# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/17312965-99b1-4930-814f-5142ae9c8ee1/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 KNa2Si12(BO10)3 / P6/mcc (192) / materials id 15541](https://mdr.nims.go.jp/datasets/2c3bf1c6-3605-4c3a-ba04-e71f984ec061)

## 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: "P6/mcc"  number: 192  Hall_symbol: "-P 6 2c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.333075660000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.166537830000000,     8.948706030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.560869730000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000  - symbol: O  # 7    coordinates: [  0.189028730000000,  0.907232250000000,  0.866162970000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.100224660000000,  0.471446340000000,  0.312020400000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.100224660000000,  0.628778310000000,  0.187979600000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.528553660000000,  0.628778310000000,  0.312020400000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.471446340000000,  0.371221690000000,  0.312020400000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.628778310000000,  0.100224660000000,  0.312020400000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.371221690000000,  0.899775340000000,  0.312020400000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.628778310000000,  0.528553660000000,  0.187979600000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.471446340000000,  0.100224660000000,  0.187979600000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.528553660000000,  0.899775340000000,  0.187979600000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.371221690000000,  0.471446340000000,  0.187979600000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.899775340000000,  0.371221690000000,  0.187979600000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.100224660000000,  0.471446340000000,  0.687979600000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.371221690000000,  0.899775340000000,  0.687979600000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.528553660000000,  0.628778310000000,  0.687979600000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.471446340000000,  0.371221690000000,  0.687979600000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.899775340000000,  0.371221690000000,  0.812020400000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.899775340000000,  0.528553660000000,  0.687979600000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.628778310000000,  0.100224660000000,  0.687979600000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.371221690000000,  0.471446340000000,  0.812020400000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.528553660000000,  0.899775340000000,  0.812020400000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.471446340000000,  0.100224660000000,  0.812020400000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.628778310000000,  0.528553660000000,  0.812020400000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.092767750000000,  0.810971270000000,  0.366162970000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.810971270000000,  0.718203520000000,  0.366162970000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.907232250000000,  0.189028730000000,  0.366162970000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.281796480000000,  0.092767750000000,  0.366162970000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.718203520000000,  0.907232250000000,  0.366162970000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.189028730000000,  0.907232250000000,  0.133837030000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.189028730000000,  0.281796480000000,  0.366162970000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.082180680000000,  0.690024940000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.690024940000000,  0.607844260000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.392155740000000,  0.082180680000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.607844260000000,  0.917819320000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.309975060000000,  0.392155740000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.690024940000000,  0.082180680000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.917819320000000,  0.607844260000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.917819320000000,  0.309975060000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.392155740000000,  0.309975060000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.607844260000000,  0.690024940000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.309975060000000,  0.917819320000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.082180680000000,  0.392155740000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.899775340000000,  0.528553660000000,  0.312020400000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.907232250000000,  0.718203520000000,  0.866162970000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.281796480000000,  0.189028730000000,  0.866162970000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.718203520000000,  0.810971270000000,  0.866162970000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.092767750000000,  0.281796480000000,  0.866162970000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.907232250000000,  0.189028730000000,  0.633837030000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.810971270000000,  0.718203520000000,  0.633837030000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.810971270000000,  0.092767750000000,  0.866162970000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.281796480000000,  0.092767750000000,  0.633837030000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.718203520000000,  