# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e4282da6-69fe-4433-ba0b-2c9491b85689/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 MgSiN2 / Pna2_1 (33) / materials id 3677](https://mdr.nims.go.jp/datasets/0972aeb0-8bfe-416d-80fa-933923188760) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.276566210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.475372270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.995796930000000 ] # c points: - symbol: N # 1 coordinates: [ 0.108920960000000, 0.844397440000000, 0.410453210000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.891079040000000, 0.155602560000000, 0.910453210000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.391079040000000, 0.344397440000000, 0.910453210000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.608920960000000, 0.655602560000000, 0.410453210000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.048217320000000, 0.404514340000000, 0.347343490000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.548217320000000, 0.095485660000000, 0.347343490000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.451782680000000, 0.904514340000000, 0.847343490000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.951782680000000, 0.595485660000000, 0.847343490000000 ] mass: 14.006700 - symbol: Mg # 9 coordinates: [ 0.083896130000000, 0.877264520000000, 0.988250220000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.416103870000000, 0.377264520000000, 0.488250220000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.916103870000000, 0.122735480000000, 0.488250220000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.583896130000000, 0.622735480000000, 0.988250220000000 ] mass: 24.305000 - symbol: Si # 13 coordinates: [ 0.570200060000000, 0.125478690000000, 0.999973060000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.429799940000000, 0.874521310000000, 0.499973060000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.929799940000000, 0.625478690000000, 0.499973060000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.070200060000000, 0.374521310000000, 0.999973060000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.189517189816519, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.154431275655446, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.200168264245280 ] # c*unit_cell: lattice: - [ 5.276566210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.475372270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.995796930000000 ] # c points: - symbol: N # 1 coordinates: [ 0.108920960000000, 0.844397440000000, 0.410453210000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.891079040000000, 0.155602560000000, 0.910453210000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.391079040000000, 0.344397440000000, 0.910453210000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.608920960000000, 0.655602560000000, 0.410453210000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.048217320000000, 0.404514340000000, 0.347343490000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.548217320000000, 0.095485660000000, 0.347343490000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.451782680000000, 0.904514340000000, 0.847343490000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.951782680000000, 0.595485660000000, 0.847343490000000 ] mass: 14.006700 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.083896130000000, 0.877264520000000, 0.988250220000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.416103870000000, 0.377264520000000, 0.488250220000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.916103870000000, 0.122735480000000, 0.488250220000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.583896130000000, 0.622735480000000, 0.988250220000000 ] mass: 24.305000 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.570200060000000, 0.125478690000000, 0.999973060000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.429799940000000, 0.874521310000000, 0.499973060000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.929799940000000, 0.625478690000000, 0.499973060000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.070200060000000, 0.374521310000000, 0.999973060000000 ] mass: 28.085500 reduced_to: 16supercell: lattice: - [ 10.553132420000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.950744540000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.991593860000000 ] # c points: - symbol: N # 1 coordinates: [ 0.054460480000000, 0.422198720000000, 0.205226605000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.554460480000000, 0.422198720000000, 0.205226605000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.054460480000000, 0.922198720000000, 0.205226605000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.554460480000000, 0.922198720000000, 0.205226605000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.054460480000000, 0.422198720000000, 0.705226605000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.554460480000000, 0.422198720000000, 0.705226605000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.054460480000000, 0.922198720000000, 0.705226605000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.554460480000000, 0.922198720000000, 0.705226605000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 9 coordinates: [ 0.445539520000000, 