# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39eb6d49-a6ea-4b8d-865a-811d8a3a35bc/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 K3NaUC3O11 / P-62c (190) / materials id 557407](https://mdr.nims.go.jp/datasets/db38cb33-36fc-428e-ab16-15907b6f549b)

## 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: "P-62c"  number: 190  Hall_symbol: "P -6c -2c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.266648220000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.633324120000000,     8.025152780000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.291131890000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.699717970000000,  0.699717970000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.699717970000000,  0.699717970000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.300282030000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.300282030000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.300282030000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.300282030000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Na # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 22.989769  - symbol: U  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 238.028910  - symbol: U  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 238.028910  - symbol: C  # 11    coordinates: [  0.368326520000000,  0.356129750000000,  0.750000000000000 ]    mass: 12.010700  - symbol: C  # 12    coordinates: [  0.631673480000000,  0.987803220000000,  0.250000000000000 ]    mass: 12.010700  - symbol: C  # 13    coordinates: [  0.643870250000000,  0.012196780000000,  0.750000000000000 ]    mass: 12.010700  - symbol: C  # 14    coordinates: [  0.356129750000000,  0.368326520000000,  0.250000000000000 ]    mass: 12.010700  - symbol: C  # 15    coordinates: [  0.012196780000000,  0.643870250000000,  0.250000000000000 ]    mass: 12.010700  - symbol: C  # 16    coordinates: [  0.987803220000000,  0.631673480000000,  0.750000000000000 ]    mass: 12.010700  - symbol: O  # 17    coordinates: [  0.519366790000000,  0.486813440000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.761419350000000,  0.128764820000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.028296490000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.153416700000000,  0.786112250000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.528296490000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.032553350000000,  0.513186560000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.846583300000000,  0.632695550000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.128764820000000,  0.761419350000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.213887750000000,  0.367304450000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.513186560000000,  0.032553350000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.486813440000000,  0.519366790000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.786112250000000,  0.153416700000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.480633210000000,  0.967446650000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.367304450000000,  0.213887750000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.471703510000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.971703510000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.967446650000000,  0.480633210000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.632695550000000,  0.846583300000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.367345470000000,  0.238580650000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.238580650000000,  0.367345470000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.871235180000000,  0.632654530000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.632654530000000,  0.871235180000000,  0.750000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.107913883883249,     0.062304109938595,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.124608219608250,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.120610793950354 ] # c*unit_cell:  lattice:  - [     9.266648220000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.633324120000000,     8.025152780000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.291131890000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.699717970000000,  0.699717970000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.699717970000000,  0.699717970000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.300282030000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.300282030000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.300282030000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.300282030000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: U  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 9  - symbol: U  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 10  - symbol: C  # 11    coordinates: [  0.368326520000000,  0.356129750000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 11  - symbol: C  # 12    coordinates: [  0.631673480000000,  0.987803220000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 12  - symbol: C  # 13    coordinates: [  0.643870250000000,  0.012196780000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 14    coordinates: [  0.356129750000000,  0.368326520000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 14  - symbol: C  # 15    coordinates: [  0.012196780000000,  0.643870250000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 15  - symbol: C  # 16    coordinates: [  0.987803220000000,  0.631673480000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.519366790000000,  0.486813440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.761419350000000,  0.128764820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.028296490000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.153416700000000,  0.786112250000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.528296490000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.032553350000000,  0.513186560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.846583300000000,  0.632695550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.128764820000000,  0.761419350000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.213887750000000,  0.367304450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.513186560000000,  0.032553350000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.486813440000000,  0.519366790000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.786112250000000,  0.153416700000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.480633210000000,  0.967446650000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.367304450000000,  0.213887750000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.471703510000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.971703510000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.967446650000000,  0.480633210000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.632695550000000,  0.846583300000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.367345470000000,  0.238580650000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.238580650000000,  0.367345470000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.871235180000000,  0.632654530000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.632654530000000,  