# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dbfd75a8-41a5-4f35-bec6-37c6bde84017/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 Na3AlS3 / P2_1/c (14) / materials id 560538](https://mdr.nims.go.jp/datasets/277ab46a-f84e-443d-b2dd-08bf07615a7e) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.576798999999999, 0.000000000000000, -0.059557900000000 ] # a - [ 0.000000000000000, 12.013288899999999, 0.000000000000000 ] # b - [ -1.187872390000000, 0.000000000000000, 7.505849400000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.804983220000000, 0.014391840000000, 0.916668160000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.013544590000000, 0.246998210000000, 0.999060240000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.759330890000000, 0.195413900000000, 0.457418830000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.525416150000000, 0.263817440000000, 0.082107990000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.367304360000000, 0.087772760000000, 0.889011170000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.474583850000000, 0.763817440000000, 0.417892010000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.243696780000000, 0.171075540000000, 0.494069430000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.474583850000000, 0.736182560000000, 0.917892010000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.013544590000000, 0.253001790000000, 0.499060240000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.632695640000000, 0.587772760000000, 0.610988830000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.986455410000000, 0.746998210000000, 0.500939760000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.986455410000000, 0.753001790000000, 0.000939760000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.525416150000000, 0.236182560000000, 0.582107990000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.240669110000000, 0.804586100000000, 0.542581170000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.195016780000000, 0.985608160000000, 0.083331840000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.367304360000000, 0.412227240000000, 0.389011170000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.756303220000000, 0.671075540000000, 0.005930570000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.632695640000000, 0.912227240000000, 0.110988830000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.240669110000000, 0.695413900000000, 0.042581170000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.756303220000000, 0.828924460000000, 0.505930570000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.195016780000000, 0.514391840000000, 0.583331840000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.759330890000000, 0.304586100000000, 0.957418830000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.804983220000000, 0.485608160000000, 0.416668160000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.243696780000000, 0.328924460000000, 0.994069430000000 ] mass: 22.989769 - symbol: Al # 25 coordinates: [ 0.073637570000000, 0.994069040000000, 0.674734030000000 ] mass: 26.981539 - symbol: Al # 26 coordinates: [ 0.564930660000000, 0.978238470000000, 0.681092650000000 ] mass: 26.981539 - symbol: Al # 27 coordinates: [ 0.435069340000000, 0.478238470000000, 0.818907350000000 ] mass: 26.981539 - symbol: Al # 28 coordinates: [ 0.564930660000000, 0.521761530000000, 0.181092650000000 ] mass: 26.981539 - symbol: Al # 29 coordinates: [ 0.926362430000000, 0.494069040000000, 0.825265970000000 ] mass: 26.981539 - symbol: Al # 30 coordinates: [ 0.073637570000000, 0.505930960000000, 0.174734030000000 ] mass: 26.981539 - symbol: Al # 31 coordinates: [ 0.435069340000000, 0.021761530000000, 0.318907350000000 ] mass: 26.981539 - symbol: Al # 32 coordinates: [ 0.926362430000000, 0.005930960000000, 0.325265970000000 ] mass: 26.981539 - symbol: S # 33 coordinates: [ 0.851227900000000, 0.642870660000000, 0.692875580000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.122586380000000, 0.833314970000000, 0.802662800000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.388454240000000, 0.609782170000000, 0.617174970000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.851227900000000, 0.857129340000000, 0.192875580000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.097491070000000, 0.993599030000000, 0.381141140000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.148772100000000, 0.357129340000000, 0.307124420000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.369611030000000, 0.185280430000000, 0.236785810000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.388454240000000, 0.890217830000000, 0.117174970000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.630388970000000, 0.685280430000000, 0.263214190000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.902508930000000, 0.493599030000000, 0.118858860000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.877413620000000, 0.333314970000000, 0.697337200000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.148772100000000, 0.142870660000000, 0.807124420000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.630388970000000, 0.814719570000000, 0.763214190000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.394949200000000, 0.966534160000000, 0.588154350000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.611545760000000, 0.390217830000000, 0.382825030000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.097491070000000, 0.506400970000000, 0.881141140000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.369611030000000, 0.314719570000000, 0.736785810000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.611545760000000, 0.109782170000000, 0.882825030000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.605050800000000, 0.033465840000000, 0.411845650000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.902508930000000, 0.006400970000000, 0.618858860000000 ] mass: 32.065000 - symbol: S # 53 coordinates: [ 0.877413620000000, 0.166685030000000, 0.197337200000000 ] mass: 32.065000 - symbol: S # 54 coordinates: [ 0.605050800000000, 0.466534160000000, 