0.907232250000000,  0.633837030000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.092767750000000,  0.810971270000000,  0.633837030000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.189028730000000,  0.281796480000000,  0.633837030000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.810971270000000,  0.092767750000000,  0.133837030000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.092767750000000,  0.281796480000000,  0.133837030000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.718203520000000,  0.810971270000000,  0.133837030000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.281796480000000,  0.189028730000000,  0.133837030000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.907232250000000,  0.718203520000000,  0.133837030000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.100224660000000,  0.628778310000000,  0.812020400000000 ]    mass: 15.999400  - symbol: Na # 67    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 68    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 69    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 70    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Si # 71    coordinates: [  0.268489560000000,  0.931126380000000,  0.613810240000000 ]    mass: 28.085500  - symbol: Si # 72    coordinates: [  0.068873620000000,  0.337363180000000,  0.386189760000000 ]    mass: 28.085500  - symbol: Si # 73    coordinates: [  0.268489560000000,  0.931126380000000,  0.386189760000000 ]    mass: 28.085500  - symbol: Si # 74    coordinates: [  0.731510440000000,  0.662636820000000,  0.113810240000000 ]    mass: 28.085500  - symbol: Si # 75    coordinates: [  0.337363180000000,  0.068873620000000,  0.113810240000000 ]    mass: 28.085500  - symbol: Si # 76    coordinates: [  0.662636820000000,  0.931126380000000,  0.113810240000000 ]    mass: 28.085500  - symbol: Si # 77    coordinates: [  0.268489560000000,  0.337363180000000,  0.113810240000000 ]    mass: 28.085500  - symbol: Si # 78    coordinates: [  0.931126380000000,  0.268489560000000,  0.113810240000000 ]    mass: 28.085500  - symbol: Si # 79    coordinates: [  0.068873620000000,  0.337363180000000,  0.613810240000000 ]    mass: 28.085500  - symbol: Si # 80    coordinates: [  0.068873620000000,  0.731510440000000,  0.113810240000000 ]    mass: 28.085500  - symbol: Si # 81    coordinates: [  0.662636820000000,  0.731510440000000,  0.613810240000000 ]    mass: 28.085500  - symbol: Si # 82    coordinates: [  0.662636820000000,  0.731510440000000,  0.386189760000000 ]    mass: 28.085500  - symbol: Si # 83    coordinates: [  0.931126380000000,  0.268489560000000,  0.886189760000000 ]    mass: 28.085500  - symbol: Si # 84    coordinates: [  0.931126380000000,  0.662636820000000,  0.613810240000000 ]    mass: 28.085500  - symbol: Si # 85    coordinates: [  0.731510440000000,  0.068873620000000,  0.613810240000000 ]    mass: 28.085500  - symbol: Si # 86    coordinates: [  0.268489560000000,  0.337363180000000,  0.886189760000000 ]    mass: 28.085500  - symbol: Si # 87    coordinates: [  0.662636820000000,  0.931126380000000,  0.886189760000000 ]    mass: 28.085500  - symbol: Si # 88    coordinates: [  0.337363180000000,  0.068873620000000,  0.886189760000000 ]    mass: 28.085500  - symbol: Si # 89    coordinates: [  0.731510440000000,  0.662636820000000,  0.886189760000000 ]    mass: 28.085500  - symbol: Si # 90    coordinates: [  0.068873620000000,  0.731510440000000,  0.886189760000000 ]    mass: 28.085500  - symbol: Si # 91    coordinates: [  0.337363180000000,  0.268489560000000,  0.386189760000000 ]    mass: 28.085500  - symbol: Si # 92    coordinates: [  0.731510440000000,  0.068873620000000,  0.386189760000000 ]    mass: 28.085500  - symbol: Si # 93    coordinates: [  0.931126380000000,  0.662636820000000,  0.386189760000000 ]    mass: 28.085500  - symbol: Si # 94    coordinates: [  0.337363180000000,  0.268489560000000,  0.613810240000000 ]    mass: 28.085500  - symbol: K  # 95    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 96    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [     0.096776606782341,     0.055873999919517,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.111747999839034,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.073741582944916 ] # c*unit_cell:  lattice:  - [    10.333075660000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.166537830000000,     8.948706030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.560869730000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.189028730000000,  0.907232250000000,  0.866162970000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.100224660000000,  0.471446340000000,  0.312020400000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.100224660000000,  0.628778310000000,  0.187979600000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.528553660000000,  0.628778310000000,  0.312020400000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.471446340000000,  0.371221690000000,  0.312020400000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.628778310000000,  0.100224660000000,  0.312020400000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.371221690000000,  0.899775340000000,  0.312020400000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.628778310000000,  0.528553660000000,  0.187979600000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.471446340000000,  0.100224660000000,  0.187979600000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.528553660000000,  0.899775340000000,  0.187979600000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.371221690000000,  0.471446340000000,  0.187979600000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.899775340000000,  0.371221690000000,  0.187979600000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.100224660000000,  0.471446340000000,  