# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cfda29df-59aa-4270-b556-218dae3852fe/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 SrAl2O4 / P6_3 (173) / materials id 5492](https://mdr.nims.go.jp/datasets/f122c728-624e-4937-8ded-450eb40e7965)

## 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: "P6_3"  number: 173  Hall_symbol: "P 6c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.908674310000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -4.454337160000000,     7.715138270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.384415700000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.552318680000000,  0.095041610000000,  0.520162880000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.457277070000000,  0.552318680000000,  0.020162880000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.095041610000000,  0.542722930000000,  0.020162880000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.904958390000000,  0.457277070000000,  0.520162880000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.542722930000000,  0.447681320000000,  0.520162880000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.447681320000000,  0.904958390000000,  0.020162880000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.210368350000000,  0.418593160000000,  0.434749520000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.791775190000000,  0.210368350000000,  0.934749520000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.418593160000000,  0.208224810000000,  0.934749520000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.581406840000000,  0.791775190000000,  0.434749520000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.208224810000000,  0.789631650000000,  0.434749520000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.789631650000000,  0.581406840000000,  0.934749520000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.881112510000000,  0.771013980000000,  0.540074380000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.110098530000000,  0.881112510000000,  0.040074380000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.771013980000000,  0.889901470000000,  0.040074380000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.228986020000000,  0.110098530000000,  0.540074380000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.889901470000000,  0.118887490000000,  0.540074380000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.118887490000000,  0.228986020000000,  0.040074380000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.631094950000000,  0.901440540000000,  0.751119180000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.729654420000000,  0.631094950000000,  0.251119180000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.901440540000000,  0.270345580000000,  0.251119180000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.098559460000000,  0.729654420000000,  0.751119180000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.270345580000000,  0.368905050000000,  0.751119180000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.368905050000000,  0.098559460000000,  0.251119180000000 ]    mass: 15.999400  - symbol: Al # 25    coordinates: [  0.339014390000000,  0.016357320000000,  0.447027150000000 ]    mass: 26.981539  - symbol: Al # 26    coordinates: [  0.322657070000000,  0.339014390000000,  0.947027150000000 ]    mass: 26.981539  - symbol: Al # 27    coordinates: [  0.016357320000000,  0.677342930000000,  0.947027150000000 ]    mass: 26.981539  - symbol: Al # 28    coordinates: [  0.983642680000000,  0.322657070000000,  0.447027150000000 ]    mass: 26.981539  - symbol: Al # 29    coordinates: [  0.677342930000000,  0.660985610000000,  0.447027150000000 ]    mass: 26.981539  - symbol: Al # 30    coordinates: [  0.660985610000000,  0.983642680000000,  0.947027150000000 ]    mass: 26.981539  - symbol: Al # 31    coordinates: [  0.336493570000000,  0.020803550000000,  0.054218180000000 ]    mass: 26.981539  - symbol: Al # 32    coordinates: [  0.315690020000000,  0.336493570000000,  0.554218180000000 ]    mass: 26.981539  - symbol: Al # 33    coordinates: [  0.020803550000000,  0.684309980000000,  0.554218180000000 ]    mass: 26.981539  - symbol: Al # 34    coordinates: [  0.979196450000000,  0.315690020000000,  0.054218180000000 ]    mass: 26.981539  - symbol: Al # 35    coordinates: [  0.684309980000000,  0.663506430000000,  0.054218180000000 ]    mass: 26.981539  - symbol: Al # 36    coordinates: [  0.663506430000000,  0.979196450000000,  0.554218180000000 ]    mass: 26.981539  - symbol: Sr # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.285381580000000 ]    mass: 87.620000  - symbol: Sr # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.785381580000000 ]    mass: 87.620000  - symbol: Sr # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.742916460000000 ]    mass: 87.620000  - symbol: Sr # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.242916460000000 ]    mass: 87.620000  - symbol: Sr # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.758648140000000 ]    mass: 87.620000  - symbol: Sr # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.258648140000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.112250146829301,     0.064807652531834,     0.000000000000000 ] # a*  - [    -0.000000000145493,     0.129615304918174,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.119268895505742 ] # c*unit_cell:  lattice:  - [     8.908674310000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -4.454337160000000,     7.715138270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.384415700000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.552318680000000,  0.095041610000000,  0.520162880000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.457277070000000,  0.552318680000000,  0.020162880000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.095041610000000,  0.542722930000000,  0.020162880000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.904958390000000,  0.457277070000000,  0.520162880000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.542722930000000,  0.447681320000000,  0.520162880000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.447681320000000,  0.904958390000000,  0.020162880000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.210368350000000,  0.418593160000000,  0.434749520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.791775190000000,  0.210368350000000,  0.934749520000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.418593160000000,  0.208224810000000,  0.934749520000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.581406840000000,  0.791775190000000,  0.434749520000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.208224810000000,  0.789631650000000,  0.434749520000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.789631650000000,  0.581406840000000,  0.934749520000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.881112510000000,  0.771013980000000,  0.540074380000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.110098530000000,  0.881112510000000,  0.040074380000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.771013980000000,  0.889901470000000,  0.040074380000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.228986020000000,  0.110098530000000,  0.540074380000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.889901470000000,  0.118887490000000,  0.540074380000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.118887490000000,  0.228986020000000,  0.040074380000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.631094950000000,  0.901440540000000,  0.751119180000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.729654420000000,  0.631094950000000,  0.251119180000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.901440540000000,  0.270345580000000,  0.251119180000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.098559460000000,  0.729654420000000,  0.751119180000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.270345580000000,  0.368905050000000,  0.751119180000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.368905050000000,  0.098559460000000,  0.251119180000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Al # 25    coordinates: [  0.339014390000000,  0.016357320000000,  0.447027150000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.322657070000000,  0.339014390000000,  0.947027150000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 27    coordinates: [  0.016357320000000,  0.677342930000000,  0.947027150000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 28    coordinates: [  0.983642680000000,  0.322657070000000,  0.447027150000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 29    coordinates: [  0.677342930000000,  0.660985610000000,  0.447027150000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.660985610000000,  0.983642680000000,  0.947027150000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Al # 31    coordinates: [  0.336493570000000,  0.020803550000000,  0.054218180000000 ]    mass: 26.981539    reduced_to: 31  - symbol: Al # 32    coordinates: [  0.315690020000000,  0.336493570000000,  0.554218180000000 ]    mass: 26.981539    reduced_to: 32  - symbol: Al # 33    coordinates: [  0.020803550000000,  0.684309980000000,  0.554218180000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 34    coordinates: [  0.979196450000000,  0.315690020000000,  0.054218180000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 35    coordinates: [  0.684309980000000,  0.663506430000000,  0.054218180000000 ]    mass: 26.981539    reduced_to: 35  - symbol: Al # 36    coordinates: [  0.663506430000000,  0.979196450000000,  0.554218180000000 ]    mass: 26.981539    reduced_to: 36  - symbol: Sr # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.285381580000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.785381580000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.742916460000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.242916460000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.758648140000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.258648140000000 ]    mass: 87.620000    reduced_to: 42supercell:  lattice:  - [     8.908674310000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -4.454337160000000,     