# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0126f751-676f-496c-ab36-97e7f4c6ae00/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 K5YO4 / Pbca (61) / materials id 769262](https://mdr.nims.go.jp/datasets/fcff3a24-69db-4dfd-b034-5b25a5778bab)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.888385750000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    20.948218210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.010002620000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.906690180000000,  0.935528300000000,  0.936880600000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.593309820000000,  0.435528300000000,  0.936880600000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.392595230000000,  0.250316310000000,  0.915843720000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.107404770000000,  0.750316310000000,  0.915843720000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.094884920000000,  0.501927680000000,  0.831452970000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.405115080000000,  0.001927680000000,  0.831452970000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.611780340000000,  0.827332990000000,  0.825238540000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.888219660000000,  0.327332990000000,  0.825238540000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.419294680000000,  0.639449690000000,  0.800825560000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.080705320000000,  0.139449690000000,  0.800825560000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.919294680000000,  0.639449690000000,  0.699174440000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.580705320000000,  0.139449690000000,  0.699174440000000 ]    mass: 39.098300  - symbol: K  # 13    coordinates: [  0.111780340000000,  0.827332990000000,  0.674761460000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.388219660000000,  0.327332990000000,  0.674761460000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.594884920000000,  0.501927680000000,  0.668547030000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.905115080000000,  0.001927680000000,  0.668547030000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.607404770000000,  0.750316310000000,  0.584156280000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.892595230000000,  0.250316310000000,  0.584156280000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.093309820000000,  0.435528300000000,  0.563119400000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.406690180000000,  0.935528300000000,  0.563119400000000 ]    mass: 39.098300  - symbol: K  # 21    coordinates: [  0.906690180000000,  0.564471700000000,  0.436880600000000 ]    mass: 39.098300  - symbol: K  # 22    coordinates: [  0.593309820000000,  0.064471700000000,  0.436880600000000 ]    mass: 39.098300  - symbol: K  # 23    coordinates: [  0.107404770000000,  0.749683690000000,  0.415843720000000 ]    mass: 39.098300  - symbol: K  # 24    coordinates: [  0.392595230000000,  0.249683690000000,  0.415843720000000 ]    mass: 39.098300  - symbol: K  # 25    coordinates: [  0.405115080000000,  0.498072320000000,  0.331452970000000 ]    mass: 39.098300  - symbol: K  # 26    coordinates: [  0.094884920000000,  0.998072320000000,  0.331452970000000 ]    mass: 39.098300  - symbol: K  # 27    coordinates: [  0.888219660000000,  0.172667010000000,  0.325238540000000 ]    mass: 39.098300  - symbol: K  # 28    coordinates: [  0.611780340000000,  0.672667010000000,  0.325238540000000 ]    mass: 39.098300  - symbol: K  # 29    coordinates: [  0.419294680000000,  0.860550310000000,  0.300825560000000 ]    mass: 39.098300  - symbol: K  # 30    coordinates: [  0.080705320000000,  0.360550310000000,  0.300825560000000 ]    mass: 39.098300  - symbol: K  # 31    coordinates: [  0.919294680000000,  0.860550310000000,  0.199174440000000 ]    mass: 39.098300  - symbol: K  # 32    coordinates: [  0.580705320000000,  0.360550310000000,  0.199174440000000 ]    mass: 39.098300  - symbol: K  # 33    coordinates: [  0.388219660000000,  0.172667010000000,  0.174761460000000 ]    mass: 39.098300  - symbol: K  # 34    coordinates: [  0.111780340000000,  0.672667010000000,  0.174761460000000 ]    mass: 39.098300  - symbol: K  # 35    coordinates: [  0.594884920000000,  0.998072320000000,  0.168547030000000 ]    mass: 39.098300  - symbol: K  # 36    coordinates: [  0.905115080000000,  0.498072320000000,  0.168547030000000 ]    mass: 39.098300  - symbol: K  # 37    coordinates: [  0.607404770000000,  0.749683690000000,  0.084156280000000 ]    mass: 39.098300  - symbol: K  # 38    coordinates: [  0.892595230000000,  0.249683690000000,  0.084156280000000 ]    mass: 39.098300  - symbol: K  # 39    coordinates: [  0.093309820000000,  0.064471700000000,  0.063119400000000 ]    mass: 39.098300  - symbol: K  # 40    coordinates: [  0.406690180000000,  0.564471700000000,  0.063119400000000 ]    mass: 39.098300  - symbol: Y  # 41    coordinates: [  0.825563760000000,  0.622601800000000,  0.961644670000000 ]    mass: 88.905850  - symbol: Y  # 42    coordinates: [  0.674436240000000,  0.122601800000000,  0.961644670000000 ]    mass: 88.905850  - symbol: Y  # 43    coordinates: [  0.325563760000000,  0.622601800000000,  0.538355330000000 ]    mass: 88.905850  - symbol: Y  # 44    coordinates: [  