0.687979600000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.371221690000000,  0.899775340000000,  0.687979600000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.528553660000000,  0.628778310000000,  0.687979600000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.471446340000000,  0.371221690000000,  0.687979600000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.899775340000000,  0.371221690000000,  0.812020400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.899775340000000,  0.528553660000000,  0.687979600000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.628778310000000,  0.100224660000000,  0.687979600000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.371221690000000,  0.471446340000000,  0.812020400000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.528553660000000,  0.899775340000000,  0.812020400000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.471446340000000,  0.100224660000000,  0.812020400000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.628778310000000,  0.528553660000000,  0.812020400000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.092767750000000,  0.810971270000000,  0.366162970000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.810971270000000,  0.718203520000000,  0.366162970000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.907232250000000,  0.189028730000000,  0.366162970000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.281796480000000,  0.092767750000000,  0.366162970000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.718203520000000,  0.907232250000000,  0.366162970000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.189028730000000,  0.907232250000000,  0.133837030000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.189028730000000,  0.281796480000000,  0.366162970000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.082180680000000,  0.690024940000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.690024940000000,  0.607844260000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.392155740000000,  0.082180680000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.607844260000000,  0.917819320000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.309975060000000,  0.392155740000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.690024940000000,  0.082180680000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.917819320000000,  0.607844260000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.917819320000000,  0.309975060000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.392155740000000,  0.309975060000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.607844260000000,  0.690024940000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.309975060000000,  0.917819320000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.082180680000000,  0.392155740000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.899775340000000,  0.528553660000000,  0.312020400000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.907232250000000,  0.718203520000000,  0.866162970000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.281796480000000,  0.189028730000000,  0.866162970000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.718203520000000,  0.810971270000000,  0.866162970000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.092767750000000,  0.281796480000000,  0.866162970000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.907232250000000,  0.189028730000000,  0.633837030000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.810971270000000,  0.718203520000000,  0.633837030000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.810971270000000,  0.092767750000000,  0.866162970000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.281796480000000,  0.092767750000000,  0.633837030000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.718203520000000,  0.907232250000000,  0.633837030000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.092767750000000,  0.810971270000000,  0.633837030000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.189028730000000,  0.281796480000000,  0.633837030000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.810971270000000,  0.092767750000000,  0.133837030000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.092767750000000,  0.281796480000000,  0.133837030000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.718203520000000,  0.810971270000000,  0.133837030000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.281796480000000,  0.189028730000000,  0.133837030000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.907232250000000,  0.718203520000000,  0.133837030000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.100224660000000,  0.628778310000000,  0.812020400000000 ]    mass: 15.999400    reduced_to: 66  - symbol: Na # 67    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 67  - symbol: Na # 68    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 68  - symbol: Na # 69    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 70    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 70  - symbol: Si # 71    coordinates: [  0.268489560000000,  0.931126380000000,  0.613810240000000 ]    mass: 28.085500    reduced_to: 71  - symbol: Si # 72    coordinates: [  0.068873620000000,  0.337363180000000,  0.386189760000000 ]    mass: 28.085500    reduced_to: 72  - symbol: Si # 73    coordinates: [  0.268489560000000,  0.931126380000000,  0.386189760000000 ]    mass: 28.085500    reduced_to: 73  - symbol: Si # 74    coordinates: [  0.731510440000000,  0.662636820000000,  0.113810240000000 ]    mass: 28.085500    reduced_to: 74  - symbol: Si # 75    coordinates: [  0.337363180000000,  0.068873620000000,  0.113810240000000 ]    mass: 28.085500    reduced_to: 75  - symbol: Si # 76    coordinates: [  0.662636820000000,  0.931126380000000,  0.113810240000000 ]    mass: 28.085500    