# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/95fb72ea-54ee-4dc0-b303-8ece0e2924db/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 La2Se2O / Pnma (62) / materials id 752418](https://mdr.nims.go.jp/datasets/06c57868-2a08-4b3d-b6e9-a8d5515289f3)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    16.216217120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.144190060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.281344600000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.036107000000000,  0.250000000000000,  0.700893470000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.169274410000000,  0.250000000000000,  0.259558200000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.330725590000000,  0.750000000000000,  0.759558200000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.463893000000000,  0.750000000000000,  0.200893470000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.536107000000000,  0.250000000000000,  0.799106530000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.669274410000000,  0.250000000000000,  0.240441800000000 ]    mass: 138.905470  - symbol: La # 7    coordinates: [  0.830725590000000,  0.750000000000000,  0.740441800000000 ]    mass: 138.905470  - symbol: La # 8    coordinates: [  0.963893000000000,  0.750000000000000,  0.299106530000000 ]    mass: 138.905470  - symbol: Se # 9    coordinates: [  0.105691360000000,  0.750000000000000,  0.006371170000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.172068890000000,  0.750000000000000,  0.547023710000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.327931110000000,  0.250000000000000,  0.047023710000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.394308640000000,  0.250000000000000,  0.506371170000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.605691360000000,  0.750000000000000,  0.493628830000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.672068890000000,  0.750000000000000,  0.952976290000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.827931110000000,  0.250000000000000,  0.452976290000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.894308640000000,  0.250000000000000,  0.993628830000000 ]    mass: 78.960000  - symbol: O  # 17    coordinates: [  0.033174510000000,  0.250000000000000,  0.368919150000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.466825490000000,  0.750000000000000,  0.868919150000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.533174510000000,  0.250000000000000,  0.131080850000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.966825490000000,  0.750000000000000,  0.631080850000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.061666663229778,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.241301674276976,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.137337271470437 ] # c*unit_cell:  lattice:  - [    16.216217120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.144190060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.281344600000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.036107000000000,  0.250000000000000,  0.700893470000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.169274410000000,  0.250000000000000,  0.259558200000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.330725590000000,  0.750000000000000,  0.759558200000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.463893000000000,  0.750000000000000,  0.200893470000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.536107000000000,  0.250000000000000,  0.799106530000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.669274410000000,  0.250000000000000,  0.240441800000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.830725590000000,  0.750000000000000,  0.740441800000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.963893000000000,  0.750000000000000,  0.299106530000000 ]    mass: 138.905470    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.105691360000000,  0.750000000000000,  0.006371170000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.172068890000000,  0.750000000000000,  0.547023710000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.327931110000000,  0.250000000000000,  0.047023710000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.394308640000000,  0.250000000000000,  0.506371170000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.605691360000000,  0.750000000000000,  0.493628830000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.672068890000000,  0.750000000000000,  0.952976290000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.827931110000000,  