# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e02980b5-5c69-4c92-9fe1-e5fe1e585cda/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 SrAl4O7 / C2/c (15) / materials id 3788](https://mdr.nims.go.jp/datasets/74ea1d5e-bf50-42c6-b7f6-36ce32fd504b)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.546128035000000,    -4.525163950000000,    -0.022139550000000 ] # a  - [     6.546128035000000,     4.525163950000000,    -0.022139550000000 ] # b  - [    -1.564173680000000,     0.000000000000000,     5.324033610000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.254482130000000,  0.364699790000000,  0.907511610000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.635300210000000,  0.745517870000000,  0.592488390000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.745517870000000,  0.635300210000000,  0.092488390000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.364699790000000,  0.254482130000000,  0.407511610000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.134721700000000,  0.617716460000000,  0.333543650000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.382283540000000,  0.865278300000000,  0.166456350000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.865278300000000,  0.382283540000000,  0.666456350000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.617716460000000,  0.134721700000000,  0.833543650000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.920850090000000,  0.843158770000000,  0.953320210000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.156841230000000,  0.079149910000000,  0.546679790000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.471845300000000,  0.528154700000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.528154700000000,  0.471845300000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.843158770000000,  0.920850090000000,  0.453320210000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.079149910000000,  0.156841230000000,  0.046679790000000 ]    mass: 15.999400  - symbol: Al # 15    coordinates: [  0.320064760000000,  0.438689560000000,  0.241386340000000 ]    mass: 26.981539  - symbol: Al # 16    coordinates: [  0.561310440000000,  0.679935240000000,  0.258613660000000 ]    mass: 26.981539  - symbol: Al # 17    coordinates: [  0.679935240000000,  0.561310440000000,  0.758613660000000 ]    mass: 26.981539  - symbol: Al # 18    coordinates: [  0.438689560000000,  0.320064760000000,  0.741386340000000 ]    mass: 26.981539  - symbol: Al # 19    coordinates: [  0.918863460000000,  0.744790440000000,  0.204138570000000 ]    mass: 26.981539  - symbol: Al # 20    coordinates: [  0.255209560000000,  0.081136540000000,  0.295861430000000 ]    mass: 26.981539  - symbol: Al # 21    coordinates: [  0.081136540000000,  0.255209560000000,  0.795861430000000 ]    mass: 26.981539  - symbol: Al # 22    coordinates: [  0.744790440000000,  0.918863460000000,  0.704138570000000 ]    mass: 26.981539  - symbol: Sr # 23    coordinates: [  0.812954890000000,  0.187045110000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 24    coordinates: [  0.187045110000000,  0.812954890000000,  0.750000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.076457000352360,    -0.110493234173317,     0.022462673296856 ] # a*  - [     0.076457000352360,     0.110493234173317,     0.022462673296856 ] # b*  - [     0.000635880126291,     0.000000000000000,     0.188014332794037 ] # c*unit_cell:  lattice:  - [    13.092256069999999,     0.000000000000000,    -0.044279100000000 ] # a  - [     0.000000000000000,     9.050327899999999,     0.000000000000000 ] # b  - [    -1.564173680000000,     0.000000000000000,     5.324033610000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.309590960000000,  0.055108830000000,  0.907511610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.690409040000000,  0.055108830000000,  0.592488390000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.690409040000000,  0.944891170000000,  0.092488390000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.309590960000000,  0.944891170000000,  0.407511610000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.376219080000000,  0.241497380000000,  0.333543650000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.623780920000000,  0.241497380000000,  0.166456350000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.623780920000000,  0.758502620000000,  0.666456350000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.376219080000000,  0.758502620000000,  0.833543650000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.882004430000000,  0.961154340000000,  0.953320210000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.117995570000000,  0.961154340000000,  0.546679790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.028154700000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.971845300000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.882004430000000,  0.038845660000000,  0.453320210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.117995570000000,  0.038845660000000,  0.046679790000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.809590960000000,  