0.077801280000000, 0.455226605000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.945539520000000, 0.077801280000000, 0.455226605000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.445539520000000, 0.577801280000000, 0.455226605000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.945539520000000, 0.577801280000000, 0.455226605000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.445539520000000, 0.077801280000000, 0.955226605000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 14 coordinates: [ 0.945539520000000, 0.077801280000000, 0.955226605000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 15 coordinates: [ 0.445539520000000, 0.577801280000000, 0.955226605000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.945539520000000, 0.577801280000000, 0.955226605000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 17 coordinates: [ 0.195539520000000, 0.172198720000000, 0.455226605000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.695539520000000, 0.172198720000000, 0.455226605000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.195539520000000, 0.672198720000000, 0.455226605000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.695539520000000, 0.672198720000000, 0.455226605000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 21 coordinates: [ 0.195539520000000, 0.172198720000000, 0.955226605000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 22 coordinates: [ 0.695539520000000, 0.172198720000000, 0.955226605000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 23 coordinates: [ 0.195539520000000, 0.672198720000000, 0.955226605000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 24 coordinates: [ 0.695539520000000, 0.672198720000000, 0.955226605000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 25 coordinates: [ 0.304460480000000, 0.327801280000000, 0.205226605000000 ] mass: 14.006700 reduced_to: 25 - 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symbol: N # 35 coordinates: [ 0.024108660000000, 0.702257170000000, 0.173671745000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.524108660000000, 0.702257170000000, 0.173671745000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.024108660000000, 0.202257170000000, 0.673671745000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 38 coordinates: [ 0.524108660000000, 0.202257170000000, 0.673671745000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 39 coordinates: [ 0.024108660000000, 0.702257170000000, 0.673671745000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 40 coordinates: [ 0.524108660000000, 0.702257170000000, 0.673671745000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 41 coordinates: [ 0.274108660000000, 0.047742830000000, 0.173671745000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.774108660000000, 0.047742830000000, 0.173671745000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.274108660000000, 0.547742830000000, 0.173671745000000 ] mass: 14.006700 reduced_to: 41 - 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symbol: N # 53 coordinates: [ 0.225891340000000, 0.452257170000000, 0.923671745000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 54 coordinates: [ 0.725891340000000, 0.452257170000000, 0.923671745000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 55 coordinates: [ 0.225891340000000, 0.952257170000000, 0.923671745000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 56 coordinates: [ 0.725891340000000, 0.952257170000000, 0.923671745000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 57 coordinates: [ 0.475891340000000, 0.297742830000000, 0.423671745000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.975891340000000, 0.297742830000000, 0.423671745000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 59 coordinates: [ 0.475891340000000, 0.797742830000000, 0.423671745000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 60 coordinates: [ 0.975891340000000, 0.797742830000000, 0.423671745000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 61 coordinates: [ 0.475891340000000, 0.297742830000000, 0.923671745000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 62 coordinates: [ 0.975891340000000, 0.297742830000000, 0.923671745000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 63 coordinates: [ 0.475891340000000, 0.797742830000000, 0.923671745000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 64 coordinates: [ 0.975891340000000, 0.797742830000000, 0.923671745000000 ] mass: 14.006700 reduced_to: 57 - symbol: Mg # 65 coordinates: [ 0.041948065000000, 0.438632260000000, 0.494125110000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 66 coordinates: [ 0.541948065000000, 0.438632260000000, 0.494125110000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 67 coordinates: [ 0.041948065000000, 0.938632260000000, 0.494125110000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 68 coordinates: [ 0.541948065000000, 0.938632260000000, 0.494125110000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 69 coordinates: [ 0.041948065000000, 0.438632260000000, 0.994125110000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 70 coordinates: [ 0.541948065000000, 0.438632260000000, 0.994125110000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 71 coordinates: [ 0.041948065000000, 0.938632260000000, 