# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ad56646-3970-4cb7-bd9e-7e693eca63eb/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 K3LiSi4 / Pnma (62) / materials id 28316](https://mdr.nims.go.jp/datasets/ce50f63e-31de-4298-88cc-ad8cea37a061) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.571075540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.631603439999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.212703520000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Si # 5 coordinates: [ 0.362297230000000, 0.250000000000000, 0.901053920000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.862297230000000, 0.250000000000000, 0.598946080000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.637702770000000, 0.750000000000000, 0.098946080000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.137702770000000, 0.750000000000000, 0.401053920000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.712195410000000, 0.126968820000000, 0.451224880000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.212195410000000, 0.373031180000000, 0.048775120000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.287804590000000, 0.626968820000000, 0.548775120000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.787804590000000, 0.873031180000000, 0.951224880000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.013384430000000, 0.750000000000000, 0.585752400000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.513384430000000, 0.750000000000000, 0.914247600000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.986615570000000, 0.250000000000000, 0.414247600000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.486615570000000, 0.250000000000000, 0.085752400000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.212195410000000, 0.126968820000000, 0.048775120000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.712195410000000, 0.373031180000000, 0.451224880000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.787804590000000, 0.626968820000000, 0.951224880000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.287804590000000, 0.873031180000000, 0.548775120000000 ] mass: 28.085500 - symbol: K # 21 coordinates: [ 0.655740320000000, 0.750000000000000, 0.400867520000000 ] mass: 39.098300 - symbol: K # 22 coordinates: [ 0.155740320000000, 0.750000000000000, 0.099132480000000 ] mass: 39.098300 - symbol: K # 23 coordinates: [ 0.344259680000000, 0.250000000000000, 0.599132480000000 ] mass: 39.098300 - symbol: K # 24 coordinates: [ 0.844259680000000, 0.250000000000000, 0.900867520000000 ] mass: 39.098300 - symbol: K # 25 coordinates: [ 0.657687220000000, 0.946588770000000, 0.694067720000000 ] mass: 39.098300 - symbol: K # 26 coordinates: [ 0.157687220000000, 0.553411230000000, 0.805932280000000 ] mass: 39.098300 - symbol: K # 27 coordinates: [ 0.342312780000000, 0.446588770000000, 0.305932280000000 ] mass: 39.098300 - symbol: K # 28 coordinates: [ 0.842312780000000, 0.053411230000000, 0.194067720000000 ] mass: 39.098300 - symbol: K # 29 coordinates: [ 0.342312780000000, 0.053411230000000, 0.305932280000000 ] mass: 39.098300 - symbol: K # 30 coordinates: [ 0.842312780000000, 0.446588770000000, 0.194067720000000 ] mass: 39.098300 - symbol: K # 31 coordinates: [ 0.657687220000000, 0.553411230000000, 0.694067720000000 ] mass: 39.098300 - symbol: K # 32 coordinates: [ 0.157687220000000, 0.946588770000000, 0.805932280000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.132081630240873, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.103824872590477, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.081881951720384 ] # c*unit_cell: lattice: - [ 7.571075540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.631603439999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.212703520000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.362297230000000, 0.250000000000000, 0.901053920000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.862297230000000, 0.250000000000000, 0.598946080000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.637702770000000, 0.750000000000000, 0.098946080000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.137702770000000, 0.750000000000000, 0.401053920000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.712195410000000, 0.126968820000000, 0.451224880000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.212195410000000, 0.373031180000000, 0.048775120000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.287804590000000, 0.626968820000000, 0.548775120000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.787804590000000, 0.873031180000000, 0.951224880000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.013384430000000, 0.750000000000000, 0.585752400000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.513384430000000, 0.750000000000000, 0.914247600000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.986615570000000, 0.250000000000000, 0.414247600000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.486615570000000, 0.250000000000000, 0.085752400000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.212195410000000, 0.126968820000000, 0.048775120000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.712195410000000, 0.373031180000000, 0.451224880000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.787804590000000, 0.626968820000000, 0.951224880000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.287804590000000, 0.873031180000000, 0.548775120000000 ] mass: 28.085500 reduced_to: 20 - symbol: K # 21 coordinates: [ 0.655740320000000, 0.750000000000000, 0.400867520000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.155740320000000, 0.750000000000000, 0.099132480000000 ] mass: 39.098300 reduced_to: 22 - symbol: K # 23 coordinates: [ 0.344259680000000, 0.250000000000000, 0.599132480000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 24 coordinates: [ 0.844259680000000, 0.250000000000000, 0.900867520000000 ] mass: 39.098300 reduced_to: 24 - symbol: K # 25 coordinates: [ 0.657687220000000, 0.946588770000000, 0.694067720000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.157687220000000, 0.553411230000000, 0.805932280000000 ] mass: 39.098300 reduced_to: 26 - symbol: K # 27 coordinates: [ 0.342312780000000, 0.446588770000000, 0.305932280000000 ] mass: 39.098300 reduced_to: 27 - symbol: K # 28 coordinates: [ 0.842312780000000, 0.053411230000000, 0.194067720000000 ] mass: 39.098300 reduced_to: 28 - symbol: K # 29 coordinates: [ 0.342312780000000, 0.053411230000000, 0.305932280000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.842312780000000, 0.446588770000000, 0.194067720000000 ] mass: 39.098300 reduced_to: 30 - symbol: K # 31 coordinates: [ 0.657687220000000, 0.553411230000000, 0.694067720000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 32 coordinates: [ 0.157687220000000, 0.946588770000000, 0.805932280000000 ] mass: 39.098300 reduced_to: 32supercell: lattice: - [ 15.142151080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 19.263206879999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.212703520000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.181148615000000, 0.125000000000000, 0.901053920000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.681148615000000, 0.125000000000000, 0.901053920000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.181148615000000, 0.625000000000000, 0.901053920000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.681148615000000, 0.625000000000000, 0.901053920000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.431148615000000, 0.125000000000000, 0.598946080000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.931148615000000, 0.125000000000000, 0.598946080000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.431148615000000, 0.625000000000000, 0.598946080000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.931148615000000, 