0.250000000000000,  0.452976290000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.894308640000000,  0.250000000000000,  0.993628830000000 ]    mass: 78.960000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.033174510000000,  0.250000000000000,  0.368919150000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.466825490000000,  0.750000000000000,  0.868919150000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.533174510000000,  0.250000000000000,  0.131080850000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.966825490000000,  0.750000000000000,  0.631080850000000 ]    mass: 15.999400    reduced_to: 20supercell:  lattice:  - [    16.216217120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.432570179999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.562689199999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.036107000000000,  0.083333333333333,  0.350446735000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.036107000000000,  0.416666666666667,  0.350446735000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.036107000000000,  0.750000000000000,  0.350446735000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.036107000000000,  0.083333333333333,  0.850446735000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 5    coordinates: [  0.036107000000000,  0.416666666666667,  0.850446735000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 6    coordinates: [  0.036107000000000,  0.750000000000000,  0.850446735000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 7    coordinates: [  0.169274410000000,  0.083333333333333,  0.129779100000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.169274410000000,  0.416666666666667,  0.129779100000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 9    coordinates: [  0.169274410000000,  0.750000000000000,  0.129779100000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 10    coordinates: [  0.169274410000000,  0.083333333333333,  0.629779100000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 11    coordinates: [  0.169274410000000,  0.416666666666667,  0.629779100000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 12    coordinates: [  0.169274410000000,  0.750000000000000,  0.629779100000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 13    coordinates: [  0.330725590000000,  0.250000000000000,  0.379779100000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.330725590000000,  0.583333333333333,  0.379779100000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 15    coordinates: [  0.330725590000000,  0.916666666666667,  0.379779100000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 16    coordinates: [  0.330725590000000,  0.250000000000000,  0.879779100000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 17    coordinates: [  0.330725590000000,  0.583333333333333,  0.879779100000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 18    coordinates: [  0.330725590000000,  0.916666666666667,  0.879779100000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 19    coordinates: [  0.463893000000000,  0.250000000000000,  0.100446735000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 20    coordinates: [  0.463893000000000,  0.583333333333333,  0.100446735000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 21    coordinates: [  0.463893000000000,  0.916666666666667,  0.100446735000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 22    coordinates: [  0.463893000000000,  0.250000000000000,  0.600446735000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 23    coordinates: [  0.463893000000000,  0.583333333333333,  0.600446735000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 24    coordinates: [  0.463893000000000,  0.916666666666667,  0.600446735000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 25    coordinates: [  0.536107000000000,  0.083333333333333,  0.399553265000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 26    coordinates: [  0.536107000000000,  0.416666666666667,  0.399553265000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 27    coordinates: [  0.536107000000000,  0.750000000000000,  0.399553265000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 28    coordinates: [  0.536107000000000,  0.083333333333333,  0.899553265000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 29    coordinates: [  0.536107000000000,  0.416666666666667,  0.899553265000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 30    coordinates: [  0.536107000000000,  0.750000000000000,  0.899553265000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 