# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/21e959b0-0776-4ee7-84d9-923d38106310/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 LiH2IO / P2/m (10) / materials id 643708](https://mdr.nims.go.jp/datasets/5289648b-bd6d-4e95-a56e-f5120067d360) ## 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: "P2/m" number: 10 Hall_symbol: "-P 2y"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.453003330000000, 0.000000000000000, 0.008595910000000 ] # a - [ 0.000000000000000, 4.311371060000000, 0.000000000000000 ] # b - [ -0.010199390000000, 0.000000000000000, 6.288558910000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: H # 3 coordinates: [ 0.350873310000000, 0.319685290000000, 0.750028110000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.350873310000000, 0.680314710000000, 0.750028110000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.649126690000000, 0.319685290000000, 0.249971890000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.649126690000000, 0.680314710000000, 0.249971890000000 ] mass: 1.007940 - symbol: I # 7 coordinates: [ 0.738258230000000, 0.000000000000000, 0.749996180000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.261741770000000, 0.000000000000000, 0.250003820000000 ] mass: 126.904470 - symbol: O # 9 coordinates: [ 0.236539790000000, 0.500000000000000, 0.750019970000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.763460210000000, 0.500000000000000, 0.249980030000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.183384711652125, 0.000000000000000, 0.000297430972811 ] # a* - [ 0.000000000000000, 0.231944777214328, 0.000000000000000 ] # b* - [ -0.000250670861051, 0.000000000000000, 0.159018537891080 ] # c*unit_cell: lattice: - [ 5.453003330000000, 0.000000000000000, 0.008595910000000 ] # a - [ 0.000000000000000, 4.311371060000000, 0.000000000000000 ] # b - [ -0.010199390000000, 0.000000000000000, 6.288558910000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.350873310000000, 0.319685290000000, 0.750028110000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.350873310000000, 0.680314710000000, 0.750028110000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.649126690000000, 0.319685290000000, 0.249971890000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.649126690000000, 0.680314710000000, 0.249971890000000 ] mass: 1.007940 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.738258230000000, 0.000000000000000, 0.749996180000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.261741770000000, 0.000000000000000, 0.250003820000000 ] mass: 126.904470 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.236539790000000, 0.500000000000000, 0.750019970000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.763460210000000, 0.500000000000000, 0.249980030000000 ] mass: 15.999400 reduced_to: 10supercell: lattice: - [ 10.906006659999999, 0.000000000000000, 0.017191820000000 ] # a - [ 0.000000000000000, 12.934113180000001, 0.000000000000000 ] # b - [ -0.020398780000000, 0.000000000000000, 12.577117820000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: H # 25 coordinates: [ 0.175436655000000, 0.106561763333333, 0.375014055000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.675436655000000, 0.106561763333333, 0.375014055000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.175436655000000, 0.439895096666667, 0.375014055000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.675436655000000, 0.439895096666667, 0.375014055000000 ] mass: 1.007940 reduced_to: 25 - 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symbol: H # 65 coordinates: [ 0.324563345000000, 0.893438236666667, 0.124985945000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 66 coordinates: [ 0.824563345000000, 0.893438236666667, 0.124985945000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 67 coordinates: [ 0.324563345000000, 0.226771570000000, 0.624985945000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 68 coordinates: [ 0.824563345000000, 0.226771570000000, 0.624985945000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 69 coordinates: [ 0.324563345000000, 0.560104903333333, 0.624985945000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 70 coordinates: [ 0.824563345000000, 0.560104903333333, 0.624985945000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 71 coordinates: [ 0.324563345000000, 0.893438236666667, 0.624985945000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 72 coordinates: [ 0.824563345000000, 0.893438236666667, 0.624985945000000 ] mass: 1.007940 reduced_to: 61 - symbol: I # 73 coordinates: [ 0.369129115000000, 0.000000000000000, 0.374998090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.869129115000000, 0.000000000000000, 0.374998090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.369129115000000, 0.333333333333333, 0.374998090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.869129115000000, 0.333333333333333, 0.374998090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.369129115000000, 0.666666666666667, 0.374998090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.869129115000000, 0.666666666666667, 0.374998090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.369129115000000, 0.000000000000000, 0.874998090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.869129115000000, 0.000000000000000, 0.874998090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.369129115000000, 0.333333333333333, 0.874998090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 82 coordinates: [ 0.869129115000000, 0.333333333333333, 0.874998090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 83 coordinates: [ 0.369129115000000, 0.666666666666667, 0.874998090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 84 coordinates: [ 0.869129115000000, 0.666666666666667, 0.874998090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 