# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e6896736-0867-4bf8-9001-ba00581c4337/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 U(HO2)2 / Pbca (61) / materials id 510128](https://mdr.nims.go.jp/datasets/58329d41-c3de-49bf-8cb6-bdb77eae1b30)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.752978810000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.003545190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.686771780000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.132476460000000,  0.458062860000000,  0.330211640000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.632476460000000,  0.041937140000000,  0.669788360000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.867523540000000,  0.958062860000000,  0.169788360000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.367523540000000,  0.541937140000000,  0.830211640000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.867523540000000,  0.541937140000000,  0.669788360000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.367523540000000,  0.958062860000000,  0.330211640000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.132476460000000,  0.041937140000000,  0.830211640000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.632476460000000,  0.458062860000000,  0.169788360000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.182748150000000,  0.305434720000000,  0.077611940000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.682748150000000,  0.194565280000000,  0.922388060000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.817251850000000,  0.805434720000000,  0.422388060000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.317251850000000,  0.694565280000000,  0.577611940000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.817251850000000,  0.694565280000000,  0.922388060000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.317251850000000,  0.805434720000000,  0.077611940000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.182748150000000,  0.194565280000000,  0.577611940000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.682748150000000,  0.305434720000000,  0.422388060000000 ]    mass: 15.999400  - symbol: H  # 17    coordinates: [  0.154478820000000,  0.348116990000000,  0.177453730000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.654478820000000,  0.151883010000000,  0.822546270000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.845521180000000,  0.848116990000000,  0.322546270000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.345521180000000,  0.651883010000000,  0.677453730000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.845521180000000,  0.651883010000000,  0.822546270000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.345521180000000,  0.848116990000000,  0.177453730000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.154478820000000,  0.151883010000000,  0.677453730000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.654478820000000,  0.348116990000000,  0.322546270000000 ]    mass: 1.007940  - symbol: U  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910  - symbol: U  # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910  - symbol: U  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910  - symbol: U  # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910  reciprocal_lattice: # without 2pi  - [     0.173822993796148,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.166568247319214,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.103233566632041 ] # c*unit_cell:  lattice:  - [     5.752978810000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.003545190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.686771780000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.132476460000000,  0.458062860000000,  0.330211640000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.632476460000000,  0.041937140000000,  0.669788360000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.867523540000000,  0.958062860000000,  0.169788360000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.367523540000000,  0.541937140000000,  0.830211640000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.867523540000000,  0.541937140000000,  0.669788360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.367523540000000,  0.958062860000000,  0.330211640000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.132476460000000,  0.041937140000000,  