# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b5c6dbb7-c39e-4101-bc61-050927c6628c/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 Na2Ca(AsO3)4 / P4/nbm (125) / materials id 560545](https://mdr.nims.go.jp/datasets/2dbce8ca-dedc-470a-a9d9-c52cf6fea4c5)

## 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: "P4/nbm"  number: 125  Hall_symbol: "P 4 2 -1ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.915588800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.915588800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.169965890000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Ca # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: As # 7    coordinates: [  0.729009150000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 8    coordinates: [  0.500000000000000,  0.770990850000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 9    coordinates: [  0.770990850000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 10    coordinates: [  0.000000000000000,  0.729009150000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 11    coordinates: [  0.229009150000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 12    coordinates: [  0.270990850000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 13    coordinates: [  0.000000000000000,  0.270990850000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 14    coordinates: [  0.500000000000000,  0.229009150000000,  0.500000000000000 ]    mass: 74.921600  - symbol: O  # 15    coordinates: [  0.616213350000000,  0.883786650000000,  0.348325560000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.927248210000000,  0.192863750000000,  0.743004920000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.883786650000000,  0.616213350000000,  0.651674440000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.572751790000000,  0.692863750000000,  0.743004920000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.427248210000000,  0.307136250000000,  0.743004920000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.807136250000000,  0.927248210000000,  0.743004920000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.116213350000000,  0.616213350000000,  0.348325560000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.572751790000000,  0.307136250000000,  0.256995080000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.307136250000000,  0.572751790000000,  0.743004920000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.807136250000000,  0.072751790000000,  0.256995080000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.692863750000000,  0.572751790000000,  0.256995080000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.383786650000000,  0.883786650000000,  0.651674440000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.192863750000000,  0.927248210000000,  0.256995080000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.116213350000000,  0.383786650000000,  0.651674440000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.192863750000000,  0.072751790000000,  0.743004920000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.307136250000000,  0.427248210000000,  0.256995080000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.692863750000000,  0.427248210000000,  0.743004920000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.072751790000000,  0.807136250000000,  0.743004920000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.616213350000000,  0.116213350000000,  0.651674440000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.927248210000000,  0.807136250000000,  0.256995080000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.072751790000000,  0.192863750000000,  0.256995080000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.383786650000000,  0.116213350000000,  0.348325560000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.427248210000000,  0.692863750000000,  0.256995080000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.883786650000000,  0.383786650000000,  0.348325560000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.100851297907795,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.100851297907795,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.193424873834129 ] # c*unit_cell:  lattice:  - [     9.915588800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.915588800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.169965890000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 6  - symbol: As # 7    coordinates: [  0.729009150000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 7  - symbol: As # 8    coordinates: [  0.500000000000000,  0.770990850000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 8  - symbol: As # 9    coordinates: [  0.770990850000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 10    coordinates: [  0.000000000000000,  0.729009150000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 10  - symbol: As # 11    coordinates: [  0.229009150000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 12    coordinates: [  0.270990850000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 12  - symbol: As # 13    coordinates: [  0.000000000000000,  0.270990850000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 14    coordinates: [  0.500000000000000,  0.229009150000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.616213350000000,  0.883786650000000,  0.348325560000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.927248210000000,  0.192863750000000,  0.743004920000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.883786650000000,  0.616213350000000,  0.651674440000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.572751790000000,  0.692863750000000,  0.743004920000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.427248210000000,  0.307136250000000,  0.743004920000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.807136250000000,  0.927248210000000,  0.743004920000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.116213350000000,  0.616213350000000,  0.348325560000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.572751790000000,  0.307136250000000,  0.256995080000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.307136250000000,  0.572751790000000,  0.743004920000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.807136250000000,  0.072751790000000,  0.256995080000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.692863750000000,  0.572751790000000,  0.256995080000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.383786650000000,  0.883786650000000,  0.651674440000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.192863750000000,  0.927248210000000,  0.256995080000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.116213350000000,  0.383786650000000,  0.651674440000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.192863750000000,  0.072751790000000,  0.743004920000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.307136250000000,  0.427248210000000,  0.256995080000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.692863750000000,  0.427248210000000,  0.743004920000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.072751790000000,  0.807136250000000,  0.743004920000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.616213350000000,  0.116213350000000,  0.651674440000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.927248210000000,  0.807136250000000,  0.256995080000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.072751790000000,  0.192863750000000,  0.256995080000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.383786650000000,  0.116213350000000,  