     8.739341180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.254415530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.580022730000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.822297260000000,  0.853156880000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.177702740000000,  0.146843120000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.177702740000000,  0.853156880000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.822297260000000,  0.146843120000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.322297260000000,  0.353156880000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.677702740000000,  0.646843120000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 7    coordinates: [  0.677702740000000,  0.353156880000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 8    coordinates: [  0.322297260000000,  0.646843120000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: As # 9    coordinates: [  0.500000000000000,  0.289100840000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 10    coordinates: [  0.500000000000000,  0.710899160000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 10  - symbol: As # 11    coordinates: [  0.000000000000000,  0.789100840000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 12    coordinates: [  0.000000000000000,  0.210899160000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 10  - symbol: Ag # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 14  - symbol: Ag # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 14supercell:  lattice:  - [    17.478682360000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.508831060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.160045459999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.411148630000000,  0.426578440000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.911148630000000,  0.426578440000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.411148630000000,  0.926578440000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.911148630000000,  0.926578440000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.411148630000000,  0.426578440000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.911148630000000,  0.426578440000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 7    coordinates: [  0.411148630000000,  0.926578440000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 8    coordinates: [  0.911148630000000,  0.926578440000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 9    coordinates: [  0.088851370000000,  0.073421560000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.588851370000000,  0.073421560000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.088851370000000,  0.573421560000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 12    coordinates: [  0.588851370000000,  0.573421560000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 13    coordinates: [  0.088851370000000,  0.073421560000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 14    coordinates: [  0.588851370000000,  0.073421560000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 15    coordinates: [  0.088851370000000,  0.573421560000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 16    coordinates: [  0.588851370000000,  0.573421560000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 17    coordinates: [  0.088851370000000,  0.426578440000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.588851370000000,  0.426578440000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 19    coordinates: [  0.088851370000000,  0.926578440000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 20    coordinates: [  0.588851370000000,  0.926578440000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 21    coordinates: [  0.088851370000000,  0.426578440000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 22    coordinates: [  0.588851370000000,  0.426578440000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 23    coordinates: [  0.088851370000000,  0.926578440000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 24    coordinates: [  0.588851370000000,  0.926578440000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 25    coordinates: [  0.411148630000000,  0.073421560000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.911148630000000,  0.073421560000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.411148630000000,  0.573421560000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.911148630000000,  0.573421560000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 29    coordinates: [  0.411148630000000,  0.073421560000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 30    coordinates: [  0.911148630000000,  0.073421560000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 31    coordinates: [  0.411148630000000,  0.573421560000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 32    coordinates: [  0.911148630000000,  0.573421560000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 33    coordinates: [  0.161148630000000,  0.176578440000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 34    coordinates: [  0.661148630000000,  0.176578440000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 35    coordinates: [  0.161148630000000,  0.676578440000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 36    coordinates: [  0.661148630000000,  0.676578440000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 37    coordinates: [  0.161148630000000,  0.176578440000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 38    coordinates: [  0.661148630000000,  0.176578440000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 39    coordinates: [  0.161148630000000,  0.676578440000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 40    coordinates: [  0.661148630000000,  0.676578440000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 41    coordinates: [  0.338851370000000,  0.323421560000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 42    coordinates: [  0.838851370000000,  0.323421560000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 43    coordinates: [  0.338851370000000,  0.823421560000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 44    coordinates: [  0.838851370000000,  0.823421560000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 45    coordinates: [  0.338851370000000,  0.323421560000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 46    coordinates: [  0.838851370000000,  0.323421560000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 47    coordinates: [  0.338851370000000,  0.823421560000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 48    coordinates: [  0.838851370000000,  0.823421560000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 49    coordinates: [  0.338851370000000,  0.176578440000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 50    coordinates: [  0.838851370000000,  0.176578440000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 51    coordinates: [  0.338851370000000,  0.676578440000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 52    coordinates: [  0.838851370000000,  0.676578440000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 53    coordinates: [  0.338851370000000,  0.176578440000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 54    coordinates: [  0.838851370000000,  0.176578440000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 55    coordinates: [  0.338851370000000,  0.676578440000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 56    coordinates: [  0.838851370000000,  0.676578440000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 57    coordinates: [  0.161148630000000,  0.323421560000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 58    coordinates: [  0.661148630000000,  