0.830211640000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.632476460000000,  0.458062860000000,  0.169788360000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.182748150000000,  0.305434720000000,  0.077611940000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.682748150000000,  0.194565280000000,  0.922388060000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.817251850000000,  0.805434720000000,  0.422388060000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.317251850000000,  0.694565280000000,  0.577611940000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.817251850000000,  0.694565280000000,  0.922388060000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.317251850000000,  0.805434720000000,  0.077611940000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.182748150000000,  0.194565280000000,  0.577611940000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.682748150000000,  0.305434720000000,  0.422388060000000 ]    mass: 15.999400    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.154478820000000,  0.348116990000000,  0.177453730000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.654478820000000,  0.151883010000000,  0.822546270000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.845521180000000,  0.848116990000000,  0.322546270000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.345521180000000,  0.651883010000000,  0.677453730000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.845521180000000,  0.651883010000000,  0.822546270000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.345521180000000,  0.848116990000000,  0.177453730000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.154478820000000,  0.151883010000000,  0.677453730000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.654478820000000,  0.348116990000000,  0.322546270000000 ]    mass: 1.007940    reduced_to: 24  - symbol: U  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 25  - symbol: U  # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 26  - symbol: U  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 27  - symbol: U  # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 28supercell:  lattice:  - [    11.505957620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.007090379999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.686771780000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.066238230000000,  0.229031430000000,  0.330211640000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.566238230000000,  0.229031430000000,  0.330211640000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.066238230000000,  0.729031430000000,  0.330211640000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.566238230000000,  0.729031430000000,  0.330211640000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.316238230000000,  0.020968570000000,  0.669788360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.816238230000000,  0.020968570000000,  0.669788360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.316238230000000,  0.520968570000000,  0.669788360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.816238230000000,  0.520968570000000,  0.669788360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.433761770000000,  0.479031430000000,  0.169788360000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.933761770000000,  0.479031430000000,  0.169788360000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.433761770000000,  0.979031430000000,  0.169788360000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.933761770000000,  0.979031430000000,  0.169788360000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.183761770000000,  0.270968570000000,  0.830211640000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.683761770000000,  0.270968570000000,  0.830211640000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.183761770000000,  0.770968570000000,  0.830211640000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.683761770000000,  0.770968570000000,  0.830211640000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.433761770000000,  0.270968570000000,  0.669788360000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.933761770000000,  0.270968570000000,  0.669788360000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.433761770000000,  0.770968570000000,  0.669788360000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.933761770000000,  0.770968570000000,  0.669788360000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.183761770000000,  