# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee2b3b76-1b3c-4288-b5fe-34b2cc18f19a/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 NaPN2 / I-42d (122) / materials id 10572](https://mdr.nims.go.jp/datasets/bc9ddadc-af07-47a0-b136-f9f1d11ade04)

## 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: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"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,   2 ]primitive_cell:  lattice:  - [    -2.483127700000000,     2.483127700000000,     3.505744870000000 ] # a  - [     2.483127700000000,    -2.483127700000000,     3.505744870000000 ] # b  - [     2.483127700000000,     2.483127700000000,    -3.505744870000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.875000000000000,  0.998866570000000,  0.623866570000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.748866570000000,  0.125000000000000,  0.123866570000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.375000000000000,  0.251133430000000,  0.376133430000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.001133430000000,  0.625000000000000,  0.876133430000000 ]    mass: 14.006700  - symbol: Na # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: P  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.201358955481830,     0.142623042617474 ] # a*  - [     0.201358955481830,     0.000000000000000,     0.142623042617474 ] # b*  - [     0.201358955481830,     0.201358955481830,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.966255400000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.966255400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.011489740000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.373866570000000,  0.250000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.750000000000000,  0.373866570000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.626133430000000,  0.750000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.250000000000000,  0.626133430000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.873866570000000,  0.750000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 6    coordinates: [  0.250000000000000,  0.873866570000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 7    coordinates: [  0.126133430000000,  0.250000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 8    coordinates: [  0.750000000000000,  0.126133430000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 4  - symbol: Na # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 10  - symbol: P  # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 14supercell:  lattice:  - [     9.932510799999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.932510799999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.022979480000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.186933285000000,  0.125000000000000,  0.312500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.686933285000000,  0.125000000000000,  0.312500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.186933285000000,  0.625000000000000,  0.312500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.686933285000000,  0.625000000000000,  0.312500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 5    coordinates: [  0.186933285000000,  0.125000000000000,  0.812500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 6    coordinates: [  0.686933285000000,  0.125000000000000,  0.812500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 7    coordinates: [  0.186933285000000,  0.625000000000000,  0.812500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 8    coordinates: [  0.686933285000000,  0.625000000000000,  0.812500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 9    coordinates: [  0.375000000000000,  0.186933285000000,  0.187500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.875000000000000,  0.186933285000000,  0.187500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 11    coordinates: [  0.375000000000000,  0.686933285000000,  0.187500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 12    coordinates: [  0.875000000000000,  0.686933285000000,  0.187500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 13    coordinates: [  0.375000000000000,  0.186933285000000,  0.687500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 14    coordinates: [  0.875000000000000,  0.186933285000000,  0.687500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 15    coordinates: [  0.375000000000000,  0.686933285000000,  0.687500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 16    coordinates: [  0.875000000000000,  0.686933285000000,  0.687500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 17    coordinates: [  0.313066715000000,  0.375000000000000,  0.312500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.813066715000000,  0.375000000000000,  0.312500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 19    coordinates: [  0.313066715000000,  0.875000000000000,  0.312500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 20    coordinates: [  0.813066715000000,  0.875000000000000,  0.312500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 21    coordinates: [  0.313066715000000,  0.375000000000000,  0.812500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 22    coordinates: [  0.813066715000000,  0.375000000000000,  0.812500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 23    coordinates: [  0.313066715000000,  0.875000000000000,  0.812500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 24    coordinates: [  0.813066715000000,  0.875000000000000,  0.812500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 25    coordinates: [  0.125000000000000,  0.313066715000000,  0.187500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.625000000000000,  0.313066715000000,  0.187500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 27    coordinates: [  0.125000000000000,  0.813066715000000,  0.187500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 28    coordinates: [  0.625000000000000,  0.813066715000000,  0.187500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 29    coordinates: [  0.125000000000000,  0.313066715000000,  0.687500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 30    coordinates: [  0.625000000000000,  0.313066715000000,  0.687500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 31    coordinates: [  0.125000000000000,  0.813066715000000,  0.687500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 32    coordinates: [  0.625000000000000,  0.813066715000000,  0.687500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 33    coordinates: [  0.436933285000000,  0.375000000000000,  0.062500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 34    coordinates: [  0.936933285000000,  0.375000000000000,  0.062500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 35    coordinates: [  0.436933285000000,  0.875000000000000,  0.062500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 36    coordinates: [  0.936933285000000,  0.875000000000000,  0.062500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 37    coordinates: [  0.436933285000000,  0.375000000000000,  0.562500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 38    coordinates: [  0.936933285000000,  0.375000000000000,  0.562500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 39    coordinates: [  0.436933285000000,  0.875000000000000,  0.562500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 40    coordinates: [  0.936933285000000,  0.875000000000000,  0.562500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 41    coordinates: [  0.125000000000000,  0.436933285000000,  0.437500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 42    coordinates: [  0.625000000000000,  0.436933285000000,  0.437500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 43    coordinates: [  0.125000000000000,  0.936933285000000,  0.437500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 44    coordinates: [  0.625000000000000,  0.936933285000000,  0.437500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 45    coordinates: [  0.125000000000000,  0.436933285000000,  0.937500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 46    coordinates: [  0.625000000000000,  0.436933285000000,  0.937500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 47    coordinates: [  0.125000000000000,  0.936933285000000,  0.937500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 48    coordinates: [  0.625000000000000,  0.936933285000000,  0.937500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 49    coordinates: [  0.063066715000000,  0.125000000000000,  0.062500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 