0.555108830000000,  0.907511610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.190409040000000,  0.555108830000000,  0.592488390000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.190409040000000,  0.444891170000000,  0.092488390000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.809590960000000,  0.444891170000000,  0.407511610000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.876219080000000,  0.741497380000000,  0.333543650000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.123780920000000,  0.741497380000000,  0.166456350000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.123780920000000,  0.258502620000000,  0.666456350000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.876219080000000,  0.258502620000000,  0.833543650000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.382004430000000,  0.461154340000000,  0.953320210000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.617995570000000,  0.461154340000000,  0.546679790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.528154700000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.471845300000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 27    coordinates: [  0.382004430000000,  0.538845660000000,  0.453320210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.617995570000000,  0.538845660000000,  0.046679790000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Al # 29    coordinates: [  0.379377160000000,  0.059312400000000,  0.241386340000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.620622840000000,  0.059312400000000,  0.258613660000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Al # 31    coordinates: [  0.620622840000000,  0.940687600000000,  0.758613660000000 ]    mass: 26.981539    reduced_to: 31  - symbol: Al # 32    coordinates: [  0.379377160000000,  0.940687600000000,  0.741386340000000 ]    mass: 26.981539    reduced_to: 32  - symbol: Al # 33    coordinates: [  0.831826950000000,  0.912963490000000,  0.204138570000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 34    coordinates: [  0.168173050000000,  0.912963490000000,  0.295861430000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 35    coordinates: [  0.168173050000000,  0.087036510000000,  0.795861430000000 ]    mass: 26.981539    reduced_to: 35  - symbol: Al # 36    coordinates: [  0.831826950000000,  0.087036510000000,  0.704138570000000 ]    mass: 26.981539    reduced_to: 36  - symbol: Al # 37    coordinates: [  0.879377160000000,  0.559312400000000,  0.241386340000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 38    coordinates: [  0.120622840000000,  0.559312400000000,  0.258613660000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Al # 39    coordinates: [  0.120622840000000,  0.440687600000000,  0.758613660000000 ]    mass: 26.981539    reduced_to: 31  - symbol: Al # 40    coordinates: [  0.879377160000000,  0.440687600000000,  0.741386340000000 ]    mass: 26.981539    reduced_to: 32  - symbol: Al # 41    coordinates: [  0.331826950000000,  0.412963490000000,  0.204138570000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 42    coordinates: [  0.668173050000000,  0.412963490000000,  0.295861430000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 43    coordinates: [  0.668173050000000,  0.587036510000000,  0.795861430000000 ]    mass: 26.981539    reduced_to: 35  - symbol: Al # 44    coordinates: [  0.331826950000000,  0.587036510000000,  0.704138570000000 ]    mass: 26.981539    reduced_to: 36  - symbol: Sr # 45    coordinates: [  0.500000000000000,  0.687045110000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 46    coordinates: [  0.500000000000000,  0.312954890000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 47    coordinates: [  0.000000000000000,  0.187045110000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 48    coordinates: [  0.000000000000000,  0.812954890000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 46supercell:  lattice:  - [    13.092256069999999,     0.000000000000000,    -0.044279100000000 ] # a  - [     0.000000000000000,     9.050327899999999,     0.000000000000000 ] # b  - [    -3.128347360000000,     0.000000000000000,    10.648067220000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.309590960000000,  0.055108830000000,  0.453755805000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.309590960000000,  0.055108830000000,  0.953755805000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.690409040000000,  0.055108830000000,  0.296244195000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.690409040000000,  0.055108830000000,  0.796244195000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.690409040000000,  0.944891170000000,  0.046244195000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.690409040000000,  0.944891170000000,  0.546244195000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.309590960000000,  0.944891170000000,  0.203755805000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.309590960000000,  0.944891170000000,  0.703755805000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.376219080000000,  