# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e9069bb1-1310-4f77-acff-47046a29fb8d/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 NaPPdS4 / I4/mcm (140) / materials id 559446](https://mdr.nims.go.jp/datasets/9c4aca9d-cc72-4d44-a30a-5af300632ed6)

## 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: "I4/mcm"  number: 140  Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.601242900000000,     3.601242900000000,     6.141266185000000 ] # a  - [     3.601242900000000,    -3.601242900000000,     6.141266185000000 ] # b  - [     3.601242900000000,     3.601242900000000,    -6.141266185000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: P  # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: Pd # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000  - symbol: Pd # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000  - symbol: S  # 7    coordinates: [  0.292638400000000,  0.792638400000000,  0.804719900000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.012081500000000,  0.512081500000000,  0.804719900000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.792638400000000,  0.987918500000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.487918500000000,  0.292638400000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.707361600000000,  0.207361600000000,  0.195280100000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.207361600000000,  0.012081500000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.512081500000000,  0.707361600000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.987918500000000,  0.487918500000000,  0.195280100000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.138840954049503,     0.081416435135355 ] # a*  - [     0.138840954049503,     0.000000000000000,     0.081416435135355 ] # b*  - [     0.138840954049503,     0.138840954049503,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.202485800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.202485800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.282532370000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: P  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: Pd # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 9  - symbol: Pd # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 10  - symbol: Pd # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 9  - symbol: Pd # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 10  - symbol: S  # 13    coordinates: [  0.152359950000000,  0.652359950000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.652359950000000,  0.152359950000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.347640050000000,  0.152359950000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.652359950000000,  0.847640050000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.347640050000000,  0.847640050000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.152359950000000,  0.347640050000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.847640050000000,  0.652359950000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.847640050000000,  0.347640050000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.652359950000000,  0.152359950000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 22    coordinates: [  0.152359950000000,  0.652359950000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 23    coordinates: [  0.847640050000000,  0.652359950000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 24    coordinates: [  0.152359950000000,  0.347640050000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 25    coordinates: [  0.847640050000000,  0.347640050000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 26    coordinates: [  0.652359950000000,  0.847640050000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 27    coordinates: [  0.347640050000000,  0.152359950000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 28    coordinates: [  0.347640050000000,  0.847640050000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 20supercell:  lattice:  - [    14.404971600000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.404971600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.282532370000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: P  # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 24    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 26    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 27    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 28    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 30    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: Pd # 33    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 34    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 35    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 36    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 37    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 37  - symbol: Pd # 38    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 37  - symbol: Pd # 39    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 37  - symbol: Pd # 40    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 37  - symbol: Pd # 41    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 42    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 43    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 45    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 37  - symbol: Pd # 46    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 37  - symbol: Pd # 47    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 37  - symbol: Pd # 48    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 37  - symbol: S  # 49    coordinates: [  0.076179975000000,  