0.994125110000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 72 coordinates: [ 0.541948065000000, 0.938632260000000, 0.994125110000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 73 coordinates: [ 0.208051935000000, 0.188632260000000, 0.244125110000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 74 coordinates: [ 0.708051935000000, 0.188632260000000, 0.244125110000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 75 coordinates: [ 0.208051935000000, 0.688632260000000, 0.244125110000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 76 coordinates: [ 0.708051935000000, 0.688632260000000, 0.244125110000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 77 coordinates: [ 0.208051935000000, 0.188632260000000, 0.744125110000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 78 coordinates: [ 0.708051935000000, 0.188632260000000, 0.744125110000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 79 coordinates: [ 0.208051935000000, 0.688632260000000, 0.744125110000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 80 coordinates: [ 0.708051935000000, 0.688632260000000, 0.744125110000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 81 coordinates: [ 0.458051935000000, 0.061367740000000, 0.244125110000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 82 coordinates: [ 0.958051935000000, 0.061367740000000, 0.244125110000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 83 coordinates: [ 0.458051935000000, 0.561367740000000, 0.244125110000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 84 coordinates: [ 0.958051935000000, 0.561367740000000, 0.244125110000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 85 coordinates: [ 0.458051935000000, 0.061367740000000, 0.744125110000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 86 coordinates: [ 0.958051935000000, 0.061367740000000, 0.744125110000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 87 coordinates: [ 0.458051935000000, 0.561367740000000, 0.744125110000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 88 coordinates: [ 0.958051935000000, 0.561367740000000, 0.744125110000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 89 coordinates: [ 0.291948065000000, 0.311367740000000, 0.494125110000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 90 coordinates: [ 0.791948065000000, 0.311367740000000, 0.494125110000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 91 coordinates: [ 0.291948065000000, 0.811367740000000, 0.494125110000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 92 coordinates: [ 0.791948065000000, 0.811367740000000, 0.494125110000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 93 coordinates: [ 0.291948065000000, 0.311367740000000, 0.994125110000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 94 coordinates: [ 0.791948065000000, 0.311367740000000, 0.994125110000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 95 coordinates: [ 0.291948065000000, 0.811367740000000, 0.994125110000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 96 coordinates: [ 0.791948065000000, 0.811367740000000, 0.994125110000000 ] mass: 24.305000 reduced_to: 89 - symbol: Si # 97 coordinates: [ 0.285100030000000, 0.062739345000000, 0.499986530000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 98 coordinates: [ 0.785100030000000, 0.062739345000000, 0.499986530000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 99 coordinates: [ 0.285100030000000, 0.562739345000000, 0.499986530000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.785100030000000, 0.562739345000000, 0.499986530000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.285100030000000, 0.062739345000000, 0.999986530000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 102 coordinates: [ 0.785100030000000, 0.062739345000000, 0.999986530000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 103 coordinates: [ 0.285100030000000, 0.562739345000000, 0.999986530000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 104 coordinates: [ 0.785100030000000, 0.562739345000000, 0.999986530000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 105 coordinates: [ 0.214899970000000, 0.437260655000000, 0.249986530000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 106 coordinates: [ 0.714899970000000, 0.437260655000000, 0.249986530000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 107 coordinates: [ 0.214899970000000, 0.937260655000000, 0.249986530000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 108 coordinates: [ 0.714899970000000, 0.937260655000000, 0.249986530000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 109 coordinates: [ 0.214899970000000, 0.437260655000000, 0.749986530000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 110 coordinates: [ 0.714899970000000, 0.437260655000000, 0.749986530000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 111 coordinates: [ 0.214899970000000, 0.937260655000000, 0.749986530000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 112 coordinates: [ 0.714899970000000, 0.937260655000000, 0.749986530000000 ] mass: 28.085500 reduced_to: 105 - symbol: Si # 113 coordinates: [ 0.464899970000000, 0.312739345000000, 0.249986530000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 114 coordinates: [ 0.964899970000000, 0.312739345000000, 0.249986530000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 