0.479031430000000,  0.330211640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.683761770000000,  0.479031430000000,  0.330211640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.183761770000000,  0.979031430000000,  0.330211640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.683761770000000,  0.979031430000000,  0.330211640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.066238230000000,  0.020968570000000,  0.830211640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.566238230000000,  0.020968570000000,  0.830211640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.066238230000000,  0.520968570000000,  0.830211640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.566238230000000,  0.520968570000000,  0.830211640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.316238230000000,  0.229031430000000,  0.169788360000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.816238230000000,  0.229031430000000,  0.169788360000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.316238230000000,  0.729031430000000,  0.169788360000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.816238230000000,  0.729031430000000,  0.169788360000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.091374075000000,  0.152717360000000,  0.077611940000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.591374075000000,  0.152717360000000,  0.077611940000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.091374075000000,  0.652717360000000,  0.077611940000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.591374075000000,  0.652717360000000,  0.077611940000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.341374075000000,  0.097282640000000,  0.922388060000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.841374075000000,  0.097282640000000,  0.922388060000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.341374075000000,  0.597282640000000,  0.922388060000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.841374075000000,  0.597282640000000,  0.922388060000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.408625925000000,  0.402717360000000,  0.422388060000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.908625925000000,  0.402717360000000,  0.422388060000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.408625925000000,  0.902717360000000,  0.422388060000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.908625925000000,  0.902717360000000,  0.422388060000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.158625925000000,  0.347282640000000,  0.577611940000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.658625925000000,  0.347282640000000,  0.577611940000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.158625925000000,  0.847282640000000,  0.577611940000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.658625925000000,  0.847282640000000,  0.577611940000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.408625925000000,  0.347282640000000,  0.922388060000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.908625925000000,  0.347282640000000,  0.922388060000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.408625925000000,  0.847282640000000,  0.922388060000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.908625925000000,  0.847282640000000,  0.922388060000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.158625925000000,  0.402717360000000,  0.077611940000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.658625925000000,  0.402717360000000,  0.077611940000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.158625925000000,  0.902717360000000,  0.077611940000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.658625925000000,  0.902717360000000,  0.077611940000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.091374075000000,  0.097282640000000,  0.577611940000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.591374075000000,  0.097282640000000,  0.577611940000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.091374075000000,  0.597282640000000,  0.577611940000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.591374075000000,  0.597282640000000,  0.577611940000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.341374075000000,  0.152717360000000,  0.422388060000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.841374075000000,  0.152717360000000,  0.422388060000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.341374075000000,  