# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/78149ec2-d84e-477e-a923-1be183a76ab3/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 K5TlO4 / Pbca (61) / materials id 14439](https://mdr.nims.go.jp/datasets/62772588-1b0f-40d9-8fdd-a4d097315b92)

## 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:  - [     6.880875450000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    20.791618119999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.883950889999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.807536970000000,  0.454049890000000,  0.866426710000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.307536970000000,  0.045950110000000,  0.133573290000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.692463030000000,  0.545950110000000,  0.366426710000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.192463030000000,  0.954049890000000,  0.633573290000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.192463030000000,  0.545950110000000,  0.133573290000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.692463030000000,  0.954049890000000,  0.866426710000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.307536970000000,  0.454049890000000,  0.633573290000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.807536970000000,  0.045950110000000,  0.366426710000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.860324670000000,  0.379795010000000,  0.549542200000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.360324670000000,  0.120204990000000,  0.450457800000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.639675330000000,  0.620204990000000,  0.049542200000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.139675330000000,  0.879795010000000,  0.950457800000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.139675330000000,  0.620204990000000,  0.450457800000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.639675330000000,  0.879795010000000,  0.549542200000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.360324670000000,  0.379795010000000,  0.950457800000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.860324670000000,  0.120204990000000,  0.049542200000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.758646040000000,  0.124647890000000,  0.639998240000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.258646040000000,  0.375352110000000,  0.360001760000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.741353960000000,  0.875352110000000,  0.139998240000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.241353960000000,  0.624647890000000,  0.860001760000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.241353960000000,  0.875352110000000,  0.360001760000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.741353960000000,  0.624647890000000,  0.639998240000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.258646040000000,  0.124647890000000,  0.860001760000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.758646040000000,  0.375352110000000,  0.139998240000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.733531870000000,  0.787413960000000,  0.876575490000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.233531870000000,  0.712586040000000,  0.123424510000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.766468130000000,  0.212586040000000,  0.376575490000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.266468130000000,  0.287413960000000,  0.623424510000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.266468130000000,  0.212586040000000,  0.123424510000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.766468130000000,  0.287413960000000,  0.876575490000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.233531870000000,  0.787413960000000,  0.623424510000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.733531870000000,  0.712586040000000,  0.376575490000000 ]    mass: 15.999400  - symbol: K  # 33    coordinates: [  0.927365460000000,  0.860014540000000,  0.701206150000000 ]    mass: 39.098300  - symbol: K  # 34    coordinates: [  0.427365460000000,  0.639985460000000,  0.298793850000000 ]    mass: 39.098300  - symbol: K  # 35    coordinates: [  0.572634540000000,  0.139985460000000,  0.201206150000000 ]    mass: 39.098300  - symbol: K  # 36    coordinates: [  0.072634540000000,  0.360014540000000,  0.798793850000000 ]    mass: 39.098300  - symbol: K  # 37    coordinates: [  0.072634540000000,  0.139985460000000,  0.298793850000000 ]    mass: 39.098300  - symbol: K  # 38    coordinates: [  0.572634540000000,  0.360014540000000,  0.701206150000000 ]    mass: 39.098300  - symbol: K  # 39    coordinates: [  0.427365460000000,  0.860014540000000,  0.798793850000000 ]    mass: 39.098300  - symbol: K  # 40    coordinates: [  0.927365460000000,  0.639985460000000,  0.201206150000000 ]    