0.625000000000000, 0.598946080000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.318851385000000, 0.375000000000000, 0.098946080000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.818851385000000, 0.375000000000000, 0.098946080000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.318851385000000, 0.875000000000000, 0.098946080000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.818851385000000, 0.875000000000000, 0.098946080000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.068851385000000, 0.375000000000000, 0.401053920000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.568851385000000, 0.375000000000000, 0.401053920000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.068851385000000, 0.875000000000000, 0.401053920000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.568851385000000, 0.875000000000000, 0.401053920000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.356097705000000, 0.063484410000000, 0.451224880000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.856097705000000, 0.063484410000000, 0.451224880000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.356097705000000, 0.563484410000000, 0.451224880000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.856097705000000, 0.563484410000000, 0.451224880000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.106097705000000, 0.186515590000000, 0.048775120000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.606097705000000, 0.186515590000000, 0.048775120000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.106097705000000, 0.686515590000000, 0.048775120000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.606097705000000, 0.686515590000000, 0.048775120000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.143902295000000, 0.313484410000000, 0.548775120000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.643902295000000, 0.313484410000000, 0.548775120000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.143902295000000, 0.813484410000000, 0.548775120000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.643902295000000, 0.813484410000000, 0.548775120000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.393902295000000, 0.436515590000000, 0.951224880000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.893902295000000, 0.436515590000000, 0.951224880000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.393902295000000, 0.936515590000000, 0.951224880000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 48 coordinates: [ 0.893902295000000, 0.936515590000000, 0.951224880000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 49 coordinates: [ 0.006692215000000, 0.375000000000000, 0.585752400000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.506692215000000, 0.375000000000000, 0.585752400000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.006692215000000, 0.875000000000000, 0.585752400000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.506692215000000, 0.875000000000000, 0.585752400000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 53 coordinates: [ 0.256692215000000, 0.375000000000000, 0.914247600000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.756692215000000, 0.375000000000000, 0.914247600000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.256692215000000, 0.875000000000000, 0.914247600000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 56 coordinates: [ 0.756692215000000, 0.875000000000000, 0.914247600000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 57 coordinates: [ 0.493307785000000, 0.125000000000000, 0.414247600000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.993307785000000, 0.125000000000000, 0.414247600000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.493307785000000, 0.625000000000000, 0.414247600000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.993307785000000, 0.625000000000000, 0.414247600000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.243307785000000, 0.125000000000000, 0.085752400000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.743307785000000, 0.125000000000000, 0.085752400000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.243307785000000, 0.625000000000000, 0.085752400000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.743307785000000, 0.625000000000000, 0.085752400000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 65 coordinates: [ 0.106097705000000, 0.063484410000000, 0.048775120000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.606097705000000, 0.063484410000000, 0.048775120000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.106097705000000, 0.563484410000000, 0.048775120000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.606097705000000, 0.563484410000000, 0.048775120000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.356097705000000, 0.186515590000000, 0.451224880000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.856097705000000, 0.186515590000000, 0.451224880000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 71 coordinates: [ 0.356097705000000, 0.686515590000000, 0.451224880000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 72 coordinates: [ 0.856097705000000, 0.686515590000000, 0.451224880000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 73 coordinates: [ 0.393902295000000, 0.313484410000000, 0.951224880000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.893902295000000, 0.313484410000000, 0.951224880000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.393902295000000, 0.813484410000000, 0.951224880000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.893902295000000, 0.813484410000000, 0.951224880000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.143902295000000, 0.436515590000000, 0.548775120000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.643902295000000, 0.436515590000000, 0.548775120000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.143902295000000, 0.936515590000000, 0.548775120000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.643902295000000, 0.936515590000000, 0.548775120000000 ] mass: 28.085500 reduced_to: 77 - symbol: K # 81 coordinates: [ 0.327870160000000, 0.375000000000000, 0.400867520000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 82 coordinates: [ 0.827870160000000, 0.375000000000000, 0.400867520000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 83 coordinates: [ 0.327870160000000, 0.875000000000000, 0.400867520000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 84 coordinates: [ 0.827870160000000, 0.875000000000000, 0.400867520000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 85 coordinates: [ 0.077870160000000, 0.375000000000000, 0.099132480000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 86 coordinates: [ 0.577870160000000, 0.375000000000000, 0.099132480000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 87 coordinates: [ 0.077870160000000, 0.875000000000000, 0.099132480000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 88 coordinates: [ 0.577870160000000, 0.875000000000000, 0.099132480000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 89 coordinates: [ 0.172129840000000, 0.125000000000000, 0.599132480000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 90 coordinates: [ 0.672129840000000, 0.125000000000000, 0.599132480000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 91 coordinates: [ 0.172129840000000, 0.625000000000000, 0.599132480000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 92 coordinates: [ 0.672129840000000, 0.625000000000000, 0.599132480000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 93 coordinates: [ 0.422129840000000, 0.125000000000000, 0.900867520000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 94 coordinates: [ 0.922129840000000, 0.125000000000000, 0.900867520000000 ] mass: 39.098300 reduced_to: 93 - 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