31    coordinates: [  0.669274410000000,  0.083333333333333,  0.120220900000000 ]    mass: 138.905470    reduced_to: 31  - symbol: La # 32    coordinates: [  0.669274410000000,  0.416666666666667,  0.120220900000000 ]    mass: 138.905470    reduced_to: 31  - symbol: La # 33    coordinates: [  0.669274410000000,  0.750000000000000,  0.120220900000000 ]    mass: 138.905470    reduced_to: 31  - symbol: La # 34    coordinates: [  0.669274410000000,  0.083333333333333,  0.620220900000000 ]    mass: 138.905470    reduced_to: 31  - symbol: La # 35    coordinates: [  0.669274410000000,  0.416666666666667,  0.620220900000000 ]    mass: 138.905470    reduced_to: 31  - symbol: La # 36    coordinates: [  0.669274410000000,  0.750000000000000,  0.620220900000000 ]    mass: 138.905470    reduced_to: 31  - symbol: La # 37    coordinates: [  0.830725590000000,  0.250000000000000,  0.370220900000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 38    coordinates: [  0.830725590000000,  0.583333333333333,  0.370220900000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 39    coordinates: [  0.830725590000000,  0.916666666666667,  0.370220900000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 40    coordinates: [  0.830725590000000,  0.250000000000000,  0.870220900000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 41    coordinates: [  0.830725590000000,  0.583333333333333,  0.870220900000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 42    coordinates: [  0.830725590000000,  0.916666666666667,  0.870220900000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 43    coordinates: [  0.963893000000000,  0.250000000000000,  0.149553265000000 ]    mass: 138.905470    reduced_to: 43  - symbol: La # 44    coordinates: [  0.963893000000000,  0.583333333333333,  0.149553265000000 ]    mass: 138.905470    reduced_to: 43  - symbol: La # 45    coordinates: [  0.963893000000000,  0.916666666666667,  0.149553265000000 ]    mass: 138.905470    reduced_to: 43  - symbol: La # 46    coordinates: [  0.963893000000000,  0.250000000000000,  0.649553265000000 ]    mass: 138.905470    reduced_to: 43  - symbol: La # 47    coordinates: [  0.963893000000000,  0.583333333333333,  0.649553265000000 ]    mass: 138.905470    reduced_to: 43  - symbol: La # 48    coordinates: [  0.963893000000000,  0.916666666666667,  0.649553265000000 ]    mass: 138.905470    reduced_to: 43  - symbol: Se # 49    coordinates: [  0.105691360000000,  0.250000000000000,  0.003185585000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.105691360000000,  0.583333333333333,  0.003185585000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.105691360000000,  0.916666666666667,  0.003185585000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 52    coordinates: [  0.105691360000000,  0.250000000000000,  0.503185585000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 53    coordinates: [  0.105691360000000,  0.583333333333333,  0.503185585000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 54    coordinates: [  0.105691360000000,  0.916666666666667,  0.503185585000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 55    coordinates: [  0.172068890000000,  0.250000000000000,  0.273511855000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.172068890000000,  0.583333333333333,  0.273511855000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 57    coordinates: [  0.172068890000000,  0.916666666666667,  0.273511855000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 58    coordinates: [  0.172068890000000,  0.250000000000000,  0.773511855000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 59    coordinates: [  0.172068890000000,  0.583333333333333,  0.773511855000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 60    coordinates: [  0.172068890000000,  0.916666666666667,  0.773511855000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 61    coordinates: [  0.327931110000000,  0.083333333333333,  0.023511855000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 62    coordinates: [  0.327931110000000,  0.416666666666667,  0.023511855000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 63    coordinates: [  0.327931110000000,  0.750000000000000,  0.023511855000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 64    coordinates: [  0.327931110000000,  0.083333333333333,  0.523511855000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 65    coordinates: [  0.327931110000000,  0.416666666666667,  0.523511855000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 66    