0.323421560000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 59    coordinates: [  0.161148630000000,  0.823421560000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 60    coordinates: [  0.661148630000000,  0.823421560000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 61    coordinates: [  0.161148630000000,  0.323421560000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 62    coordinates: [  0.661148630000000,  0.323421560000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 63    coordinates: [  0.161148630000000,  0.823421560000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 64    coordinates: [  0.661148630000000,  0.823421560000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: As # 65    coordinates: [  0.250000000000000,  0.144550420000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 66    coordinates: [  0.750000000000000,  0.144550420000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 67    coordinates: [  0.250000000000000,  0.644550420000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 68    coordinates: [  0.750000000000000,  0.644550420000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 69    coordinates: [  0.250000000000000,  0.144550420000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 70    coordinates: [  0.750000000000000,  0.144550420000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 71    coordinates: [  0.250000000000000,  0.644550420000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 72    coordinates: [  0.750000000000000,  0.644550420000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 73    coordinates: [  0.250000000000000,  0.355449580000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 74    coordinates: [  0.750000000000000,  0.355449580000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 75    coordinates: [  0.250000000000000,  0.855449580000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 76    coordinates: [  0.750000000000000,  0.855449580000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 77    coordinates: [  0.250000000000000,  0.355449580000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 78    coordinates: [  0.750000000000000,  0.355449580000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 79    coordinates: [  0.250000000000000,  0.855449580000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 80    coordinates: [  0.750000000000000,  0.855449580000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 81    coordinates: [  0.000000000000000,  0.394550420000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 82    coordinates: [  0.500000000000000,  0.394550420000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 83    coordinates: [  0.000000000000000,  0.894550420000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 84    coordinates: [  0.500000000000000,  0.894550420000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 85    coordinates: [  0.000000000000000,  0.394550420000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 86    coordinates: [  0.500000000000000,  0.394550420000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 87    coordinates: [  0.000000000000000,  0.894550420000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 88    coordinates: [  0.500000000000000,  0.894550420000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 89    coordinates: [  0.000000000000000,  0.105449580000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 90    coordinates: [  0.500000000000000,  0.105449580000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 91    coordinates: [  0.000000000000000,  0.605449580000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 92    coordinates: [  0.500000000000000,  0.605449580000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 93    coordinates: [  0.000000000000000,  0.105449580000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 94    coordinates: [  0.500000000000000,  0.105449580000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 95    coordinates: [  0.000000000000000,  0.605449580000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 96    coordinates: [  0.500000000000000,  0.605449580000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: Ag # 97    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 98    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 99    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 100    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 101    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 102    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 103    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 104    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 105    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 105  - symbol: Ag # 106    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 105  - symbol: Ag # 107    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 105  - symbol: Ag # 108    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 105  - symbol: Ag # 109    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 105  - symbol: Ag # 110    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 105  - symbol: Ag # 111    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 105  - symbol: Ag # 112    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 105  - symbol: Ag # 113    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 114    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 115    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 116    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 117    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 118    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 119    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 120    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 121    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 105  - symbol: Ag # 122    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 105  - symbol: Ag # 123    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 105  - symbol: Ag # 124    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 105  - symbol: Ag # 125    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 105  - symbol: Ag # 126    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 105  - symbol: Ag # 127    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 105  - symbol: Ag # 128    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 105born_effective_charge:- # 1 (Na)  - [  1.210163650000000,  0.054850850000000,  0.000000000000000 ]  - [ -0.147185230000000,  1.163354270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.307528670000000 ]- # 2 (Na)  - [  1.210163650000000,  0.054850850000000,  0.000000000000000 ]  - [ -0.147185230000000,  1.163354270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.307528670000000 ]- # 3 (Na)  - [  1.210163650000000, -0.054850850000000,  0.000000000000000 ]  - [  0.147185230000000,  1.163354270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.307528670000000 ]- # 4 (Na)  - [  1.210163650000000, -0.054850850000000,  0.000000000000000 ]  - [  0.147185230000000,  1.163354270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.307528670000000 ]- # 5 (As)  - [ -2.074689180000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.104459880000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.063954270000000 ]- # 6 (As)  - [ -2.074689180000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.104459880000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -4.063954270000000 ]- # 7 (Ag)  - [ -0.345638130000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.777751350000000,  0.524804770000000 ]  - 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