# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f6044cf8-5140-4e91-8d71-d0fcfff0d93b/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 769176](https://mdr.nims.go.jp/datasets/aad6c0f4-8983-4289-ae6f-dc2f11598c63)

## 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:  - [    11.832724210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.315402150000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.125976440000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.859162850000000,  0.095023150000000,  0.383486540000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.359162850000000,  0.095023150000000,  0.116513460000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.175368300000000,  0.114465850000000,  0.894921310000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.675368300000000,  0.114465850000000,  0.605078690000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.640549460000000,  0.118986540000000,  0.152552790000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.140549460000000,  0.118986540000000,  0.347447210000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.918575240000000,  0.143038780000000,  0.123798780000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.418575240000000,  0.143038780000000,  0.376201220000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.601983120000000,  0.167446000000000,  0.879671600000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.101983120000000,  0.167446000000000,  0.620328400000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.101983120000000,  0.332554000000000,  0.120328400000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.601983120000000,  0.332554000000000,  0.379671600000000 ]    mass: 39.098300  - symbol: K  # 13    coordinates: [  0.418575240000000,  0.356961220000000,  0.876201220000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.918575240000000,  0.356961220000000,  0.623798780000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.640549460000000,  0.381013460000000,  0.652552790000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.140549460000000,  0.381013460000000,  0.847447210000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.175368300000000,  0.385534150000000,  0.394921310000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.675368300000000,  0.385534150000000,  0.105078690000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.859162850000000,  0.404976850000000,  0.883486540000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.359162850000000,  0.404976850000000,  0.616513460000000 ]    mass: 39.098300  - symbol: K  # 21    coordinates: [  0.640837150000000,  0.595023150000000,  0.383486540000000 ]    mass: 39.098300  - symbol: K  # 22    coordinates: [  0.140837150000000,  0.595023150000000,  0.116513460000000 ]    mass: 39.098300  - symbol: K  # 23    coordinates: [  0.824631700000000,  0.614465850000000,  0.605078690000000 ]    mass: 39.098300  - symbol: K  # 24    coordinates: [  0.324631700000000,  0.614465850000000,  0.894921310000000 ]    mass: 39.098300  - symbol: K  # 25    coordinates: [  0.359450540000000,  0.618986540000000,  0.347447210000000 ]    mass: 39.098300  - symbol: K  # 26    coordinates: [  0.859450540000000,  0.618986540000000,  0.152552790000000 ]    mass: 39.098300  - symbol: K  # 27    coordinates: [  0.081424760000000,  0.643038780000000,  0.376201220000000 ]    mass: 39.098300  - symbol: K  # 28    coordinates: [  0.581424760000000,  0.643038780000000,  0.123798780000000 ]    mass: 39.098300  - symbol: K  # 29    coordinates: [  0.898016880000000,  0.667446000000000,  0.879671600000000 ]    mass: 39.098300  - symbol: K  # 30    coordinates: [  0.398016880000000,  0.667446000000000,  0.620328400000000 ]    mass: 39.098300  - symbol: K  # 31    coordinates: [  0.898016880000000,  0.832554000000000,  0.379671600000000 ]    mass: 39.098300  - symbol: K  # 32    coordinates: [  0.398016880000000,  0.832554000000000,  0.120328400000000 ]    mass: 39.098300  - symbol: K  # 33    coordinates: [  0.581424760000000,  0.856961220000000,  0.623798780000000 ]    mass: 39.098300  - symbol: K  # 34    coordinates: [  0.081424760000000,  0.856961220000000,  0.876201220000000 ]    mass: 39.098300  - symbol: K  # 35    coordinates: [  0.359450540000000,  0.881013460000000,  0.847447210000000 ]    mass: 39.098300  - symbol: K  # 36    coordinates: [  0.859450540000000,  0.881013460000000,  0.652552790000000 ]    mass: 39.098300  - symbol: K  # 37    coordinates: [  0.324631700000000,  0.885534150000000,  0.394921310000000 ]    mass: 39.098300  - symbol: K  # 38    coordinates: [  0.824631700000000,  0.885534150000000,  0.105078690000000 ]    mass: 39.098300  - symbol: K  # 39    coordinates: [  0.640837150000000,  0.904976850000000,  0.883486540000000 ]    mass: 39.098300  - symbol: K  # 40    coordinates: [  0.140837150000000,  0.904976850000000,  0.616513460000000 ]    mass: 39.098300  - symbol: Y  # 41    coordinates: [  0.888283350000000,  0.130450900000000,  0.851098500000000 ]    mass: 88.905850  - symbol: Y  # 42    coordinates: [  0.388283350000000,  0.130450900000000,  0.648901500000000 ]    mass: 88.905850  - symbol: Y  # 43    coordinates: [  0.888283350000000,  0.369549100000000,  0.351098500000000 ]    mass: 88.905850  - symbol: Y  # 44    coordinates: [  0.388283350000000,  0.369549100000000,  0.148901500000000 ]    mass: 88.905850  - symbol: Y  # 45    coordinates: [  0.611716650000000,  0.630450900000000,  0.851098500000000 ]    mass: 