0.326179975000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.576179975000000,  0.326179975000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.076179975000000,  0.826179975000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.576179975000000,  0.826179975000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.326179975000000,  0.076179975000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.826179975000000,  0.076179975000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.326179975000000,  0.576179975000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 56    coordinates: [  0.826179975000000,  0.576179975000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 57    coordinates: [  0.173820025000000,  0.076179975000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.673820025000000,  0.076179975000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.173820025000000,  0.576179975000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 60    coordinates: [  0.673820025000000,  0.576179975000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 61    coordinates: [  0.326179975000000,  0.423820025000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.826179975000000,  0.423820025000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.326179975000000,  0.923820025000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.826179975000000,  0.923820025000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 65    coordinates: [  0.173820025000000,  0.423820025000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 66    coordinates: [  0.673820025000000,  0.423820025000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 67    coordinates: [  0.173820025000000,  0.923820025000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 68    coordinates: [  0.673820025000000,  0.923820025000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 69    coordinates: [  0.076179975000000,  0.173820025000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 70    coordinates: [  0.576179975000000,  0.173820025000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 71    coordinates: [  0.076179975000000,  0.673820025000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 72    coordinates: [  0.576179975000000,  0.673820025000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 73    coordinates: [  0.423820025000000,  0.326179975000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 74    coordinates: [  0.923820025000000,  0.326179975000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 75    coordinates: [  0.423820025000000,  0.826179975000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 76    coordinates: [  0.923820025000000,  0.826179975000000,  0.859721550000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 77    coordinates: [  0.423820025000000,  0.173820025000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 78    coordinates: [  0.923820025000000,  0.173820025000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 79    coordinates: [  0.423820025000000,  0.673820025000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 80    coordinates: [  0.923820025000000,  0.673820025000000,  0.640278450000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 81    coordinates: [  0.326179975000000,  0.076179975000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 82    coordinates: [  0.826179975000000,  0.076179975000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 83    coordinates: [  0.326179975000000,  0.576179975000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 84    coordinates: [  0.826179975000000,  0.576179975000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 85    coordinates: [  0.076179975000000,  0.326179975000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 86    coordinates: [  0.576179975000000,  0.326179975000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 87    coordinates: [  0.076179975000000,  0.826179975000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 88    coordinates: [  0.576179975000000,  0.826179975000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 89    coordinates: [  0.423820025000000,  0.326179975000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 90    coordinates: [  0.923820025000000,  0.326179975000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 91    coordinates: [  0.423820025000000,  0.826179975000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 92    coordinates: [  0.923820025000000,  0.826179975000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 93    coordinates: [  0.076179975000000,  0.173820025000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 94    coordinates: [  0.576179975000000,  0.173820025000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 95    coordinates: [  0.076179975000000,  0.673820025000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 96    coordinates: [  0.576179975000000,  0.673820025000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 97    coordinates: [  0.423820025000000,  0.173820025000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 98    coordinates: [  0.923820025000000,  0.173820025000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 99    coordinates: [  0.423820025000000,  0.673820025000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 100    coordinates: [  0.923820025000000,  0.673820025000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 101    coordinates: [  0.326179975000000,  0.423820025000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 102    coordinates: [  0.826179975000000,  0.423820025000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 103    coordinates: [  