# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eba0cfc4-131b-416f-99d0-6e9966b3a2df/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 K2PrZr(PO4)3 / P2_13 (198) / materials id 556867](https://mdr.nims.go.jp/datasets/a13c6379-8d10-4170-a250-2a3259c813bc)

## 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: "P2_13"  number: 198  Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.531453040000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.531453040000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.531453040000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.574259020000000,  0.574259020000000,  0.574259020000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.425740980000000,  0.074259020000000,  0.925740980000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.925740980000000,  0.425740980000000,  0.074259020000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.693467940000000,  0.193467940000000,  0.306532060000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.306532060000000,  0.693467940000000,  0.193467940000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.074259020000000,  0.925740980000000,  0.425740980000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.193467940000000,  0.306532060000000,  0.693467940000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.806532060000000,  0.806532060000000,  0.806532060000000 ]    mass: 39.098300  - symbol: Pr # 9    coordinates: [  0.424336200000000,  0.924336200000000,  0.575663800000000 ]    mass: 140.907650  - symbol: Pr # 10    coordinates: [  0.575663800000000,  0.424336200000000,  0.924336200000000 ]    mass: 140.907650  - symbol: Pr # 11    coordinates: [  0.924336200000000,  0.575663800000000,  0.424336200000000 ]    mass: 140.907650  - symbol: Pr # 12    coordinates: [  0.075663800000000,  0.075663800000000,  0.075663800000000 ]    mass: 140.907650  - symbol: Zr # 13    coordinates: [  0.355027620000000,  0.355027620000000,  0.355027620000000 ]    mass: 91.224000  - symbol: Zr # 14    coordinates: [  0.644972380000000,  0.855027620000000,  0.144972380000000 ]    mass: 91.224000  - symbol: Zr # 15    coordinates: [  0.855027620000000,  0.144972380000000,  0.644972380000000 ]    mass: 91.224000  - symbol: Zr # 16    coordinates: [  0.144972380000000,  0.644972380000000,  0.855027620000000 ]    mass: 91.224000  - symbol: P  # 17    coordinates: [  0.045179500000000,  0.250135850000000,  0.382132380000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.250135850000000,  0.382132380000000,  0.045179500000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.882132380000000,  0.454820500000000,  0.749864150000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.454820500000000,  0.749864150000000,  0.882132380000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.750135850000000,  0.117867620000000,  0.954820500000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.617867620000000,  0.545179500000000,  0.249864150000000 ]    mass: 30.973762  - symbol: P  # 23    coordinates: [  0.954820500000000,  0.750135850000000,  0.117867620000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.249864150000000,  0.617867620000000,  0.545179500000000 ]    mass: 30.973762  - symbol: P  # 25    coordinates: [  0.749864150000000,  0.882132380000000,  0.454820500000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.545179500000000,  0.249864150000000,  0.617867620000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.382132380000000,  0.045179500000000,  0.250135850000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.117867620000000,  0.954820500000000,  0.750135850000000 ]    mass: 30.973762  - symbol: O  # 29    coordinates: [  0.623471180000000,  0.841153670000000,  0.514141200000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.341153670000000,  0.985858800000000,  0.376528820000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.352720070000000,  0.718887510000000,  0.526668550000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.086019010000000,  0.811179250000000,  0.765554960000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.765554960000000,  0.086019010000000,  0.811179250000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.506990870000000,  0.980360040000000,  0.204989720000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.781112490000000,  0.473331450000000,  0.852720070000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.123471180000000,  0.658846330000000,  0.485858800000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.026668550000000,  0.147279930000000,  0.281112490000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.658846330000000,  0.485858800000000,  0.123471180000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.985858800000000,  0.376528820000000,  0.341153670000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.973331450000000,  0.647279930000000,  0.218887510000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.913980990000000,  0.311179250000000,  0.734445040000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.993009130000000,  0.019639960000000,  0.704989720000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.704989720000000,  0.993009130000000,  0.019639960000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.493009130000000,  0.480360040000000,  0.295010280000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.473331450000000,  0.852720070000000,  0.781112490000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.158846330000000,  0.014141200000000,  0.876528820000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.281112490000000,  0.026668550000000,  0.147279930000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.234445040000000,  0.586019010000000,  0.688820750000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.413980990000000,  0.188820750000000,  0.265554960000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.014141200000000,  0.876528820000000,  0.158846330000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.218887510000000,  0.973331450000000,  0.647279930000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.265554960000000,  