# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5be63acd-c93d-4376-b4e5-3b96bdc67e01/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 FeP2 / Pnnm (58) / materials id 20027](https://mdr.nims.go.jp/datasets/ac730231-8d77-4f88-8b3c-77730d0c8541)

## 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: "Pnnm"  number: 58  Hall_symbol: "-P 2 2n"supercell_matrix:- [   3,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   4 ]primitive_cell:  lattice:  - [     4.918016280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.575943740000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     2.680321410000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.328508330000000,  0.866711990000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.671491670000000,  0.133288010000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.171491670000000,  0.366711990000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.828508330000000,  0.633288010000000,  0.000000000000000 ]    mass: 30.973762  - symbol: Fe # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000  - symbol: Fe # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000  reciprocal_lattice: # without 2pi  - [     0.203334015803624,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.179341838194372,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.373089584058503 ] # c*unit_cell:  lattice:  - [     4.918016280000000,    -0.000000000000000,     0.000000000000000 ] # a  - [    -0.000000000000000,     5.575943740000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     2.680321410000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.328508330000000,  0.866711990000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.671491670000000,  0.133288010000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.171491670000000,  0.366711990000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.828508330000000,  0.633288010000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: Fe # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 5  - symbol: Fe # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 6supercell:  lattice:  - [    14.754048839999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.151887479999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.721285640000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.109502776666667,  0.433355995000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.442836110000000,  0.433355995000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.776169443333333,  0.433355995000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.109502776666667,  0.933355995000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 5    coordinates: [  0.442836110000000,  0.933355995000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.776169443333333,  0.933355995000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 7    coordinates: [  0.109502776666667,  0.433355995000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 8    coordinates: [  0.442836110000000,  0.433355995000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 9    coordinates: [  0.776169443333333,  0.433355995000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 10    coordinates: [  0.109502776666667,  0.933355995000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 11    coordinates: [  0.442836110000000,  0.933355995000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 12    coordinates: [  0.776169443333333,  0.933355995000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 13    coordinates: [  0.109502776666667,  0.433355995000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 14    coordinates: [  0.442836110000000,  0.433355995000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 15    coordinates: [  0.776169443333333,  0.433355995000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 16    coordinates: [  0.109502776666667,  0.933355995000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 17    coordinates: [  0.442836110000000,  0.933355995000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 18    coordinates: [  0.776169443333333,  0.933355995000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 19    coordinates: [  0.109502776666667,  0.433355995000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 20    coordinates: [  0.442836110000000,  0.433355995000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 21    coordinates: [  0.776169443333333,  0.433355995000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 22    coordinates: [  0.109502776666667,  0.933355995000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 23    coordinates: [  0.442836110000000,  0.933355995000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 24    coordinates: [  0.776169443333333,  0.933355995000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 25    coordinates: [  0.223830556666667,  0.066644005000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.557163890000000,  0.066644005000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.890497223333333,  0.066644005000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 28    coordinates: [  0.223830556666667,  0.566644005000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 29    coordinates: [  0.557163890000000,  0.566644005000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 30    coordinates: [  0.890497223333333,  0.566644005000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 31    coordinates: [  0.223830556666667,  0.066644005000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 32    coordinates: [  0.557163890000000,  0.066644005000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 33    coordinates: [  0.890497223333333,  0.066644005000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 34    coordinates: [  0.223830556666667,  0.566644005000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 35    coordinates: [  0.557163890000000,  0.566644005000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 36    coordinates: [  0.890497223333333,  0.566644005000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 37    coordinates: [  0.223830556666667,  0.066644005000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 38    coordinates: [  0.557163890000000,  0.066644005000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 39    coordinates: [  0.890497223333333,  0.066644005000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 40    coordinates: [  0.223830556666667,  0.566644005000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 41    coordinates: [  0.557163890000000,  0.566644005000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 42    coordinates: [  0.890497223333333,  0.566644005000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 43    coordinates: [  0.223830556666667,  0.066644005000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 44    coordinates: [  0.557163890000000,  0.066644005000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 45    coordinates: [  0.890497223333333,  0.066644005000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 46    coordinates: [  0.223830556666667,  0.566644005000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 47    coordinates: [  0.557163890000000,  0.566644005000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 48    coordinates: [  0.890497223333333,  0.566644005000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 49    coordinates: [  0.057163890000000,  0.183355995000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 50    coordinates: [  0.390497223333333,  0.183355995000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 51    coordinates: [  0.723830556666667,  0.183355995000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 52    coordinates: [  0.057163890000000,  0.683355995000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 53    coordinates: [  0.390497223333333,  0.683355995000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 54    coordinates: [  0.723830556666667,  0.683355995000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 55    coordinates: [  0.057163890000000,  0.183355995000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 56    coordinates: [  0.390497223333333,  0.183355995000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 57    coordinates: [  0.723830556666667,  0.183355995000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 58    coordinates: [  0.057163890000000,  0.683355995000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 59    coordinates: [  0.390497223333333,  0.683355995000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 60    coordinates: [  0.723830556666667,  0.683355995000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 61    coordinates: [  0.057163890000000,  