# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a7432ce1-518a-4727-847c-dcaeb33e3a21/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 MgSiO3 / Pbcn (60) / materials id 5026](https://mdr.nims.go.jp/datasets/a1dc50b6-124f-419a-93bc-68fb5a4395b8)

## 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: "Pbcn"  number: 60  Hall_symbol: "-P 2n 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.294165740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.742769810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.333888980000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.149964700000000,  0.025535510000000,  0.210385160000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.350035300000000,  0.474464490000000,  0.710385160000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.850035300000000,  0.025535510000000,  0.289614840000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.649964700000000,  0.474464490000000,  0.789614840000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.850035300000000,  0.974464490000000,  0.789614840000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.649964700000000,  0.525535510000000,  0.289614840000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.149964700000000,  0.974464490000000,  0.710385160000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.350035300000000,  0.525535510000000,  0.210385160000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.123047760000000,  0.749160480000000,  0.430290420000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.376952240000000,  0.750839520000000,  0.930290420000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.876952240000000,  0.749160480000000,  0.069709580000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.623047760000000,  0.750839520000000,  0.569709580000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.876952240000000,  0.250839520000000,  0.569709580000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.623047760000000,  0.249160480000000,  0.069709580000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.123047760000000,  0.250839520000000,  0.930290420000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.376952240000000,  0.249160480000000,  0.430290420000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.117222710000000,  0.406201000000000,  0.420883990000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.382777290000000,  0.093799000000000,  0.920883990000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.882777290000000,  0.406201000000000,  0.079116010000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.617222710000000,  0.093799000000000,  0.579116010000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.882777290000000,  0.593799000000000,  0.579116010000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.617222710000000,  0.906201000000000,  0.079116010000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.117222710000000,  0.593799000000000,  0.920883990000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.382777290000000,  0.906201000000000,  0.420883990000000 ]    mass: 15.999400  - symbol: Mg # 25    coordinates: [  0.000000000000000,  0.404605570000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 26    coordinates: [  0.500000000000000,  0.095394430000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Mg # 27    coordinates: [  0.000000000000000,  0.595394430000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Mg # 28    coordinates: [  0.500000000000000,  0.904605570000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 29    coordinates: [  0.000000000000000,  0.235781900000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Mg # 30    coordinates: [  0.500000000000000,  0.264218100000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 31    coordinates: [  0.000000000000000,  0.764218100000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 32    coordinates: [  0.500000000000000,  0.735781900000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Si # 33    coordinates: [  0.291812360000000,  0.408415850000000,  0.433280660000000 ]    mass: 28.085500  - symbol: Si # 34    coordinates: [  0.208187640000000,  0.091584150000000,  0.933280660000000 ]    mass: 28.085500  - symbol: Si # 35    coordinates: [  0.708187640000000,  0.408415850000000,  0.066719340000000 ]    mass: 28.085500  - symbol: Si # 36    coordinates: [  0.791812360000000,  0.091584150000000,  0.566719340000000 ]    mass: 28.085500  - symbol: Si # 37    coordinates: [  0.708187640000000,  0.591584150000000,  0.566719340000000 ]    mass: 28.085500  - symbol: Si # 38    coordinates: [  0.791812360000000,  0.908415850000000,  0.066719340000000 ]    mass: 28.085500  - symbol: Si # 39    coordinates: [  0.291812360000000,  0.591584150000000,  0.933280660000000 ]    mass: 28.085500  - symbol: Si # 40    coordinates: [  0.208187640000000,  0.908415850000000,  0.433280660000000 ]    mass: 28.085500  reciprocal_lattice: # without 2pi  - [     0.107594379955613,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.114380227517394,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.187480467581836 ] # c*unit_cell:  lattice:  - [     9.294165740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.742769810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.333888980000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.149964700000000,  0.025535510000000,  0.210385160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.350035300000000,  0.474464490000000,  0.710385160000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.850035300000000,  0.025535510000000,  0.289614840000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.649964700000000,  0.474464490000000,  0.789614840000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.850035300000000,  0.974464490000000,  0.789614840000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.649964700000000,  0.525535510000000,  0.289614840000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.149964700000000,  0.974464490000000,  0.710385160000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.350035300000000,  0.525535510000000,  0.210385160000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.123047760000000,  0.749160480000000,  0.430290420000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.376952240000000,  0.750839520000000,  0.930290420000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.876952240000000,  0.749160480000000,  