0.871235180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 38supercell:  lattice:  - [     9.266648220000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.633324120000000,     8.025152780000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.582263780000002 ] # c  points:  - symbol: K  # 1    coordinates: [  0.699717970000000,  0.699717970000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.699717970000000,  0.699717970000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.699717970000000,  0.699717970000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.699717970000000,  0.699717970000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.300282030000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.300282030000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.300282030000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.300282030000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.300282030000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.000000000000000,  0.300282030000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.300282030000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.300282030000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: Na # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 15  - symbol: Na # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 15  - symbol: U  # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.375000000000000 ]    mass: 238.028910    reduced_to: 17  - symbol: U  # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.875000000000000 ]    mass: 238.028910    reduced_to: 17  - symbol: U  # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.125000000000000 ]    mass: 238.028910    reduced_to: 19  - symbol: U  # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.625000000000000 ]    mass: 238.028910    reduced_to: 19  - symbol: C  # 21    coordinates: [  0.368326520000000,  0.356129750000000,  0.375000000000000 ]    mass: 12.010700    reduced_to: 21  - symbol: C  # 22    coordinates: [  0.368326520000000,  0.356129750000000,  0.875000000000000 ]    mass: 12.010700    reduced_to: 21  - symbol: C  # 23    coordinates: [  0.631673480000000,  0.987803220000000,  0.125000000000000 ]    mass: 12.010700    reduced_to: 23  - symbol: C  # 24    coordinates: [  0.631673480000000,  0.987803220000000,  0.625000000000000 ]    mass: 12.010700    reduced_to: 23  - symbol: C  # 25    coordinates: [  0.643870250000000,  0.012196780000000,  0.375000000000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 26    coordinates: [  0.643870250000000,  0.012196780000000,  0.875000000000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 27    coordinates: [  0.356129750000000,  0.368326520000000,  0.125000000000000 ]    mass: 12.010700    reduced_to: 27  - symbol: C  # 28    coordinates: [  0.356129750000000,  0.368326520000000,  0.625000000000000 ]    mass: 12.010700    reduced_to: 27  - symbol: C  # 29    coordinates: [  0.012196780000000,  0.643870250000000,  0.125000000000000 ]    mass: 12.010700    reduced_to: 29  - symbol: C  # 30    coordinates: [  0.012196780000000,  0.643870250000000,  0.625000000000000 ]    mass: 12.010700    reduced_to: 29  - symbol: C  # 31    coordinates: [  0.987803220000000,  0.631673480000000,  0.375000000000000 ]    mass: 12.010700    reduced_to: 31  - symbol: C  # 32    coordinates: [  0.987803220000000,  0.631673480000000,  0.875000000000000 ]    mass: 12.010700    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.519366790000000,  0.486813440000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.519366790000000,  0.486813440000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.761419350000000,  0.128764820000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.761419350000000,  0.128764820000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.014148245000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.514148245000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.153416700000000,  0.786112250000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.153416700000000,  0.786112250000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.264148245000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.666666670000000,  0.333333330000000,  0.764148245000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.032553350000000,  0.513186560000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.032553350000000,  0.513186560000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.846583300000000,  0.632695550000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.846583300000000,  0.632695550000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.128764820000000,  0.761419350000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.128764820000000,  0.761419350000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.213887750000000,  0.367304450000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.213887750000000,  0.367304450000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.513186560000000,  0.032553350000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.513186560000000,  0.032553350000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.486813440000000,  0.519366790000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.486813440000000,  0.519366790000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.786112250000000,  0.153416700000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.786112250000000,  0.153416700000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.480633210000000,  0.967446650000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.480633210000000,  0.967446650000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.367304450000000,  0.213887750000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.367304450000000,  0.213887750000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.333333330000000,  0.666666670000000,  0.235851755000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.333333330000000,  0.666666670000000,  0.735851755000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.485851755000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.985851755000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.967446650000000,  0.480633210000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.967446650000000,  0.480633210000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.632695550000000,  0.846583300000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.632695550000000,  0.846583300000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 69    coordinates: [  0.367345470000000,  0.238580650000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.367345470000000,  0.238580650000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.238580650000000,  0.367345470000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.238580650000000,  0.367345470000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 73    coordinates: [  0.871235180000000,  0.632654530000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.871235180000000,  0.632654530000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.632654530000000,  0.871235180000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.632654530000000,  0.871235180000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 75displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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