# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3a6e2c2b-eb99-4624-95d6-a9715bc281e7/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 Na2ZnCl4 / Pnma (62) / materials id 616461](https://mdr.nims.go.jp/datasets/2e1ff4e5-349d-439f-843e-9823c11b3af2) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.678624480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.046567440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.339263160000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.771019040000000, 0.750000000000000, 0.491081020000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.728980960000000, 0.250000000000000, 0.991081020000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.271019040000000, 0.750000000000000, 0.008918980000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.228980960000000, 0.250000000000000, 0.508918980000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Zn # 9 coordinates: [ 0.407724190000000, 0.250000000000000, 0.088609360000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.092275810000000, 0.750000000000000, 0.588609360000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.592275810000000, 0.750000000000000, 0.911390640000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.907724190000000, 0.250000000000000, 0.411390640000000 ] mass: 65.380000 - symbol: Cl # 13 coordinates: [ 0.592514880000000, 0.750000000000000, 0.263612300000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.561031400000000, 0.250000000000000, 0.231484170000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.666160040000000, 0.972965740000000, 0.759303960000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.938968600000000, 0.750000000000000, 0.731484170000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.907485120000000, 0.250000000000000, 0.763612300000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.407485120000000, 0.250000000000000, 0.736387700000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.833839960000000, 0.472965740000000, 0.259303960000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.061031400000000, 0.250000000000000, 0.268515830000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.166160040000000, 0.972965740000000, 0.740696040000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.333839960000000, 0.472965740000000, 0.240696040000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.333839960000000, 0.027034260000000, 0.240696040000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.833839960000000, 0.027034260000000, 0.259303960000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.666160040000000, 0.527034260000000, 0.759303960000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.092514880000000, 0.750000000000000, 0.236387700000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.438968600000000, 0.750000000000000, 0.768515830000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.166160040000000, 0.527034260000000, 0.740696040000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.073106766068630, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.124276594641951, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.157747040114990 ] # c*unit_cell: lattice: - [ 13.678624480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.046567440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.339263160000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.771019040000000, 0.750000000000000, 0.491081020000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.728980960000000, 0.250000000000000, 0.991081020000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.271019040000000, 0.750000000000000, 0.008918980000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.228980960000000, 0.250000000000000, 0.508918980000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.407724190000000, 0.250000000000000, 0.088609360000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.092275810000000, 0.750000000000000, 0.588609360000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.592275810000000, 0.750000000000000, 0.911390640000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.907724190000000, 0.250000000000000, 0.411390640000000 ] mass: 65.380000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.592514880000000, 0.750000000000000, 0.263612300000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.561031400000000, 0.250000000000000, 0.231484170000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.666160040000000, 0.972965740000000, 0.759303960000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.938968600000000, 0.750000000000000, 0.731484170000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.907485120000000, 0.250000000000000, 0.763612300000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.407485120000000, 0.250000000000000, 0.736387700000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.833839960000000, 0.472965740000000, 0.259303960000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.061031400000000, 0.250000000000000, 0.268515830000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.166160040000000, 0.972965740000000, 0.740696040000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.333839960000000, 0.472965740000000, 0.240696040000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.333839960000000, 0.027034260000000, 0.240696040000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.833839960000000, 0.027034260000000, 0.259303960000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.666160040000000, 0.527034260000000, 0.759303960000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.092514880000000, 