7.715138270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.768831400000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.552318680000000,  0.095041610000000,  0.260081440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.552318680000000,  0.095041610000000,  0.760081440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.457277070000000,  0.552318680000000,  0.010081440000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.457277070000000,  0.552318680000000,  0.510081440000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.095041610000000,  0.542722930000000,  0.010081440000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.095041610000000,  0.542722930000000,  0.510081440000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.904958390000000,  0.457277070000000,  0.260081440000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.904958390000000,  0.457277070000000,  0.760081440000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.542722930000000,  0.447681320000000,  0.260081440000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.542722930000000,  0.447681320000000,  0.760081440000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.447681320000000,  0.904958390000000,  0.010081440000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.447681320000000,  0.904958390000000,  0.510081440000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.210368350000000,  0.418593160000000,  0.217374760000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.210368350000000,  0.418593160000000,  0.717374760000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.791775190000000,  0.210368350000000,  0.467374760000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.791775190000000,  0.210368350000000,  0.967374760000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.418593160000000,  0.208224810000000,  0.467374760000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.418593160000000,  0.208224810000000,  0.967374760000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.581406840000000,  0.791775190000000,  0.217374760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.581406840000000,  0.791775190000000,  0.717374760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.208224810000000,  0.789631650000000,  0.217374760000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.208224810000000,  0.789631650000000,  0.717374760000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.789631650000000,  0.581406840000000,  0.467374760000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.789631650000000,  0.581406840000000,  0.967374760000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.881112510000000,  0.771013980000000,  0.270037190000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.881112510000000,  0.771013980000000,  0.770037190000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.110098530000000,  0.881112510000000,  0.020037190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.110098530000000,  0.881112510000000,  0.520037190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.771013980000000,  0.889901470000000,  0.020037190000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.771013980000000,  0.889901470000000,  0.520037190000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.228986020000000,  0.110098530000000,  0.270037190000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.228986020000000,  0.110098530000000,  0.770037190000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.889901470000000,  0.118887490000000,  0.270037190000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.889901470000000,  0.118887490000000,  0.770037190000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.118887490000000,  0.228986020000000,  0.020037190000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.118887490000000,  0.228986020000000,  0.520037190000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.631094950000000,  0.901440540000000,  0.375559590000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.631094950000000,  0.901440540000000,  0.875559590000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.729654420000000,  0.631094950000000,  0.125559590000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.729654420000000,  0.631094950000000,  0.625559590000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.901440540000000,  0.270345580000000,  0.125559590000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.901440540000000,  0.270345580000000,  0.625559590000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.098559460000000,  0.729654420000000,  0.375559590000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.098559460000000,  0.729654420000000,  0.875559590000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.270345580000000,  0.368905050000000,  0.375559590000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.270345580000000,  0.368905050000000,  0.875559590000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.368905050000000,  0.098559460000000,  0.125559590000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.368905050000000,  