0.241497380000000,  0.166771825000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.376219080000000,  0.241497380000000,  0.666771825000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.623780920000000,  0.241497380000000,  0.083228175000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.623780920000000,  0.241497380000000,  0.583228175000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.623780920000000,  0.758502620000000,  0.333228175000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.623780920000000,  0.758502620000000,  0.833228175000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.376219080000000,  0.758502620000000,  0.416771825000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.376219080000000,  0.758502620000000,  0.916771825000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.882004430000000,  0.961154340000000,  0.476660105000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.882004430000000,  0.961154340000000,  0.976660105000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.117995570000000,  0.961154340000000,  0.273339895000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.117995570000000,  0.961154340000000,  0.773339895000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.028154700000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.028154700000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.971845300000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.971845300000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.882004430000000,  0.038845660000000,  0.226660105000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.882004430000000,  0.038845660000000,  0.726660105000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.117995570000000,  0.038845660000000,  0.023339895000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.117995570000000,  0.038845660000000,  0.523339895000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.809590960000000,  0.555108830000000,  0.453755805000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.809590960000000,  0.555108830000000,  0.953755805000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.190409040000000,  0.555108830000000,  0.296244195000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 32    coordinates: [  0.190409040000000,  0.555108830000000,  0.796244195000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 33    coordinates: [  0.190409040000000,  0.444891170000000,  0.046244195000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.190409040000000,  0.444891170000000,  0.546244195000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 35    coordinates: [  0.809590960000000,  0.444891170000000,  0.203755805000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 36    coordinates: [  0.809590960000000,  0.444891170000000,  0.703755805000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 37    coordinates: [  0.876219080000000,  0.741497380000000,  0.166771825000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.876219080000000,  0.741497380000000,  0.666771825000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.123780920000000,  0.741497380000000,  0.083228175000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 40    coordinates: [  0.123780920000000,  0.741497380000000,  0.583228175000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 41    coordinates: [  0.123780920000000,  0.258502620000000,  0.333228175000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.123780920000000,  0.258502620000000,  0.833228175000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 43    coordinates: [  0.876219080000000,  0.258502620000000,  0.416771825000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 44    coordinates: [  0.876219080000000,  0.258502620000000,  0.916771825000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 45    coordinates: [  0.382004430000000,  0.461154340000000,  0.476660105000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.382004430000000,  0.461154340000000,  0.976660105000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.617995570000000,  0.461154340000000,  0.273339895000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 48    coordinates: [  0.617995570000000,  0.461154340000000,  0.773339895000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.528154700000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 50    coordinates: [  0.000000000000000,  0.528154700000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.471845300000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.471845300000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 53    coordinates: [  0.382004430000000,  0.538845660000000,  0.226660105000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 54    coordinates: [  0.382004430000000,  0.538845660000000,  0.726660105000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 55    coordinates: [  0.617995570000000,  0.538845660000000,  0.023339895000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 56    coordinates: [  0.617995570000000,  0.538845660000000,  0.523339895000000 ]    mass: 15.999400    