# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bca28264-6840-4736-96ea-3c0b2c339dd7/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 Sr2NCl / R-3m (166) / materials id 23033](https://mdr.nims.go.jp/datasets/6a0801bf-81f9-4eb3-a09f-95c82d38ca91) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.926627020000002, 1.112338626666665, 6.984198476666659 ] # a - [ -1.926627019999998, 1.112338626666665, 6.984198476666659 ] # b - [ 0.000000000000002, -2.224677253333335, 6.984198476666659 ] # c points: - symbol: N # 1 coordinates: [ 0.500000000000000, 0.499999990000003, 0.500000000000000 ] mass: 14.006700 - symbol: Cl # 2 coordinates: [ 1.000000000000000, 0.000000010000002, 0.000000000000000 ] mass: 35.453000 - symbol: Sr # 3 coordinates: [ 0.230572240000000, 0.230572250000003, 0.230572240000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.769427760000000, 0.769427760000002, 0.769427760000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.259520911317853, 0.149834468273492, 0.047726784175301 ] # a* - [ -0.259520911317853, 0.149834468273492, 0.047726784175301 ] # b* - [ 0.000000000000000, -0.299668936546985, 0.047726784175301 ] # c*unit_cell: lattice: - [ 3.853254040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.926627020000000, 3.337015880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.952595429999999 ] # c points: - symbol: N # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 35.453000 reduced_to: 4 - symbol: Sr # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.897238910000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769427760000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230572240000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.102761090000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.563905580000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.436094420000000 ] mass: 87.620000 reduced_to: 8supercell: lattice: - [ 11.559762120000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.779881060000000, 10.011047640000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.952595429999999 ] # c points: - symbol: N # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: Cl # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Sr # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.897238910000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.897238910000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.897238910000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.897238910000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.897238910000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.897238910000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.897238910000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.897238910000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.897238910000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769427760000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.769427760000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.769427760000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.769427760000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.769427760000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.769427760000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.769427760000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.769427760000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.769427760000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230572240000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.230572240000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.230572240000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.230572240000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.230572240000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.230572240000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.230572240000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.230572240000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.230572240000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.102761090000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.102761090000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.102761090000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.102761090000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.102761090000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.102761090000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.102761090000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.102761090000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.102761090000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.563905580000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.563905580000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.563905580000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.563905580000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.563905580000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.563905580000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.563905580000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.563905580000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.563905580000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.436094420000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.436094420000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.436094420000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.436094420000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.436094420000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.436094420000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.436094420000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.436094420000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.436094420000000 ] mass: 87.620000 reduced_to: 64born_effective_charge:- # 1 (N) - [ -3.503192010000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.503192010000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.170009780000000 ]- # 2 (Cl) - [ -1.297524540000000, 0.000000000000000, 0.000000000000000 ] - 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