0.750000000000000, 0.236387700000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.438968600000000, 0.750000000000000, 0.768515830000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.166160040000000, 0.527034260000000, 0.740696040000000 ] mass: 35.453000 reduced_to: 28supercell: lattice: - [ 13.678624480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.093134880000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.678526320000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.771019040000000, 0.375000000000000, 0.245540510000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.771019040000000, 0.875000000000000, 0.245540510000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.771019040000000, 0.375000000000000, 0.745540510000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.771019040000000, 0.875000000000000, 0.745540510000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.728980960000000, 0.125000000000000, 0.495540510000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.728980960000000, 0.625000000000000, 0.495540510000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.728980960000000, 0.125000000000000, 0.995540510000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.728980960000000, 0.625000000000000, 0.995540510000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.271019040000000, 0.375000000000000, 0.004459490000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.271019040000000, 0.875000000000000, 0.004459490000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.271019040000000, 0.375000000000000, 0.504459490000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.271019040000000, 0.875000000000000, 0.504459490000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.228980960000000, 0.125000000000000, 0.254459490000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.228980960000000, 0.625000000000000, 0.254459490000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.228980960000000, 0.125000000000000, 0.754459490000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.228980960000000, 0.625000000000000, 0.754459490000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Zn # 33 coordinates: [ 0.407724190000000, 0.125000000000000, 0.044304680000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.407724190000000, 0.625000000000000, 0.044304680000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.407724190000000, 0.125000000000000, 0.544304680000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.407724190000000, 0.625000000000000, 0.544304680000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.092275810000000, 0.375000000000000, 0.294304680000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.092275810000000, 0.875000000000000, 0.294304680000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.092275810000000, 0.375000000000000, 0.794304680000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.092275810000000, 0.875000000000000, 0.794304680000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.592275810000000, 0.375000000000000, 0.455695320000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.592275810000000, 0.875000000000000, 0.455695320000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.592275810000000, 0.375000000000000, 0.955695320000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 44 coordinates: [ 0.592275810000000, 0.875000000000000, 0.955695320000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 45 coordinates: [ 0.907724190000000, 0.125000000000000, 0.205695320000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 46 coordinates: [ 0.907724190000000, 0.625000000000000, 0.205695320000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 47 coordinates: [ 0.907724190000000, 0.125000000000000, 0.705695320000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 48 coordinates: [ 0.907724190000000, 0.625000000000000, 0.705695320000000 ] mass: 65.380000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.592514880000000, 0.375000000000000, 0.131806150000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.592514880000000, 0.875000000000000, 0.131806150000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.592514880000000, 0.375000000000000, 0.631806150000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.592514880000000, 0.875000000000000, 0.631806150000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.561031400000000, 0.125000000000000, 0.115742085000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.561031400000000, 0.625000000000000, 0.115742085000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.561031400000000, 0.125000000000000, 0.615742085000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.561031400000000, 0.625000000000000, 0.615742085000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.666160040000000, 0.486482870000000, 0.379651980000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.666160040000000, 0.986482870000000, 0.379651980000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.666160040000000, 0.486482870000000, 0.879651980000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.666160040000000, 0.986482870000000, 0.879651980000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.938968600000000, 0.375000000000000, 0.365742085000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.938968600000000, 0.875000000000000, 0.365742085000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.938968600000000, 0.375000000000000, 0.865742085000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.938968600000000, 0.875000000000000, 