88.905850  - symbol: Y  # 46    coordinates: [  0.111716650000000,  0.630450900000000,  0.648901500000000 ]    mass: 88.905850  - symbol: Y  # 47    coordinates: [  0.611716650000000,  0.869549100000000,  0.351098500000000 ]    mass: 88.905850  - symbol: Y  # 48    coordinates: [  0.111716650000000,  0.869549100000000,  0.148901500000000 ]    mass: 88.905850  - symbol: O  # 49    coordinates: [  0.498066420000000,  0.024393860000000,  0.743382900000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.998066420000000,  0.024393860000000,  0.756617100000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.776403790000000,  0.056733990000000,  0.971208680000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.276403790000000,  0.056733990000000,  0.528791320000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.997408500000000,  0.238368640000000,  0.940286050000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.497408500000000,  0.238368640000000,  0.559713950000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.783170990000000,  0.237547590000000,  0.756608900000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.283170990000000,  0.237547590000000,  0.743391100000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.283170990000000,  0.262452410000000,  0.243391100000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.783170990000000,  0.262452410000000,  0.256608900000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.997408500000000,  0.261631360000000,  0.440286050000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.497408500000000,  0.261631360000000,  0.059713950000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.776403790000000,  0.443266010000000,  0.471208680000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.276403790000000,  0.443266010000000,  0.028791320000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.498066420000000,  0.475606140000000,  0.243382900000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.998066420000000,  0.475606140000000,  0.256617100000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.001933580000000,  0.524393860000000,  0.743382900000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.501933580000000,  0.524393860000000,  0.756617100000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.723596210000000,  0.556733990000000,  0.971208680000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.223596210000000,  0.556733990000000,  0.528791320000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.002591500000000,  0.738368640000000,  0.559713950000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.502591500000000,  0.738368640000000,  0.940286050000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.716829010000000,  0.737547590000000,  0.756608900000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.216829010000000,  0.737547590000000,  0.743391100000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.716829010000000,  0.762452410000000,  0.256608900000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.216829010000000,  0.762452410000000,  0.243391100000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.502591500000000,  0.761631360000000,  0.440286050000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.002591500000000,  0.761631360000000,  0.059713950000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.723596210000000,  0.943266010000000,  0.471208680000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.223596210000000,  0.943266010000000,  0.028791320000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.001933580000000,  0.975606140000000,  0.243382900000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.501933580000000,  0.975606140000000,  0.256617100000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.084511392495304,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.081199134857322,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.082467585595936 ] # c*unit_cell:  lattice:  - [    11.832724210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.315402150000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.125976440000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.859162850000000,  0.095023150000000,  0.383486540000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.359162850000000,  0.095023150000000,  0.116513460000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.175368300000000,  0.114465850000000,  0.894921310000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.675368300000000,  0.114465850000000,  0.605078690000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.640549460000000,  0.118986540000000,  0.152552790000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.140549460000000,  0.118986540000000,  0.347447210000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.918575240000000,  0.143038780000000,  0.123798780000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.418575240000000,  0.143038780000000,  0.376201220000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.601983120000000,  0.167446000000000,  0.879671600000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.101983120000000,  0.167446000000000,  0.620328400000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.101983120000000,  0.332554000000000,  0.120328400000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.601983120000000,  0.332554000000000,  0.379671600000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.418575240000000,  0.356961220000000,  