# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b70fff3d-9a2c-4f3f-8a8b-f70adc376bd7/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 MgMoN2 / P6_3/mmc (194) / materials id 864954](https://mdr.nims.go.jp/datasets/5da2ac1a-b000-4c6a-846b-6f5717df5ec6) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.897302420000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.448651200000000, 2.509137490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.513428680000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mo # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 95.960000 - symbol: Mo # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 95.960000 - symbol: N # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.871710320000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.628289680000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.371710320000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.128289680000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.345148643475057, 0.199271661493732, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.398543325738599, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.095116448728313 ] # c*unit_cell: lattice: - [ 2.897302420000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.448651200000000, 2.509137490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.513428680000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mo # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 95.960000 reduced_to: 3 - symbol: Mo # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 95.960000 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.871710320000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.628289680000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.371710320000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.128289680000000 ] mass: 14.006700 reduced_to: 8supercell: lattice: - [ 11.589209680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.794604800000000, 10.036549960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.513428680000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 17 - 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symbol: Mo # 51 coordinates: [ 0.583333332500000, 0.166666667500000, 0.250000000000000 ] mass: 95.960000 reduced_to: 49 - symbol: Mo # 52 coordinates: [ 0.833333332500000, 0.166666667500000, 0.250000000000000 ] mass: 95.960000 reduced_to: 49 - symbol: Mo # 53 coordinates: [ 0.083333332500000, 0.416666667500000, 0.250000000000000 ] mass: 95.960000 reduced_to: 49 - symbol: Mo # 54 coordinates: [ 0.333333332500000, 0.416666667500000, 0.250000000000000 ] mass: 95.960000 reduced_to: 49 - symbol: Mo # 55 coordinates: [ 0.583333332500000, 0.416666667500000, 0.250000000000000 ] mass: 95.960000 reduced_to: 49 - symbol: Mo # 56 coordinates: [ 0.833333332500000, 0.416666667500000, 0.250000000000000 ] mass: 95.960000 reduced_to: 49 - symbol: Mo # 57 coordinates: [ 0.083333332500000, 0.666666667500000, 0.250000000000000 ] mass: 95.960000 reduced_to: 49 - symbol: Mo # 58 coordinates: [ 0.333333332500000, 0.666666667500000, 0.250000000000000 ] mass: 95.960000 reduced_to: 49 - symbol: Mo # 59 coordinates: [ 0.583333332500000, 0.666666667500000, 0.250000000000000 ] mass: 95.960000 reduced_to: 49 - 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symbol: N # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.371710320000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.371710320000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.371710320000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.371710320000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.371710320000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.371710320000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.371710320000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.371710320000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.128289680000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.128289680000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.128289680000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.128289680000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.128289680000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.128289680000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.128289680000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.128289680000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.128289680000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.128289680000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.128289680000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.128289680000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.128289680000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.128289680000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.128289680000000 ] mass: 14.006700 reduced_to: 113 - symbol: N # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.128289680000000 ] mass: 14.006700 reduced_to: 113born_effective_charge:- # 1 (Mg) - [ 2.063112280000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.063112290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.263898070000000 ]- # 2 (Mg) - [ 2.063112287500000, 0.000000004330127, 0.000000000000000 ] - [ 0.000000004330127, 2.063112282500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.263898070000000 ]- # 3 (Mo) - [ 1.284396790000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.284396790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.323685160000000 ]- # 4 (Mo) - [ 1.284396790000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.284396790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.323685160000000 ]- # 5 (N) - [ -1.673754540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.673754540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.793791620000000 ]- # 6 (N) - [ -1.673754540000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.673754540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.793791620000000 ]- # 7 (N) - [ -1.673754540000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.673754540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.793791620000000 ]- # 8 (N) - [ -1.673754540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.673754540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.793791620000000 ]dielectric_constant: - [ 13.916277790000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 13.916277790000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.754190560000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1125086200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0195528900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006964500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0191177100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0021657600000000, -0.0098793800000000, 0.0004217200000000 ] - [ 0.0021427700000000, 0.0099529800000000, -0.0004118300000000 ] - [ 0.0005543500000000, 0.0003111600000000, 0.0000275500000000 ] - 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