0.865742085000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.907485120000000, 0.125000000000000, 0.381806150000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.907485120000000, 0.625000000000000, 0.381806150000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.907485120000000, 0.125000000000000, 0.881806150000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.907485120000000, 0.625000000000000, 0.881806150000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.407485120000000, 0.125000000000000, 0.368193850000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.407485120000000, 0.625000000000000, 0.368193850000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.407485120000000, 0.125000000000000, 0.868193850000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.407485120000000, 0.625000000000000, 0.868193850000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.833839960000000, 0.236482870000000, 0.129651980000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.833839960000000, 0.736482870000000, 0.129651980000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.833839960000000, 0.236482870000000, 0.629651980000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.833839960000000, 0.736482870000000, 0.629651980000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.061031400000000, 0.125000000000000, 0.134257915000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.061031400000000, 0.625000000000000, 0.134257915000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.061031400000000, 0.125000000000000, 0.634257915000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.061031400000000, 0.625000000000000, 0.634257915000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.166160040000000, 0.486482870000000, 0.370348020000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.166160040000000, 0.986482870000000, 0.370348020000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.166160040000000, 0.486482870000000, 0.870348020000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.166160040000000, 0.986482870000000, 0.870348020000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.333839960000000, 0.236482870000000, 0.120348020000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.333839960000000, 0.736482870000000, 0.120348020000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.333839960000000, 0.236482870000000, 0.620348020000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.333839960000000, 0.736482870000000, 0.620348020000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.333839960000000, 0.013517130000000, 0.120348020000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.333839960000000, 0.513517130000000, 0.120348020000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.333839960000000, 0.013517130000000, 0.620348020000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.333839960000000, 0.513517130000000, 0.620348020000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.833839960000000, 0.013517130000000, 0.129651980000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.833839960000000, 0.513517130000000, 0.129651980000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.833839960000000, 0.013517130000000, 0.629651980000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.833839960000000, 0.513517130000000, 0.629651980000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 97 coordinates: [ 0.666160040000000, 0.263517130000000, 0.379651980000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.666160040000000, 0.763517130000000, 0.379651980000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.666160040000000, 0.263517130000000, 0.879651980000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.666160040000000, 0.763517130000000, 0.879651980000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.092514880000000, 0.375000000000000, 0.118193850000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 102 coordinates: [ 0.092514880000000, 0.875000000000000, 0.118193850000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 103 coordinates: [ 0.092514880000000, 0.375000000000000, 0.618193850000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 104 coordinates: [ 0.092514880000000, 0.875000000000000, 0.618193850000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 105 coordinates: [ 0.438968600000000, 0.375000000000000, 0.384257915000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 106 coordinates: [ 0.438968600000000, 0.875000000000000, 0.384257915000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 107 coordinates: [ 0.438968600000000, 0.375000000000000, 0.884257915000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 108 coordinates: [ 0.438968600000000, 0.875000000000000, 0.884257915000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 109 coordinates: [ 0.166160040000000, 0.263517130000000, 0.370348020000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.166160040000000, 0.763517130000000, 0.370348020000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.166160040000000, 0.263517130000000, 0.870348020000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.166160040000000, 0.763517130000000, 0.870348020000000 ] mass: 35.453000 reduced_to: 109born_effective_charge:- # 1 (Na) - [ 0.949274150000000, -0.187731420000000, 0.058228170000000 ] - [ -0.150200760000000, 1.105039220000000, -0.101378960000000 ] - [ -0.022662730000000, 0.021598240000000, 1.200215620000000 ]- # 2 (Na) - [ 0.949274150000000, 0.187731420000000, 0.058228170000000 ] - [ 0.150200760000000, 1.105039220000000, 0.101378960000000 ] - [ -0.022662730000000, -0.021598240000000, 1.200215620000000 ]- # 3 (Na) - [ 1.266457310000000, 0.000000000000000, -0.039780880000000 ] - [ 0.000000000000000, 1.144790720000000, 0.000000000000000 ] - [ 0.030992180000000, 0.000000000000000, 1.069158840000000 ]- # 4 (Na) - [ 1.266457310000000, 0.000000000000000, 0.039780880000000 ] - [ 0.000000000000000, 1.144790720000000, 0.000000000000000 ] - [ -0.030992180000000, 0.000000000000000, 1.069158840000000 ]- # 5 (Na) - [ 1.266457310000000, 0.000000000000000, 0.039780880000000 ] - [ 0.000000000000000, 1.144790720000000, 0.000000000000000 ] - [ -0.030992180000000, 0.000000000000000, 1.069158840000000 ]- # 6 (Na) - [ 0.949274150000000, -0.187731420000000, -0.058228170000000 ] - [ -0.150200760000000, 1.105039220000000, 0.101378960000000 ] - [ 0.022662730000000, -0.021598240000000, 1.200215620000000 ]- # 7 (Na) - [ 1.266457310000000, 0.000000000000000, -0.039780880000000 ] - [ 0.000000000000000, 1.144790720000000, 0.000000000000000 ] - [ 0.030992180000000, 0.000000000000000, 1.069158840000000 ]- # 8 (Na) - [ 0.949274150000000, 0.187731420000000, -0.058228170000000 ] - [ 0.150200760000000, 1.105039220000000, -0.101378960000000 ] - [ 0.022662730000000, 0.021598240000000, 1.200215620000000 ]- # 9 (Zn) - [ 1.642056290000000, 0.000000000000000, -0.006754440000000 ] - [ 0.000000000000000, 1.733047730000000, 0.000000000000000 ] - [ -0.012421140000000, 0.000000000000000, 1.977806760000000 ]- # 10 (Zn) - [ 1.642056290000000, 0.000000000000000, 0.006754440000000 ] - [ 0.000000000000000, 1.733047730000000, 0.000000000000000 ] - [ 0.012421140000000, 0.000000000000000, 1.977806760000000 ]- # 11 (Zn) - [ 1.642056290000000, 0.000000000000000, -0.006754440000000 ] - [ 0.000000000000000, 1.733047730000000, 0.000000000000000 ] - [ -0.012421140000000, 0.000000000000000, 1.977806760000000 ]- # 12 (Zn) - [ 1.642056290000000, 0.000000000000000, 0.006754440000000 ] - [ 0.000000000000000, 1.733047730000000, 0.000000000000000 ] - [ 0.012421140000000, 0.000000000000000, 1.977806760000000 ]- # 13 (Cl) - [ -0.738697030000000, 0.000000000000000, 0.002387740000000 ] - [ 0.000000000000000, -0.739480400000000, 0.000000000000000 ] - [ 0.004075090000000, 0.000000000000000, -1.534653190000000 ]- # 14 (Cl) - [ -1.314050570000000, 0.000000000000000, -0.111088160000000 ] - [ 0.000000000000000, -0.766553210000000, 0.000000000000000 ] - [ -0.066203340000000, 0.000000000000000, -0.904657850000000 ]- # 15 (Cl) - [ -0.902520080000000, -0.207805590000000, 0.075163820000000 ] - [ -0.242729230000000, -1.238422030000000, 0.104332830000000 ] - [ 0.060071180000000, 0.060677630000000, -0.903935080000000 ]- # 16 (Cl) - [ -1.314050570000000, 0.000000000000000, 0.111088160000000 ] - [ 0.000000000000000, -0.766553210000000, 0.000000000000000 ] - [ 0.066203340000000, 0.000000000000000, -0.904657850000000 ]- # 17 (Cl) - [ -0.738697030000000, 0.000000000000000, -0.002387740000000 ] - [ 0.000000000000000, -0.739480400000000, 0.000000000000000 ] - [ -0.004075090000000, 0.000000000000000, -1.534653190000000 ]- # 18 (Cl) - [ -0.738697030000000, 0.000000000000000, 0.002387740000000 ] - [ 0.000000000000000, -0.739480400000000, 0.000000000000000 ] - [ 0.004075090000000, 0.000000000000000, -1.534653190000000 ]- # 19 (Cl) - [ -0.902520080000000, 0.207805590000000, -0.075163820000000 ] - [ 0.242729230000000, -1.238422030000000, 0.104332830000000 ] - [ -0.060071180000000, 0.060677630000000, -0.903935080000000 ]- # 20 (Cl) - [ -1.314050570000000, 0.000000000000000, 0.111088160000000 ] - [ 0.000000000000000, -0.766553210000000, 0.000000000000000 ] - [ 0.066203340000000, 0.000000000000000, -0.904657850000000 ]- # 21 (Cl) - [ -0.902520080000000, -0.207805590000000, -0.075163820000000 ] - [ -0.242729230000000, -1.238422030000000, -0.104332830000000 ] - [ -0.060071180000000, -0.060677630000000, -0.903935080000000 ]- # 22 (Cl) - [ -0.902520080000000, 0.207805590000000, 0.075163820000000 ] - [ 0.242729230000000, -1.238422030000000, -0.104332830000000 ] - [ 0.060071180000000, -0.060677630000000, -0.903935080000000 ]- # 23 (Cl) - [ -0.902520080000000, -0.207805590000000, 0.075163820000000 ] - [ -0.242729230000000, -1.238422030000000, 0.104332830000000 ] - [ 0.060071180000000, 0.060677630000000, -0.903935080000000 ]- # 24 (Cl) - [ -0.902520080000000, -0.207805590000000, -0.075163820000000 ] - [ -0.242729230000000, -1.238422030000000, -0.104332830000000 ] - [ -0.060071180000000, -0.060677630000000, -0.903935080000000 ]- # 25 (Cl) - [ -0.902520080000000, 0.207805590000000, 0.075163820000000 ] - [ 0.242729230000000, -1.238422030000000, -0.104332830000000 ] - [ 0.060071180000000, -0.060677630000000, -0.903935080000000 ]- # 26 (Cl) - [ -0.738697030000000, 0.000000000000000, -0.002387740000000 ] - [ 0.000000000000000, -0.739480400000000, 0.000000000000000 ] - [ -0.004075090000000, 0.000000000000000, -1.534653190000000 ]- # 27 (Cl) - [ -1.314050570000000, 0.000000000000000, -0.111088160000000 ] - [ 0.000000000000000, -0.766553210000000, 0.000000000000000 ] - [ -0.066203340000000, 0.000000000000000, -0.904657850000000 ]- # 28 (Cl) - [ -0.902520080000000, 0.207805590000000, -0.075163820000000 ] - [ 0.242729230000000, -1.238422030000000, 0.104332830000000 ] - [ -0.060071180000000, 0.060677630000000, -0.903935080000000 ]dielectric_constant: - [ 2.574837700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.586375160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.687255230000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0174169300000000, 0.0031033000000000, -0.0009963000000000 ] - [ -0.0001216400000000, -0.0000592000000000, 0.0000612000000000 ] - 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