mass: 39.098300  - symbol: K  # 41    coordinates: [  0.915928000000000,  0.497011590000000,  0.660725970000000 ]    mass: 39.098300  - symbol: K  # 42    coordinates: [  0.415928000000000,  0.002988410000000,  0.339274030000000 ]    mass: 39.098300  - symbol: K  # 43    coordinates: [  0.584072000000000,  0.502988410000000,  0.160725970000000 ]    mass: 39.098300  - symbol: K  # 44    coordinates: [  0.084072000000000,  0.997011590000000,  0.839274030000000 ]    mass: 39.098300  - symbol: K  # 45    coordinates: [  0.084072000000000,  0.502988410000000,  0.339274030000000 ]    mass: 39.098300  - symbol: K  # 46    coordinates: [  0.584072000000000,  0.997011590000000,  0.660725970000000 ]    mass: 39.098300  - symbol: K  # 47    coordinates: [  0.415928000000000,  0.497011590000000,  0.839274030000000 ]    mass: 39.098300  - symbol: K  # 48    coordinates: [  0.915928000000000,  0.002988410000000,  0.160725970000000 ]    mass: 39.098300  - symbol: K  # 49    coordinates: [  0.894135940000000,  0.249270520000000,  0.582831140000000 ]    mass: 39.098300  - symbol: K  # 50    coordinates: [  0.394135940000000,  0.250729480000000,  0.417168860000000 ]    mass: 39.098300  - symbol: K  # 51    coordinates: [  0.605864060000000,  0.750729480000000,  0.082831140000000 ]    mass: 39.098300  - symbol: K  # 52    coordinates: [  0.105864060000000,  0.749270520000000,  0.917168860000000 ]    mass: 39.098300  - symbol: K  # 53    coordinates: [  0.105864060000000,  0.750729480000000,  0.417168860000000 ]    mass: 39.098300  - symbol: K  # 54    coordinates: [  0.605864060000000,  0.749270520000000,  0.582831140000000 ]    mass: 39.098300  - symbol: K  # 55    coordinates: [  0.394135940000000,  0.249270520000000,  0.917168860000000 ]    mass: 39.098300  - symbol: K  # 56    coordinates: [  0.894135940000000,  0.250729480000000,  0.082831140000000 ]    mass: 39.098300  - symbol: K  # 57    coordinates: [  0.919187190000000,  0.565288290000000,  0.938347600000000 ]    mass: 39.098300  - symbol: K  # 58    coordinates: [  0.419187190000000,  0.934711710000000,  0.061652400000000 ]    mass: 39.098300  - symbol: K  # 59    coordinates: [  0.580812810000000,  0.434711710000000,  0.438347600000000 ]    mass: 39.098300  - symbol: K  # 60    coordinates: [  0.080812810000000,  0.065288290000000,  0.561652400000000 ]    mass: 39.098300  - symbol: K  # 61    coordinates: [  0.080812810000000,  0.434711710000000,  0.061652400000000 ]    mass: 39.098300  - symbol: K  # 62    coordinates: [  0.580812810000000,  0.065288290000000,  0.938347600000000 ]    mass: 39.098300  - symbol: K  # 63    coordinates: [  0.419187190000000,  0.565288290000000,  0.561652400000000 ]    mass: 39.098300  - symbol: K  # 64    coordinates: [  0.919187190000000,  0.934711710000000,  0.438347600000000 ]    mass: 39.098300  - symbol: K  # 65    coordinates: [  0.893358020000000,  0.171211350000000,  0.829166230000000 ]    mass: 39.098300  - symbol: K  # 66    coordinates: [  0.393358020000000,  0.328788650000000,  0.170833770000000 ]    mass: 39.098300  - symbol: K  # 67    coordinates: [  0.606641980000000,  0.828788650000000,  0.329166230000000 ]    mass: 39.098300  - symbol: K  # 68    coordinates: [  0.106641980000000,  0.671211350000000,  0.670833770000000 ]    mass: 39.098300  - symbol: K  # 69    coordinates: [  0.106641980000000,  0.828788650000000,  0.170833770000000 ]    mass: 39.098300  - symbol: K  # 70    coordinates: [  0.606641980000000,  0.671211350000000,  0.829166230000000 ]    mass: 39.098300  - symbol: K  # 71    coordinates: [  0.393358020000000,  0.171211350000000,  0.670833770000000 ]    mass: 39.098300  - symbol: K  # 72    coordinates: [  0.893358020000000,  0.328788650000000,  0.329166230000000 ]    mass: 39.098300  - symbol: Tl # 73    coordinates: [  0.824820270000000,  0.876748860000000,  0.962470850000000 ]    mass: 204.383300  - symbol: Tl # 74    coordinates: [  0.324820270000000,  0.623251140000000,  0.037529150000000 ]    mass: 204.383300  - symbol: Tl # 75    coordinates: [  0.675179730000000,  0.123251140000000,  0.462470850000000 ]    mass: 204.383300  - symbol: Tl # 76    coordinates: [  0.175179730000000,  0.376748860000000,  0.537529150000000 ]    mass: 204.383300  - symbol: Tl # 77    coordinates: [  0.175179730000000,  0.123251140000000,  0.037529150000000 ]    mass: 204.383300  - symbol: Tl # 78    coordinates: [  0.675179730000000,  0.376748860000000,  0.962470850000000 ]    mass: 204.383300  - symbol: Tl # 79    coordinates: [  0.324820270000000,  0.876748860000000,  0.537529150000000 ]    mass: 204.383300  - symbol: Tl # 80    coordinates: [  0.824820270000000,  0.623251140000000,  0.462470850000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.145330344556665,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.048096304685304,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.084147099668804 ] # c*unit_cell:  lattice:  - [     6.880875450000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    20.791618119999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.883950889999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.807536970000000,  0.454049890000000,  0.866426710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.307536970000000,  0.045950110000000,  0.133573290000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.692463030000000,  0.545950110000000,  0.366426710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.192463030000000,  0.954049890000000,  0.633573290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.192463030000000,  0.545950110000000,  0.133573290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.692463030000000,  0.954049890000000,  0.866426710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.307536970000000,  0.454049890000000,  0.633573290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.807536970000000,  0.045950110000000,  0.366426710000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.860324670000000,  0.379795010000000,  0.549542200000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.360324670000000,  0.120204990000000,  0.450457800000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.639675330000000,  0.620204990000000,  0.049542200000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.139675330000000,  0.879795010000000,  0.950457800000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.139675330000000,  0.620204990000000,  0.450457800000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.639675330000000,  0.879795010000000,  0.549542200000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.360324670000000,  0.379795010000000,  0.950457800000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.860324670000000,  0.120204990000000,  0.049542200000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.758646040000000,  0.124647890000000,  0.639998240000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.258646040000000,  0.375352110000000,  0.360001760000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.741353960000000,  0.875352110000000,  0.139998240000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.241353960000000,  0.624647890000000,  0.860001760000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.241353960000000,  0.875352110000000,  0.360001760000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.741353960000000,  0.624647890000000,  0.639998240000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.258646040000000,  0.124647890000000,  0.860001760000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.758646040000000,  0.375352110000000,  0.139998240000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.733531870000000,  0.787413960000000,  0.876575490000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.233531870000000,  0.712586040000000,  0.123424510000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.766468130000000,  0.212586040000000,  0.376575490000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.266468130000000,  0.287413960000000,  0.623424510000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.266468130000000,  0.212586040000000,  0.123424510000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.766468130000000,  0.287413960000000,  0.876575490000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.233531870000000,  0.787413960000000,  0.623424510000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.733531870000000,  0.712586040000000,  0.376575490000000 ]    mass: 15.999400    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.927365460000000,  0.860014540000000,  0.701206150000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.427365460000000,  0.639985460000000,  0.298793850000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.572634540000000,  0.139985460000000,  0.201206150000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.072634540000000,  0.360014540000000,  0.798793850000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.072634540000000,  0.139985460000000,  0.298793850000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.572634540000000,  0.360014540000000,  0.701206150000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 39    coordinates: [  0.427365460000000,  0.860014540000000,  0.798793850000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 40    coordinates: [  0.927365460000000,  0.639985460000000,  0.201206150000000 ]    mass: 39.098300    reduced_to: 40  - symbol: K  # 41    coordinates: [  0.915928000000000,  0.497011590000000,  0.660725970000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.415928000000000,  0.002988410000000,  0.339274030000000 ]    