coordinates: [  0.327931110000000,  0.750000000000000,  0.523511855000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 67    coordinates: [  0.394308640000000,  0.083333333333333,  0.253185585000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 68    coordinates: [  0.394308640000000,  0.416666666666667,  0.253185585000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 69    coordinates: [  0.394308640000000,  0.750000000000000,  0.253185585000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 70    coordinates: [  0.394308640000000,  0.083333333333333,  0.753185585000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 71    coordinates: [  0.394308640000000,  0.416666666666667,  0.753185585000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 72    coordinates: [  0.394308640000000,  0.750000000000000,  0.753185585000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 73    coordinates: [  0.605691360000000,  0.250000000000000,  0.246814415000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 74    coordinates: [  0.605691360000000,  0.583333333333333,  0.246814415000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 75    coordinates: [  0.605691360000000,  0.916666666666667,  0.246814415000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 76    coordinates: [  0.605691360000000,  0.250000000000000,  0.746814415000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 77    coordinates: [  0.605691360000000,  0.583333333333333,  0.746814415000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 78    coordinates: [  0.605691360000000,  0.916666666666667,  0.746814415000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 79    coordinates: [  0.672068890000000,  0.250000000000000,  0.476488145000000 ]    mass: 78.960000    reduced_to: 79  - symbol: Se # 80    coordinates: [  0.672068890000000,  0.583333333333333,  0.476488145000000 ]    mass: 78.960000    reduced_to: 79  - symbol: Se # 81    coordinates: [  0.672068890000000,  0.916666666666667,  0.476488145000000 ]    mass: 78.960000    reduced_to: 79  - symbol: Se # 82    coordinates: [  0.672068890000000,  0.250000000000000,  0.976488145000000 ]    mass: 78.960000    reduced_to: 79  - symbol: Se # 83    coordinates: [  0.672068890000000,  0.583333333333333,  0.976488145000000 ]    mass: 78.960000    reduced_to: 79  - symbol: Se # 84    coordinates: [  0.672068890000000,  0.916666666666667,  0.976488145000000 ]    mass: 78.960000    reduced_to: 79  - symbol: Se # 85    coordinates: [  0.827931110000000,  0.083333333333333,  0.226488145000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 86    coordinates: [  0.827931110000000,  0.416666666666667,  0.226488145000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 87    coordinates: [  0.827931110000000,  0.750000000000000,  0.226488145000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 88    coordinates: [  0.827931110000000,  0.083333333333333,  0.726488145000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 89    coordinates: [  0.827931110000000,  0.416666666666667,  0.726488145000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 90    coordinates: [  0.827931110000000,  0.750000000000000,  0.726488145000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 91    coordinates: [  0.894308640000000,  0.083333333333333,  0.496814415000000 ]    mass: 78.960000    reduced_to: 91  - symbol: Se # 92    coordinates: [  0.894308640000000,  0.416666666666667,  0.496814415000000 ]    mass: 78.960000    reduced_to: 91  - symbol: Se # 93    coordinates: [  0.894308640000000,  0.750000000000000,  0.496814415000000 ]    mass: 78.960000    reduced_to: 91  - symbol: Se # 94    coordinates: [  0.894308640000000,  0.083333333333333,  0.996814415000000 ]    mass: 78.960000    reduced_to: 91  - symbol: Se # 95    coordinates: [  0.894308640000000,  0.416666666666667,  0.996814415000000 ]    mass: 78.960000    reduced_to: 91  - symbol: Se # 96    coordinates: [  0.894308640000000,  0.750000000000000,  0.996814415000000 ]    mass: 78.960000    reduced_to: 91  - symbol: O  # 97    coordinates: [  0.033174510000000,  0.083333333333333,  0.184459575000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.033174510000000,  0.416666666666667,  0.184459575000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.033174510000000,  0.750000000000000,  0.184459575000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.033174510000000,  0.083333333333333,  0.684459575000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.033174510000000,  0.416666666666667,  