0.326179975000000,  0.923820025000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 104    coordinates: [  0.826179975000000,  0.923820025000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 105    coordinates: [  0.173820025000000,  0.076179975000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 106    coordinates: [  0.673820025000000,  0.076179975000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 107    coordinates: [  0.173820025000000,  0.576179975000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 108    coordinates: [  0.673820025000000,  0.576179975000000,  0.359721550000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 109    coordinates: [  0.173820025000000,  0.423820025000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 110    coordinates: [  0.673820025000000,  0.423820025000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 111    coordinates: [  0.173820025000000,  0.923820025000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 112    coordinates: [  0.673820025000000,  0.923820025000000,  0.140278450000000 ]    mass: 32.065000    reduced_to: 77born_effective_charge:- # 1 (Na)  - [  1.448655320000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.448655320000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  0.970953330000000 ]- # 2 (Na)  - [  1.448655320000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.448655320000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  0.970953330000000 ]- # 3 (P)  - [  1.382915240000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.382915240000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  5.441637230000000 ]- # 4 (P)  - [  1.382915240000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.382915240000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  5.441637230000000 ]- # 5 (Pd)  - [ -0.276822250000000,  0.064643920000000,  0.000000000000000 ]  - [  0.064643920000000, -0.276822250000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.134736620000000 ]- # 6 (Pd)  - [ -0.276822250000000, -0.064643920000000,  0.000000000000000 ]  - [ -0.064643920000000, -0.276822250000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.134736620000000 ]- # 7 (S)  - [ -0.638687080000000, -0.019197480000000, -0.059412960000000 ]  - [ -0.019197480000000, -0.638687080000000, -0.059412960000000 ]  - [ -0.230978480000000, -0.230978480000000, -1.886831790000000 ]- # 8 (S)  - [ -0.638687080000000, -0.019197480000000,  0.059412960000000 ]  - [ -0.019197480000000, -0.638687080000000,  0.059412960000000 ]  - [  0.230978480000000,  0.230978480000000, -1.886831790000000 ]- # 9 (S)  - [ -0.638687080000000,  0.019197480000000,  0.059412960000000 ]  - [  0.019197480000000, -0.638687080000000, -0.059412960000000 ]  - [  0.230978480000000, -0.230978480000000, -1.886831790000000 ]- # 10 (S)  - [ -0.638687080000000,  0.019197480000000, -0.059412960000000 ]  - [  0.019197480000000, -0.638687080000000,  0.059412960000000 ]  - [ -0.230978480000000,  0.230978480000000, -1.886831790000000 ]- # 11 (S)  - [ -0.638687080000000, -0.019197480000000, -0.059412960000000 ]  - [ -0.019197480000000, -0.638687080000000, -0.059412960000000 ]  - [ -0.230978480000000, -0.230978480000000, -1.886831790000000 ]- # 12 (S)  - [ -0.638687080000000,  0.019197480000000,  0.059412960000000 ]  - [  0.019197480000000, -0.638687080000000, -0.059412960000000 ]  - [  0.230978480000000, -0.230978480000000, -1.886831790000000 ]- # 13 (S)  - [ -0.638687080000000,  0.019197480000000, -0.059412960000000 ]  - [  0.019197480000000, -0.638687080000000,  0.059412960000000 ]  - [ -0.230978480000000,  0.230978480000000, -1.886831790000000 ]- # 14 (S)  - [ -0.638687080000000, -0.019197480000000,  0.059412960000000 ]  - [ -0.019197480000000, -0.638687080000000,  0.059412960000000 ]  - [  0.230978480000000,  0.230978480000000, -1.886831790000000 ]dielectric_constant:  - [  4.405298430000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.405298430000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  9.029761519999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0161331200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0007148000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000316200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000262000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001024400000000,  0.0005452000000000,  0.0001116900000000 ]  - [   0.0001009800000000, -0.0005470300000000,  0.0001129900000000 ]  - [   0.0001024400000000, -0.0005452000000000, -0.0001116900000000 ]  - [   0.0001009800000000,  0.0005470300000000, -0.0001129900000000 ]  - [  -0.0000125500000000,  0.0002723400000000,  0.0000090000000000 ]  - [  -0.0000134000000000, -0.0002732200000000,  0.0000089400000000 ]  - [  -0.0000125500000000, -0.0002723400000000, -0.0000090000000000 ]  - [  -0.0000134000000000,  0.0002732200000000, -0.0000089400000000 ]  - [  -0.0005501800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005342900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000131100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000148300000000,  0.0000000000000000,  0.0000000000000000 ]  - 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[   0.0001608900000000, -0.0030425800000000, -0.0029075800000000 ]  - [  -0.0016276100000000, -0.0014072100000000, -0.0018196500000000 ]  - [  -0.0013247600000000, -0.0013200700000000, -0.0014312800000000 ]  - [  -0.0013068600000000, -0.0012920000000000, -0.0014227400000000 ]  - [   0.0013521900000000,  0.0012722000000000, -0.0014762800000000 ]  - [   0.0011946800000000,  0.0013066700000000, -0.0014372600000000 ]  - [   0.0015027400000000,  0.0013122100000000, -0.0010511100000000 ]  - [   0.0012081600000000,  