# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a86ab290-80d5-44eb-8531-102540a116c4/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 K5GaSe4 / Pbca (61) / materials id 29377](https://mdr.nims.go.jp/datasets/1c7d719d-4426-489b-ab49-ca06f17fb468)

## 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:  - [    12.584601180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.819070829999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.659696850000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.053846190000000,  0.342877000000000,  0.777716240000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.553846190000000,  0.157123000000000,  0.222283760000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.946153810000000,  0.842877000000000,  0.722283760000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.446153810000000,  0.657123000000000,  0.277716240000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.946153810000000,  0.657123000000000,  0.222283760000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.446153810000000,  0.842877000000000,  0.777716240000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.053846190000000,  0.157123000000000,  0.277716240000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.553846190000000,  0.342877000000000,  0.722283760000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.386222460000000,  0.013810890000000,  0.558765580000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.886222460000000,  0.486189110000000,  0.441234420000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.613777540000000,  0.513810890000000,  0.941234420000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.113777540000000,  0.986189110000000,  0.058765580000000 ]    mass: 39.098300  - symbol: K  # 13    coordinates: [  0.613777540000000,  0.986189110000000,  0.441234420000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.113777540000000,  0.513810890000000,  0.558765580000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.386222460000000,  0.486189110000000,  0.058765580000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.886222460000000,  0.013810890000000,  0.941234420000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.059071000000000,  0.071936650000000,  0.608826160000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.559071000000000,  0.428063350000000,  0.391173840000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.940929000000000,  0.571936650000000,  0.891173840000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.440929000000000,  0.928063350000000,  0.108826160000000 ]    mass: 39.098300  - symbol: K  # 21    coordinates: [  0.940929000000000,  0.928063350000000,  0.391173840000000 ]    mass: 39.098300  - symbol: K  # 22    coordinates: [  0.440929000000000,  0.571936650000000,  0.608826160000000 ]    mass: 39.098300  - symbol: K  # 23    coordinates: [  0.059071000000000,  0.428063350000000,  0.108826160000000 ]    mass: 39.098300  - symbol: K  # 24    coordinates: [  0.559071000000000,  0.071936650000000,  0.891173840000000 ]    mass: 39.098300  - symbol: K  # 25    coordinates: [  0.178544890000000,  0.648588630000000,  0.767327010000000 ]    mass: 39.098300  - symbol: K  # 26    coordinates: [  0.678544890000000,  0.851411370000000,  0.232672990000000 ]    mass: 39.098300  - symbol: K  # 27    coordinates: [  0.821455110000000,  0.148588630000000,  0.732672990000000 ]    mass: 39.098300  - symbol: K  # 28    coordinates: [  0.321455110000000,  0.351411370000000,  0.267327010000000 ]    mass: 39.098300  - symbol: K  # 29    coordinates: [  0.821455110000000,  0.351411370000000,  0.232672990000000 ]    mass: 39.098300  - symbol: K  # 30    coordinates: [  0.321455110000000,  0.148588630000000,  0.767327010000000 ]    mass: 39.098300  - symbol: K  # 31    coordinates: [  0.178544890000000,  0.851411370000000,  0.267327010000000 ]    mass: 39.098300  - symbol: K  # 32    coordinates: [  0.678544890000000,  0.648588630000000,  0.732672990000000 ]    mass: 39.098300  - symbol: K  # 33    coordinates: [  0.273038600000000,  0.788746540000000,  0.484282530000000 ]    mass: 39.098300  - symbol: K  # 34    coordinates: [  0.773038600000000,  0.711253460000000,  0.515717470000000 ]    mass: 39.098300  - symbol: K  # 35    coordinates: [  0.726961400000000,  0.288746540000000,  0.015717470000000 ]    mass: 39.098300  - symbol: K  # 36    coordinates: [  0.226961400000000,  0.211253460000000,  0.984282530000000 ]    mass: 39.098300  - symbol: K  # 37    coordinates: [  0.726961400000000,  0.211253460000000,  0.515717470000000 ]    mass: 39.098300  - symbol: K  # 38    coordinates: [  0.226961400000000,  0.288746540000000,  0.484282530000000 ]    mass: 39.098300  - symbol: K  # 39    coordinates: [  0.273038600000000,  0.711253460000000,  0.984282530000000 ]    mass: 39.098300  - symbol: K  # 40    coordinates: [  0.773038600000000,  0.788746540000000,  0.015717470000000 ]    mass: 39.098300  - symbol: Ga # 41    coordinates: [  0.164585200000000,  0.935799050000000,  0.835590000000000 ]    mass: 69.723000  - symbol: Ga # 42    coordinates: [  0.664585200000000,  0.564200950000000,  0.164410000000000 ]    mass: 69.723000  - symbol: Ga # 43    coordinates: [  0.835414800000000,  0.435799050000000,  0.664410000000000 ]    mass: 69.723000  - symbol: Ga # 44    coordinates: [  0.335414800000000,  0.064200950000000,  0.335590000000000 ]    mass: 69.723000  - symbol: Ga # 45    coordinates: [  0.835414800000000,  0.064200950000000,  0.164410000000000 ]    mass: 69.723000  - symbol: Ga # 46    coordinates: [  0.335414800000000,  0.435799050000000,  0.835590000000000 ]    mass: 69.723000  - symbol: Ga # 47    coordinates: [  0.164585200000000,  0.564200950000000,  0.335590000000000 ]    mass: 69.723000  - symbol: Ga # 48    coordinates: [  0.664585200000000,  0.935799050000000,  0.664410000000000 ]    mass: 69.723000  - symbol: Se # 49    coordinates: [  0.069922370000000,  0.100289250000000,  0.821972860000000 ]    mass: 78.960000  - symbol: Se # 50    coordinates: [  0.569922370000000,  0.399710750000000,  0.178027140000000 ]    mass: 78.960000  - symbol: Se # 51    coordinates: [  0.930077630000000,  0.600289250000000,  0.678027140000000 ]    mass: 78.960000  - symbol: Se # 52    coordinates: [  0.430077630000000,  0.899710750000000,  0.321972860000000 ]    mass: 78.960000  - symbol: Se # 53    coordinates: [  0.930077630000000,  0.899710750000000,  0.178027140000000 ]    mass: 78.960000  - symbol: Se # 54    coordinates: [  0.430077630000000,  0.600289250000000,  0.821972860000000 ]    mass: 78.960000  - symbol: Se # 55    coordinates: [  0.069922370000000,  0.399710750000000,  0.321972860000000 ]    mass: 78.960000  - symbol: Se # 56    coordinates: [  0.569922370000000,  0.100289250000000,  0.678027140000000 ]    mass: 78.960000  - symbol: Se # 57    coordinates: [  0.319368410000000,  0.966885240000000,  0.927091920000000 ]    mass: 78.960000  - symbol: Se # 58    coordinates: [  0.819368410000000,  0.533114760000000,  0.072908080000000 ]    mass: 78.960000  - symbol: Se # 59    coordinates: [  0.680631590000000,  0.466885240000000,  0.572908080000000 ]    mass: 78.960000  - symbol: Se # 60    coordinates: [  0.180631590000000,  0.033114760000000,  0.427091920000000 ]    mass: 78.960000  - symbol: Se # 61    coordinates: [  0.680631590000000,  0.033114760000000,  0.072908080000000 ]    mass: 78.960000  - symbol: Se # 62    coordinates: [  0.180631590000000,  0.466885240000000,  0.927091920000000 ]    mass: 78.960000  - symbol: Se # 63    coordinates: [  0.319368410000000,  0.533114760000000,  0.427091920000000 ]    mass: 78.960000  - symbol: Se # 64    coordinates: [  0.819368410000000,  0.966885240000000,  0.572908080000000 ]    mass: 78.960000  - symbol: Se # 65    coordinates: [  0.214194400000000,  0.886194700000000,  0.690550900000000 ]    mass: 78.960000  - symbol: Se # 66    coordinates: [  0.714194400000000,  0.613805300000000,  0.309449100000000 ]    mass: 78.960000  - symbol: Se # 67    coordinates: [  0.785805600000000,  0.386194700000000,  0.809449100000000 ]    mass: 78.960000  - symbol: Se # 68    coordinates: [  0.285805600000000,  0.113805300000000,  0.190550900000000 ]    mass: 78.960000  - symbol: Se # 69    coordinates: [  0.785805600000000,  0.113805300000000,  0.309449100000000 ]    mass: 78.960000  - symbol: Se # 70    coordinates: [  0.285805600000000,  0.386194700000000,  0.690550900000000 ]    mass: 78.960000  - symbol: Se # 71    coordinates: [  0.214194400000000,  0.613805300000000,  0.190550900000000 ]    mass: 78.960000  - symbol: Se # 72    coordinates: [  0.714194400000000,  0.886194700000000,  0.809449100000000 ]    mass: 78.960000  - symbol: Se # 73    coordinates: [  0.053711320000000,  0.808858620000000,  0.909110790000000 ]    mass: 78.960000  - symbol: Se # 74    coordinates: [  0.553711320000000,  0.691141380000000,  0.090889210000000 ]    mass: 78.960000  - symbol: Se # 75    coordinates: [  0.946288680000000,  0.308858620000000,  0.590889210000000 ]    mass: 78.960000  - symbol: Se # 76    coordinates: [  0.446288680000000,  0.191141380000000,  0.409110790000000 ]    mass: 78.960000  - symbol: Se # 77    coordinates: [  0.946288680000000,  0.191141380000000,  0.090889210000000 ]    mass: 78.960000  - symbol: Se # 78    coordinates: [  0.446288680000000,  0.308858620000000,  0.909110790000000 ]    mass: 78.960000  - symbol: Se # 79    coordinates: [  0.053711320000000,  0.691141380000000,  0.409110790000000 ]    mass: 78.960000  - symbol: Se # 80    coordinates: [  0.553711320000000,  0.808858620000000,  0.590889210000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.079462192380736,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.078008774057144,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.063858196590824 ] # c*unit_cell:  lattice:  - [    12.584601180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.819070829999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.659696850000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.053846190000000,  0.342877000000000,  0.777716240000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.553846190000000,  0.157123000000000,  0.222283760000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.946153810000000,  0.842877000000000,  0.722283760000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.446153810000000,  0.657123000000000,  0.277716240000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.946153810000000,  0.657123000000000,  0.222283760000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.446153810000000,  0.842877000000000,  0.777716240000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.053846190000000,  0.157123000000000,  0.277716240000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.553846190000000,  0.342877000000000,  0.722283760000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.386222460000000,  0.013810890000000,  0.558765580000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.886222460000000,  0.486189110000000,  0.441234420000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.613777540000000,  0.513810890000000,  0.941234420000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.113777540000000,  0.986189110000000,  0.058765580000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.613777540000000,  0.986189110000000,  0.441234420000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.113777540000000,  0.513810890000000,  0.558765580000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.386222460000000,  0.486189110000000,  0.058765580000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.886222460000000,  0.013810890000000,  0.941234420000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.059071000000000,  0.071936650000000,  0.608826160000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.559071000000000,  0.428063350000000,  0.391173840000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.940929000000000,  0.571936650000000,  0.891173840000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.440929000000000,  0.928063350000000,  0.108826160000000 ]    mass: 39.098300    reduced_to: 20  - symbol: K  # 21    coordinates: [  0.940929000000000,  0.928063350000000,  0.391173840000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.440929000000000,  0.571936650000000,  0.608826160000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.059071000000000,  0.428063350000000,  0.108826160000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.559071000000000,  0.071936650000000,  0.891173840000000 ]    mass: 39.098300    reduced_to: 24  - symbol: K  # 25    coordinates: [  0.178544890000000,  0.648588630000000,  0.767327010000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.678544890000000,  0.851411370000000,  0.232672990000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.821455110000000,  0.148588630000000,  0.732672990000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 28    coordinates: [  0.321455110000000,  0.351411370000000,  0.267327010000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.821455110000000,  0.351411370000000,  0.232672990000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.321455110000000,  0.148588630000000,  0.767327010000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.178544890000000,  0.851411370000000,  0.267327010000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.678544890000000,  0.648588630000000,  0.732672990000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.273038600000000,  0.788746540000000,  0.484282530000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.773038600000000,  0.711253460000000,  0.515717470000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.726961400000000,  0.288746540000000,  0.015717470000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.226961400000000,  0.211253460000000,  0.984282530000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.726961400000000,  0.211253460000000,  0.515717470000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.226961400000000,  0.288746540000000,  0.484282530000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 39    coordinates: [  0.273038600000000,  0.711253460000000,  0.984282530000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 40    coordinates: [  0.773038600000000,  0.788746540000000,  0.015717470000000 ]    mass: 39.098300    reduced_to: 40  - symbol: Ga # 41    coordinates: [  0.164585200000000,  0.935799050000000,  0.835590000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 42    coordinates: [  0.664585200000000,  0.564200950000000,  