# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2ba4acc2-6e41-4819-a61f-8da1c42a6387/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 Li2B2Se5 / C2/c (15) / materials id 30100](https://mdr.nims.go.jp/datasets/0caf264b-005f-4705-8daa-3e969a512b17) ## 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: "C2/c" number: 15 Hall\_symbol: "-C 2yc" primitive\_matrix: - \[ 0.500000000000000, 0.500000000000000, 0.000000000000000 \] - \[ -0.500000000000000, 0.500000000000000, 0.000000000000000 \] - \[ 0.000000000000000, 0.000000000000000, 1.000000000000000 \] supercell\_matrix: - \[ 1, 0, 0 \] - \[ 0, 3, 0 \] - \[ 0, 0, 1 \] primitive\_cell: lattice: - \[ 5.306622690000000, -2.621372945000000, 0.005267625000000 \] # a - \[ 5.306622690000000, 2.621372945000000, 0.005267625000000 \] # b - \[ 4.264073890000000, 0.000000000000000, 11.664391820000001 \] # c points: - symbol: Li # 1 coordinates: \[ 0.887447350000000, 0.855386170000000, 0.433470650000000 \] mass: 6.941000 - symbol: Li # 2 coordinates: \[ 0.144613830000000, 0.112552650000000, 0.066529350000000 \] mass: 6.941000 - symbol: Li # 3 coordinates: \[ 0.112552650000000, 0.144613830000000, 0.566529350000000 \] mass: 6.941000 - symbol: Li # 4 coordinates: \[ 0.855386170000000, 0.887447350000000, 0.933470650000000 \] mass: 6.941000 - symbol: B # 5 coordinates: \[ 0.411803870000000, 0.307849590000000, 0.206690760000000 \] mass: 10.811000 - symbol: B # 6 coordinates: \[ 0.692150410000000, 0.588196130000000, 0.293309240000000 \] mass: 10.811000 - symbol: B # 7 coordinates: \[ 0.588196130000000, 0.692150410000000, 0.793309240000000 \] mass: 10.811000 - symbol: B # 8 coordinates: \[ 0.307849590000000, 0.411803870000000, 0.706690760000000 \] mass: 10.811000 - symbol: Se # 9 coordinates: \[ 0.241739220000000, 0.758260780000000, 0.750000000000000 \] mass: 78.960000 - symbol: Se # 10 coordinates: \[ 0.758260780000000, 0.241739220000000, 0.250000000000000 \] mass: 78.960000 - symbol: Se # 11 coordinates: \[ 0.076955760000000, 0.428230960000000, 0.340901080000000 \] mass: 78.960000 - symbol: Se # 12 coordinates: \[ 0.571769040000000, 0.923044240000000, 0.159098920000000 \] mass: 78.960000 - symbol: Se # 13 coordinates: \[ 0.923044240000000, 0.571769040000000, 0.659098920000000 \] mass: 78.960000 - symbol: Se # 14 coordinates: \[ 0.428230960000000, 0.076955760000000, 0.840901080000000 \] mass: 78.960000 - symbol: Se # 15 coordinates: \[ 0.265691940000000, 0.603661940000000, 0.060663570000000 \] mass: 78.960000 - symbol: Se # 16 coordinates: \[ 0.396338060000000, 0.734308060000000, 0.439336430000000 \] mass: 78.960000 - symbol: Se # 17 coordinates: \[ 0.734308060000000, 0.396338060000000, 0.939336430000000 \] mass: 78.960000 - symbol: Se # 18 coordinates: \[ 0.603661940000000, 0.265691940000000, 0.560663570000000 \] mass: 78.960000 reciprocal\_lattice: # without 2pi - \[ 0.094256089702990, -0.190739742299431, -0.034456569813343 \] # a\* - \[ 0.094256089702990, 0.190739742299431, -0.034456569813343 \] # b\* - \[ -0.000085131868371, 0.000000000000000, 0.085762123222051 \] # c\* unit\_cell: lattice: - \[ 10.613245380000000, 0.000000000000000, 0.010535250000000 \] # a - \[ 0.000000000000000, 5.242745890000000, 0.000000000000000 \] # b - \[ 4.264073890000000, 0.000000000000000, 11.664391820000001 \] # c points: - symbol: Li # 1 coordinates: \[ 0.371416760000000, 0.483969410000000, 0.433470650000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 2 coordinates: \[ 0.628583240000000, 0.483969410000000, 0.066529350000000 \] mass: 6.941000 reduced\_to: 2 - symbol: Li # 3 coordinates: \[ 0.628583240000000, 0.516030590000000, 0.566529350000000 \] mass: 6.941000 reduced\_to: 3 - symbol: Li # 4 coordinates: \[ 0.371416760000000, 0.516030590000000, 0.933470650000000 \] mass: 6.941000 reduced\_to: 4 - symbol: Li # 5 coordinates: \[ 0.871416760000000, 0.983969410000000, 0.433470650000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 6 coordinates: \[ 0.128583240000000, 0.983969410000000, 0.066529350000000 \] mass: 6.941000 reduced\_to: 2 - symbol: Li # 7 coordinates: \[ 0.128583240000000, 0.016030590000000, 0.566529350000000 \] mass: 6.941000 reduced\_to: 3 - symbol: Li # 8 coordinates: \[ 0.871416760000000, 0.016030590000000, 0.933470650000000 \] mass: 6.941000 reduced\_to: 4 - symbol: B # 9 coordinates: \[ 0.359826730000000, 0.948022860000000, 0.206690760000000 \] mass: 10.811000 reduced\_to: 9 - symbol: B # 10 coordinates: \[ 0.140173270000000, 0.448022860000000, 0.293309240000000 \] mass: 10.811000 reduced\_to: 10 - symbol: B # 11 coordinates: \[ 0.640173270000000, 0.051977140000000, 0.793309240000000 \] mass: 10.811000 reduced\_to: 11 - symbol: B # 12 coordinates: \[ 0.859826730000000, 0.551977140000000, 0.706690760000000 \] mass: 10.811000 reduced\_to: 12 - symbol: B # 13 coordinates: \[ 0.859826730000000, 0.448022860000000, 0.206690760000000 \] mass: 10.811000 reduced\_to: 9 - symbol: B # 14 coordinates: \[ 0.640173270000000, 0.948022860000000, 0.293309240000000 \] mass: 10.811000 reduced\_to: 10 - symbol: B # 15 coordinates: \[ 0.140173270000000, 0.551977140000000, 0.793309240000000 \] mass: 10.811000 reduced\_to: 11 - symbol: B # 16 coordinates: \[ 0.359826730000000, 0.051977140000000, 0.706690760000000 \] mass: 10.811000 reduced\_to: 12 - symbol: Se # 17 coordinates: \[ 0.500000000000000, 0.258260780000000, 0.750000000000000 \] mass: 78.960000 reduced\_to: 17 - symbol: Se # 18 coordinates: \[ 0.500000000000000, 0.741739220000000, 0.250000000000000 \] mass: 78.960000 reduced\_to: 18 - symbol: Se # 19 coordinates: \[ 0.252593360000000, 0.175637600000000, 0.340901080000000 \] mass: 78.960000 reduced\_to: 19 - symbol: Se # 20 coordinates: \[ 0.247406640000000, 0.675637600000000, 0.159098920000000 \] mass: 78.960000 reduced\_to: 20 - symbol: Se # 21 coordinates: \[ 0.747406640000000, 0.824362400000000, 0.659098920000000 \] mass: 78.960000 reduced\_to: 21 - symbol: Se # 22 coordinates: \[ 0.752593360000000, 0.324362400000000, 0.840901080000000 \] mass: 78.960000 reduced\_to: 22 - symbol: Se # 23 coordinates: \[ 0.434676940000000, 0.168985000000000, 0.060663570000000 \] mass: 78.960000 reduced\_to: 23 - symbol: Se # 24 coordinates: \[ 0.065323060000000, 0.668985000000000, 0.439336430000000 \] mass: 78.960000 reduced\_to: 24 - symbol: Se # 25 coordinates: \[ 0.565323060000000, 0.831015000000000, 0.939336430000000 \] mass: 78.960000 reduced\_to: 25 - symbol: Se # 26 coordinates: \[ 0.934676940000000, 0.331015000000000, 0.560663570000000 \] mass: 78.960000 reduced\_to: 26 - symbol: Se # 27 coordinates: \[ 0.000000000000000, 0.758260780000000, 0.750000000000000 \] mass: 78.960000 reduced\_to: 17 - symbol: Se # 28 coordinates: \[ 0.000000000000000, 0.241739220000000, 0.250000000000000 \] mass: 78.960000 reduced\_to: 18 - symbol: Se # 29 coordinates: \[ 0.752593360000000, 0.675637600000000, 0.340901080000000 \] mass: 78.960000 reduced\_to: 19 - symbol: Se # 30 coordinates: \[ 0.747406640000000, 0.175637600000000, 0.159098920000000 \] mass: 78.960000 reduced\_to: 20 - symbol: Se # 31 coordinates: \[ 0.247406640000000, 0.324362400000000, 0.659098920000000 \] mass: 78.960000 reduced\_to: 21 - symbol: Se # 32 coordinates: \[ 0.252593360000000, 0.824362400000000, 0.840901080000000 \] mass: 78.960000 reduced\_to: 22 - symbol: Se # 33 coordinates: \[ 0.934676940000000, 0.668985000000000, 0.060663570000000 \] mass: 