0.684459575000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 102    coordinates: [  0.033174510000000,  0.750000000000000,  0.684459575000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 103    coordinates: [  0.466825490000000,  0.250000000000000,  0.434459575000000 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 104    coordinates: [  0.466825490000000,  0.583333333333333,  0.434459575000000 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 105    coordinates: [  0.466825490000000,  0.916666666666667,  0.434459575000000 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 106    coordinates: [  0.466825490000000,  0.250000000000000,  0.934459575000000 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 107    coordinates: [  0.466825490000000,  0.583333333333333,  0.934459575000000 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 108    coordinates: [  0.466825490000000,  0.916666666666667,  0.934459575000000 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 109    coordinates: [  0.533174510000000,  0.083333333333333,  0.065540425000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.533174510000000,  0.416666666666667,  0.065540425000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 111    coordinates: [  0.533174510000000,  0.750000000000000,  0.065540425000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 112    coordinates: [  0.533174510000000,  0.083333333333333,  0.565540425000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 113    coordinates: [  0.533174510000000,  0.416666666666667,  0.565540425000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 114    coordinates: [  0.533174510000000,  0.750000000000000,  0.565540425000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 115    coordinates: [  0.966825490000000,  0.250000000000000,  0.315540425000000 ]    mass: 15.999400    reduced_to: 115  - symbol: O  # 116    coordinates: [  0.966825490000000,  0.583333333333333,  0.315540425000000 ]    mass: 15.999400    reduced_to: 115  - symbol: O  # 117    coordinates: [  0.966825490000000,  0.916666666666667,  0.315540425000000 ]    mass: 15.999400    reduced_to: 115  - symbol: O  # 118    coordinates: [  0.966825490000000,  0.250000000000000,  0.815540425000000 ]    mass: 15.999400    reduced_to: 115  - symbol: O  # 119    coordinates: [  0.966825490000000,  0.583333333333333,  0.815540425000000 ]    mass: 15.999400    reduced_to: 115  - symbol: O  # 120    coordinates: [  0.966825490000000,  0.916666666666667,  0.815540425000000 ]    mass: 15.999400    reduced_to: 115born_effective_charge:- # 1 (La)  - [  3.767734260000000,  0.000000000000000, -0.113679970000000 ]  - [  0.000000000000000,  4.640945610000000,  0.000000000000000 ]  - [  0.106572370000000,  0.000000000000000,  4.478113440000000 ]- # 2 (La)  - [  4.012307940000000,  0.000000000000000, -0.124981250000000 ]  - [  0.000000000000000,  4.346227870000000,  0.000000000000000 ]  - [ -0.309048480000000,  0.000000000000000,  4.095279680000000 ]- # 3 (La)  - [  4.012307940000000,  0.000000000000000,  0.124981250000000 ]  - [  0.000000000000000,  4.346227870000000,  0.000000000000000 ]  - [  0.309048480000000,  0.000000000000000,  4.095279680000000 ]- # 4 (La)  - [  3.767734260000000,  0.000000000000000,  0.113679970000000 ]  - [  0.000000000000000,  4.640945610000000,  0.000000000000000 ]  - [ -0.106572370000000,  0.000000000000000,  4.478113440000000 ]- # 5 (La)  - [  3.767734260000000,  0.000000000000000,  0.113679970000000 ]  - [  0.000000000000000,  4.640945610000000,  0.000000000000000 ]  - [ -0.106572370000000,  0.000000000000000,  4.478113440000000 ]- # 6 (La)  - [  4.012307940000000,  0.000000000000000,  0.124981250000000 ]  - [  0.000000000000000,  4.346227870000000,  0.000000000000000 ]  - [  0.309048480000000,  0.000000000000000,  4.095279680000000 ]- # 7 (La)  - [  4.012307940000000,  0.000000000000000, -0.124981250000000 ]  - [  0.000000000000000,  4.346227870000000,  0.000000000000000 ]  - [ -0.309048480000000,  0.000000000000000,  4.095279680000000 ]- # 8 (La)  - [  3.767734260000000,  0.000000000000000, -0.113679970000000 ]  - [  0.000000000000000,  4.640945610000000,  0.000000000000000 ]  - [  0.106572370000000,  0.000000000000000,  4.478113440000000 ]- # 9 (Se)  - [ -2.015424340000000,  0.000000000000000, -0.233260440000000 ]  - [  0.000000000000000, -2.844324030000000,  0.000000000000000 ]  - [ -0.484401330000000,  0.000000000000000, -2.865883470000000 ]- # 10 (Se)  - [ -2.346759120000000,  0.000000000000000, -0.260555230000000 ]  - [  0.000000000000000, -2.859106180000000,  0.000000000000000 ]  - [ -0.235316730000000,  0.000000000000000, -2.761225130000000 ]- # 11 (Se)  - [ -2.346759120000000,  0.000000000000000,  0.260555230000000 ]  - [  0.000000000000000, -2.859106180000000,  0.000000000000000 ]  - [  0.235316730000000,  0.000000000000000, -2.761225130000000 ]- # 12 (Se)  - [ -2.015424340000000,  0.000000000000000,  0.233260440000000 ]  - [  0.000000000000000, -2.844324030000000,  0.000000000000000 ]  - [  0.484401330000000,  0.000000000000000, -2.865883470000000 ]- # 13 (Se)  - [ -2.015424340000000,  0.000000000000000,  0.233260440000000 ]  - [  0.000000000000000, -2.844324030000000,  0.000000000000000 ]  - [  0.484401330000000,  0.000000000000000, -2.865883470000000 ]- # 14 (Se)  - [ -2.346759120000000,  0.000000000000000,  0.260555230000000 ]  - [  0.000000000000000, -2.859106180000000,  0.000000000000000 ]  - [  0.235316730000000,  0.000000000000000, -2.761225130000000 ]- # 15 (Se)  - [ -2.346759120000000,  0.000000000000000, -0.260555230000000 ]  - [  0.000000000000000, -2.859106180000000,  0.000000000000000 ]  - [ -0.235316730000000,  0.000000000000000, -2.761225130000000 ]- # 16 (Se)  - [ -2.015424340000000,  0.000000000000000, -0.233260440000000 ]  - [  0.000000000000000, -2.844324030000000,  0.000000000000000 ]  - [ -0.484401330000000,  0.000000000000000, -2.865883470000000 ]- # 17 (O)  - [ -3.417858740000000,  0.000000000000000,  0.133833130000000 ]  - [  0.000000000000000, -3.283743270000000,  0.000000000000000 ]  - [  0.109535510000000,  0.000000000000000, -2.946284520000000 ]- # 18 (O)  - [ -3.417858740000000,  0.000000000000000, -0.133833130000000 ]  - [  0.000000000000000, -3.283743270000000,  0.000000000000000 ]  - [ -0.109535510000000,  0.000000000000000, -2.946284520000000 ]- # 19 (O)  - [ -3.417858740000000,  0.000000000000000, -0.133833130000000 ]  - [  0.000000000000000, -3.283743270000000,  0.000000000000000 ]  - [ -0.109535510000000,  0.000000000000000, -2.946284520000000 ]- # 20 (O)  - [ -3.417858740000000,  0.000000000000000,  0.133833130000000 ]  - [  0.000000000000000, -3.283743270000000,  0.000000000000000 ]  - [  0.109535510000000,  0.000000000000000, -2.946284520000000 ]dielectric_constant:  - [  6.577031860000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.320535300000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.636036240000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0746651200000000,  0.0000000000000000,  0.0197462300000000 ]  - [  -0.0078351200000000, -0.0031968000000000,  0.0164224000000000 ]  - [  -0.0078351200000000,  0.0031968000000000,  0.0164224000000000 ]  - [  -0.0026934100000000,  0.0000000000000000,  0.0172562000000000 ]  - [  -0.0023165900000000, -0.0000537200000000,  0.0172094900000000 ]  - [  -0.0023165900000000,  0.0000537200000000,  0.0172094900000000 ]  - [   0.0027634000000000,  0.0000000000000000, -0.0189595300000000 ]  - [  -0.0002074200000000,  0.0023857900000000, -0.0097588200000000 ]  - [  -0.0002074200000000, -0.0023857900000000, -0.0097588200000000 ]  - [   0.0016183000000000,  0.0000000000000000, -0.0034285700000000 ]  - [   0.0013904000000000,  0.0015954500000000, -0.0060986000000000 ]  - [   0.0013904000000000, -0.0015954500000000, -0.0060986000000000 ]  - [   0.0030818300000000,  0.0009714800000000, -0.0058037400000000 ]  - [  -0.0006023900000000,  0.0000000000000000, -0.0071170400000000 ]  - [   0.0030818300000000, -0.0009714800000000, -0.0058037400000000 ]  - [  -0.0006958400000000,  0.0000824300000000, -0.0074522400000000 ]  - [  -0.0007881100000000,  0.0000000000000000, -0.0075186900000000 ]  - [  -0.0006958400000000, -0.0000824300000000, -0.0074522400000000 ]  - [   0.0024756500000000, -0.0001004600000000,  0.0170763600000000 ]  - [   0.0020659000000000,  0.0000000000000000,  0.0170160000000000 ]  - [   0.0024756500000000,  0.0001004600000000,  0.0170763600000000 ]  - [   0.0024781600000000,  0.0002584500000000,  0.0175286600000000 ]  - 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[   0.0059990800000000, -0.0004880700000000,  0.0065441300000000 ]  - [   0.0059990800000000,  0.0004880700000000,  0.0065441300000000 ]  - [   0.0067156000000000,  0.0000000000000000,  0.0062075200000000 ]  - [   0.0067486500000000, -0.0000190000000000,  0.0063711600000000 ]  - [   0.0067486500000000,  0.0000190000000000,  0.0063711600000000 ]  - [  -0.0082587200000000,  0.0004567700000000, -0.0062762100000000 ]  - [  -0.0078594600000000,  0.0000000000000000, -0.0062869600000000 ]  - [  -0.0082587200000000, -0.0004567700000000, -0.0062762100000000 ]  - [  -0.0076035300000000,  0.0001408200000000, -0.0062749000000000 ]  - [  -0.0074974200000000,  0.0000000000000000, -0.0062792000000000 ]  - [  -0.0076035300000000, -0.0001408200000000, -0.0062749000000000 ]  - [   0.0144648500000000,  0.0004342400000000,  0.0035749400000000 ]  - [   0.0155868400000000,  0.0000000000000000,  0.0030407900000000 ]  - [   0.0144648500000000, -0.0004342400000000,  0.0035749400000000 ]  - [   0.0157733200000000,  0.0003473400000000,  0.0025518700000000 ]  - [   0.0158670200000000,  0.0000000000000000,  0.0027539500000000 ]  - [   0.0157733200000000, -0.0003473400000000,  0.0025518700000000 ]  - [  -0.0216111600000000,  0.0000000000000000, -0.0011470400000000 ]  - [  -0.0165528400000000,  0.0015685100000000,  0.0019335500000000 ]  - [  -0.0165528400000000, -0.0015685100000000,  0.0019335500000000 ]  - [  -0.0161603800000000,  0.0000000000000000,  0.0041190600000000 ]  - [  -0.0159800500000000,  0.0001106100000000,  0.0030377600000000 ]  - [  -0.0159800500000000, -0.0001106100000000,  0.0030377600000000 ]  - [   0.0173198200000000,  0.0000000000000000, -0.0099527500000000 ]  - [   0.0080328800000000,  0.0013637200000000, -0.0053727600000000 ]  - [   0.0080328800000000, -0.0013637200000000, -0.0053727600000000 ]  - [   0.0076292000000000,  0.0000000000000000, -0.0073750800000000 ]  - [   0.0075325000000000,  0.0003042700000000, -0.0067028300000000 ]  - [   0.0075325000000000, -0.0003042700000000, -0.0067028300000000 ]  - [   0.0129252000000000,  0.0000000000000000,  0.0038920400000000 ]  - [   0.0035746900000000,  0.0004926500000000,  0.0004191500000000 ]  - [   0.0035746900000000, -0.0004926500000000,  0.0004191500000000 ]  - [   0.0024932600000000,  0.0000000000000000,  0.0009963800000000 ]  - [   0.0018052800000000, -0.0001535000000000,  0.0005101400000000 ]  - [   0.0018052800000000,  0.0001535000000000,  0.0005101400000000 ]  - [  -0.0020911800000000, -0.0001288700000000,  0.0006903000000000 ]  - [  -0.0011746700000000,  0.0000000000000000,  0.0009032900000000 ]  - [  -0.0020911800000000,  0.0001288700000000,  0.0006903000000000 ]  - [  -0.0010284000000000,  0.0000285800000000,  0.0009526900000000 ]  - [  -0.0008969200000000,  0.0000000000000000,  0.0010470000000000 ]  - [  -0.0010284000000000, -0.0000285800000000,  0.0009526900000000 ]  - [  -0.0019602700000000,  0.0000000000000000, -0.0014041300000000 ]  - [  -0.0007334600000000,  0.0001320500000000, -0.0010460700000000 ]  - [  -0.0007334600000000, -0.0001320500000000, -0.0010460700000000 ]  - [  -0.0011400000000000,  0.0000000000000000, -0.0010415300000000 ]  - [  -0.0007407100000000,  0.0001338800000000, -0.0008918400000000 ]  - [  -0.0007407100000000, -0.0001338800000000, -0.0008918400000000 ]  - [   0.0124674200000000, -0.0042004400000000, -0.0009450300000000 ]  - [   0.0008537600000000,  0.0000000000000000, -0.0011933900000000 ]  - [   0.0124674200000000,  0.0042004400000000, -0.0009450300000000 ]  - [   0.0007915500000000,  0.0002213900000000, -0.0007577000000000 ]  - [   0.0006390300000000,  0.0000000000000000, -0.0008218100000000 ]  - [   0.0007915500000000, -0.0002213900000000, -0.0007577000000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0735072000000000,  0.0000000000000000,  0.0149737100000000 ]  - [   0.0056980200000000,  0.0031505600000000,  0.0182237500000000 ]  - [   0.0056980200000000, -0.0031505600000000,  0.0182237500000000 ]  - [   0.0005715700000000,  0.0000000000000000,  0.0173867700000000 ]  - [   0.0001962100000000,  0.0000554100000000,  0.0174313500000000 ]  - [   0.0001962100000000, -0.0000554100000000,  0.0174313500000000 ]  - [  -0.0004430200000000,  0.0000000000000000,  0.0040713400000000 ]  - [   0.0025935800000000, -0.0023743000000000, -0.0050667900000000 ]  - [   0.0025935800000000,  0.0023743000000000, -0.0050667900000000 ]  - [   0.0007606100000000,  0.0000000000000000, -0.0113698900000000 ]  - [   0.0009948900000000, -0.0015924300000000, -0.0087158600000000 ]  - [   0.0009948900000000,  0.0015924300000000, -0.0087158600000000 ]  - [  -0.0054544300000000, -0.0009517600000000, -0.0090082400000000 ]  - [  -0.0017890000000000,  0.0000000000000000, -0.0076967100000000 ]  - [  -0.0054544300000000,  0.0009517600000000, -0.0090082400000000 ]  - [  -0.0017004900000000, -0.0000815000000000, -0.0073599300000000 ]  - [  -0.0016084800000000,  0.0000000000000000, -0.0072948100000000 ]  - [  -0.0017004900000000,  0.0000815000000000, -0.0073599300000000 ]  - [  -0.0003646100000000,  0.0001006300000000,  0.0175639000000000 ]  - [   0.0000478100000000,  0.0000000000000000,  0.0176258600000000 ]  - 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