# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ab6a414-fc68-4ada-b076-c1d58dca0589/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 NaLa4I7N2 / Pna2_1 (33) / materials id 569580](https://mdr.nims.go.jp/datasets/1c2ca713-70b7-4a3b-acf7-88b34340fcb9) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.970184379999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.941388269999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.924494859999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.592578750000000, 0.550075880000000, 0.754464850000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.092578750000000, 0.949924120000000, 0.754464850000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.907421250000000, 0.050075880000000, 0.254464850000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.407421250000000, 0.449924120000000, 0.254464850000000 ] mass: 22.989769 - symbol: La # 5 coordinates: [ 0.606220460000000, 0.090091280000000, 0.815550720000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.086663790000000, 0.626683730000000, 0.074774940000000 ] mass: 138.905470 - symbol: La # 7 coordinates: [ 0.410789450000000, 0.113816300000000, 0.051071740000000 ] mass: 138.905470 - symbol: La # 8 coordinates: [ 0.910789450000000, 0.386183700000000, 0.051071740000000 ] mass: 138.905470 - symbol: La # 9 coordinates: [ 0.910233870000000, 0.623328450000000, 0.810063080000000 ] mass: 138.905470 - symbol: La # 10 coordinates: [ 0.089766130000000, 0.376671550000000, 0.310063080000000 ] mass: 138.905470 - symbol: La # 11 coordinates: [ 0.413336210000000, 0.126683730000000, 0.574774940000000 ] mass: 138.905470 - symbol: La # 12 coordinates: [ 0.393779540000000, 0.909908720000000, 0.315550720000000 ] mass: 138.905470 - symbol: La # 13 coordinates: [ 0.089210550000000, 0.613816300000000, 0.551071740000000 ] mass: 138.905470 - symbol: La # 14 coordinates: [ 0.106220460000000, 0.409908720000000, 0.815550720000000 ] mass: 138.905470 - symbol: La # 15 coordinates: [ 0.589766130000000, 0.123328450000000, 0.310063080000000 ] mass: 138.905470 - symbol: La # 16 coordinates: [ 0.589210550000000, 0.886183700000000, 0.551071740000000 ] mass: 138.905470 - symbol: La # 17 coordinates: [ 0.893779540000000, 0.590091280000000, 0.315550720000000 ] mass: 138.905470 - symbol: La # 18 coordinates: [ 0.913336210000000, 0.373316270000000, 0.574774940000000 ] mass: 138.905470 - symbol: La # 19 coordinates: [ 0.410233870000000, 0.876671550000000, 0.810063080000000 ] mass: 138.905470 - 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symbol: I # 45 coordinates: [ 0.729666170000000, 0.126848050000000, 0.577945710000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.443817060000000, 0.672317790000000, 0.609511200000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.298326640000000, 0.187029160000000, 0.300755970000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.522704000000000, 0.353710760000000, 0.460004700000000 ] mass: 126.904470 reduced_to: 48 - symbol: N # 49 coordinates: [ 0.504069400000000, 0.995100850000000, 0.687497750000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.496235060000000, 0.010645420000000, 0.438393870000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 51 coordinates: [ 0.503764940000000, 0.989354580000000, 0.938393870000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.003764940000000, 0.510645420000000, 0.938393870000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 53 coordinates: [ 0.996235060000000, 0.489354580000000, 0.438393870000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.495930600000000, 0.004899150000000, 0.187497750000000 ] mass: 14.006700 reduced_to: 54 - symbol: N # 55 coordinates: [ 0.004069400000000, 0.504899150000000, 0.687497750000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.995930600000000, 0.495100850000000, 0.187497750000000 ] mass: 14.006700 reduced_to: 56supercell: lattice: - [ 13.970184379999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.882776539999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.924494859999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.592578750000000, 0.275037940000000, 0.754464850000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.592578750000000, 0.775037940000000, 0.754464850000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.092578750000000, 0.474962060000000, 0.754464850000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.092578750000000, 0.974962060000000, 0.754464850000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.907421250000000, 0.025037940000000, 0.254464850000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.907421250000000, 0.525037940000000, 0.254464850000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.407421250000000, 0.224962060000000, 0.254464850000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.407421250000000, 0.724962060000000, 0.254464850000000 ] mass: 22.989769 reduced_to: 7 - symbol: La # 9 coordinates: [ 0.606220460000000, 0.045045640000000, 0.815550720000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.606220460000000, 0.545045640000000, 0.815550720000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.086663790000000, 0.313341865000000, 0.074774940000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 12 coordinates: [ 0.086663790000000, 0.813341865000000, 0.074774940000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 13 coordinates: [ 0.410789450000000, 0.056908150000000, 0.051071740000000 ] mass: 138.905470 reduced_to: 13 - 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symbol: I # 41 coordinates: [ 0.747252680000000, 0.290166820000000, 0.539995480000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.747252680000000, 0.790166820000000, 0.539995480000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.531928240000000, 0.342171215000000, 0.290798710000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.531928240000000, 0.842171215000000, 0.290798710000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 45 coordinates: [ 0.477296000000000, 0.323144620000000, 0.960004700000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.477296000000000, 0.823144620000000, 0.960004700000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.247252680000000, 0.459833180000000, 0.539995480000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.247252680000000, 0.959833180000000, 0.539995480000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 49 coordinates: [ 0.943817060000000, 0.413841105000000, 0.609511200000000 ] mass: 126.904470 reduced_to: 49 - 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