78.960000 reduced\_to: 23 - symbol: Se # 34 coordinates: \[ 0.565323060000000, 0.168985000000000, 0.439336430000000 \] mass: 78.960000 reduced\_to: 24 - symbol: Se # 35 coordinates: \[ 0.065323060000000, 0.331015000000000, 0.939336430000000 \] mass: 78.960000 reduced\_to: 25 - symbol: Se # 36 coordinates: \[ 0.434676940000000, 0.831015000000000, 0.560663570000000 \] mass: 78.960000 reduced\_to: 26 supercell: lattice: - \[ 10.613245380000000, 0.000000000000000, 0.010535250000000 \] # a - \[ 0.000000000000000, 15.728237670000000, 0.000000000000000 \] # b - \[ 4.264073890000000, 0.000000000000000, 11.664391820000001 \] # c points: - symbol: Li # 1 coordinates: \[ 0.371416760000000, 0.161323136666667, 0.433470650000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 2 coordinates: \[ 0.371416760000000, 0.494656470000000, 0.433470650000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 3 coordinates: \[ 0.371416760000000, 0.827989803333333, 0.433470650000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 4 coordinates: \[ 0.628583240000000, 0.161323136666667, 0.066529350000000 \] mass: 6.941000 reduced\_to: 4 - symbol: Li # 5 coordinates: \[ 0.628583240000000, 0.494656470000000, 0.066529350000000 \] mass: 6.941000 reduced\_to: 4 - symbol: Li # 6 coordinates: \[ 0.628583240000000, 0.827989803333333, 0.066529350000000 \] mass: 6.941000 reduced\_to: 4 - symbol: Li # 7 coordinates: \[ 0.628583240000000, 0.172010196666667, 0.566529350000000 \] mass: 6.941000 reduced\_to: 7 - symbol: Li # 8 coordinates: \[ 0.628583240000000, 0.505343530000000, 0.566529350000000 \] mass: 6.941000 reduced\_to: 7 - symbol: Li # 9 coordinates: \[ 0.628583240000000, 0.838676863333333, 0.566529350000000 \] mass: 6.941000 reduced\_to: 7 - symbol: Li # 10 coordinates: \[ 0.371416760000000, 0.172010196666667, 0.933470650000000 \] mass: 6.941000 reduced\_to: 10 - symbol: Li # 11 coordinates: \[ 0.371416760000000, 0.505343530000000, 0.933470650000000 \] mass: 6.941000 reduced\_to: 10 - symbol: Li # 12 coordinates: \[ 0.371416760000000, 0.838676863333333, 0.933470650000000 \] mass: 6.941000 reduced\_to: 10 - symbol: Li # 13 coordinates: \[ 0.871416760000000, 0.327989803333333, 0.433470650000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 14 coordinates: \[ 0.871416760000000, 0.661323136666667, 0.433470650000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 15 coordinates: \[ 0.871416760000000, 0.994656470000000, 0.433470650000000 \] mass: 6.941000 reduced\_to: 1 - symbol: Li # 16 coordinates: \[ 0.128583240000000, 0.327989803333333, 0.066529350000000 \] mass: 6.941000 reduced\_to: 4 - symbol: Li # 17 coordinates: \[ 0.128583240000000, 0.661323136666667, 0.066529350000000 \] mass: 6.941000 reduced\_to: 4 - symbol: Li # 18 coordinates: \[ 0.128583240000000, 0.994656470000000, 0.066529350000000 \] mass: 6.941000 reduced\_to: 4 - symbol: Li # 19 coordinates: \[ 0.128583240000000, 0.005343530000000, 0.566529350000000 \] mass: 6.941000 reduced\_to: 7 - symbol: Li # 20 coordinates: \[ 0.128583240000000, 0.338676863333333, 0.566529350000000 \] mass: 6.941000 reduced\_to: 7 - symbol: Li # 21 coordinates: \[ 0.128583240000000, 0.672010196666667, 0.566529350000000 \] mass: 6.941000 reduced\_to: 7 - symbol: Li # 22 coordinates: \[ 0.871416760000000, 0.005343530000000, 0.933470650000000 \] mass: 6.941000 reduced\_to: 10 - symbol: Li # 23 coordinates: \[ 0.871416760000000, 0.338676863333333, 0.933470650000000 \] mass: 6.941000 reduced\_to: 10 - symbol: Li # 24 coordinates: \[ 0.871416760000000, 0.672010196666667, 0.933470650000000 \] mass: 6.941000 reduced\_to: 10 - symbol: B # 25 coordinates: \[ 0.359826730000000, 0.316007620000000, 0.206690760000000 \] mass: 10.811000 reduced\_to: 25 - symbol: B # 26 coordinates: \[ 0.359826730000000, 0.649340953333333, 0.206690760000000 \] mass: 10.811000 reduced\_to: 25 - symbol: B # 27 coordinates: \[ 0.359826730000000, 0.982674286666667, 0.206690760000000 \] mass: 10.811000 reduced\_to: 25 - symbol: B # 28 coordinates: \[ 0.140173270000000, 0.149340953333333, 0.293309240000000 \] mass: 10.811000 reduced\_to: 28 - 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symbol: B # 47 coordinates: \[ 0.359826730000000, 0.350659046666667, 0.706690760000000 \] mass: 10.811000 reduced\_to: 34 - symbol: B # 48 coordinates: \[ 0.359826730000000, 0.683992380000000, 0.706690760000000 \] mass: 10.811000 reduced\_to: 34 - symbol: Se # 49 coordinates: \[ 0.500000000000000, 0.086086926666667, 0.750000000000000 \] mass: 78.960000 reduced\_to: 49 - symbol: Se # 50 coordinates: \[ 0.500000000000000, 0.419420260000000, 0.750000000000000 \] mass: 78.960000 reduced\_to: 49 - symbol: Se # 51 coordinates: \[ 0.500000000000000, 0.752753593333333, 0.750000000000000 \] mass: 78.960000 reduced\_to: 49 - symbol: Se # 52 coordinates: \[ 0.500000000000000, 0.247246406666667, 0.250000000000000 \] mass: 78.960000 reduced\_to: 52 - symbol: Se # 53 coordinates: \[ 0.500000000000000, 0.580579740000000, 0.250000000000000 \] mass: 78.960000 reduced\_to: 52 - symbol: Se # 54 coordinates: \[ 0.500000000000000, 0.913913073333333, 0.250000000000000 \] mass: 78.960000 reduced\_to: 52 - symbol: Se # 55 coordinates: \[ 0.252593360000000, 0.058545866666667, 0.340901080000000 \] mass: 78.960000 reduced\_to: 55 - symbol: Se # 56 coordinates: \[ 0.252593360000000, 0.391879200000000, 0.340901080000000 \] mass: 78.960000 reduced\_to: 55 - symbol: Se # 57 coordinates: \[ 0.252593360000000, 0.725212533333333, 0.340901080000000 \] mass: 78.960000 reduced\_to: 55 - symbol: Se # 58 coordinates: \[ 0.247406640000000, 0.225212533333333, 0.159098920000000 \] mass: 78.960000 reduced\_to: 58 - symbol: Se # 59 coordinates: \[ 0.247406640000000, 0.558545866666667, 0.159098920000000 \] mass: 78.960000 reduced\_to: 58 - symbol: Se # 60 coordinates: \[ 0.247406640000000, 0.891879200000000, 0.159098920000000 \] mass: 78.960000 reduced\_to: 58 - symbol: Se # 61 coordinates: \[ 0.747406640000000, 0.274787466666667, 0.659098920000000 \] mass: 78.960000 reduced\_to: 61 - symbol: Se # 62 coordinates: \[ 0.747406640000000, 0.608120800000000, 0.659098920000000 \] mass: 78.960000 reduced\_to: 61 - symbol: Se # 63 coordinates: \[ 0.747406640000000, 0.941454133333333, 0.659098920000000 \] mass: 78.960000 reduced\_to: 61 - 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symbol: Se # 80 coordinates: \[ 0.000000000000000, 0.586086926666667, 0.750000000000000 \] mass: 78.960000 reduced\_to: 49 - symbol: Se # 81 coordinates: \[ 0.000000000000000, 0.919420260000000, 0.750000000000000 \] mass: 78.960000 reduced\_to: 49 - symbol: Se # 82 coordinates: \[ 0.000000000000000, 0.080579740000000, 0.250000000000000 \] mass: 78.960000 reduced\_to: 52 - symbol: Se # 83 coordinates: \[ 0.000000000000000, 0.413913073333333, 0.250000000000000 \] mass: 78.960000 reduced\_to: 52 - symbol: Se # 84 coordinates: \[ 0.000000000000000, 0.747246406666667, 0.250000000000000 \] mass: 78.960000 reduced\_to: 52 - symbol: Se # 85 coordinates: \[ 0.752593360000000, 0.225212533333333, 0.340901080000000 \] mass: 78.960000 reduced\_to: 55 - symbol: Se # 86 coordinates: \[ 0.752593360000000, 0.558545866666667, 0.340901080000000 \] mass: 78.960000 reduced\_to: 55 - symbol: Se # 87 coordinates: \[ 0.752593360000000, 0.891879200000000, 0.340901080000000 \] mass: 78.960000 reduced\_to: 55 - 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