mass: 39.098300    reduced_to: 42  - symbol: K  # 43    coordinates: [  0.584072000000000,  0.502988410000000,  0.160725970000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 44    coordinates: [  0.084072000000000,  0.997011590000000,  0.839274030000000 ]    mass: 39.098300    reduced_to: 44  - symbol: K  # 45    coordinates: [  0.084072000000000,  0.502988410000000,  0.339274030000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 46    coordinates: [  0.584072000000000,  0.997011590000000,  0.660725970000000 ]    mass: 39.098300    reduced_to: 46  - symbol: K  # 47    coordinates: [  0.415928000000000,  0.497011590000000,  0.839274030000000 ]    mass: 39.098300    reduced_to: 47  - symbol: K  # 48    coordinates: [  0.915928000000000,  0.002988410000000,  0.160725970000000 ]    mass: 39.098300    reduced_to: 48  - symbol: K  # 49    coordinates: [  0.894135940000000,  0.249270520000000,  0.582831140000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.394135940000000,  0.250729480000000,  0.417168860000000 ]    mass: 39.098300    reduced_to: 50  - symbol: K  # 51    coordinates: [  0.605864060000000,  0.750729480000000,  0.082831140000000 ]    mass: 39.098300    reduced_to: 51  - symbol: K  # 52    coordinates: [  0.105864060000000,  0.749270520000000,  0.917168860000000 ]    mass: 39.098300    reduced_to: 52  - symbol: K  # 53    coordinates: [  0.105864060000000,  0.750729480000000,  0.417168860000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 54    coordinates: [  0.605864060000000,  0.749270520000000,  0.582831140000000 ]    mass: 39.098300    reduced_to: 54  - symbol: K  # 55    coordinates: [  0.394135940000000,  0.249270520000000,  0.917168860000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 56    coordinates: [  0.894135940000000,  0.250729480000000,  0.082831140000000 ]    mass: 39.098300    reduced_to: 56  - symbol: K  # 57    coordinates: [  0.919187190000000,  0.565288290000000,  0.938347600000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 58    coordinates: [  0.419187190000000,  0.934711710000000,  0.061652400000000 ]    mass: 39.098300    reduced_to: 58  - symbol: K  # 59    coordinates: [  0.580812810000000,  0.434711710000000,  0.438347600000000 ]    mass: 39.098300    reduced_to: 59  - symbol: K  # 60    coordinates: [  0.080812810000000,  0.065288290000000,  0.561652400000000 ]    mass: 39.098300    reduced_to: 60  - symbol: K  # 61    coordinates: [  0.080812810000000,  0.434711710000000,  0.061652400000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.580812810000000,  0.065288290000000,  0.938347600000000 ]    mass: 39.098300    reduced_to: 62  - symbol: K  # 63    coordinates: [  0.419187190000000,  0.565288290000000,  0.561652400000000 ]    mass: 39.098300    reduced_to: 63  - symbol: K  # 64    coordinates: [  0.919187190000000,  0.934711710000000,  0.438347600000000 ]    mass: 39.098300    reduced_to: 64  - 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[     6.880875450000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    20.791618119999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.883950889999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.807536970000000,  0.454049890000000,  0.866426710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.307536970000000,  0.045950110000000,  0.133573290000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.692463030000000,  0.545950110000000,  0.366426710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.192463030000000,  0.954049890000000,  0.633573290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.192463030000000,  0.545950110000000,  0.133573290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.692463030000000,  0.954049890000000,  0.866426710000000 ]    mass: 15.999400    reduced_to: 6  - 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symbol: O  # 31    coordinates: [  0.233531870000000,  0.787413960000000,  0.623424510000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.733531870000000,  0.712586040000000,  0.376575490000000 ]    mass: 15.999400    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.927365460000000,  0.860014540000000,  0.701206150000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.427365460000000,  0.639985460000000,  0.298793850000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.572634540000000,  0.139985460000000,  0.201206150000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.072634540000000,  0.360014540000000,  0.798793850000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.072634540000000,  0.139985460000000,  0.298793850000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.572634540000000,  0.360014540000000,  0.701206150000000 ]    mass: 39.098300    reduced_to: 38  - 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