0.876201220000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.918575240000000,  0.356961220000000,  0.623798780000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.640549460000000,  0.381013460000000,  0.652552790000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.140549460000000,  0.381013460000000,  0.847447210000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.175368300000000,  0.385534150000000,  0.394921310000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.675368300000000,  0.385534150000000,  0.105078690000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.859162850000000,  0.404976850000000,  0.883486540000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.359162850000000,  0.404976850000000,  0.616513460000000 ]    mass: 39.098300    reduced_to: 20  - symbol: K  # 21    coordinates: [  0.640837150000000,  0.595023150000000,  0.383486540000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.140837150000000,  0.595023150000000,  0.116513460000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.824631700000000,  0.614465850000000,  0.605078690000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.324631700000000,  0.614465850000000,  0.894921310000000 ]    mass: 39.098300    reduced_to: 24  - symbol: K  # 25    coordinates: [  0.359450540000000,  0.618986540000000,  0.347447210000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.859450540000000,  0.618986540000000,  0.152552790000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.081424760000000,  0.643038780000000,  0.376201220000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 28    coordinates: [  0.581424760000000,  0.643038780000000,  0.123798780000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.898016880000000,  0.667446000000000,  0.879671600000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.398016880000000,  0.667446000000000,  0.620328400000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.898016880000000,  0.832554000000000,  0.379671600000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.398016880000000,  0.832554000000000,  0.120328400000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.581424760000000,  0.856961220000000,  0.623798780000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.081424760000000,  0.856961220000000,  0.876201220000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.359450540000000,  0.881013460000000,  0.847447210000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.859450540000000,  0.881013460000000,  0.652552790000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.324631700000000,  0.885534150000000,  0.394921310000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.824631700000000,  0.885534150000000,  0.105078690000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 39    coordinates: [  0.640837150000000,  0.904976850000000,  0.883486540000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 40    coordinates: [  0.140837150000000,  0.904976850000000,  0.616513460000000 ]    mass: 39.098300    reduced_to: 40  - symbol: Y  # 41    coordinates: [  0.888283350000000,  0.130450900000000,  0.851098500000000 ]    mass: 88.905850    reduced_to: 41  - symbol: Y  # 42    coordinates: [  0.388283350000000,  0.130450900000000,  0.648901500000000 ]    mass: 88.905850    reduced_to: 42  - symbol: Y  # 43    coordinates: [  0.888283350000000,  0.369549100000000,  0.351098500000000 ]    mass: 88.905850    reduced_to: 43  - symbol: Y  # 44    coordinates: [  0.388283350000000,  0.369549100000000,  0.148901500000000 ]    mass: 88.905850    reduced_to: 44  - symbol: Y  # 45    coordinates: [  0.611716650000000,  0.630450900000000,  0.851098500000000 ]    mass: 88.905850    reduced_to: 45  - symbol: Y  # 46    coordinates: [  0.111716650000000,  0.630450900000000,  0.648901500000000 ]    mass: 88.905850    reduced_to: 46  - symbol: Y  # 47    coordinates: [  0.611716650000000,  0.869549100000000,  0.351098500000000 ]    mass: 88.905850    reduced_to: 47  - symbol: Y  # 48    coordinates: [  0.111716650000000,  0.869549100000000,  0.148901500000000 ]    mass: 88.905850    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.498066420000000,  0.024393860000000,  0.743382900000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.998066420000000,  0.024393860000000,  0.756617100000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.776403790000000,  0.056733990000000,  0.971208680000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.276403790000000,  0.056733990000000,  0.528791320000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.997408500000000,  0.238368640000000,  0.940286050000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.497408500000000,  0.238368640000000,  0.559713950000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.783170990000000,  0.237547590000000,  0.756608900000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.283170990000000,  0.237547590000000,  0.743391100000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.283170990000000,  0.262452410000000,  0.243391100000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.783170990000000,  0.262452410000000,  0.256608900000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.997408500000000,  0.261631360000000,  0.440286050000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.497408500000000,  0.261631360000000,  0.059713950000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.776403790000000,  0.443266010000000,  0.471208680000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.276403790000000,  