115 coordinates: [ 0.464899970000000, 0.812739345000000, 0.249986530000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 116 coordinates: [ 0.964899970000000, 0.812739345000000, 0.249986530000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 117 coordinates: [ 0.464899970000000, 0.312739345000000, 0.749986530000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 118 coordinates: [ 0.964899970000000, 0.312739345000000, 0.749986530000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 119 coordinates: [ 0.464899970000000, 0.812739345000000, 0.749986530000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 120 coordinates: [ 0.964899970000000, 0.812739345000000, 0.749986530000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 121 coordinates: [ 0.035100030000000, 0.187260655000000, 0.499986530000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 122 coordinates: [ 0.535100030000000, 0.187260655000000, 0.499986530000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 123 coordinates: [ 0.035100030000000, 0.687260655000000, 0.499986530000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 124 coordinates: [ 0.535100030000000, 0.687260655000000, 0.499986530000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 125 coordinates: [ 0.035100030000000, 0.187260655000000, 0.999986530000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 126 coordinates: [ 0.535100030000000, 0.187260655000000, 0.999986530000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 127 coordinates: [ 0.035100030000000, 0.687260655000000, 0.999986530000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 128 coordinates: [ 0.535100030000000, 0.687260655000000, 0.999986530000000 ] mass: 28.085500 reduced_to: 121born_effective_charge:- # 1 (N) - [ -3.013563500000000, -0.455551190000000, -0.093925040000000 ] - [ -0.489002390000000, -2.463792090000000, 0.145579030000000 ] - [ -0.038626040000000, 0.124202330000000, -2.172243680000000 ]- # 2 (N) - [ -3.013563500000000, -0.455551190000000, 0.093925040000000 ] - [ -0.489002390000000, -2.463792090000000, -0.145579030000000 ] - [ 0.038626040000000, -0.124202330000000, -2.172243680000000 ]- # 3 (N) - [ -3.013563500000000, 0.455551190000000, 0.093925040000000 ] - [ 0.489002390000000, -2.463792090000000, 0.145579030000000 ] - [ 0.038626040000000, 0.124202330000000, -2.172243680000000 ]- # 4 (N) - [ -3.013563500000000, 0.455551190000000, -0.093925040000000 ] - [ 0.489002390000000, -2.463792090000000, -0.145579030000000 ] - [ -0.038626040000000, -0.124202330000000, -2.172243680000000 ]- # 5 (N) - [ -2.049363450000000, 0.107457610000000, 0.166073200000000 ] - [ 0.286889100000000, -2.491885100000000, -0.464149900000000 ] - [ 0.178113370000000, -0.474400980000000, -3.008687380000000 ]- # 6 (N) - [ -2.049363450000000, -0.107457610000000, 0.166073200000000 ] - [ -0.286889100000000, -2.491885100000000, 0.464149900000000 ] - [ 0.178113370000000, 0.474400980000000, -3.008687380000000 ]- # 7 (N) - [ -2.049363450000000, -0.107457610000000, -0.166073200000000 ] - [ -0.286889100000000, -2.491885100000000, -0.464149900000000 ] - [ -0.178113370000000, -0.474400980000000, -3.008687380000000 ]- # 8 (N) - [ -2.049363450000000, 0.107457610000000, -0.166073200000000 ] - [ 0.286889100000000, -2.491885100000000, 0.464149900000000 ] - [ -0.178113370000000, 0.474400980000000, -3.008687380000000 ]- # 9 (Mg) - [ 1.917287370000000, -0.031257400000000, -0.025927250000000 ] - [ 0.037367790000000, 1.940247200000000, -0.001955870000000 ] - [ -0.027760650000000, 0.040241940000000, 2.075765190000000 ]- # 10 (Mg) - [ 1.917287370000000, 0.031257400000000, 0.025927250000000 ] - [ -0.037367790000000, 1.940247200000000, -0.001955870000000 ] - [ 0.027760650000000, 0.040241940000000, 2.075765190000000 ]- # 11 (Mg) - [ 1.917287370000000, -0.031257400000000, 0.025927250000000 ] - [ 0.037367790000000, 1.940247200000000, 0.001955870000000 ] - [ 0.027760650000000, -0.040241940000000, 2.075765190000000 ]- # 12 (Mg) - [ 1.917287370000000, 0.031257400000000, -0.025927250000000 ] - [ -0.037367790000000, 1.940247200000000, 0.001955870000000 ] - [ -0.027760650000000, -0.040241940000000, 2.075765190000000 ]- # 13 (Si) - [ 3.145639590000000, -0.165144950000000, -0.045180780000000 ] - [ 0.180494570000000, 3.015429990000000, -0.175683900000000 ] - [ 0.077202980000000, 0.211805020000000, 3.105165870000000 ]- # 14 (Si) - [ 3.145639590000000, -0.165144950000000, 0.045180780000000 ] - [ 0.180494570000000, 3.015429990000000, 0.175683900000000 ] - [ -0.077202980000000, -0.211805020000000, 3.105165870000000 ]- # 15 (Si) - [ 3.145639590000000, 0.165144950000000, 0.045180780000000 ] - [ -0.180494570000000, 3.015429990000000, -0.175683900000000 ] - [ -0.077202980000000, 0.211805020000000, 3.105165870000000 ]- # 16 (Si) - [ 3.145639590000000, 0.165144950000000, -0.045180780000000 ] - [ -0.180494570000000, 3.015429990000000, 0.175683900000000 ] - [ 0.077202980000000, -0.211805020000000, 3.105165870000000 ]dielectric_constant: - [ 4.418133370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.350063020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.481871310000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2839138500000000, -0.0716350500000000, -0.0199094300000000 ] - 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