reduced_to: 27  - symbol: Al # 57    coordinates: [  0.379377160000000,  0.059312400000000,  0.120693170000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 58    coordinates: [  0.379377160000000,  0.059312400000000,  0.620693170000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 59    coordinates: [  0.620622840000000,  0.059312400000000,  0.129306830000000 ]    mass: 26.981539    reduced_to: 59  - symbol: Al # 60    coordinates: [  0.620622840000000,  0.059312400000000,  0.629306830000000 ]    mass: 26.981539    reduced_to: 59  - symbol: Al # 61    coordinates: [  0.620622840000000,  0.940687600000000,  0.379306830000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 62    coordinates: [  0.620622840000000,  0.940687600000000,  0.879306830000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 63    coordinates: [  0.379377160000000,  0.940687600000000,  0.370693170000000 ]    mass: 26.981539    reduced_to: 63  - symbol: Al # 64    coordinates: [  0.379377160000000,  0.940687600000000,  0.870693170000000 ]    mass: 26.981539    reduced_to: 63  - symbol: Al # 65    coordinates: [  0.831826950000000,  0.912963490000000,  0.102069285000000 ]    mass: 26.981539    reduced_to: 65  - symbol: Al # 66    coordinates: [  0.831826950000000,  0.912963490000000,  0.602069285000000 ]    mass: 26.981539    reduced_to: 65  - symbol: Al # 67    coordinates: [  0.168173050000000,  0.912963490000000,  0.147930715000000 ]    mass: 26.981539    reduced_to: 67  - symbol: Al # 68    coordinates: [  0.168173050000000,  0.912963490000000,  0.647930715000000 ]    mass: 26.981539    reduced_to: 67  - symbol: Al # 69    coordinates: [  0.168173050000000,  0.087036510000000,  0.397930715000000 ]    mass: 26.981539    reduced_to: 69  - symbol: Al # 70    coordinates: [  0.168173050000000,  0.087036510000000,  0.897930715000000 ]    mass: 26.981539    reduced_to: 69  - symbol: Al # 71    coordinates: [  0.831826950000000,  0.087036510000000,  0.352069285000000 ]    mass: 26.981539    reduced_to: 71  - symbol: Al # 72    coordinates: [  0.831826950000000,  0.087036510000000,  0.852069285000000 ]    mass: 26.981539    reduced_to: 71  - symbol: Al # 73    coordinates: [  0.879377160000000,  0.559312400000000,  0.120693170000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 74    coordinates: [  0.879377160000000,  0.559312400000000,  0.620693170000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 75    coordinates: [  0.120622840000000,  0.559312400000000,  0.129306830000000 ]    mass: 26.981539    reduced_to: 59  - symbol: Al # 76    coordinates: [  0.120622840000000,  0.559312400000000,  0.629306830000000 ]    mass: 26.981539    reduced_to: 59  - symbol: Al # 77    coordinates: [  0.120622840000000,  0.440687600000000,  0.379306830000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 78    coordinates: [  0.120622840000000,  0.440687600000000,  0.879306830000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 79    coordinates: [  0.879377160000000,  0.440687600000000,  0.370693170000000 ]    mass: 26.981539    reduced_to: 63  - symbol: Al # 80    coordinates: [  0.879377160000000,  0.440687600000000,  0.870693170000000 ]    mass: 26.981539    reduced_to: 63  - symbol: Al # 81    coordinates: [  0.331826950000000,  0.412963490000000,  0.102069285000000 ]    mass: 26.981539    reduced_to: 65  - symbol: Al # 82    coordinates: [  0.331826950000000,  0.412963490000000,  0.602069285000000 ]    mass: 26.981539    reduced_to: 65  - symbol: Al # 83    coordinates: [  0.668173050000000,  0.412963490000000,  0.147930715000000 ]    mass: 26.981539    reduced_to: 67  - symbol: Al # 84    coordinates: [  0.668173050000000,  0.412963490000000,  0.647930715000000 ]    mass: 26.981539    reduced_to: 67  - symbol: Al # 85    coordinates: [  0.668173050000000,  0.587036510000000,  0.397930715000000 ]    mass: 26.981539    reduced_to: 69  - symbol: Al # 86    coordinates: [  0.668173050000000,  0.587036510000000,  0.897930715000000 ]    mass: 26.981539    reduced_to: 69  - symbol: Al # 87    coordinates: [  0.331826950000000,  0.587036510000000,  0.352069285000000 ]    mass: 26.981539    reduced_to: 71  - symbol: Al # 88    coordinates: [  0.331826950000000,  0.587036510000000,  0.852069285000000 ]    mass: 26.981539    reduced_to: 71  - symbol: Sr # 89    coordinates: [  0.500000000000000,  0.687045110000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 89  - symbol: Sr # 90    coordinates: [  0.500000000000000,  0.687045110000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 89  - symbol: Sr # 91    coordinates: [  0.500000000000000,  0.312954890000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 91  - symbol: Sr # 92    coordinates: [  0.500000000000000,  0.312954890000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 91  - symbol: Sr # 93    coordinates: [  0.000000000000000,  0.187045110000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 89  - symbol: Sr # 94    coordinates: [  0.000000000000000,  0.187045110000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 89  - 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