0.174436240000000,  0.122601800000000,  0.538355330000000 ]    mass: 88.905850  - symbol: Y  # 45    coordinates: [  0.674436240000000,  0.377398200000000,  0.461644670000000 ]    mass: 88.905850  - symbol: Y  # 46    coordinates: [  0.825563760000000,  0.877398200000000,  0.461644670000000 ]    mass: 88.905850  - symbol: Y  # 47    coordinates: [  0.325563760000000,  0.877398200000000,  0.038355330000000 ]    mass: 88.905850  - symbol: Y  # 48    coordinates: [  0.174436240000000,  0.377398200000000,  0.038355330000000 ]    mass: 88.905850  - symbol: O  # 49    coordinates: [  0.132574560000000,  0.620407020000000,  0.949014050000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.367425440000000,  0.120407020000000,  0.949014050000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.764726920000000,  0.209213110000000,  0.880969540000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.735273080000000,  0.709213110000000,  0.880969540000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.698251220000000,  0.547017930000000,  0.868644850000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.801748780000000,  0.047017930000000,  0.868644850000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.243043530000000,  0.875549540000000,  0.865875060000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.256956470000000,  0.375549540000000,  0.865875060000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.756956470000000,  0.375549540000000,  0.634124940000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.743043530000000,  0.875549540000000,  0.634124940000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.198251220000000,  0.547017930000000,  0.631355150000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.301748780000000,  0.047017930000000,  0.631355150000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.235273080000000,  0.709213110000000,  0.619030460000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.264726920000000,  0.209213110000000,  0.619030460000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.632574560000000,  0.620407020000000,  0.550985950000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.867425440000000,  0.120407020000000,  0.550985950000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.367425440000000,  0.379592980000000,  0.449014050000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.132574560000000,  0.879592980000000,  0.449014050000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.735273080000000,  0.790786890000000,  0.380969540000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.764726920000000,  0.290786890000000,  0.380969540000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.801748780000000,  0.452982070000000,  0.368644850000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.698251220000000,  0.952982070000000,  0.368644850000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.256956470000000,  0.124450460000000,  0.365875060000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.243043530000000,  0.624450460000000,  0.365875060000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.756956470000000,  0.124450460000000,  0.134124940000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.743043530000000,  0.624450460000000,  0.134124940000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.198251220000000,  0.952982070000000,  0.131355150000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.301748780000000,  0.452982070000000,  0.131355150000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.235273080000000,  0.790786890000000,  0.119030460000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.264726920000000,  0.290786890000000,  0.119030460000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.632574560000000,  0.879592980000000,  0.050985950000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.867425440000000,  0.379592980000000,  0.050985950000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.145171893139115,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.047736756891459,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.083263928546920 ] # c*unit_cell:  lattice:  - [     6.888385750000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    20.948218210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.010002620000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.906690180000000,  0.935528300000000,  0.936880600000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.593309820000000,  0.435528300000000,  0.936880600000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.392595230000000,  0.250316310000000,  0.915843720000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.107404770000000,  0.750316310000000,  0.915843720000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.094884920000000,  0.501927680000000,  0.831452970000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.405115080000000,  0.001927680000000,  0.831452970000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.611780340000000,  0.827332990000000,  0.825238540000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.888219660000000,  0.327332990000000,  0.825238540000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.419294680000000,  0.639449690000000,  0.800825560000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.080705320000000,  