0.098559460000000,  0.625559590000000 ]    mass: 15.999400    reduced_to: 47  - symbol: Al # 49    coordinates: [  0.339014390000000,  0.016357320000000,  0.223513575000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 50    coordinates: [  0.339014390000000,  0.016357320000000,  0.723513575000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 51    coordinates: [  0.322657070000000,  0.339014390000000,  0.473513575000000 ]    mass: 26.981539    reduced_to: 51  - symbol: Al # 52    coordinates: [  0.322657070000000,  0.339014390000000,  0.973513575000000 ]    mass: 26.981539    reduced_to: 51  - symbol: Al # 53    coordinates: [  0.016357320000000,  0.677342930000000,  0.473513575000000 ]    mass: 26.981539    reduced_to: 53  - symbol: Al # 54    coordinates: [  0.016357320000000,  0.677342930000000,  0.973513575000000 ]    mass: 26.981539    reduced_to: 53  - symbol: Al # 55    coordinates: [  0.983642680000000,  0.322657070000000,  0.223513575000000 ]    mass: 26.981539    reduced_to: 55  - symbol: Al # 56    coordinates: [  0.983642680000000,  0.322657070000000,  0.723513575000000 ]    mass: 26.981539    reduced_to: 55  - symbol: Al # 57    coordinates: [  0.677342930000000,  0.660985610000000,  0.223513575000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 58    coordinates: [  0.677342930000000,  0.660985610000000,  0.723513575000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 59    coordinates: [  0.660985610000000,  0.983642680000000,  0.473513575000000 ]    mass: 26.981539    reduced_to: 59  - symbol: Al # 60    coordinates: [  0.660985610000000,  0.983642680000000,  0.973513575000000 ]    mass: 26.981539    reduced_to: 59  - symbol: Al # 61    coordinates: [  0.336493570000000,  0.020803550000000,  0.027109090000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 62    coordinates: [  0.336493570000000,  0.020803550000000,  0.527109090000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 63    coordinates: [  0.315690020000000,  0.336493570000000,  0.277109090000000 ]    mass: 26.981539    reduced_to: 63  - symbol: Al # 64    coordinates: [  0.315690020000000,  0.336493570000000,  0.777109090000000 ]    mass: 26.981539    reduced_to: 63  - symbol: Al # 65    coordinates: [  0.020803550000000,  0.684309980000000,  0.277109090000000 ]    mass: 26.981539    reduced_to: 65  - symbol: Al # 66    coordinates: [  0.020803550000000,  0.684309980000000,  0.777109090000000 ]    mass: 26.981539    reduced_to: 65  - symbol: Al # 67    coordinates: [  0.979196450000000,  0.315690020000000,  0.027109090000000 ]    mass: 26.981539    reduced_to: 67  - symbol: Al # 68    coordinates: [  0.979196450000000,  0.315690020000000,  0.527109090000000 ]    mass: 26.981539    reduced_to: 67  - symbol: Al # 69    coordinates: [  0.684309980000000,  0.663506430000000,  0.027109090000000 ]    mass: 26.981539    reduced_to: 69  - symbol: Al # 70    coordinates: [  0.684309980000000,  0.663506430000000,  0.527109090000000 ]    mass: 26.981539    reduced_to: 69  - symbol: Al # 71    coordinates: [  0.663506430000000,  0.979196450000000,  0.277109090000000 ]    mass: 26.981539    reduced_to: 71  - symbol: Al # 72    coordinates: [  0.663506430000000,  0.979196450000000,  0.777109090000000 ]    mass: 26.981539    reduced_to: 71  - symbol: Sr # 73    coordinates: [  0.666666670000000,  0.333333330000000,  0.142690790000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 74    coordinates: [  0.666666670000000,  0.333333330000000,  0.642690790000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 75    coordinates: [  0.333333330000000,  0.666666670000000,  0.392690790000000 ]    mass: 87.620000    reduced_to: 75  - symbol: Sr # 76    coordinates: [  0.333333330000000,  0.666666670000000,  0.892690790000000 ]    mass: 87.620000    reduced_to: 75  - symbol: Sr # 77    coordinates: [  0.666666670000000,  0.333333330000000,  0.371458230000000 ]    mass: 87.620000    reduced_to: 77  - symbol: Sr # 78    coordinates: [  0.666666670000000,  0.333333330000000,  0.871458230000000 ]    mass: 87.620000    reduced_to: 77  - symbol: Sr # 79    coordinates: [  0.333333330000000,  0.666666670000000,  0.121458230000000 ]    mass: 87.620000    reduced_to: 79  - symbol: Sr # 80    coordinates: [  0.333333330000000,  0.666666670000000,  0.621458230000000 ]    mass: 87.620000    reduced_to: 79  - symbol: Sr # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.379324070000000 ]    mass: 87.620000    reduced_to: 81  - symbol: Sr # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.879324070000000 ]    mass: 87.620000    reduced_to: 81  - symbol: Sr # 83    coordinates: [  0.000000000000000,  0.000000000000000,  0.129324070000000 ]    mass: 87.620000    reduced_to: 83  - symbol: Sr # 84    coordinates: [  0.000000000000000,  0.000000000000000,  0.629324070000000 ]    mass: 87.620000    reduced_to: 83displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000112250,  0.0000000000000000 ]  forces:  - [  -0.2765190600000000,  0.0260011200000000, -0.0742169100000000 ]  - 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