0.183355995000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 62    coordinates: [  0.390497223333333,  0.183355995000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 63    coordinates: [  0.723830556666667,  0.183355995000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 64    coordinates: [  0.057163890000000,  0.683355995000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 65    coordinates: [  0.390497223333333,  0.683355995000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 66    coordinates: [  0.723830556666667,  0.683355995000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 67    coordinates: [  0.057163890000000,  0.183355995000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 68    coordinates: [  0.390497223333333,  0.183355995000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 69    coordinates: [  0.723830556666667,  0.183355995000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 70    coordinates: [  0.057163890000000,  0.683355995000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 71    coordinates: [  0.390497223333333,  0.683355995000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 72    coordinates: [  0.723830556666667,  0.683355995000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 73    coordinates: [  0.276169443333333,  0.316644005000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 74    coordinates: [  0.609502776666667,  0.316644005000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 75    coordinates: [  0.942836110000000,  0.316644005000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 76    coordinates: [  0.276169443333333,  0.816644005000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 77    coordinates: [  0.609502776666667,  0.816644005000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 78    coordinates: [  0.942836110000000,  0.816644005000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 79    coordinates: [  0.276169443333333,  0.316644005000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 80    coordinates: [  0.609502776666667,  0.316644005000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 81    coordinates: [  0.942836110000000,  0.316644005000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 82    coordinates: [  0.276169443333333,  0.816644005000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 83    coordinates: [  0.609502776666667,  0.816644005000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 84    coordinates: [  0.942836110000000,  0.816644005000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 85    coordinates: [  0.276169443333333,  0.316644005000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 86    coordinates: [  0.609502776666667,  0.316644005000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 87    coordinates: [  0.942836110000000,  0.316644005000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 88    coordinates: [  0.276169443333333,  0.816644005000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 89    coordinates: [  0.609502776666667,  0.816644005000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 90    coordinates: [  0.942836110000000,  0.816644005000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 91    coordinates: [  0.276169443333333,  0.316644005000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 92    coordinates: [  0.609502776666667,  0.316644005000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 93    coordinates: [  0.942836110000000,  0.316644005000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 94    coordinates: [  0.276169443333333,  0.816644005000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 95    coordinates: [  0.609502776666667,  0.816644005000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 96    coordinates: [  0.942836110000000,  0.816644005000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: Fe # 97    coordinates: [  0.166666666666667,  0.250000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 98    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 99    coordinates: [  0.833333333333333,  0.250000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 100    coordinates: [  0.166666666666667,  0.750000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 101    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 102    coordinates: [  0.833333333333333,  0.750000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 103    coordinates: [  0.166666666666667,  0.250000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 104    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 105    coordinates: [  0.833333333333333,  0.250000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 106    coordinates: [  0.166666666666667,  0.750000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 107    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 108    coordinates: [  0.833333333333333,  0.750000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 109    coordinates: [  0.166666666666667,  0.250000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 110    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 111    coordinates: [  0.833333333333333,  0.250000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 112    coordinates: [  0.166666666666667,  0.750000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 113    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 114    coordinates: [  0.833333333333333,  0.750000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 115    coordinates: [  0.166666666666667,  0.250000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 116    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 117    coordinates: [  0.833333333333333,  0.250000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 118    coordinates: [  0.166666666666667,  0.750000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 119    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 120    coordinates: [  0.833333333333333,  0.750000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 97  - symbol: Fe # 121    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 122    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 123    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 124    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 125    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 126    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 127    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 128    coordinates: [  0.333333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 129    coordinates: [  0.666666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 130    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 131    coordinates: [  0.333333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 132    coordinates: [  0.666666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 133    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 134    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 135    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 136    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 137    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 138    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 139    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 140    coordinates: [  0.333333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 141    coordinates: [  0.666666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 142    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 143    coordinates: [  0.333333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 121  - symbol: Fe # 144    coordinates: [  0.666666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 121born_effective_charge:- # 1 (P)  - [  3.074629480000000, -0.424904470000000,  0.000000000000000 ]  - [ -0.235618110000000,  2.829870790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.529547600000000 ]- # 2 (P)  - [  3.074629480000000, -0.424904470000000,  0.000000000000000 ]  - [ -0.235618110000000,  2.829870790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.529547600000000 ]- # 3 (P)  - [  3.074629480000000,  0.424904470000000,  0.000000000000000 ]  - [  0.235618110000000,  2.829870790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.529547600000000 ]- # 4 (P)  - [  3.074629480000000,  0.424904470000000,  0.000000000000000 ]  - [  0.235618110000000,  2.829870790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.529547600000000 ]- # 5 (Fe)  - [ -6.149258960000000, -0.083124680000000,  0.000000000000000 ]  - [ -1.100639000000000, -5.659741580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -7.059095190000000 ]- # 6 (Fe)  - [ -6.149258960000000,  0.083124680000000,  0.000000000000000 ]  - 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