0.069709580000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.623047760000000,  0.750839520000000,  0.569709580000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.876952240000000,  0.250839520000000,  0.569709580000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.623047760000000,  0.249160480000000,  0.069709580000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.123047760000000,  0.250839520000000,  0.930290420000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.376952240000000,  0.249160480000000,  0.430290420000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.117222710000000,  0.406201000000000,  0.420883990000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.382777290000000,  0.093799000000000,  0.920883990000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.882777290000000,  0.406201000000000,  0.079116010000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.617222710000000,  0.093799000000000,  0.579116010000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.882777290000000,  0.593799000000000,  0.579116010000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.617222710000000,  0.906201000000000,  0.079116010000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.117222710000000,  0.593799000000000,  0.920883990000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.382777290000000,  0.906201000000000,  0.420883990000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Mg # 25    coordinates: [  0.000000000000000,  0.404605570000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.500000000000000,  0.095394430000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 27    coordinates: [  0.000000000000000,  0.595394430000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 27  - symbol: Mg # 28    coordinates: [  0.500000000000000,  0.904605570000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 28  - symbol: Mg # 29    coordinates: [  0.000000000000000,  0.235781900000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 29  - symbol: Mg # 30    coordinates: [  0.500000000000000,  0.264218100000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 30  - symbol: Mg # 31    coordinates: [  0.000000000000000,  0.764218100000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 31  - symbol: Mg # 32    coordinates: [  0.500000000000000,  0.735781900000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 32  - symbol: Si # 33    coordinates: [  0.291812360000000,  0.408415850000000,  0.433280660000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.208187640000000,  0.091584150000000,  0.933280660000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Si # 35    coordinates: [  0.708187640000000,  0.408415850000000,  0.066719340000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.791812360000000,  0.091584150000000,  0.566719340000000 ]    mass: 28.085500    reduced_to: 36  - symbol: Si # 37    coordinates: [  0.708187640000000,  0.591584150000000,  0.566719340000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 38    coordinates: [  0.791812360000000,  0.908415850000000,  0.066719340000000 ]    mass: 28.085500    reduced_to: 38  - symbol: Si # 39    coordinates: [  0.291812360000000,  0.591584150000000,  0.933280660000000 ]    mass: 28.085500    reduced_to: 39  - symbol: Si # 40    coordinates: [  0.208187640000000,  0.908415850000000,  0.433280660000000 ]    mass: 28.085500    reduced_to: 40supercell:  lattice:  - [     9.294165740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.742769810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.667777960000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.149964700000000,  0.025535510000000,  0.105192580000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.149964700000000,  0.025535510000000,  0.605192580000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.350035300000000,  0.474464490000000,  0.355192580000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.350035300000000,  0.474464490000000,  0.855192580000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.850035300000000,  0.025535510000000,  0.144807420000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.850035300000000,  0.025535510000000,  0.644807420000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.649964700000000,  0.474464490000000,  0.394807420000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.649964700000000,  0.474464490000000,  0.894807420000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.850035300000000,  0.974464490000000,  0.394807420000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.850035300000000,  0.974464490000000,  0.894807420000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.649964700000000,  0.525535510000000,  0.144807420000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.649964700000000,  0.525535510000000,  0.644807420000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.149964700000000,  0.974464490000000,  0.355192580000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.149964700000000,  0.974464490000000,  0.855192580000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.350035300000000,  0.525535510000000,  0.105192580000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.350035300000000,  0.525535510000000,  0.605192580000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.123047760000000,  0.749160480000000,  0.215145210000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.123047760000000,  0.749160480000000,  0.715145210000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.376952240000000,  0.750839520000000,  0.465145210000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.376952240000000,  0.750839520000000,  0.965145210000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.876952240000000,  0.749160480000000,  0.034854790000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.876952240000000,  0.749160480000000,  0.534854790000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.623047760000000,  0.750839520000000,  0.284854790000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.623047760000000,  0.750839520000000,  0.784854790000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.876952240000000,  0.250839520000000,  0.284854790000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.876952240000000,  0.250839520000000,  0.784854790000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.623047760000000,  0.249160480000000,  0.034854790000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.623047760000000,  