0.139449690000000,  0.800825560000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.919294680000000,  0.639449690000000,  0.699174440000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.580705320000000,  0.139449690000000,  0.699174440000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.111780340000000,  0.827332990000000,  0.674761460000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.388219660000000,  0.327332990000000,  0.674761460000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.594884920000000,  0.501927680000000,  0.668547030000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.905115080000000,  0.001927680000000,  0.668547030000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.607404770000000,  0.750316310000000,  0.584156280000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.892595230000000,  0.250316310000000,  0.584156280000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.093309820000000,  0.435528300000000,  0.563119400000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.406690180000000,  0.935528300000000,  0.563119400000000 ]    mass: 39.098300    reduced_to: 20  - symbol: K  # 21    coordinates: [  0.906690180000000,  0.564471700000000,  0.436880600000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.593309820000000,  0.064471700000000,  0.436880600000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.107404770000000,  0.749683690000000,  0.415843720000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.392595230000000,  0.249683690000000,  0.415843720000000 ]    mass: 39.098300    reduced_to: 24  - symbol: K  # 25    coordinates: [  0.405115080000000,  0.498072320000000,  0.331452970000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.094884920000000,  0.998072320000000,  0.331452970000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.888219660000000,  0.172667010000000,  0.325238540000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 28    coordinates: [  0.611780340000000,  0.672667010000000,  0.325238540000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.419294680000000,  0.860550310000000,  0.300825560000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.080705320000000,  0.360550310000000,  0.300825560000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.919294680000000,  0.860550310000000,  0.199174440000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.580705320000000,  0.360550310000000,  0.199174440000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.388219660000000,  0.172667010000000,  0.174761460000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.111780340000000,  0.672667010000000,  0.174761460000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.594884920000000,  0.998072320000000,  0.168547030000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.905115080000000,  0.498072320000000,  0.168547030000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.607404770000000,  0.749683690000000,  0.084156280000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.892595230000000,  0.249683690000000,  0.084156280000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 39    coordinates: [  0.093309820000000,  0.064471700000000,  0.063119400000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 40    coordinates: [  0.406690180000000,  0.564471700000000,  0.063119400000000 ]    mass: 39.098300    reduced_to: 40  - symbol: Y  # 41    coordinates: [  0.825563760000000,  0.622601800000000,  0.961644670000000 ]    mass: 88.905850    reduced_to: 41  - symbol: Y  # 42    coordinates: [  0.674436240000000,  0.122601800000000,  0.961644670000000 ]    mass: 88.905850    reduced_to: 42  - symbol: Y  # 43    coordinates: [  0.325563760000000,  0.622601800000000,  0.538355330000000 ]    mass: 88.905850    reduced_to: 43  - symbol: Y  # 44    coordinates: [  0.174436240000000,  0.122601800000000,  0.538355330000000 ]    mass: 88.905850    reduced_to: 44  - symbol: Y  # 45    coordinates: [  0.674436240000000,  0.377398200000000,  0.461644670000000 ]    mass: 88.905850    reduced_to: 45  - symbol: Y  # 46    coordinates: [  0.825563760000000,  0.877398200000000,  0.461644670000000 ]    mass: 88.905850    reduced_to: 46  - symbol: Y  # 47    coordinates: [  0.325563760000000,  0.877398200000000,  0.038355330000000 ]    mass: 88.905850    reduced_to: 47  - symbol: Y  # 48    coordinates: [  0.174436240000000,  0.377398200000000,  0.038355330000000 ]    mass: 88.905850    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.132574560000000,  0.620407020000000,  0.949014050000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.367425440000000,  0.120407020000000,  0.949014050000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.764726920000000,  0.209213110000000,  0.880969540000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.735273080000000,  0.709213110000000,  0.880969540000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.698251220000000,  0.547017930000000,  0.868644850000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.801748780000000,  0.047017930000000,  0.868644850000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.243043530000000,  0.875549540000000,  0.865875060000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.256956470000000,  0.375549540000000,  0.865875060000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.756956470000000,  