# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2e29aff6-761b-4443-9757-50e6ee8989bf/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 Au2O3 / Fdd2 (43) / materials id 27253](https://mdr.nims.go.jp/datasets/54289ef7-7f02-4953-8d82-c48d2d51f1e5)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Fdd2"  number: 43  Hall_symbol: "F 2 -2d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     0.000000000000000,     6.407338145000000,     1.955115985000000 ] # a  - [     5.233931615000000,     0.000000000000000,     1.955115985000000 ] # b  - [     5.233931615000000,     6.407338145000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.437405440000000,  0.437405440000000,  0.562594560000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.687405440000000,  0.687405440000000,  0.812594560000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.308064060000000,  0.937536100000000,  0.527556240000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.937536100000000,  0.308064060000000,  0.226843600000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.722443760000000,  0.023156400000000,  0.941935940000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.023156400000000,  0.722443760000000,  0.312463900000000 ]    mass: 15.999400  - symbol: Au # 7    coordinates: [  0.667356550000000,  0.842537770000000,  0.424333590000000 ]    mass: 196.966569  - symbol: Au # 8    coordinates: [  0.842537770000000,  0.667356550000000,  0.065772090000000 ]    mass: 196.966569  - symbol: Au # 9    coordinates: [  0.184227910000000,  0.825666410000000,  0.407462230000000 ]    mass: 196.966569  - symbol: Au # 10    coordinates: [  0.825666410000000,  0.184227910000000,  0.582643450000000 ]    mass: 196.966569  reciprocal_lattice: # without 2pi  - [    -0.095530480101620,     0.078035525624659,     0.255739303364143 ] # a*  - [     0.095530480101621,    -0.078035525624659,     0.255739303364143 ] # b*  - [     0.095530480101620,     0.078035525624659,    -0.255739303364143 ] # c*unit_cell:  lattice:  - [    10.467863230000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.814676290000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.910231970000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.937405440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.687405440000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.732546170000000,  0.917810150000000,  0.122800080000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.267453830000000,  0.082189850000000,  0.122800080000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.482546170000000,  0.832189850000000,  0.372800080000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.517453830000000,  0.167810150000000,  0.372800080000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.437405440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.187405440000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.732546170000000,  0.417810150000000,  0.622800080000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 10    coordinates: [  0.267453830000000,  0.582189850000000,  0.622800080000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 11    coordinates: [  0.482546170000000,  0.332189850000000,  0.872800080000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 12    coordinates: [  0.517453830000000,  0.667810150000000,  0.872800080000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.437405440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.187405440000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.232546170000000,  0.917810150000000,  0.622800080000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.767453830000000,  0.082189850000000,  0.622800080000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.982546170000000,  0.832189850000000,  0.872800080000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.017453830000000,  0.167810150000000,  0.872800080000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.937405440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.687405440000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.232546170000000,  0.417810150000000,  0.122800080000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.767453830000000,  0.582189850000000,  0.122800080000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.982546170000000,  0.332189850000000,  0.372800080000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.017453830000000,  0.667810150000000,  0.372800080000000 ]    mass: 15.999400    reduced_to: 6  - symbol: Au # 25    coordinates: [  0.633435680000000,  0.045845070000000,  0.254947160000000 ]    mass: 196.966569    reduced_to: 25  - symbol: Au # 26    coordinates: [  0.366564320000000,  0.954154930000000,  0.254947160000000 ]    mass: 196.966569    reduced_to: 26  - symbol: Au # 27    coordinates: [  0.616564320000000,  0.795845070000000,  0.004947160000000 ]    mass: 196.966569    reduced_to: 27  - symbol: Au # 28    coordinates: [  0.383435680000000,  0.204154930000000,  0.004947160000000 ]    mass: 196.966569    reduced_to: 28  - symbol: Au # 29    coordinates: [  0.633435680000000,  0.545845070000000,  0.754947160000000 ]    mass: 196.966569    reduced_to: 25  - symbol: Au # 30    coordinates: [  0.366564320000000,  0.454154930000000,  0.754947160000000 ]    mass: 196.966569    reduced_to: 26  - symbol: Au # 31    coordinates: [  0.616564320000000,  0.295845070000000,  0.504947160000000 ]    mass: 196.966569    reduced_to: 27  - symbol: Au # 32    coordinates: [  0.383435680000000,  0.704154930000000,  0.504947160000000 ]    mass: 196.966569    reduced_to: 28  - symbol: Au # 33    coordinates: [  0.133435680000000,  0.045845070000000,  0.754947160000000 ]    mass: 196.966569    reduced_to: 25  - symbol: Au # 34    coordinates: [  0.866564320000000,  0.954154930000000,  0.754947160000000 ]    mass: 196.966569    reduced_to: 26  - symbol: Au # 35    coordinates: [  0.116564320000000,  0.795845070000000,  0.504947160000000 ]    mass: 196.966569    reduced_to: 27  - symbol: Au # 36    coordinates: [  0.883435680000000,  0.204154930000000,  0.504947160000000 ]    mass: 196.966569    reduced_to: 28  - symbol: Au # 37    coordinates: [  0.133435680000000,  0.545845070000000,  0.254947160000000 ]    mass: 196.966569    reduced_to: 25  - symbol: Au # 38    coordinates: [  0.866564320000000,  0.454154930000000,  0.254947160000000 ]    mass: 196.966569    reduced_to: 26  - symbol: Au # 39    coordinates: [  0.116564320000000,  0.295845070000000,  0.004947160000000 ]    mass: 196.966569    reduced_to: 27  - symbol: Au # 40    coordinates: [  0.883435680000000,  0.704154930000000,  0.004947160000000 ]    mass: 196.966569    reduced_to: 28supercell:  lattice:  - [    10.467863230000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.814676290000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.730695910000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.312468480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.645801813333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.979135146666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.229135146666667 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.562468480000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.895801813333333 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.732546170000000,  0.917810150000000,  0.040933360000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.732546170000000,  0.917810150000000,  0.374266693333333 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.732546170000000,  0.917810150000000,  0.707600026666667 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.267453830000000,  0.082189850000000,  0.040933360000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.267453830000000,  0.082189850000000,  0.374266693333333 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.267453830000000,  0.082189850000000,  0.707600026666667 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.482546170000000,  0.832189850000000,  0.124266693333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.482546170000000,  0.832189850000000,  0.457600026666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.482546170000000,  0.832189850000000,  0.790933360000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.517453830000000,  0.167810150000000,  0.124266693333333 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.517453830000000,  0.167810150000000,  0.457600026666667 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 18    coordinates: [  0.517453830000000,  0.167810150000000,  0.790933360000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.145801813333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.479135146666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.812468480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.250000000000000,  0.750000000000000,  0.062468480000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.395801813333333 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 24    coordinates: [  0.250000000000000,  0.750000000000000,  0.729135146666667 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 25    coordinates: [  0.732546170000000,  0.417810150000000,  0.207600026666667 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.732546170000000,  0.417810150000000,  0.540933360000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 27    coordinates: [  0.732546170000000,  0.417810150000000,  0.874266693333333 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 28    coordinates: [  0.267453830000000,  0.582189850000000,  0.207600026666667 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.267453830000000,  0.582189850000000,  0.540933360000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 30    coordinates: [  0.267453830000000,  0.582189850000000,  0.874266693333333 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.482546170000000,  0.332189850000000,  0.290933360000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 32    coordinates: [  0.482546170000000,  0.332189850000000,  0.624266693333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 33    coordinates: [  0.482546170000000,  0.332189850000000,  0.957600026666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 34    coordinates: [  0.517453830000000,  0.667810150000000,  0.290933360000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 35    coordinates: [  0.517453830000000,  0.667810150000000,  0.624266693333333 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 36    coordinates: [  0.517453830000000,  0.667810150000000,  0.957600026666667 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.145801813333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.479135146666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.812468480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.062468480000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 41    