0.413980990000000,  0.188820750000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.980360040000000,  0.204989720000000,  0.506990870000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.485858800000000,  0.123471180000000,  0.658846330000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.188820750000000,  0.265554960000000,  0.413980990000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.514141200000000,  0.623471180000000,  0.841153670000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.519639960000000,  0.795010280000000,  0.006990870000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.688820750000000,  0.234445040000000,  0.586019010000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.006990870000000,  0.519639960000000,  0.795010280000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.795010280000000,  0.006990870000000,  0.519639960000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.876528820000000,  0.158846330000000,  0.014141200000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.480360040000000,  0.295010280000000,  0.493009130000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.526668550000000,  0.352720070000000,  0.718887510000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.019639960000000,  0.704989720000000,  0.993009130000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.295010280000000,  0.493009130000000,  0.480360040000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.311179250000000,  0.734445040000000,  0.913980990000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.586019010000000,  0.688820750000000,  0.234445040000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.147279930000000,  0.281112490000000,  0.026668550000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.811179250000000,  0.765554960000000,  0.086019010000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.647279930000000,  0.218887510000000,  0.973331450000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.204989720000000,  0.506990870000000,  0.980360040000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.734445040000000,  0.913980990000000,  0.311179250000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.718887510000000,  0.526668550000000,  0.352720070000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.376528820000000,  0.341153670000000,  0.985858800000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.852720070000000,  0.781112490000000,  0.473331450000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.841153670000000,  0.514141200000000,  0.623471180000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.094953658930240,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.094953658930240,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.094953658930240 ] # c*unit_cell:  lattice:  - [    10.531453040000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.531453040000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.531453040000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.574259020000000,  0.574259020000000,  0.574259020000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.425740980000000,  0.074259020000000,  0.925740980000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.925740980000000,  0.425740980000000,  0.074259020000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.693467940000000,  0.193467940000000,  0.306532060000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.306532060000000,  0.693467940000000,  0.193467940000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.074259020000000,  0.925740980000000,  0.425740980000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.193467940000000,  0.306532060000000,  0.693467940000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.806532060000000,  0.806532060000000,  0.806532060000000 ]    mass: 39.098300    reduced_to: 8  - symbol: Pr # 9    coordinates: [  0.424336200000000,  0.924336200000000,  0.575663800000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 10    coordinates: [  0.575663800000000,  0.424336200000000,  0.924336200000000 ]    mass: 140.907650    reduced_to: 10  - symbol: Pr # 11    coordinates: [  0.924336200000000,  0.575663800000000,  0.424336200000000 ]    mass: 140.907650    reduced_to: 11  - symbol: Pr # 12    coordinates: [  0.075663800000000,  0.075663800000000,  0.075663800000000 ]    mass: 140.907650    reduced_to: 12  - symbol: Zr # 13    coordinates: [  0.355027620000000,  0.355027620000000,  0.355027620000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 14    coordinates: [  0.644972380000000,  0.855027620000000,  0.144972380000000 ]    mass: 91.224000    reduced_to: 14  - symbol: Zr # 15    coordinates: [  0.855027620000000,  0.144972380000000,  0.644972380000000 ]    mass: 91.224000    reduced_to: 15  - symbol: Zr # 16    coordinates: [  0.144972380000000,  0.644972380000000,  0.855027620000000 ]    mass: 91.224000    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.045179500000000,  0.250135850000000,  0.382132380000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.250135850000000,  0.382132380000000,  0.045179500000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.882132380000000,  0.454820500000000,  0.749864150000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.454820500000000,  0.749864150000000,  0.882132380000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.750135850000000,  0.117867620000000,  0.954820500000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.617867620000000,  0.545179500000000,  0.249864150000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.954820500000000,  0.750135850000000,  0.117867620000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.249864150000000,  0.617867620000000,  0.545179500000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.749864150000000,  0.882132380000000,  0.454820500000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.545179500000000,  0.249864150000000,  0.617867620000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.382132380000000,  0.045179500000000,  0.250135850000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.117867620000000,  