0.375549540000000,  0.634124940000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.743043530000000,  0.875549540000000,  0.634124940000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.198251220000000,  0.547017930000000,  0.631355150000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.301748780000000,  0.047017930000000,  0.631355150000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.235273080000000,  0.709213110000000,  0.619030460000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.264726920000000,  0.209213110000000,  0.619030460000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.632574560000000,  0.620407020000000,  0.550985950000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.867425440000000,  0.120407020000000,  0.550985950000000 ]    mass: 15.999400    reduced_to: 64  - 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[     6.888385750000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    20.948218210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.010002620000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.906690180000000,  0.935528300000000,  0.936880600000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.593309820000000,  0.435528300000000,  0.936880600000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.392595230000000,  0.250316310000000,  0.915843720000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.107404770000000,  0.750316310000000,  0.915843720000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.094884920000000,  0.501927680000000,  0.831452970000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.405115080000000,  0.001927680000000,  0.831452970000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.611780340000000,  0.827332990000000,  0.825238540000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.888219660000000,  0.327332990000000,  0.825238540000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.419294680000000,  0.639449690000000,  0.800825560000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.080705320000000,  0.139449690000000,  0.800825560000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.919294680000000,  0.639449690000000,  0.699174440000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.580705320000000,  0.139449690000000,  0.699174440000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.111780340000000,  0.827332990000000,  0.674761460000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.388219660000000,  0.327332990000000,  0.674761460000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.594884920000000,  0.501927680000000,  0.668547030000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.905115080000000,  0.001927680000000,  0.668547030000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.607404770000000,  0.750316310000000,  0.584156280000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.892595230000000,  0.250316310000000,  0.584156280000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.093309820000000,  0.435528300000000,  0.563119400000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.406690180000000,  0.935528300000000,  0.563119400000000 ]    mass: 39.098300    reduced_to: 20  - symbol: K  # 21    coordinates: [  0.906690180000000,  0.564471700000000,  0.436880600000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.593309820000000,  0.064471700000000,  0.436880600000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.107404770000000,  0.749683690000000,  0.415843720000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.392595230000000,  0.249683690000000,  0.415843720000000 ]    mass: 39.098300    reduced_to: 24  - symbol: K  # 25    coordinates: [  0.405115080000000,  0.498072320000000,  0.331452970000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.094884920000000,  0.998072320000000,  0.331452970000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.888219660000000,  0.172667010000000,  0.325238540000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 28    coordinates: [  0.611780340000000,  0.672667010000000,  0.325238540000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.419294680000000,  0.860550310000000,  0.300825560000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.080705320000000,  0.360550310000000,  0.300825560000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.919294680000000,  0.860550310000000,  0.199174440000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.580705320000000,  0.360550310000000,  0.199174440000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.388219660000000,  0.172667010000000,  0.174761460000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.111780340000000,  0.672667010000000,  0.174761460000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.594884920000000,  0.998072320000000,  0.168547030000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.905115080000000,  0.498072320000000,  0.168547030000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.607404770000000,  0.749683690000000,  0.084156280000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.892595230000000,  0.249683690000000,  0.084156280000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 39    coordinates: [  0.093309820000000,  0.064471700000000,  0.063119400000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 40    