coordinates: [  0.750000000000000,  0.250000000000000,  0.395801813333333 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.729135146666667 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 43    coordinates: [  0.232546170000000,  0.917810150000000,  0.207600026666667 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 44    coordinates: [  0.232546170000000,  0.917810150000000,  0.540933360000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 45    coordinates: [  0.232546170000000,  0.917810150000000,  0.874266693333333 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 46    coordinates: [  0.767453830000000,  0.082189850000000,  0.207600026666667 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.767453830000000,  0.082189850000000,  0.540933360000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 48    coordinates: [  0.767453830000000,  0.082189850000000,  0.874266693333333 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 49    coordinates: [  0.982546170000000,  0.832189850000000,  0.290933360000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 50    coordinates: [  0.982546170000000,  0.832189850000000,  0.624266693333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 51    coordinates: [  0.982546170000000,  0.832189850000000,  0.957600026666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 52    coordinates: [  0.017453830000000,  0.167810150000000,  0.290933360000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 53    coordinates: [  0.017453830000000,  0.167810150000000,  0.624266693333333 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 54    coordinates: [  0.017453830000000,  0.167810150000000,  0.957600026666667 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.312468480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 56    coordinates: [  0.000000000000000,  0.500000000000000,  0.645801813333333 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 57    coordinates: [  0.000000000000000,  0.500000000000000,  0.979135146666667 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 58    coordinates: [  0.750000000000000,  0.750000000000000,  0.229135146666667 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 59    coordinates: [  0.750000000000000,  0.750000000000000,  0.562468480000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 60    coordinates: [  0.750000000000000,  0.750000000000000,  0.895801813333333 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 61    coordinates: [  0.232546170000000,  0.417810150000000,  0.040933360000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 62    coordinates: [  0.232546170000000,  0.417810150000000,  0.374266693333333 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 63    coordinates: [  0.232546170000000,  0.417810150000000,  0.707600026666667 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 64    coordinates: [  0.767453830000000,  0.582189850000000,  0.040933360000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 65    coordinates: [  0.767453830000000,  0.582189850000000,  0.374266693333333 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 66    coordinates: [  0.767453830000000,  0.582189850000000,  0.707600026666667 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 67    coordinates: [  0.982546170000000,  0.332189850000000,  0.124266693333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 68    coordinates: [  0.982546170000000,  0.332189850000000,  0.457600026666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 69    coordinates: [  0.982546170000000,  0.332189850000000,  0.790933360000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 70    coordinates: [  0.017453830000000,  0.667810150000000,  0.124266693333333 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 71    coordinates: [  0.017453830000000,  0.667810150000000,  0.457600026666667 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 72    coordinates: [  0.017453830000000,  0.667810150000000,  0.790933360000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Au # 73    coordinates: [  0.633435680000000,  0.045845070000000,  0.084982386666667 ]    mass: 196.966569    reduced_to: 73  - symbol: Au # 74    coordinates: [  0.633435680000000,  0.045845070000000,  0.418315720000000 ]    mass: 196.966569    reduced_to: 73  - symbol: Au # 75    coordinates: [  0.633435680000000,  0.045845070000000,  0.751649053333333 ]    mass: 196.966569    reduced_to: 73  - symbol: Au # 76    coordinates: [  0.366564320000000,  0.954154930000000,  0.084982386666667 ]    mass: 196.966569    reduced_to: 76  - symbol: Au # 77    coordinates: [  0.366564320000000,  0.954154930000000,  0.418315720000000 ]    mass: 196.966569    reduced_to: 76  - symbol: Au # 78    coordinates: [  0.366564320000000,  0.954154930000000,  0.751649053333333 ]    mass: 196.966569    reduced_to: 76  - symbol: Au # 79    coordinates: [  0.616564320000000,  0.795845070000000,  0.001649053333333 ]    mass: 196.966569    reduced_to: 79  - symbol: Au # 80    coordinates: [  0.616564320000000,  0.795845070000000,  0.334982386666667 ]    mass: 196.966569    reduced_to: 79  - symbol: Au # 81    coordinates: [  0.616564320000000,  0.795845070000000,  0.668315720000000 ]    mass: 196.966569    reduced_to: 79  - symbol: Au # 82    coordinates: [  0.383435680000000,  0.204154930000000,  0.001649053333333 ]    mass: 196.966569    reduced_to: 82  - symbol: Au # 83    coordinates: [  