# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/4519af07-9c33-420f-8f66-7c6c929f182f/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 [Phono3py input data to calculate lattice thermal conductvities for rocksalt-NaBr](https://mdr.nims.go.jp/datasets/405e4d79-d657-45db-89de-4e22ffc24360) ## Fulltext phono3py: version: 2.3.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652physical_unit: atomic_mass: "AMU"space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.965405618098338, 2.965405618098338 ] # a - [ 2.965405618098338, 0.000000000000000, 2.965405618098338 ] # b - [ 2.965405618098338, 2.965405618098338, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Br # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ -0.168610997749657, 0.168610997749657, 0.168610997749657 ] # a* - [ 0.168610997749657, -0.168610997749657, 0.168610997749657 ] # b* - [ 0.168610997749657, 0.168610997749657, -0.168610997749657 ] # c*unit_cell: lattice: - [ 5.930811236196677, 0.000000000000000, -0.000000000000000 ] # a - [ 0.000000000000000, 5.930811236196677, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.930811236196677 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Br # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 5supercell: lattice: - [ 11.861622472393353, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.861622472393353, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.861622472393353 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Br # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 2.965405618098338, 2.965405618098338 ] # a - [ 2.965405618098338, 0.000000000000000, 2.965405618098338 ] # b - [ 2.965405618098338, 2.965405618098338, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Br # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ -0.168610997749657, 0.168610997749657, 0.168610997749657 ] # a* - [ 0.168610997749657, -0.168610997749657, 0.168610997749657 ] # b* - [ 0.168610997749657, 0.168610997749657, -0.168610997749657 ] # c*phonon_supercell: lattice: - [ 23.723244944786707, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 23.723244944786707, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.723244944786707 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 45 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 46 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 50 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 52 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 55 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 56 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 58 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 61 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 62 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 63 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 65 coordinates: [ 0.000000000000000, 0.125000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 66 coordinates: [ 0.250000000000000, 0.125000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 67 coordinates: [ 0.500000000000000, 0.125000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 68 coordinates: [ 0.750000000000000, 0.125000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 69 coordinates: [ 0.000000000000000, 0.375000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 70 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 71 coordinates: [ 0.500000000000000, 0.375000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 72 coordinates: [ 0.750000000000000, 0.375000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 73 coordinates: [ 0.000000000000000, 0.625000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 74 coordinates: [ 0.250000000000000, 0.625000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 75 coordinates: [ 0.500000000000000, 0.625000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 76 coordinates: [ 0.750000000000000, 0.625000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 77 coordinates: [ 0.000000000000000, 0.875000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 78 coordinates: [ 0.250000000000000, 0.875000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 79 coordinates: [ 0.500000000000000, 0.875000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 80 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - 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