coordinates: [  0.406690180000000,  0.564471700000000,  0.063119400000000 ]    mass: 39.098300    reduced_to: 40  - symbol: Y  # 41    coordinates: [  0.825563760000000,  0.622601800000000,  0.961644670000000 ]    mass: 88.905850    reduced_to: 41  - symbol: Y  # 42    coordinates: [  0.674436240000000,  0.122601800000000,  0.961644670000000 ]    mass: 88.905850    reduced_to: 42  - symbol: Y  # 43    coordinates: [  0.325563760000000,  0.622601800000000,  0.538355330000000 ]    mass: 88.905850    reduced_to: 43  - symbol: Y  # 44    coordinates: [  0.174436240000000,  0.122601800000000,  0.538355330000000 ]    mass: 88.905850    reduced_to: 44  - symbol: Y  # 45    coordinates: [  0.674436240000000,  0.377398200000000,  0.461644670000000 ]    mass: 88.905850    reduced_to: 45  - symbol: Y  # 46    coordinates: [  0.825563760000000,  0.877398200000000,  0.461644670000000 ]    mass: 88.905850    reduced_to: 46  - symbol: Y  # 47    coordinates: [  0.325563760000000,  0.877398200000000,  0.038355330000000 ]    mass: 88.905850    reduced_to: 47  - symbol: Y  # 48    coordinates: [  0.174436240000000,  0.377398200000000,  0.038355330000000 ]    mass: 88.905850    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.132574560000000,  0.620407020000000,  0.949014050000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.367425440000000,  0.120407020000000,  0.949014050000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.764726920000000,  0.209213110000000,  0.880969540000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.735273080000000,  0.709213110000000,  0.880969540000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.698251220000000,  0.547017930000000,  0.868644850000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.801748780000000,  0.047017930000000,  0.868644850000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.243043530000000,  0.875549540000000,  0.865875060000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.256956470000000,  0.375549540000000,  0.865875060000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.756956470000000,  0.375549540000000,  0.634124940000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.743043530000000,  0.875549540000000,  0.634124940000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.198251220000000,  0.547017930000000,  0.631355150000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.301748780000000,  0.047017930000000,  0.631355150000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.235273080000000,  0.709213110000000,  0.619030460000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.264726920000000,  0.209213110000000,  0.619030460000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.632574560000000,  0.620407020000000,  0.550985950000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.867425440000000,  0.120407020000000,  0.550985950000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.367425440000000,  0.379592980000000,  0.449014050000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.132574560000000,  0.879592980000000,  0.449014050000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.735273080000000,  0.790786890000000,  0.380969540000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.764726920000000,  0.290786890000000,  0.380969540000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.801748780000000,  0.452982070000000,  0.368644850000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.698251220000000,  0.952982070000000,  0.368644850000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.256956470000000,  0.124450460000000,  0.365875060000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.243043530000000,  0.624450460000000,  0.365875060000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.756956470000000,  0.124450460000000,  0.134124940000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.743043530000000,  0.624450460000000,  0.134124940000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.198251220000000,  0.952982070000000,  0.131355150000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.301748780000000,  0.452982070000000,  0.131355150000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.235273080000000,  0.790786890000000,  0.119030460000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.264726920000000,  0.290786890000000,  0.119030460000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.632574560000000,  0.879592980000000,  0.050985950000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.867425440000000,  0.379592980000000,  0.050985950000000 ]    mass: 15.999400    reduced_to: 80displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0323716900000000,  0.0033080700000000,  0.0048902400000000 ]  - [  -0.0004889000000000, -0.0000967400000000,  0.0001474100000000 ]  - [  -0.0004662300000000, -0.0000376000000000,  0.0003963700000000 ]  - [   0.0003445400000000, -0.0010117900000000,  0.0003644700000000 ]  - [   0.0000092400000000,  0.0003077600000000, -0.0000497400000000 ]  - [   0.0050296700000000,  0.0004617300000000,  0.0002571700000000 ]  - [   0.0018476000000000,  0.0033780800000000,  0.0019196900000000 ]  - [   0.0000157800000000, -0.0002864200000000, -0.0000767800000000 ]  - [   0.0004282800000000,  0.0000349900000000,  0.0000339400000000 ]  - 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