reduced_to: 76  - symbol: Si # 77    coordinates: [  0.268489560000000,  0.337363180000000,  0.113810240000000 ]    mass: 28.085500    reduced_to: 77  - symbol: Si # 78    coordinates: [  0.931126380000000,  0.268489560000000,  0.113810240000000 ]    mass: 28.085500    reduced_to: 78  - symbol: Si # 79    coordinates: [  0.068873620000000,  0.337363180000000,  0.613810240000000 ]    mass: 28.085500    reduced_to: 79  - symbol: Si # 80    coordinates: [  0.068873620000000,  0.731510440000000,  0.113810240000000 ]    mass: 28.085500    reduced_to: 80  - symbol: Si # 81    coordinates: [  0.662636820000000,  0.731510440000000,  0.613810240000000 ]    mass: 28.085500    reduced_to: 81  - symbol: Si # 82    coordinates: [  0.662636820000000,  0.731510440000000,  0.386189760000000 ]    mass: 28.085500    reduced_to: 82  - symbol: Si # 83    coordinates: [  0.931126380000000,  0.268489560000000,  0.886189760000000 ]    mass: 28.085500    reduced_to: 83  - symbol: Si # 84    coordinates: [  0.931126380000000,  0.662636820000000,  0.613810240000000 ]    mass: 28.085500    reduced_to: 84  - symbol: Si # 85    coordinates: [  0.731510440000000,  0.068873620000000,  0.613810240000000 ]    mass: 28.085500    reduced_to: 85  - symbol: Si # 86    coordinates: [  0.268489560000000,  0.337363180000000,  0.886189760000000 ]    mass: 28.085500    reduced_to: 86  - symbol: Si # 87    coordinates: [  0.662636820000000,  0.931126380000000,  0.886189760000000 ]    mass: 28.085500    reduced_to: 87  - symbol: Si # 88    coordinates: [  0.337363180000000,  0.068873620000000,  0.886189760000000 ]    mass: 28.085500    reduced_to: 88  - symbol: Si # 89    coordinates: [  0.731510440000000,  0.662636820000000,  0.886189760000000 ]    mass: 28.085500    reduced_to: 89  - symbol: Si # 90    coordinates: [  0.068873620000000,  0.731510440000000,  0.886189760000000 ]    mass: 28.085500    reduced_to: 90  - symbol: Si # 91    coordinates: [  0.337363180000000,  0.268489560000000,  0.386189760000000 ]    mass: 28.085500    reduced_to: 91  - symbol: Si # 92    coordinates: [  0.731510440000000,  0.068873620000000,  0.386189760000000 ]    mass: 28.085500    reduced_to: 92  - symbol: Si # 93    coordinates: [  0.931126380000000,  0.662636820000000,  0.386189760000000 ]    mass: 28.085500    reduced_to: 93  - symbol: Si # 94    coordinates: [  0.337363180000000,  0.268489560000000,  0.613810240000000 ]    mass: 28.085500    reduced_to: 94  - symbol: K  # 95    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 95  - symbol: K  # 96    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 96supercell:  lattice:  - [    10.333075660000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.166537830000000,     8.948706030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.560869730000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.189028730000000,  0.907232250000000,  0.866162970000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.100224660000000,  0.471446340000000,  0.312020400000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.100224660000000,  0.628778310000000,  0.187979600000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.528553660000000,  0.628778310000000,  0.312020400000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.471446340000000,  0.371221690000000,  0.312020400000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.628778310000000,  0.100224660000000,  0.312020400000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.371221690000000,  0.899775340000000,  0.312020400000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.628778310000000,  0.528553660000000,  0.187979600000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.471446340000000,  0.100224660000000,  0.187979600000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.528553660000000,  0.899775340000000,  0.187979600000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.371221690000000,  0.471446340000000,  0.187979600000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.899775340000000,  0.371221690000000,  0.187979600000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.100224660000000,  0.471446340000000,  0.687979600000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.371221690000000,  0.899775340000000,  0.687979600000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.528553660000000,  0.628778310000000,  0.687979600000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.471446340000000,  0.371221690000000,  0.687979600000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.899775340000000,  0.371221690000000,  0.812020400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.899775340000000,  0.528553660000000,  0.687979600000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.628778310000000,  0.100224660000000,  0.687979600000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.371221690000000,  0.471446340000000,  0.812020400000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.528553660000000,  0.899775340000000,  0.812020400000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.471446340000000,  0.100224660000000,  0.812020400000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.628778310000000,  0.528553660000000,  0.812020400000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.092767750000000,  0.810971270000000,  0.366162970000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.810971270000000,  0.718203520000000,  0.366162970000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.907232250000000,  0.189028730000000,  0.366162970000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.281796480000000,  0.092767750000000,  0.366162970000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.718203520000000,  0.907232250000000,  0.366162970000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.189028730000000,  0.907232250000000,  