85 coordinates: [ 0.130870885000000, 0.000000000000000, 0.125001910000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.630870885000000, 0.000000000000000, 0.125001910000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.130870885000000, 0.333333333333333, 0.125001910000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.630870885000000, 0.333333333333333, 0.125001910000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.130870885000000, 0.666666666666667, 0.125001910000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 90 coordinates: [ 0.630870885000000, 0.666666666666667, 0.125001910000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 91 coordinates: [ 0.130870885000000, 0.000000000000000, 0.625001910000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 92 coordinates: [ 0.630870885000000, 0.000000000000000, 0.625001910000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 93 coordinates: [ 0.130870885000000, 0.333333333333333, 0.625001910000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 94 coordinates: [ 0.630870885000000, 0.333333333333333, 0.625001910000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 95 coordinates: [ 0.130870885000000, 0.666666666666667, 0.625001910000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 96 coordinates: [ 0.630870885000000, 0.666666666666667, 0.625001910000000 ] mass: 126.904470 reduced_to: 85 - symbol: O # 97 coordinates: [ 0.118269895000000, 0.166666666666667, 0.375009985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.618269895000000, 0.166666666666667, 0.375009985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.118269895000000, 0.500000000000000, 0.375009985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.618269895000000, 0.500000000000000, 0.375009985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.118269895000000, 0.833333333333333, 0.375009985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.618269895000000, 0.833333333333333, 0.375009985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.118269895000000, 0.166666666666667, 0.875009985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.618269895000000, 0.166666666666667, 0.875009985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.118269895000000, 0.500000000000000, 0.875009985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 106 coordinates: [ 0.618269895000000, 0.500000000000000, 0.875009985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 107 coordinates: [ 0.118269895000000, 0.833333333333333, 0.875009985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 108 coordinates: [ 0.618269895000000, 0.833333333333333, 0.875009985000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 109 coordinates: [ 0.381730105000000, 0.166666666666667, 0.124990015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.881730105000000, 0.166666666666667, 0.124990015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.381730105000000, 0.500000000000000, 0.124990015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.881730105000000, 0.500000000000000, 0.124990015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.381730105000000, 0.833333333333333, 0.124990015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.881730105000000, 0.833333333333333, 0.124990015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.381730105000000, 0.166666666666667, 0.624990015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.881730105000000, 0.166666666666667, 0.624990015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.381730105000000, 0.500000000000000, 0.624990015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.881730105000000, 0.500000000000000, 0.624990015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.381730105000000, 0.833333333333333, 0.624990015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.881730105000000, 0.833333333333333, 0.624990015000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.197631130000000, 0.000000000000000, -0.149894110000000 ] - [ 0.000000000000000, 1.387399850000000, 0.000000000000000 ] - [ -0.232000400000000, 0.000000000000000, 1.173656460000000 ]- # 2 (Li) - [ 1.196375180000000, 0.000000000000000, 0.149972030000000 ] - [ 0.000000000000000, 1.387400840000000, 0.000000000000000 ] - [ 0.232043630000000, 0.000000000000000, 1.174780410000000 ]- # 3 (H) - [ 0.783723760000000, -0.463138370000000, 0.000487580000000 ] - [ -0.392481350000000, 0.744135280000000, -0.000615970000000 ] - [ 0.000476970000000, -0.000717860000000, 0.430138450000000 ]- # 4 (H) - [ 0.783723760000000, 0.463138370000000, 0.000487580000000 ] - [ 0.392481350000000, 0.744135280000000, 0.000615970000000 ] - [ 0.000476970000000, 0.000717860000000, 0.430138450000000 ]- # 5 (H) - [ 0.783723760000000, 0.463138370000000, 0.000487580000000 ] - [ 0.392481350000000, 0.744135280000000, 0.000615970000000 ] - [ 0.000476970000000, 0.000717860000000, 0.430138450000000 ]- # 6 (H) - [ 0.783723760000000, -0.463138370000000, 0.000487580000000 ] - [ -0.392481350000000, 0.744135280000000, -0.000615970000000 ] - [ 0.000476970000000, -0.000717860000000, 0.430138450000000 ]- # 7 (I) - [ -1.244490930000000, 0.000000000000000, -0.000397740000000 ] - [ 0.000000000000000, -1.257454300000000, 0.000000000000000 ] - [ -0.000403430000000, 0.000000000000000, -0.921094110000000 ]- # 8 (I) - [ -1.244490930000000, 0.000000000000000, -0.000397740000000 ] - [ 0.000000000000000, -1.257454300000000, 0.000000000000000 ] - [ -0.000403430000000, 0.000000000000000, -0.921094110000000 ]- # 9 (O) - [ -1.519959740000000, 0.000000000000000, -0.000616390000000 ] - [ 0.000000000000000, -1.618216610000000, 0.000000000000000 ] - [ -0.000572130000000, 0.000000000000000, -1.113401230000000 ]- # 10 (O) - [ -1.519959740000000, 0.000000000000000, -0.000616390000000 ] - 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