0.348325560000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.427248210000000,  0.692863750000000,  0.256995080000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.883786650000000,  0.383786650000000,  0.348325560000000 ]    mass: 15.999400    reduced_to: 38supercell:  lattice:  - [     9.915588800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.915588800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.339931780000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Ca # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 11  - symbol: Ca # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 11  - symbol: As # 13    coordinates: [  0.729009150000000,  0.000000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 14    coordinates: [  0.729009150000000,  0.000000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 15    coordinates: [  0.500000000000000,  0.770990850000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 15  - symbol: As # 16    coordinates: [  0.500000000000000,  0.770990850000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 15  - symbol: As # 17    coordinates: [  0.770990850000000,  0.500000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 18    coordinates: [  0.770990850000000,  0.500000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 19    coordinates: [  0.000000000000000,  0.729009150000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 20    coordinates: [  0.000000000000000,  0.729009150000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 21    coordinates: [  0.229009150000000,  0.500000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 22    coordinates: [  0.229009150000000,  0.500000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 23    coordinates: [  0.270990850000000,  0.000000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 24    coordinates: [  0.270990850000000,  0.000000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 25    coordinates: [  0.000000000000000,  0.270990850000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 26    coordinates: [  0.000000000000000,  0.270990850000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 27    coordinates: [  0.500000000000000,  0.229009150000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 28    coordinates: [  0.500000000000000,  0.229009150000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.616213350000000,  0.883786650000000,  0.174162780000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.616213350000000,  0.883786650000000,  0.674162780000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.927248210000000,  0.192863750000000,  0.371502460000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.927248210000000,  0.192863750000000,  0.871502460000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.883786650000000,  0.616213350000000,  0.325837220000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.883786650000000,  0.616213350000000,  0.825837220000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.572751790000000,  0.692863750000000,  0.371502460000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.572751790000000,  0.692863750000000,  0.871502460000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.427248210000000,  0.307136250000000,  0.371502460000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.427248210000000,  0.307136250000000,  0.871502460000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.807136250000000,  0.927248210000000,  0.371502460000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.807136250000000,  0.927248210000000,  0.871502460000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.116213350000000,  0.616213350000000,  0.174162780000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.116213350000000,  0.616213350000000,  0.674162780000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.572751790000000,  0.307136250000000,  0.128497540000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.572751790000000,  0.307136250000000,  0.628497540000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.307136250000000,  0.572751790000000,  0.371502460000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.307136250000000,  0.572751790000000,  0.871502460000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.807136250000000,  0.072751790000000,  0.128497540000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.807136250000000,  0.072751790000000,  0.628497540000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.692863750000000,  0.572751790000000,  0.128497540000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.692863750000000,  0.572751790000000,  0.628497540000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.383786650000000,  0.883786650000000,  0.325837220000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.383786650000000,  0.883786650000000,  0.825837220000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.192863750000000,  0.927248210000000,  0.128497540000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.192863750000000,  0.927248210000000,  0.628497540000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.116213350000000,  0.383786650000000,  0.325837220000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.116213350000000,  0.383786650000000,  0.825837220000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.192863750000000,  0.072751790000000,  0.371502460000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.192863750000000,  0.072751790000000,  0.871502460000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.307136250000000,  0.427248210000000,  0.128497540000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.307136250000000,  0.427248210000000,  0.628497540000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.692863750000000,  0.427248210000000,  0.371502460000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.692863750000000,  0.427248210000000,  0.871502460000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.072751790000000,  0.807136250000000,  0.371502460000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.072751790000000,  0.807136250000000,  0.871502460000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.616213350000000,  0.116213350000000,  0.325837220000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.616213350000000,  0.116213350000000,  0.825837220000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.927248210000000,  0.807136250000000,  0.128497540000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.927248210000000,  0.807136250000000,  0.628497540000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 69    coordinates: [  0.072751790000000,  0.192863750000000,  0.128497540000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.072751790000000,  0.192863750000000,  0.628497540000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.383786650000000,  0.116213350000000,  0.174162780000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.383786650000000,  0.116213350000000,  0.674162780000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 73    coordinates: [  0.427248210000000,  0.692863750000000,  0.128497540000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.427248210000000,  0.692863750000000,  0.628497540000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.883786650000000,  0.383786650000000,  0.174162780000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.883786650000000,  0.383786650000000,  0.674162780000000 ]    mass: 15.999400    reduced_to: 75displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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