0.133837030000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.189028730000000,  0.281796480000000,  0.366162970000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.082180680000000,  0.690024940000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.690024940000000,  0.607844260000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.392155740000000,  0.082180680000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.607844260000000,  0.917819320000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.309975060000000,  0.392155740000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.690024940000000,  0.082180680000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.917819320000000,  0.607844260000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.917819320000000,  0.309975060000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.392155740000000,  0.309975060000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.607844260000000,  0.690024940000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.309975060000000,  0.917819320000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.082180680000000,  0.392155740000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.899775340000000,  0.528553660000000,  0.312020400000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.907232250000000,  0.718203520000000,  0.866162970000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.281796480000000,  0.189028730000000,  0.866162970000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.718203520000000,  0.810971270000000,  0.866162970000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.092767750000000,  0.281796480000000,  0.866162970000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.907232250000000,  0.189028730000000,  0.633837030000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.810971270000000,  0.718203520000000,  0.633837030000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.810971270000000,  0.092767750000000,  0.866162970000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.281796480000000,  0.092767750000000,  0.633837030000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.718203520000000,  0.907232250000000,  0.633837030000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.092767750000000,  0.810971270000000,  0.633837030000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.189028730000000,  0.281796480000000,  0.633837030000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.810971270000000,  0.092767750000000,  0.133837030000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.092767750000000,  0.281796480000000,  0.133837030000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.718203520000000,  0.810971270000000,  0.133837030000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.281796480000000,  0.189028730000000,  0.133837030000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.907232250000000,  0.718203520000000,  0.133837030000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.100224660000000,  0.628778310000000,  0.812020400000000 ]    mass: 15.999400    reduced_to: 66  - symbol: Na # 67    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 67  - symbol: Na # 68    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 68  - symbol: Na # 69    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 70    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 70  - symbol: Si # 71    coordinates: [  0.268489560000000,  0.931126380000000,  0.613810240000000 ]    mass: 28.085500    reduced_to: 71  - symbol: Si # 72    coordinates: [  0.068873620000000,  0.337363180000000,  0.386189760000000 ]    mass: 28.085500    reduced_to: 72  - symbol: Si # 73    coordinates: [  0.268489560000000,  0.931126380000000,  0.386189760000000 ]    mass: 28.085500    reduced_to: 73  - symbol: Si # 74    coordinates: [  0.731510440000000,  0.662636820000000,  0.113810240000000 ]    mass: 28.085500    reduced_to: 74  - symbol: Si # 75    coordinates: [  0.337363180000000,  0.068873620000000,  0.113810240000000 ]    mass: 28.085500    reduced_to: 75  - symbol: Si # 76    coordinates: [  0.662636820000000,  0.931126380000000,  0.113810240000000 ]    mass: 28.085500    reduced_to: 76  - symbol: Si # 77    coordinates: [  0.268489560000000,  0.337363180000000,  0.113810240000000 ]    mass: 28.085500    reduced_to: 77  - symbol: Si # 78    coordinates: [  0.931126380000000,  0.268489560000000,  0.113810240000000 ]    mass: 28.085500    reduced_to: 78  - symbol: Si # 79    coordinates: [  0.068873620000000,  0.337363180000000,  0.613810240000000 ]    mass: 28.085500    reduced_to: 79  - symbol: Si # 80    coordinates: [  0.068873620000000,  0.731510440000000,  0.113810240000000 ]    mass: 28.085500    reduced_to: 80  - symbol: Si # 81    coordinates: [  0.662636820000000,  0.731510440000000,  0.613810240000000 ]    mass: 28.085500    reduced_to: 81  - symbol: Si # 82    coordinates: [  0.662636820000000,  0.731510440000000,  0.386189760000000 ]    mass: 28.085500    reduced_to: 82  - symbol: Si # 83    coordinates: [  0.931126380000000,  0.268489560000000,  0.886189760000000 ]    mass: 28.085500    reduced_to: 83  - symbol: Si # 84    coordinates: [  0.931126380000000,  0.662636820000000,  0.613810240000000 ]    mass: 28.085500    reduced_to: 84  - symbol: Si # 85    coordinates: [  0.731510440000000,  0.068873620000000,  0.613810240000000 ]    mass: 28.085500    reduced_to: 85  - symbol: Si # 86    coordinates: [  0.268489560000000,  0.337363180000000,  0.886189760000000 ]    mass: 28.085500    reduced_to: 86  - symbol: Si # 87    coordinates: [  0.662636820000000,  0.931126380000000,  0.886189760000000 ]    mass: 28.085500    reduced_to: 87  - symbol: Si # 88    coordinates: [  0.337363180000000,  0.068873620000000,  0.886189760000000 ]    mass: 28.085500    reduced_to: 88  - 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