0.0013174900000000, -0.0014972800000000 ]  - [   0.0014694500000000,  0.0014569600000000,  0.0014355400000000 ]  - [   0.0011767700000000,  0.0010613500000000,  0.0017784600000000 ]  - [   0.0013264300000000,  0.0013115700000000,  0.0013772700000000 ]  - [   0.0013097000000000,  0.0013055000000000,  0.0014315100000000 ]  - [  -0.0011464400000000,  0.0011593200000000, -0.0013982400000000 ]  - [  -0.0014393000000000,  0.0015542500000000, -0.0010568600000000 ]  - [  -0.0012899000000000,  0.0013051500000000, -0.0014568100000000 ]  - [  -0.0013073400000000,  0.0013110900000000, -0.0014022400000000 ]  - [   0.0014694500000000, -0.0014569600000000, -0.0014355400000000 ]  - [   0.0011767700000000, -0.0010613500000000, -0.0017784600000000 ]  - [   0.0013264300000000, -0.0013115700000000, -0.0013772700000000 ]  - [   0.0013097000000000, -0.0013055000000000, -0.0014315100000000 ]  - [  -0.0011464400000000, -0.0011593200000000,  0.0013982400000000 ]  - [  -0.0014393000000000, -0.0015542500000000,  0.0010568600000000 ]  - [  -0.0012899000000000, -0.0013051500000000,  0.0014568100000000 ]  - [  -0.0013073400000000, -0.0013110900000000,  0.0014022400000000 ]  - [   0.0013521900000000, -0.0012722000000000,  0.0014762800000000 ]  - [   0.0011946800000000, -0.0013066700000000,  0.0014372600000000 ]  - [   0.0015027400000000, -0.0013122100000000,  0.0010511100000000 ]  - [   0.0012081600000000, -0.0013174900000000,  0.0014972800000000 ]  - [  -0.0012645300000000,  0.0013447800000000,  0.0013580400000000 ]  - [  -0.0014218100000000,  0.0013103400000000,  0.0013970600000000 ]  - [  -0.0011141900000000,  0.0013040300000000,  0.0017833000000000 ]  - [  -0.0014084000000000,  0.0012986300000000,  0.0013373800000000 ]  - [  -0.0012645300000000, -0.0013447800000000, -0.0013580400000000 ]  - [  -0.0014218100000000, -0.0013103400000000, -0.0013970600000000 ]  - [  -0.0011141900000000, -0.0013040300000000, -0.0017833000000000 ]  - [  -0.0014084000000000, -0.0012986300000000, -0.0013373800000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0058303700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000684200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000684200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000255100000000 ]  - [   0.0001123500000000, -0.0001122900000000, -0.0002736900000000 ]  - [   0.0001122900000000,  0.0001123500000000, -0.0002736900000000 ]  - [  -0.0001122900000000, -0.0001123500000000, -0.0002736900000000 ]  - [  -0.0001123500000000,  0.0001122900000000, -0.0002736900000000 ]  - [  -0.0000090600000000,  0.0000088500000000,  0.0000688900000000 ]  - [  -0.0000088500000000, -0.0000090600000000,  0.0000688900000000 ]  - [   0.0000088500000000,  0.0000090600000000,  0.0000688900000000 ]  - [   0.0000090600000000, -0.0000088500000000,  0.0000688900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0006294700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0000488500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0000488500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0000137600000000 ]  - [  -0.0028970800000000,  0.0000071800000000, -0.0037030400000000 ]  - [  -0.0000022100000000,  0.0000000900000000, -0.0002481400000000 ]  - [   0.0028970800000000, -0.0000071800000000, -0.0037030400000000 ]  - [   0.0000022100000000, -0.0000000900000000, -0.0002481400000000 ]  - [   0.0000071800000000,  0.0028970800000000, -0.0037030400000000 ]  - [  -0.0000071800000000, -0.0028970800000000, -0.0037030400000000 ]  - 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[   0.0000206900000000, -0.0000075400000000,  0.0000421700000000 ]  - [  -0.0000062800000000, -0.0000043100000000,  0.0004658500000000 ]  - [  -0.0000206900000000,  0.0000075400000000,  0.0000421700000000 ]  - [   0.0000038300000000, -0.0000074000000000,  0.0004670800000000 ]  - [   0.0000206700000000,  0.0000075600000000,  0.0000421600000000 ]  - [  -0.0000038300000000,  0.0000074000000000,  0.0004670800000000 ]  - [  -0.0000206700000000, -0.0000075600000000,  0.0000421600000000 ]  - [  -0.0000074000000000, -0.0000038300000000,  0.0004670800000000 ]  - [   0.0000074000000000,  0.0000038300000000,  0.0004670800000000 ]  - [   0.0000075600000000, -0.0000206700000000,  0.0000421600000000 ]  - [  -0.0000075600000000,  0.0000206700000000,  0.0000421600000000 ]  - [   0.0016866100000000, -0.0001382700000000,  0.0004721400000000 ]  - [   0.0012962000000000,  0.0015970900000000, -0.0010278800000000 ]  - [   0.0012493400000000,  0.0012658000000000, -0.0013352900000000 ]  - [   0.0013302500000000,  0.0012998700000000, -0.0013976100000000 ]  - [   0.0027694700000000,  0.0008974900000000,  0.0033155000000000 ]  - [   0.0013505200000000,  0.0013667900000000,  0.0014963700000000 ]  - [   0.0010191300000000,  0.0013188000000000,  0.0018025900000000 ]  - [   0.0013163300000000,  0.0012860400000000,  0.0014341300000000 ]  - [   0.0001382700000000,  0.0016866100000000,  0.0004721400000000 ]  - [  -0.0012658000000000,  0.0012493400000000, -0.0013352900000000 ]  - [  -0.0015970900000000,  0.0012962000000000, -0.0010278800000000 ]  - [  -0.0012998700000000,  0.0013302500000000, -0.0013976100000000 ]  - [  -0.0001382700000000, -0.0016866100000000,  0.0004721400000000 ]  - [   0.0012658000000000, -0.0012493400000000, -0.0013352900000000 ]  - [   0.0015970900000000, -0.0012962000000000, -0.0010278800000000 ]  - [   0.0012998700000000, -0.0013302500000000, -0.0013976100000000 ]  - [  -0.0027694700000000, -0.0008974900000000,  0.0033155000000000 ]  - [  -0.0013505200000000, -0.0013667900000000,  0.0014963700000000 ]  - [  -0.0010191300000000, -0.0013188000000000,  0.0018025900000000 ]  - 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