50    coordinates: [  0.563066715000000,  0.125000000000000,  0.062500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 51    coordinates: [  0.063066715000000,  0.625000000000000,  0.062500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 52    coordinates: [  0.563066715000000,  0.625000000000000,  0.062500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 53    coordinates: [  0.063066715000000,  0.125000000000000,  0.562500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 54    coordinates: [  0.563066715000000,  0.125000000000000,  0.562500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 55    coordinates: [  0.063066715000000,  0.625000000000000,  0.562500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 56    coordinates: [  0.563066715000000,  0.625000000000000,  0.562500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 57    coordinates: [  0.375000000000000,  0.063066715000000,  0.437500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 58    coordinates: [  0.875000000000000,  0.063066715000000,  0.437500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 59    coordinates: [  0.375000000000000,  0.563066715000000,  0.437500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 60    coordinates: [  0.875000000000000,  0.563066715000000,  0.437500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 61    coordinates: [  0.375000000000000,  0.063066715000000,  0.937500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 62    coordinates: [  0.875000000000000,  0.063066715000000,  0.937500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 63    coordinates: [  0.375000000000000,  0.563066715000000,  0.937500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 64    coordinates: [  0.875000000000000,  0.563066715000000,  0.937500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: Na # 65    coordinates: [  0.250000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 66    coordinates: [  0.750000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 67    coordinates: [  0.250000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 68    coordinates: [  0.750000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 69    coordinates: [  0.250000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 70    coordinates: [  0.750000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 71    coordinates: [  0.250000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 72    coordinates: [  0.750000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 81    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 82    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 83    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 84    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 85    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 86    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 87    coordinates: [  0.000000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 88    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: P  # 97    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 98    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 99    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 100    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 101    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 102    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 103    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 104    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 105    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 105  - symbol: P  # 106    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 105  - symbol: P  # 107    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 105  - symbol: P  # 108    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 105  - symbol: P  # 109    coordinates: [  0.000000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 105  - symbol: P  # 110    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 105  - symbol: P  # 111    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 105  - symbol: P  # 112    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 105  - symbol: P  # 113    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 114    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 115    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 116    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 117    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 118    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 119    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 120    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 121    coordinates: [  0.250000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 105  - symbol: P  # 122    coordinates: [  0.750000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 105  - symbol: P  # 123    coordinates: [  0.250000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 105  - symbol: P  # 124    coordinates: [  0.750000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 105  - symbol: P  # 125    coordinates: [  0.250000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 105  - symbol: P  # 126    coordinates: [  0.750000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 105  - symbol: P  # 127    coordinates: [  0.250000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 105  - symbol: P  # 128    coordinates: [  0.750000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 105born_effective_charge:- # 1 (N)  - [ -1.844867440000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -3.276081940000000,  1.130309080000000 ]  - [  0.000000000000000,  1.139641660000000, -2.442105040000000 ]- # 2 (N)  - [ -3.276081940000000,  0.000000000000000,  1.130309080000000 ]  - [  0.000000000000000, -1.844867440000000, -0.000000000000000 ]  - [  1.139641660000000, -0.000000000000000, -2.442105040000000 ]- # 3 (N)  - [ -1.844867440000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -3.276081940000000, -1.130309080000000 ]  - [ -0.000000000000000, -1.139641660000000, -2.442105040000000 ]- # 4 (N)  - [ -3.276081940000001, -0.000000000000000, -1.130309080000000 ]  - [  0.000000000000000, -1.844867440000000,  0.000000000000000 ]  - [ -1.139641660000000, -0.000000000000000, -2.442105040000000 ]- # 5 (Na)  - [  1.027635360000000, -0.011198530000000, -0.000000000000000 ]  - [  0.011198530000000,  1.027635360000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.138522170000000 ]- # 6 (Na)  - [  1.027635360000000,  0.011198530000000, -0.000000000000000 ]  - [ -0.011198530000000,  1.027635360000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.138522170000000 ]- # 7 (P)  - [  4.093314010000000, -0.947083300000000, -0.000000000000000 ]  - [  0.947083300000000,  4.093314010000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.745687920000000 ]- # 8 (P)  - [  4.093314010000000,  0.947083300000000,  0.000000000000000 ]  - [ -0.947083300000000,  4.093314010000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.745687920000001 ]dielectric_constant:  - [  4.067059150000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.067059150000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.009713340000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1600854400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0029329200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0024312300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0007736200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005060900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005332100000000,  0.0000000000000000,  0.0000000000000000 ]  - 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[   0.0012643600000000,  0.0003992800000000, -0.0000026100000000 ]  - [  -0.0010482200000000, -0.0002692700000000, -0.0000509800000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1618590700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0028806500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0024676600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007245400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005515700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004894200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005241600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003946500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0173354100000000, -0.0111357200000000,  0.0214345100000000 ]  - [  -0.0048914800000000,  0.0017299700000000, -0.0016356900000000 ]  - [  -0.0001155600000000,  0.0001966600000000,  0.0011013900000000 ]  - 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