# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ff60d0b2-8420-40ca-bf65-4e74f78bd427/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 Li2HN / Imma (74) / materials id 699284](https://mdr.nims.go.jp/datasets/10009c72-2c12-4121-9029-b4b71bad767e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.520512700000000, 3.500201940000000, 4.969608205000000 ] # a - [ 3.520512700000000, -3.500201940000000, 4.969608205000000 ] # b - [ 3.520512700000000, 3.500201940000000, -4.969608205000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.383874070000000, 0.633874070000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.616125930000000, 0.366125930000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.875260270000000, 0.125260270000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.124739730000000, 0.874739730000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.105387090000000, 0.355387090000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.894612910000000, 0.644612910000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.881823180000000, 0.623457440000000, 0.773751300000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.650293860000000, 0.376542560000000, 0.758365740000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.881823180000000, 0.108071880000000, 0.258365740000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.650293860000000, 0.891928120000000, 0.273751300000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.118176820000000, 0.891928120000000, 0.741634260000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.349706140000000, 0.108071880000000, 0.726248700000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.118176820000000, 0.376542560000000, 0.226248700000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.349706140000000, 0.623457440000000, 0.241634260000000 ] mass: 6.941000 - symbol: H # 17 coordinates: [ 0.413721030000000, 0.802595890000000, 0.611125140000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.308529250000000, 0.197404110000000, 0.111125140000000 ] mass: 1.007940 - 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symbol: N # 29 coordinates: [ 0.241214000000000, 0.710152880000000, 0.968938880000000 ] mass: 14.006700 - symbol: N # 30 coordinates: [ 0.758786000000000, 0.289847120000000, 0.031061120000000 ] mass: 14.006700 - symbol: N # 31 coordinates: [ 0.241214000000000, 0.272275120000000, 0.531061120000000 ] mass: 14.006700 - symbol: N # 32 coordinates: [ 0.758786000000000, 0.727724880000000, 0.468938880000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.142848900883702, 0.100611553139530 ] # a* - [ 0.142024768153798, 0.000000000000000, 0.100611553139530 ] # b* - [ 0.142024768153798, 0.142848900883702, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.041025400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.000403880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.939216410000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.250000000000000, 0.133874070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.250000000000000, 0.366125930000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125260270000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.374739730000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.750000000000000, 0.355387090000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.750000000000000, 0.144612910000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.757692780000000, 0.016058520000000, 0.865764660000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.742307220000000, 0.016058520000000, 0.634235340000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.742307220000000, 0.516058520000000, 0.365764660000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.757692780000000, 0.516058520000000, 0.134235340000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.757692780000000, 0.983941480000000, 0.134235340000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.742307220000000, 0.983941480000000, 0.365764660000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.742307220000000, 0.483941480000000, 0.634235340000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.757692780000000, 0.483941480000000, 0.865764660000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.750000000000000, 0.633874070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.750000000000000, 0.866125930000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 19 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625260270000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 20 coordinates: [ 0.000000000000000, 0.250000000000000, 0.874739730000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 21 coordinates: [ 0.500000000000000, 0.250000000000000, 0.855387090000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.250000000000000, 0.644612910000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 25 coordinates: [ 0.257692780000000, 0.516058520000000, 0.365764660000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.242307220000000, 0.516058520000000, 0.134235340000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 27 coordinates: [ 0.242307220000000, 0.016058520000000, 0.865764660000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 28 coordinates: [ 0.257692780000000, 0.016058520000000, 0.634235340000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 29 coordinates: [ 0.257692780000000, 0.483941480000000, 0.634235340000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.242307220000000, 0.483941480000000, 0.865764660000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 31 coordinates: [ 0.242307220000000, 0.983941480000000, 0.134235340000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 32 coordinates: [ 0.257692780000000, 0.983941480000000, 0.365764660000000 ] mass: 6.941000 reduced_to: 16 - symbol: H # 33 coordinates: [ 0.500000000000000, 0.111125140000000, 0.302595890000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.000000000000000, 0.111125140000000, 0.197404110000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.500000000000000, 0.388874860000000, 0.302595890000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.000000000000000, 0.388874860000000, 0.197404110000000 ] mass: 1.007940 