0.443266010000000,  0.028791320000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.498066420000000,  0.475606140000000,  0.243382900000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.998066420000000,  0.475606140000000,  0.256617100000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.001933580000000,  0.524393860000000,  0.743382900000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.501933580000000,  0.524393860000000,  0.756617100000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.723596210000000,  0.556733990000000,  0.971208680000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.223596210000000,  0.556733990000000,  0.528791320000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.002591500000000,  0.738368640000000,  0.559713950000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.502591500000000,  0.738368640000000,  0.940286050000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.716829010000000,  0.737547590000000,  0.756608900000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.216829010000000,  0.737547590000000,  0.743391100000000 ]    mass: 15.999400    reduced_to: 72  - 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[    11.832724210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.315402150000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.125976440000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.859162850000000,  0.095023150000000,  0.383486540000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.359162850000000,  0.095023150000000,  0.116513460000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.175368300000000,  0.114465850000000,  0.894921310000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.675368300000000,  0.114465850000000,  0.605078690000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.640549460000000,  0.118986540000000,  0.152552790000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.140549460000000,  0.118986540000000,  0.347447210000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.918575240000000,  0.143038780000000,  0.123798780000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.418575240000000,  0.143038780000000,  0.376201220000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.601983120000000,  0.167446000000000,  0.879671600000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.101983120000000,  0.167446000000000,  0.620328400000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.101983120000000,  0.332554000000000,  0.120328400000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.601983120000000,  0.332554000000000,  0.379671600000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.418575240000000,  0.356961220000000,  0.876201220000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.918575240000000,  0.356961220000000,  0.623798780000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.640549460000000,  0.381013460000000,  0.652552790000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.140549460000000,  0.381013460000000,  0.847447210000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.175368300000000,  0.385534150000000,  0.394921310000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.675368300000000,  0.385534150000000,  0.105078690000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.859162850000000,  0.404976850000000,  0.883486540000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.359162850000000,  0.404976850000000,  0.616513460000000 ]    mass: 39.098300    reduced_to: 20  - symbol: K  # 21    coordinates: [  0.640837150000000,  0.595023150000000,  0.383486540000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.140837150000000,  0.595023150000000,  0.116513460000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.824631700000000,  0.614465850000000,  0.605078690000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.324631700000000,  0.614465850000000,  0.894921310000000 ]    mass: 39.098300    reduced_to: 24  - symbol: K  # 25    coordinates: [  0.359450540000000,  0.618986540000000,  0.347447210000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.859450540000000,  0.618986540000000,  0.152552790000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.081424760000000,  0.643038780000000,  0.376201220000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 28    coordinates: [  0.581424760000000,  0.643038780000000,  0.123798780000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.898016880000000,  0.667446000000000,  0.879671600000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.398016880000000,  0.667446000000000,  0.620328400000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.898016880000000,  0.832554000000000,  0.379671600000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.398016880000000,  0.832554000000000,  0.120328400000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.581424760000000,  0.856961220000000,  0.623798780000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.081424760000000,  0.856961220000000,  0.876201220000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.359450540000000,  0.881013460000000,  0.847447210000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.859450540000000,  0.881013460000000,  0.652552790000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.324631700000000,  0.885534150000000,  0.394921310000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.824631700000000,  0.885534150000000,  0.105078690000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 