0.383435680000000,  0.204154930000000,  0.334982386666667 ]    mass: 196.966569    reduced_to: 82  - symbol: Au # 84    coordinates: [  0.383435680000000,  0.204154930000000,  0.668315720000000 ]    mass: 196.966569    reduced_to: 82  - symbol: Au # 85    coordinates: [  0.633435680000000,  0.545845070000000,  0.251649053333333 ]    mass: 196.966569    reduced_to: 73  - symbol: Au # 86    coordinates: [  0.633435680000000,  0.545845070000000,  0.584982386666667 ]    mass: 196.966569    reduced_to: 73  - symbol: Au # 87    coordinates: [  0.633435680000000,  0.545845070000000,  0.918315720000000 ]    mass: 196.966569    reduced_to: 73  - symbol: Au # 88    coordinates: [  0.366564320000000,  0.454154930000000,  0.251649053333333 ]    mass: 196.966569    reduced_to: 76  - symbol: Au # 89    coordinates: [  0.366564320000000,  0.454154930000000,  0.584982386666667 ]    mass: 196.966569    reduced_to: 76  - symbol: Au # 90    coordinates: [  0.366564320000000,  0.454154930000000,  0.918315720000000 ]    mass: 196.966569    reduced_to: 76  - symbol: Au # 91    coordinates: [  0.616564320000000,  0.295845070000000,  0.168315720000000 ]    mass: 196.966569    reduced_to: 79  - symbol: Au # 92    coordinates: [  0.616564320000000,  0.295845070000000,  0.501649053333333 ]    mass: 196.966569    reduced_to: 79  - symbol: Au # 93    coordinates: [  0.616564320000000,  0.295845070000000,  0.834982386666667 ]    mass: 196.966569    reduced_to: 79  - symbol: Au # 94    coordinates: [  0.383435680000000,  0.704154930000000,  0.168315720000000 ]    mass: 196.966569    reduced_to: 82  - symbol: Au # 95    coordinates: [  0.383435680000000,  0.704154930000000,  0.501649053333333 ]    mass: 196.966569    reduced_to: 82  - symbol: Au # 96    coordinates: [  0.383435680000000,  0.704154930000000,  0.834982386666667 ]    mass: 196.966569    reduced_to: 82  - symbol: Au # 97    coordinates: [  0.133435680000000,  0.045845070000000,  0.251649053333333 ]    mass: 196.966569    reduced_to: 73  - symbol: Au # 98    coordinates: [  0.133435680000000,  0.045845070000000,  0.584982386666667 ]    mass: 196.966569    reduced_to: 73  - symbol: Au # 99    coordinates: [  0.133435680000000,  0.045845070000000,  0.918315720000000 ]    mass: 196.966569    reduced_to: 73  - symbol: Au # 100    coordinates: [  0.866564320000000,  0.954154930000000,  0.251649053333333 ]    mass: 196.966569    reduced_to: 76  - symbol: Au # 101    coordinates: [  0.866564320000000,  0.954154930000000,  0.584982386666667 ]    mass: 196.966569    reduced_to: 76  - symbol: Au # 102    coordinates: [  0.866564320000000,  0.954154930000000,  0.918315720000000 ]    mass: 196.966569    reduced_to: 76  - symbol: Au # 103    coordinates: [  0.116564320000000,  0.795845070000000,  0.168315720000000 ]    mass: 196.966569    reduced_to: 79  - symbol: Au # 104    coordinates: [  0.116564320000000,  0.795845070000000,  0.501649053333333 ]    mass: 196.966569    reduced_to: 79  - symbol: Au # 105    coordinates: [  0.116564320000000,  0.795845070000000,  0.834982386666667 ]    mass: 196.966569    reduced_to: 79  - symbol: Au # 106    coordinates: [  0.883435680000000,  0.204154930000000,  0.168315720000000 ]    mass: 196.966569    reduced_to: 82  - symbol: Au # 107    coordinates: [  0.883435680000000,  0.204154930000000,  0.501649053333333 ]    mass: 196.966569    reduced_to: 82  - symbol: Au # 108    coordinates: [  0.883435680000000,  0.204154930000000,  0.834982386666667 ]    mass: 196.966569    reduced_to: 82  - symbol: Au # 109    coordinates: [  0.133435680000000,  0.545845070000000,  0.084982386666667 ]    mass: 196.966569    reduced_to: 73  - symbol: Au # 110    coordinates: [  0.133435680000000,  0.545845070000000,  0.418315720000000 ]    mass: 196.966569    reduced_to: 73  - symbol: Au # 111    coordinates: [  0.133435680000000,  0.545845070000000,  0.751649053333333 ]    mass: 196.966569    reduced_to: 73  - symbol: Au # 112    coordinates: [  0.866564320000000,  0.454154930000000,  0.084982386666667 ]    mass: 196.966569    reduced_to: 76  - symbol: Au # 113    coordinates: [  0.866564320000000,  0.454154930000000,  0.418315720000000 ]    mass: 196.966569    reduced_to: 76  - symbol: Au # 114    coordinates: [  0.866564320000000,  0.454154930000000,  0.751649053333333 ]    mass: 196.966569    reduced_to: 76  - symbol: Au # 115    coordinates: [  0.116564320000000,  0.295845070000000,  0.001649053333333 ]    mass: 196.966569    reduced_to: 79  - symbol: Au # 116    coordinates: [  0.116564320000000,  0.295845070000000,  0.334982386666667 ]    mass: 196.966569    reduced_to: 79  - symbol: Au # 117    coordinates: [  0.116564320000000,  0.295845070000000,  0.668315720000000 ]    mass: 196.966569    reduced_to: 79  - symbol: Au # 118    coordinates: [  0.883435680000000,  0.704154930000000,  0.001649053333333 ]    mass: 196.966569    reduced_to: 82  - symbol: Au # 119    coordinates: [  0.883435680000000,  0.704154930000000,  0.334982386666667 ]    mass: 196.966569    reduced_to: 82  - symbol: Au # 120    coordinates: [  0.883435680000000,  0.704154930000000,  0.668315720000000 ]    mass: 196.966569    reduced_to: 82displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1826595600000000, -0.0491542300000000, -0.0039515200000000 ]  - [  -0.0003246500000000, -0.0001868200000000, -0.0008113000000000 ]  - [  -0.0003246700000000, -0.0001943700000000, -0.0008112700000000 ]  - 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