0.652717360000000,  0.422388060000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.841374075000000,  0.652717360000000,  0.422388060000000 ]    mass: 15.999400    reduced_to: 61  - symbol: H  # 65    coordinates: [  0.077239410000000,  0.174058495000000,  0.177453730000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 66    coordinates: [  0.577239410000000,  0.174058495000000,  0.177453730000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 67    coordinates: [  0.077239410000000,  0.674058495000000,  0.177453730000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 68    coordinates: [  0.577239410000000,  0.674058495000000,  0.177453730000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 69    coordinates: [  0.327239410000000,  0.075941505000000,  0.822546270000000 ]    mass: 1.007940    reduced_to: 69  - symbol: H  # 70    coordinates: [  0.827239410000000,  0.075941505000000,  0.822546270000000 ]    mass: 1.007940    reduced_to: 69  - symbol: H  # 71    coordinates: [  0.327239410000000,  0.575941505000000,  0.822546270000000 ]    mass: 1.007940    reduced_to: 69  - symbol: H  # 72    coordinates: [  0.827239410000000,  0.575941505000000,  0.822546270000000 ]    mass: 1.007940    reduced_to: 69  - symbol: H  # 73    coordinates: [  0.422760590000000,  0.424058495000000,  0.322546270000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 74    coordinates: [  0.922760590000000,  0.424058495000000,  0.322546270000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 75    coordinates: [  0.422760590000000,  0.924058495000000,  0.322546270000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 76    coordinates: [  0.922760590000000,  0.924058495000000,  0.322546270000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 77    coordinates: [  0.172760590000000,  0.325941505000000,  0.677453730000000 ]    mass: 1.007940    reduced_to: 77  - symbol: H  # 78    coordinates: [  0.672760590000000,  0.325941505000000,  0.677453730000000 ]    mass: 1.007940    reduced_to: 77  - symbol: H  # 79    coordinates: [  0.172760590000000,  0.825941505000000,  0.677453730000000 ]    mass: 1.007940    reduced_to: 77  - symbol: H  # 80    coordinates: [  0.672760590000000,  0.825941505000000,  0.677453730000000 ]    mass: 1.007940    reduced_to: 77  - symbol: H  # 81    coordinates: [  0.422760590000000,  0.325941505000000,  0.822546270000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 82    coordinates: [  0.922760590000000,  0.325941505000000,  0.822546270000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 83    coordinates: [  0.422760590000000,  0.825941505000000,  0.822546270000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 84    coordinates: [  0.922760590000000,  0.825941505000000,  0.822546270000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 85    coordinates: [  0.172760590000000,  0.424058495000000,  0.177453730000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 86    coordinates: [  0.672760590000000,  0.424058495000000,  0.177453730000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 87    coordinates: [  0.172760590000000,  0.924058495000000,  0.177453730000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 88    coordinates: [  0.672760590000000,  0.924058495000000,  0.177453730000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 89    coordinates: [  0.077239410000000,  0.075941505000000,  0.677453730000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 90    coordinates: [  0.577239410000000,  0.075941505000000,  0.677453730000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 91    coordinates: [  0.077239410000000,  0.575941505000000,  0.677453730000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 92    coordinates: [  0.577239410000000,  0.575941505000000,  0.677453730000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 93    coordinates: [  0.327239410000000,  0.174058495000000,  0.322546270000000 ]    mass: 1.007940    reduced_to: 93  - symbol: H  # 94    coordinates: [  0.827239410000000,  0.174058495000000,  0.322546270000000 ]    mass: 1.007940    reduced_to: 93  - symbol: H  # 95    coordinates: [  0.327239410000000,  0.674058495000000,  0.322546270000000 ]    mass: 1.007940    reduced_to: 93  - symbol: H  # 96    coordinates: [  0.827239410000000,  0.674058495000000,  0.322546270000000 ]    mass: 1.007940    reduced_to: 93  - symbol: U  # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 97  - symbol: U  # 101    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 101  - symbol: U  # 102    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 101  - symbol: U  # 103    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 101  - symbol: U  # 104    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 101  - symbol: U  # 105    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 105  - symbol: U  # 106    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 105  - symbol: U  # 107    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 105  - symbol: U  # 108    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 105  - symbol: U  # 109    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 109  - symbol: U  # 110    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 109  - symbol: U  # 111    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 109  - symbol: U  # 112    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 109born_effective_charge:- # 1 (O)  - [ -0.988747970000000,  0.202973770000000,  0.781823790000000 ]  - [  0.156855120000000, -0.773947130000000, -0.514737810000000 ]  - [  0.743156700000000, -0.510701170000000, -2.803922380000000 ]- # 2 (O)  - [ -0.988747970000000, -0.202973770000000, -0.781823790000000 ]  - [ -0.156855120000000, -0.773947130000000, -0.514737810000000 ]  - [ -0.743156700000000, -0.510701170000000, -2.803922380000000 ]- # 3 (O)  - [ -0.988747970000000, -0.202973770000000,  0.781823790000000 ]  - [ -0.156855120000000, -0.773947130000000,  0.514737810000000 ]  - [  0.743156700000000,  0.510701170000000, -2.803922380000000 ]- # 4 (O)  - [ -0.988747970000000,  0.202973770000000, -0.781823790000000 ]  - [  0.156855120000000, -0.773947130000000,  0.514737810000000 ]  - [ -0.743156700000000,  0.510701170000000, -2.803922380000000 ]- # 5 (O)  - [ -0.988747970000000,  0.202973770000000,  0.781823790000000 ]  - [  0.156855120000000, -0.773947130000000, -0.514737810000000 ]  - [  0.743156700000000, -0.510701170000000, -2.803922380000000 ]- # 6 (O)  - [ -0.988747970000000, -0.202973770000000, -0.781823790000000 ]  - [ -0.156855120000000, -0.773947130000000, -0.514737810000000 ]  - [ -0.743156700000000, -0.510701170000000, -2.803922380000000 ]- # 7 (O)  - [ -0.988747970000000, -0.202973770000000,  0.781823790000000 ]  - [ -0.156855120000000, -0.773947130000000,  0.514737810000000 ]  - [  0.743156700000000,  0.510701170000000, -2.803922380000000 ]- # 8 (O)  - [ -0.988747970000000,  0.202973770000000, -0.781823790000000 ]  - [  0.156855120000000, -0.773947130000000,  0.514737810000000 ]  - [ -0.743156700000000,  0.510701170000000, -2.803922380000000 ]- # 9 (O)  - [ -2.090916240000000, -1.241333050000000,  0.268509330000000 ]  - [ -1.241248170000000, -2.346913080000000, -0.390302070000000 ]  - [  0.170916040000000, -0.409216770000000, -1.579045760000000 ]- # 10 (O)  - [ -2.090916240000000,  1.241333050000000, -0.268509330000000 ]  - [  1.241248170000000, -2.346913080000000, -0.390302070000000 ]  - [ -0.170916040000000, -0.409216770000000, -1.579045760000001 ]- # 11 (O)  - [ -2.090916240000000,  1.241333050000000,  0.268509330000000 ]  - [  1.241248170000000, -2.346913080000000,  0.390302070000000 ]  - [  0.170916040000000,  0.409216770000000, -1.579045760000001 ]- # 12 (O)  - [ -2.090916240000000, -1.241333050000000, -0.268509330000000 ]  - [ -1.241248170000000, -2.346913080000000,  0.390302070000000 ]  - [ -0.170916040000000,  0.409216770000000, -1.579045760000001 ]- # 13 (O)  - [ -2.090916240000000, -1.241333050000000,  0.268509330000000 ]  - [ -1.241248170000000, -2.346913080000000, -0.390302070000000 ]  - [  0.170916040000000, -0.409216770000000, -1.579045760000001 ]- # 14 (O)  - [ -2.090916240000000,  1.241333050000000, -0.268509330000000 ]  - [  1.241248170000000, -2.346913080000000, -0.390302070000000 ]  - [ -0.170916040000000, -0.409216770000000, -1.579045760000001 ]- # 15 (O)  - [ -2.090916240000000,  1.241333050000000,  0.268509330000000 ]  - [  1.241248170000000, -2.346913080000000,  0.390302070000000 ]  - [  0.170916040000000,  0.409216770000000, -1.579045760000001 ]- # 16 (O)  - [ -2.090916240000000, -1.241333050000000, -0.268509330000000 ]  - [ -1.241248170000000, -2.346913080000000,  0.390302070000000 ]  - [ -0.170916040000000,  0.409216770000000, -1.579045760000001 ]- # 17 (H)  - [  0.345922250000000, -0.243386250000000, -0.356310830000000 ]  - [ -0.164590070000000,  0.482427400000000,  0.488808660000000 ]  - [ -0.145443780000000,  0.516970200000000,  1.822681780000000 ]- # 18 (H)  - [  0.345922250000000,  0.243386250000000,  0.356310830000000 ]  - [  0.164590070000000,  0.482427400000000,  0.488808660000000 ]  - [  0.145443780000000,  0.516970200000000,  1.822681780000000 ]- # 19 (H)  - [  0.345922250000000,  0.243386250000000, -0.356310830000000 ]  - [  0.164590070000000,  0.482427400000000, -0.488808660000000 ]  - [ -0.145443780000000, -0.516970200000000,  1.822681780000000 ]- # 20 (H)  - [  0.345922250000000, -0.243386250000000,  0.356310830000000 ]  - [ -0.164590070000000,  0.482427400000000, -0.488808660000000 ]  - [  0.145443780000000, -0.516970200000000,  1.822681780000000 ]- # 21 (H)  - [  0.345922250000000, -0.243386250000000, -0.356310830000000 ]  - [ -0.164590070000000,  0.482427400000000,  0.488808660000000 ]  - [ -0.145443780000000,  0.516970200000000,  1.822681780000000 ]- # 22 (H)  - [  0.345922250000000,  0.243386250000000,  0.356310830000000 ]  - [  0.164590070000000,  0.482427400000000,  0.488808660000000 ]  - [  0.145443780000000,  0.516970200000000,  1.822681780000000 ]- # 23 (H)  - [  0.345922250000000,  0.243386250000000, -0.356310830000000 ]  - [  0.164590070000000,  0.482427400000000, -0.488808660000000 ]  - [ -0.145443780000000, -0.516970200000000,  1.822681780000000 ]- # 24 (H)  - [  0.345922250000000, -0.243386250000000,  0.356310830000000 ]  - [ -0.164590070000000,  0.482427400000000, -0.488808660000000 ]  - [  0.145443780000000, -0.516970200000000,  1.822681780000000 ]- # 25 (U)  - [  5.467483910000000,  0.385044280000000,  0.384047920000000 ]  - [ -0.161829790000000,  5.276865620000000, -0.330061170000000 ]  - [ -0.147976840000000, -0.128647750000000,  5.120572720000000 ]- # 26 (U)  - [  5.467483910000000, -0.385044280000000, -0.384047920000000 ]  - [  0.161829790000000,  5.276865620000000, -0.330061170000000 ]  - [  0.147976840000000, -0.128647750000000,  5.120572720000000 ]- # 27 (U)  - [  5.467483910000000, -0.385044280000000,  0.384047920000000 ]  - [  0.161829790000000,  5.276865620000000,  0.330061170000000 ]  - [ -0.147976840000000,  0.128647750000000,  5.120572720000000 ]- # 28 (U)  - [  5.467483910000000,  0.385044280000000, -0.384047920000000 ]  - [ -0.161829790000000,  5.276865620000000,  0.330061170000000 ]  - [  0.147976840000000,  0.128647750000000,  5.120572720000000 ]dielectric_constant:  - [  3.767821380000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.776513490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.870900990000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0876619400000000,  0.0186592900000000,  0.1312019600000000 ]  - [   0.0004699200000000, -0.0002080200000000, -0.0008488500000000 ]  - [  -0.0005609500000000, -0.0001396800000000, -0.0001433100000000 ]  - [  -0.0000775300000000, -0.0001880200000000, -0.0005829500000000 ]  - [  -0.0002003600000000,  0.0002469600000000,  0.0008227100000000 ]  - [  -0.0002025000000000,  0.0004226300000000, -0.0001523000000000 ]  - [  -0.0002139800000000,  0.0001258600000000,  0.0006907100000000 ]  - [  -0.0002154600000000, -0.0002623900000000, -0.0000316700000000 ]  - [   0.0005994100000000,  0.0000378300000000,  0.0003008400000000 ]  - [  -0.0004620600000000, -0.0005134100000000,  0.0019551300000000 ]  - [   0.0006014600000000, -0.0002692200000000,  0.0003117600000000 ]  - [  -0.0004599700000000, -0.0003832700000000,  0.0015772400000000 ]  - [  -0.0005648100000000,  0.0005823300000000, -0.0025048900000000 ]  - [   0.0004842000000000,  0.0001651900000000, -0.0007884200000000 ]  - [   0.0001696000000000,  0.0001302400000000, -0.0007524900000000 ]  - [   0.0002181100000000,  0.0001938500000000, -0.0008032600000000 ]  - [   0.0004978500000000,  0.0001797400000000,  0.0004944100000000 ]  - [  -0.0054108900000000,  0.0002923000000000,  0.0031454100000000 ]  - [   0.0004216100000000,  0.0000785700000000,  0.0003512100000000 ]  - [   0.0001427100000000,  0.0001288300000000,  0.0004203900000000 ]  - [   0.0015355200000000,  0.0022712800000000,  0.0019175500000000 ]  - [   0.0008391400000000, -0.0001741400000000,  0.0001525400000000 ]  - [   0.0015394900000000, -0.0024161200000000,  0.0013738100000000 ]  - [   0.0008405000000000,  0.0002217900000000,  0.0003887300000000 ]  - [  -0.0001443300000000,  0.0001988100000000, -0.0016719300000000 ]  - [   0.0000679200000000,  0.0002562600000000, -0.0010234700000000 ]  - [  -0.0004201100000000,  0.0001393200000000, -0.0008515200000000 ]  - [   