0.164410000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 43    coordinates: [  0.835414800000000,  0.435799050000000,  0.664410000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 44    coordinates: [  0.335414800000000,  0.064200950000000,  0.335590000000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 45    coordinates: [  0.835414800000000,  0.064200950000000,  0.164410000000000 ]    mass: 69.723000    reduced_to: 45  - symbol: Ga # 46    coordinates: [  0.335414800000000,  0.435799050000000,  0.835590000000000 ]    mass: 69.723000    reduced_to: 46  - symbol: Ga # 47    coordinates: [  0.164585200000000,  0.564200950000000,  0.335590000000000 ]    mass: 69.723000    reduced_to: 47  - symbol: Ga # 48    coordinates: [  0.664585200000000,  0.935799050000000,  0.664410000000000 ]    mass: 69.723000    reduced_to: 48  - symbol: Se # 49    coordinates: [  0.069922370000000,  0.100289250000000,  0.821972860000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.569922370000000,  0.399710750000000,  0.178027140000000 ]    mass: 78.960000    reduced_to: 50  - symbol: Se # 51    coordinates: [  0.930077630000000,  0.600289250000000,  0.678027140000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.430077630000000,  0.899710750000000,  0.321972860000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 53    coordinates: [  0.930077630000000,  0.899710750000000,  0.178027140000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.430077630000000,  0.600289250000000,  0.821972860000000 ]    mass: 78.960000    reduced_to: 54  - symbol: Se # 55    coordinates: [  0.069922370000000,  0.399710750000000,  0.321972860000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.569922370000000,  0.100289250000000,  0.678027140000000 ]    mass: 78.960000    reduced_to: 56  - symbol: Se # 57    coordinates: [  0.319368410000000,  0.966885240000000,  0.927091920000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 58    coordinates: [  0.819368410000000,  0.533114760000000,  0.072908080000000 ]    mass: 78.960000    reduced_to: 58  - symbol: Se # 59    coordinates: [  0.680631590000000,  0.466885240000000,  0.572908080000000 ]    mass: 78.960000    reduced_to: 59  - symbol: Se # 60    coordinates: [  0.180631590000000,  0.033114760000000,  0.427091920000000 ]    mass: 78.960000    reduced_to: 60  - symbol: Se # 61    coordinates: [  0.680631590000000,  0.033114760000000,  0.072908080000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 62    coordinates: [  0.180631590000000,  0.466885240000000,  0.927091920000000 ]    mass: 78.960000    reduced_to: 62  - symbol: Se # 63    coordinates: [  0.319368410000000,  0.533114760000000,  0.427091920000000 ]    mass: 78.960000    reduced_to: 63  - symbol: Se # 64    coordinates: [  0.819368410000000,  0.966885240000000,  0.572908080000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 65    coordinates: [  0.214194400000000,  0.886194700000000,  0.690550900000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 66    coordinates: [  0.714194400000000,  0.613805300000000,  0.309449100000000 ]    mass: 78.960000    reduced_to: 66  - symbol: Se # 67    coordinates: [  0.785805600000000,  0.386194700000000,  0.809449100000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 68    coordinates: [  0.285805600000000,  0.113805300000000,  0.190550900000000 ]    mass: 78.960000    reduced_to: 68  - symbol: Se # 69    coordinates: [  0.785805600000000,  0.113805300000000,  0.309449100000000 ]    mass: 78.960000    reduced_to: 69  - symbol: Se # 70    coordinates: [  0.285805600000000,  0.386194700000000,  0.690550900000000 ]    mass: 78.960000    reduced_to: 70  - symbol: Se # 71    coordinates: [  0.214194400000000,  0.613805300000000,  0.190550900000000 ]    mass: 78.960000    reduced_to: 71  - symbol: Se # 72    coordinates: [  0.714194400000000,  0.886194700000000,  0.809449100000000 ]    mass: 78.960000    reduced_to: 72  - 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[    12.584601180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.819070829999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.659696850000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.053846190000000,  0.342877000000000,  0.777716240000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.553846190000000,  0.157123000000000,  0.222283760000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.946153810000000,  0.842877000000000,  0.722283760000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.446153810000000,  0.657123000000000,  0.277716240000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.946153810000000,  0.657123000000000,  0.222283760000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.446153810000000,  0.842877000000000,  0.777716240000000 ]    mass: 39.098300    reduced_to: 6  - 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