0.249160480000000,  0.534854790000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.123047760000000,  0.250839520000000,  0.465145210000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.123047760000000,  0.250839520000000,  0.965145210000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.376952240000000,  0.249160480000000,  0.215145210000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.376952240000000,  0.249160480000000,  0.715145210000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.117222710000000,  0.406201000000000,  0.210441995000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.117222710000000,  0.406201000000000,  0.710441995000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.382777290000000,  0.093799000000000,  0.460441995000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.382777290000000,  0.093799000000000,  0.960441995000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.882777290000000,  0.406201000000000,  0.039558005000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.882777290000000,  0.406201000000000,  0.539558005000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.617222710000000,  0.093799000000000,  0.289558005000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.617222710000000,  0.093799000000000,  0.789558005000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.882777290000000,  0.593799000000000,  0.289558005000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.882777290000000,  0.593799000000000,  0.789558005000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.617222710000000,  0.906201000000000,  0.039558005000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.617222710000000,  0.906201000000000,  0.539558005000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.117222710000000,  0.593799000000000,  0.460441995000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.117222710000000,  0.593799000000000,  0.960441995000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.382777290000000,  0.906201000000000,  0.210441995000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.382777290000000,  0.906201000000000,  0.710441995000000 ]    mass: 15.999400    reduced_to: 47  - symbol: Mg # 49    coordinates: [  0.000000000000000,  0.404605570000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 50    coordinates: [  0.000000000000000,  0.404605570000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 51    coordinates: [  0.500000000000000,  0.095394430000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 52    coordinates: [  0.500000000000000,  0.095394430000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 53    coordinates: [  0.000000000000000,  0.595394430000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 53  - symbol: Mg # 54    coordinates: [  0.000000000000000,  0.595394430000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 53  - symbol: Mg # 55    coordinates: [  0.500000000000000,  0.904605570000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 55  - symbol: Mg # 56    coordinates: [  0.500000000000000,  0.904605570000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 55  - symbol: Mg # 57    coordinates: [  0.000000000000000,  0.235781900000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 57  - symbol: Mg # 58    coordinates: [  0.000000000000000,  0.235781900000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 57  - symbol: Mg # 59    coordinates: [  0.500000000000000,  0.264218100000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 59  - symbol: Mg # 60    coordinates: [  0.500000000000000,  0.264218100000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 59  - symbol: Mg # 61    coordinates: [  0.000000000000000,  0.764218100000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 62    coordinates: [  0.000000000000000,  0.764218100000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 63    coordinates: [  0.500000000000000,  0.735781900000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 63  - symbol: Mg # 64    coordinates: [  0.500000000000000,  0.735781900000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 63  - symbol: Si # 65    coordinates: [  0.291812360000000,  0.408415850000000,  0.216640330000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 66    coordinates: [  0.291812360000000,  0.408415850000000,  0.716640330000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 67    coordinates: [  0.208187640000000,  0.091584150000000,  0.466640330000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 68    coordinates: [  0.208187640000000,  0.091584150000000,  0.966640330000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 69    coordinates: [  0.708187640000000,  0.408415850000000,  0.033359670000000 ]    mass: 28.085500    reduced_to: 69  - symbol: Si # 70    coordinates: [  0.708187640000000,  0.408415850000000,  0.533359670000000 ]    mass: 28.085500    reduced_to: 69  - symbol: Si # 71    coordinates: [  0.791812360000000,  0.091584150000000,  0.283359670000000 ]    mass: 28.085500    reduced_to: 71  - symbol: Si # 72    coordinates: [  0.791812360000000,  0.091584150000000,  0.783359670000000 ]    mass: 28.085500    reduced_to: 71  - symbol: Si # 73    coordinates: [  0.708187640000000,  0.591584150000000,  0.283359670000000 ]    mass: 28.085500    reduced_to: 73  - symbol: Si # 74    coordinates: [  0.708187640000000,  0.591584150000000,  0.783359670000000 ]    mass: 28.085500    reduced_to: 73  - symbol: Si # 75    coordinates: [  0.791812360000000,  0.908415850000000,  0.033359670000000 ]    mass: 28.085500    reduced_to: 75  - symbol: Si # 76    coordinates: [  0.791812360000000,  0.908415850000000,  0.533359670000000 ]    mass: 28.085500    reduced_to: 75  - symbol: Si # 77    coordinates: [  0.291812360000000,  0.591584150000000,  0.466640330000000 ]    mass: 28.085500    reduced_to: 77  - symbol: Si # 78    coordinates: [  0.291812360000000,  0.591584150000000,  0.966640330000000 ]    mass: 28.085500    reduced_to: 77  - symbol: Si # 79    coordinates: [  0.208187640000000,  0.908415850000000,  0.216640330000000 ]    mass: 28.085500    reduced_to: 79  - symbol: Si # 80    coordinates: [  0.208187640000000,  0.908415850000000,  0.716640330000000 ]    mass: 28.085500    reduced_to: 79displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1136157700000000,  0.0237467500000000,  0.0024496900000000 ]  - 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