0.911845650000000 ] mass: 32.065000 - symbol: S # 55 coordinates: [ 0.122586380000000, 0.666685030000000, 0.302662800000000 ] mass: 32.065000 - symbol: S # 56 coordinates: [ 0.394949200000000, 0.533465840000000, 0.088154350000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.073706234141086, 0.000000000000000, 0.011664715855753 ] # a* - [ 0.000000000000000, 0.083241151388609, 0.000000000000000 ] # b* - [ 0.000584849000881, 0.000000000000000, 0.133321982983094 ] # c*unit_cell: lattice: - [ 13.576798999999999, 0.000000000000000, -0.059557900000000 ] # a - [ 0.000000000000000, 12.013288899999999, 0.000000000000000 ] # b - [ -1.187872390000000, 0.000000000000000, 7.505849400000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.804983220000000, 0.014391840000000, 0.916668160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.013544590000000, 0.246998210000000, 0.999060240000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.759330890000000, 0.195413900000000, 0.457418830000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.525416150000000, 0.263817440000000, 0.082107990000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.367304360000000, 0.087772760000000, 0.889011170000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.474583850000000, 0.763817440000000, 0.417892010000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.243696780000000, 0.171075540000000, 0.494069430000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.474583850000000, 0.736182560000000, 0.917892010000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.013544590000000, 0.253001790000000, 0.499060240000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.632695640000000, 0.587772760000000, 0.610988830000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.986455410000000, 0.746998210000000, 0.500939760000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.986455410000000, 0.753001790000000, 0.000939760000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.525416150000000, 0.236182560000000, 0.582107990000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.240669110000000, 0.804586100000000, 0.542581170000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.195016780000000, 0.985608160000000, 0.083331840000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.367304360000000, 0.412227240000000, 0.389011170000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.756303220000000, 0.671075540000000, 0.005930570000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.632695640000000, 0.912227240000000, 0.110988830000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.240669110000000, 0.695413900000000, 0.042581170000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.756303220000000, 0.828924460000000, 0.505930570000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.195016780000000, 0.514391840000000, 0.583331840000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.759330890000000, 0.304586100000000, 0.957418830000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.804983220000000, 0.485608160000000, 0.416668160000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.243696780000000, 0.328924460000000, 0.994069430000000 ] mass: 22.989769 reduced_to: 24 - symbol: Al # 25 coordinates: [ 0.073637570000000, 0.994069040000000, 0.674734030000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.564930660000000, 0.978238470000000, 0.681092650000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 27 coordinates: [ 0.435069340000000, 0.478238470000000, 0.818907350000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.564930660000000, 0.521761530000000, 0.181092650000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.926362430000000, 0.494069040000000, 0.825265970000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.073637570000000, 0.505930960000000, 0.174734030000000 ] mass: 26.981539 reduced_to: 30 - symbol: Al # 31 coordinates: [ 0.435069340000000, 0.021761530000000, 0.318907350000000 ] mass: 26.981539 reduced_to: 31 - symbol: Al # 32 coordinates: [ 0.926362430000000, 0.005930960000000, 0.325265970000000 ] mass: 26.981539 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.851227900000000, 0.642870660000000, 0.692875580000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.122586380000000, 0.833314970000000, 0.802662800000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.388454240000000, 0.609782170000000, 0.617174970000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.851227900000000, 0.857129340000000, 0.192875580000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.097491070000000, 0.993599030000000, 0.381141140000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.148772100000000, 0.357129340000000, 0.307124420000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.369611030000000, 0.185280430000000, 0.236785810000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.388454240000000, 0.890217830000000, 0.117174970000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.630388970000000, 0.685280430000000, 0.263214190000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.902508930000000, 0.493599030000000, 0.118858860000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.877413620000000, 0.333314970000000, 0.697337200000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.148772100000000, 0.142870660000000, 0.807124420000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.630388970000000, 0.814719570000000, 0.763214190000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.394949200000000, 0.966534160000000, 0.588154350000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.611545760000000, 0.390217830000000, 0.382825030000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.097491070000000, 0.506400970000000, 0.881141140000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.369611030000000, 0.314719570000000, 0.736785810000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.611545760000000, 0.109782170000000, 0.882825030000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.605050800000000, 0.033465840000000, 0.411845650000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.902508930000000, 