reduced_to: 36 - symbol: H # 37 coordinates: [ 0.833547590000000, 0.750000000000000, 0.942623880000000 ] mass: 1.007940 reduced_to: 37 - 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[ 7.041025400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.000807760000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.939216410000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.125000000000000, 0.133874070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.625000000000000, 0.133874070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.125000000000000, 0.366125930000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.625000000000000, 0.366125930000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.375000000000000, 0.125260270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.875000000000000, 0.125260270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.375000000000000, 0.374739730000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.875000000000000, 0.374739730000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.375000000000000, 0.355387090000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.875000000000000, 0.355387090000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.375000000000000, 0.144612910000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.875000000000000, 0.144612910000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.757692780000000, 0.008029260000000, 0.865764660000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.757692780000000, 0.508029260000000, 0.865764660000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.742307220000000, 0.008029260000000, 0.634235340000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.742307220000000, 0.508029260000000, 0.634235340000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.742307220000000, 0.258029260000000, 0.365764660000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.742307220000000, 0.758029260000000, 0.365764660000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.757692780000000, 0.258029260000000, 0.134235340000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.757692780000000, 0.758029260000000, 0.134235340000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.757692780000000, 0.491970740000000, 0.134235340000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.757692780000000, 0.991970740000000, 0.134235340000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.742307220000000, 0.491970740000000, 0.365764660000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.742307220000000, 0.991970740000000, 0.365764660000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 29 coordinates: [ 0.742307220000000, 0.241970740000000, 0.634235340000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.742307220000000, 0.741970740000000, 0.634235340000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.757692780000000, 0.241970740000000, 0.865764660000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.757692780000000, 0.741970740000000, 0.865764660000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.000000000000000, 0.375000000000000, 0.633874070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.000000000000000, 0.875000000000000, 0.633874070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 35 coordinates: [ 0.500000000000000, 0.375000000000000, 0.866125930000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 36 coordinates: [ 0.500000000000000, 0.875000000000000, 0.866125930000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 37 coordinates: [ 0.500000000000000, 0.125000000000000, 0.625260270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.625000000000000, 0.625260270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 39 coordinates: [ 0.000000000000000, 0.125000000000000, 0.874739730000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 40 coordinates: [ 0.000000000000000, 0.625000000000000, 0.874739730000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 41 coordinates: [ 0.500000000000000, 0.125000000000000, 0.855387090000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 42 coordinates: [ 0.500000000000000, 0.625000000000000, 0.855387090000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 43 coordinates: [ 0.000000000000000, 0.125000000000000, 0.644612910000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 44 coordinates: [ 0.000000000000000, 0.625000000000000, 0.644612910000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 45 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 48 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 49 coordinates: [ 0.257692780000000, 0.258029260000000, 0.365764660000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 50 coordinates: [ 0.257692780000000, 0.758029260000000, 0.365764660000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 51 coordinates: [ 0.242307220000000, 0.258029260000000, 0.134235340000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 52 coordinates: [ 0.242307220000000, 0.758029260000000, 0.134235340000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 53 coordinates: [ 0.242307220000000, 0.008029260000000, 0.865764660000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 54 coordinates: [ 0.242307220000000, 0.508029260000000, 0.865764660000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 55 coordinates: [ 0.257692780000000, 0.008029260000000, 0.634235340000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 56 coordinates: [ 0.257692780000000, 0.508029260000000, 0.634235340000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 57 coordinates: [ 0.257692780000000, 0.241970740000000, 0.634235340000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 58 coordinates: [ 0.257692780000000, 0.741970740000000, 0.634235340000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 59 coordinates: [ 0.242307220000000, 0.241970740000000, 0.865764660000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 60 coordinates: [ 0.242307220000000, 0.741970740000000, 0.865764660000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 61 coordinates: [ 0.242307220000000, 0.491970740000000, 0.134235340000000 ] mass: 6.941000 reduced_to: 29 - 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