0.0000339000000000,  0.0002446000000000, -0.0009926400000000 ]  - [   0.0012598000000000,  0.0000505500000000, -0.0033417900000000 ]  - [   0.0012324700000000, -0.0003398200000000,  0.0032375400000000 ]  - [  -0.0001906100000000, -0.0002073100000000,  0.0006288600000000 ]  - [  -0.0001901100000000, -0.0002796100000000,  0.0008909400000000 ]  - [  -0.0025846700000000, -0.0045641200000000, -0.0114362000000000 ]  - [   0.0010219500000000,  0.0007601200000000, -0.0002123700000000 ]  - [  -0.0000937100000000,  0.0002416400000000, -0.0000901100000000 ]  - [   0.0004239400000000,  0.0004571700000000, -0.0000785800000000 ]  - [   0.0010943700000000, -0.0012770900000000, -0.0001179900000000 ]  - [  -0.0006907500000000,  0.0005193500000000, -0.0004107700000000 ]  - [   0.0003309900000000, -0.0003198000000000,  0.0001148200000000 ]  - [   0.0001208400000000, -0.0005217400000000, -0.0001674700000000 ]  - [   0.0002647900000000,  0.0006312200000000,  0.0004278500000000 ]  - [   0.0038182500000000, -0.0074711100000000,  0.0012683600000000 ]  - [   0.0004398200000000, -0.0002981100000000,  0.0002095500000000 ]  - [  -0.0010903100000000,  0.0010593700000000,  0.0006430500000000 ]  - [  -0.0073445500000000, -0.0036397400000000,  0.0023893300000000 ]  - [   0.0011268000000000,  0.0003149700000000, -0.0001745600000000 ]  - [  -0.0008493500000000, -0.0007679700000000, -0.0001128100000000 ]  - [   0.0004133900000000,  0.0003534800000000, -0.0003750800000000 ]  - [   0.0007859000000000,  0.0004559400000000, -0.0001152000000000 ]  - [  -0.0005302600000000, -0.0011794200000000, -0.0014442400000000 ]  - [  -0.0000644200000000, -0.0004041500000000,  0.0000467900000000 ]  - [  -0.0006560700000000, -0.0008150000000000, -0.0000609100000000 ]  - [  -0.0011089900000000,  0.0025164400000000, -0.0015670100000000 ]  - [   0.0004103500000000, -0.0000502800000000,  0.0000922900000000 ]  - [  -0.0000052800000000, -0.0003429200000000, -0.0003997500000000 ]  - [   0.0000488500000000,  0.0002989500000000,  0.0001866000000000 ]  - [  -0.0062620700000000,  0.0067524900000000,  0.0019880300000000 ]  - [   0.0015132100000000, -0.0010932600000000, -0.0003528500000000 ]  - [  -0.0003389000000000, -0.0002571700000000, -0.0001379400000000 ]  - [   0.0009601100000000, -0.0008282200000000, -0.0003668700000000 ]  - [   0.0044263600000000, -0.0008267500000000,  0.0020384400000000 ]  - [   0.0093532400000000,  0.0052139900000000, -0.0008891700000000 ]  - [   0.0005020000000000,  0.0005730600000000,  0.0002667200000000 ]  - [  -0.0002154300000000, -0.0004948400000000,  0.0003796800000000 ]  - [   0.0049104000000000,  0.0039426700000000,  0.0112526400000000 ]  - [  -0.0004256300000000, -0.0001623700000000, -0.0007865900000000 ]  - [  -0.0001053500000000, -0.0003245200000000, -0.0009947400000000 ]  - [  -0.0002448100000000, -0.0002378300000000, -0.0008953000000000 ]  - [  -0.0001535600000000,  0.0003042200000000,  0.0009972100000000 ]  - [  -0.0002516800000000,  0.0002467200000000,  0.0014504400000000 ]  - [  -0.0001987700000000,  0.0002266300000000,  0.0008665100000000 ]  - [  -0.0001425000000000,  0.0004585600000000,  0.0012666800000000 ]  - [  -0.0000707600000000, -0.0004652500000000,  0.0008580500000000 ]  - [   0.0017656100000000,  0.0010348900000000, -0.0017179300000000 ]  - [   0.0000824800000000, -0.0002070000000000,  0.0008435800000000 ]  - [   0.0003923700000000, -0.0001219700000000,  0.0001982100000000 ]  - [   0.0001759100000000,  0.0005338300000000,  0.0005693200000000 ]  - [  -0.0000267300000000,  0.0003456400000000, -0.0006903300000000 ]  - [   0.0002213000000000,  0.0002421800000000, -0.0007437600000000 ]  - [   0.0001949100000000,  0.0002123400000000, -0.0006166200000000 ]  - [   0.0001085000000000,  0.0003456400000000,  0.0010432300000000 ]  - [  -0.0001057800000000,  0.0010031200000000,  0.0030319300000000 ]  - [   0.0001331100000000,  0.0003369400000000,  0.0009792800000000 ]  - [   0.0002204500000000,  0.0002976700000000,  0.0010472800000000 ]  - [  -0.0002162700000000, -0.0017463800000000, -0.0003797800000000 ]  - [   0.0000587100000000, -0.0003662000000000, -0.0012135800000000 ]  - [   0.0002599200000000,  0.0001044600000000, -0.0005620600000000 ]  - [   0.0001199500000000, -0.0004584500000000, -0.0013150700000000 ]  - [  -0.0011531900000000, -0.0005032100000000,  0.0000355100000000 ]  - [  -0.0003068100000000,  0.0001207700000000, -0.0005308700000000 ]  - 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