0.006400970000000, 0.618858860000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.877413620000000, 0.166685030000000, 0.197337200000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.605050800000000, 0.466534160000000, 0.911845650000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.122586380000000, 0.666685030000000, 0.302662800000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.394949200000000, 0.533465840000000, 0.088154350000000 ] mass: 32.065000 reduced_to: 56supercell: lattice: - [ 13.576798999999999, 0.000000000000000, -0.059557900000000 ] # a - [ 0.000000000000000, 12.013288899999999, 0.000000000000000 ] # b - [ -2.375744780000000, 0.000000000000000, 15.011698800000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.804983220000000, 0.014391840000000, 0.458334080000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.804983220000000, 0.014391840000000, 0.958334080000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.013544590000000, 0.246998210000000, 0.499530120000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.013544590000000, 0.246998210000000, 0.999530120000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.759330890000000, 0.195413900000000, 0.228709415000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.759330890000000, 0.195413900000000, 0.728709415000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.525416150000000, 0.263817440000000, 0.041053995000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.525416150000000, 0.263817440000000, 0.541053995000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.367304360000000, 0.087772760000000, 0.444505585000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.367304360000000, 0.087772760000000, 0.944505585000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.474583850000000, 0.763817440000000, 0.208946005000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.474583850000000, 0.763817440000000, 0.708946005000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.243696780000000, 0.171075540000000, 0.247034715000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.243696780000000, 0.171075540000000, 0.747034715000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.474583850000000, 0.736182560000000, 0.458946005000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.474583850000000, 0.736182560000000, 0.958946005000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.013544590000000, 0.253001790000000, 0.249530120000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.013544590000000, 0.253001790000000, 0.749530120000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.632695640000000, 0.587772760000000, 0.305494415000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.632695640000000, 0.587772760000000, 0.805494415000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.986455410000000, 0.746998210000000, 0.250469880000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.986455410000000, 0.746998210000000, 0.750469880000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.986455410000000, 0.753001790000000, 0.000469880000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.986455410000000, 0.753001790000000, 0.500469880000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.525416150000000, 0.236182560000000, 0.291053995000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.525416150000000, 0.236182560000000, 0.791053995000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.240669110000000, 0.804586100000000, 0.271290585000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.240669110000000, 0.804586100000000, 0.771290585000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 29 coordinates: [ 0.195016780000000, 0.985608160000000, 0.041665920000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.195016780000000, 0.985608160000000, 0.541665920000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.367304360000000, 0.412227240000000, 0.194505585000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.367304360000000, 0.412227240000000, 0.694505585000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 33 coordinates: [ 0.756303220000000, 0.671075540000000, 0.002965285000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.756303220000000, 0.671075540000000, 0.502965285000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.632695640000000, 0.912227240000000, 0.055494415000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 36 coordinates: [ 0.632695640000000, 0.912227240000000, 0.555494415000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 37 coordinates: [ 0.240669110000000, 0.695413900000000, 0.021290585000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.240669110000000, 0.695413900000000, 0.521290585000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.756303220000000, 0.828924460000000, 0.252965285000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 40 coordinates: [ 0.756303220000000, 0.828924460000000, 0.752965285000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 41 coordinates: [ 0.195016780000000, 0.514391840000000, 0.291665920000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.195016780000000, 0.514391840000000, 0.791665920000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.759330890000000, 0.304586100000000, 0.478709415000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 44 coordinates: [ 0.759330890000000, 0.304586100000000, 0.978709415000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 45 coordinates: [ 0.804983220000000, 0.485608160000000, 0.208334080000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.804983220000000, 0.485608160000000, 0.708334080000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.243696780000000, 0.328924460000000, 0.497034715000000 ] mass: 22.989769 reduced_to: 47 - symbol: Na # 48 coordinates: [ 0.243696780000000, 0.328924460000000, 0.997034715000000 ] mass: 22.989769 reduced_to: 47 - symbol: Al # 49 coordinates: [ 0.073637570000000, 0.994069040000000, 0.337367015000000 ] mass: 26.981539 reduced_to: 49 - 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