0.954820500000000,  0.750135850000000 ]    mass: 30.973762    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.623471180000000,  0.841153670000000,  0.514141200000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.341153670000000,  0.985858800000000,  0.376528820000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.352720070000000,  0.718887510000000,  0.526668550000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.086019010000000,  0.811179250000000,  0.765554960000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.765554960000000,  0.086019010000000,  0.811179250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.506990870000000,  0.980360040000000,  0.204989720000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.781112490000000,  0.473331450000000,  0.852720070000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.123471180000000,  0.658846330000000,  0.485858800000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.026668550000000,  0.147279930000000,  0.281112490000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.658846330000000,  0.485858800000000,  0.123471180000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.985858800000000,  0.376528820000000,  0.341153670000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.973331450000000,  0.647279930000000,  0.218887510000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.913980990000000,  0.311179250000000,  0.734445040000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.993009130000000,  0.019639960000000,  0.704989720000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.704989720000000,  0.993009130000000,  0.019639960000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.493009130000000,  0.480360040000000,  0.295010280000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.473331450000000,  0.852720070000000,  0.781112490000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.158846330000000,  0.014141200000000,  0.876528820000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.281112490000000,  0.026668550000000,  0.147279930000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.234445040000000,  0.586019010000000,  0.688820750000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.413980990000000,  0.188820750000000,  0.265554960000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.014141200000000,  0.876528820000000,  0.158846330000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.218887510000000,  0.973331450000000,  0.647279930000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.265554960000000,  0.413980990000000,  0.188820750000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.980360040000000,  0.204989720000000,  0.506990870000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.485858800000000,  0.123471180000000,  0.658846330000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.188820750000000,  0.265554960000000,  0.413980990000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.514141200000000,  0.623471180000000,  0.841153670000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.519639960000000,  0.795010280000000,  0.006990870000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.688820750000000,  0.234445040000000,  0.586019010000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.006990870000000,  0.519639960000000,  0.795010280000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.795010280000000,  0.006990870000000,  0.519639960000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.876528820000000,  0.158846330000000,  0.014141200000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.480360040000000,  0.295010280000000,  0.493009130000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.526668550000000,  0.352720070000000,  0.718887510000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.019639960000000,  0.704989720000000,  0.993009130000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.295010280000000,  0.493009130000000,  0.480360040000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.311179250000000,  0.734445040000000,  0.913980990000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.586019010000000,  0.688820750000000,  0.234445040000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.147279930000000,  0.281112490000000,  0.026668550000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.811179250000000,  0.765554960000000,  0.086019010000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.647279930000000,  0.218887510000000,  0.973331450000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.204989720000000,  0.506990870000000,  0.980360040000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.734445040000000,  0.913980990000000,  0.311179250000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.718887510000000,  0.526668550000000,  0.352720070000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.376528820000000,  0.341153670000000,  0.985858800000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.852720070000000,  0.781112490000000,  0.473331450000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.841153670000000,  0.514141200000000,  0.623471180000000 ]    mass: 15.999400    reduced_to: 76supercell:  lattice:  - [    10.531453040000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.531453040000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.531453040000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.574259020000000,  0.574259020000000,  0.574259020000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.425740980000000,  0.074259020000000,  0.925740980000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.925740980000000,  0.425740980000000,  0.074259020000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.693467940000000,  0.193467940000000,  0.306532060000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.306532060000000,  0.693467940000000,  0.193467940000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.074259020000000,  0.925740980000000,  0.425740980000000 ]    mass: 39.098300    reduced_to: 6  - 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