39    coordinates: [  0.640837150000000,  0.904976850000000,  0.883486540000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 40    coordinates: [  0.140837150000000,  0.904976850000000,  0.616513460000000 ]    mass: 39.098300    reduced_to: 40  - symbol: Y  # 41    coordinates: [  0.888283350000000,  0.130450900000000,  0.851098500000000 ]    mass: 88.905850    reduced_to: 41  - symbol: Y  # 42    coordinates: [  0.388283350000000,  0.130450900000000,  0.648901500000000 ]    mass: 88.905850    reduced_to: 42  - symbol: Y  # 43    coordinates: [  0.888283350000000,  0.369549100000000,  0.351098500000000 ]    mass: 88.905850    reduced_to: 43  - symbol: Y  # 44    coordinates: [  0.388283350000000,  0.369549100000000,  0.148901500000000 ]    mass: 88.905850    reduced_to: 44  - symbol: Y  # 45    coordinates: [  0.611716650000000,  0.630450900000000,  0.851098500000000 ]    mass: 88.905850    reduced_to: 45  - symbol: Y  # 46    coordinates: [  0.111716650000000,  0.630450900000000,  0.648901500000000 ]    mass: 88.905850    reduced_to: 46  - symbol: Y  # 47    coordinates: [  0.611716650000000,  0.869549100000000,  0.351098500000000 ]    mass: 88.905850    reduced_to: 47  - symbol: Y  # 48    coordinates: [  0.111716650000000,  0.869549100000000,  0.148901500000000 ]    mass: 88.905850    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.498066420000000,  0.024393860000000,  0.743382900000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.998066420000000,  0.024393860000000,  0.756617100000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.776403790000000,  0.056733990000000,  0.971208680000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.276403790000000,  0.056733990000000,  0.528791320000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.997408500000000,  0.238368640000000,  0.940286050000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.497408500000000,  0.238368640000000,  0.559713950000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.783170990000000,  0.237547590000000,  0.756608900000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.283170990000000,  0.237547590000000,  0.743391100000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.283170990000000,  0.262452410000000,  0.243391100000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.783170990000000,  0.262452410000000,  0.256608900000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.997408500000000,  0.261631360000000,  0.440286050000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.497408500000000,  0.261631360000000,  0.059713950000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.776403790000000,  0.443266010000000,  0.471208680000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.276403790000000,  0.443266010000000,  0.028791320000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.498066420000000,  0.475606140000000,  0.243382900000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.998066420000000,  0.475606140000000,  0.256617100000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.001933580000000,  0.524393860000000,  0.743382900000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.501933580000000,  0.524393860000000,  0.756617100000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.723596210000000,  0.556733990000000,  0.971208680000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.223596210000000,  0.556733990000000,  0.528791320000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.002591500000000,  0.738368640000000,  0.559713950000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.502591500000000,  0.738368640000000,  0.940286050000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.716829010000000,  0.737547590000000,  0.756608900000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.216829010000000,  0.737547590000000,  0.743391100000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.716829010000000,  0.762452410000000,  0.256608900000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.216829010000000,  0.762452410000000,  0.243391100000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.502591500000000,  0.761631360000000,  0.440286050000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.002591500000000,  0.761631360000000,  0.059713950000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.723596210000000,  0.943266010000000,  0.471208680000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.223596210000000,  0.943266010000000,  0.028791320000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.001933580000000,  0.975606140000000,  0.243382900000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.501933580000000,  0.975606140000000,  0.256617100000000 ]    mass: 15.999400    reduced_to: 80displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0242030400000000, -0.0075968500000000,  0.0040573100000000 ]  - [   0.0007775600000000, -0.0002792800000000,  0.0001322800000000 ]  - [   0.0003586400000000, -0.0006979400000000, -0.0000850800000000 ]  - [   0.0018648300000000, -0.0013798600000000, -0.0038303200000000 ]  - [   0.0015413800000000, -0.0004882400000000,  0.0029298800000000 ]  - [   0.0077872900000000,  0.0010689800000000, -0.0014743900000000 ]  - [  -0.0007916500000000,  0.0006198800000000, -0.0030645000000000 ]  - [   0.0020159900000000, -0.0000757400000000,  0.0006872400000000 ]  - [  -0.0006549100000000,  0.0001412100000000,  0.0003859300000000 ]  - 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