# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cdc18b43-a061-4ada-bdc3-40694d5de2bd/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 Ca3N2 / R-3c (167) / materials id 1047](https://mdr.nims.go.jp/datasets/8a778fd4-70ed-49cf-be93-653ae862b414) ## 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-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ca # 9 coordinates: [ 0.250000000000000, 0.549504130000003, 0.950495880000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.549504120000000, 0.950495890000003, 0.250000000000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.163548254482353, 0.094424628680719, 0.060855441225120 ] # a* - [ -0.163548254482353, 0.094424628680719, 0.060855441225120 ] # b* - [ -0.000000000000000, -0.188849257361438, 0.060855441225120 ] # c*unit_cell: lattice: - [ 6.114403380000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.057201690000000, 5.295228660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.432384350000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.853487060000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.979846270000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.813179600000000 ] mass: 14.006700 reduced_to: 3 - 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symbol: Ca # 22 coordinates: [ 0.700495880000000, 0.700495880000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 23 coordinates: [ 0.000000000000000, 0.299504120000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 24 coordinates: [ 0.299504120000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 25 coordinates: [ 0.333333330000000, 0.367162550000000, 0.416666670000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 26 coordinates: [ 0.632837450000000, 0.966170790000000, 0.416666670000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 27 coordinates: [ 0.033829210000000, 0.666666670000000, 0.416666670000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 28 coordinates: [ 0.367162550000000, 0.033829210000000, 0.583333330000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 29 coordinates: [ 0.666666670000000, 0.632837450000000, 0.583333330000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 30 coordinates: [ 0.966170790000000, 0.333333330000000, 0.583333330000000 ] mass: 40.078000 reduced_to: 18supercell: lattice: - [ 12.228806759999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.114403380000000, 10.590457320000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.432384350000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.853487060000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.853487060000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.853487060000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.853487060000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.979846270000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.979846270000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.979846270000000 ] mass: 14.006700 reduced_to: 5 - 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symbol: Ca # 71 coordinates: [ 0.316418725000000, 0.833333335000000, 0.916666670000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 72 coordinates: [ 0.816418725000000, 0.833333335000000, 0.916666670000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 73 coordinates: [ 0.333333335000000, 0.016914605000000, 0.083333330000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 74 coordinates: [ 0.833333335000000, 0.016914605000000, 0.083333330000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 75 coordinates: [ 0.333333335000000, 0.516914605000000, 0.083333330000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 76 coordinates: [ 0.833333335000000, 0.516914605000000, 0.083333330000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 77 coordinates: [ 0.483085395000000, 0.316418725000000, 0.083333330000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 78 coordinates: [ 0.983085395000000, 0.316418725000000, 0.083333330000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 79 coordinates: [ 0.483085395000000, 0.816418725000000, 0.083333330000000 ] mass: 40.078000 reduced_to: 53 - 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symbol: Ca # 89 coordinates: [ 0.000000000000000, 0.149752060000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 90 coordinates: [ 0.500000000000000, 0.149752060000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 91 coordinates: [ 0.000000000000000, 0.649752060000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 92 coordinates: [ 0.500000000000000, 0.649752060000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 93 coordinates: [ 0.149752060000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 94 coordinates: [ 0.649752060000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 95 coordinates: [ 0.149752060000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 96 coordinates: [ 0.649752060000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 97 coordinates: [ 0.166666665000000, 0.183581275000000, 0.416666670000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 98 coordinates: [ 0.666666665000000, 0.183581275000000, 0.416666670000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 99 coordinates: [ 0.166666665000000, 0.683581275000000, 0.416666670000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 100 coordinates: [ 0.666666665000000, 0.683581275000000, 0.416666670000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 101 coordinates: [ 0.316418725000000, 0.483085395000000, 0.416666670000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 102 coordinates: [ 0.816418725000000, 0.483085395000000, 0.416666670000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 103 coordinates: [ 0.316418725000000, 0.983085395000000, 0.416666670000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 104 coordinates: [ 0.816418725000000, 0.983085395000000, 0.416666670000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 105 coordinates: [ 0.016914605000000, 0.333333335000000, 0.416666670000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 106 coordinates: [ 0.516914605000000, 0.333333335000000, 0.416666670000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 107 coordinates: [ 0.016914605000000, 0.833333335000000, 0.416666670000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 108 coordinates: [ 0.516914605000000, 0.833333335000000, 0.416666670000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 109 coordinates: [ 0.183581275000000, 0.016914605000000, 0.583333330000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 110 coordinates: [ 0.683581275000000, 0.016914605000000, 0.583333330000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 111 coordinates: [ 0.183581275000000, 0.516914605000000, 0.583333330000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 112 coordinates: [ 0.683581275000000, 0.516914605000000, 0.583333330000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 113 coordinates: [ 0.333333335000000, 0.316418725000000, 0.583333330000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 114 coordinates: [ 0.833333335000000, 0.316418725000000, 0.583333330000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 115 coordinates: [ 0.333333335000000, 0.816418725000000, 0.583333330000000 ] mass: 40.078000 reduced_to: 65 - 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