# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0864bda2-f142-4e39-8071-9a1cd0a4a3fe/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 KLiSi2O5 / P2_1 (4) / materials id 558102](https://mdr.nims.go.jp/datasets/e1d68f81-99df-4695-be03-f805a5195f0b) ## 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_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.002534490000000, 0.000000000000000, -0.006459890000000 ] # a - [ 0.000000000000000, 4.830912680000000, 0.000000000000000 ] # b - [ -0.495002450000000, 0.000000000000000, 8.196838450000000 ] # c points: - symbol: K # 1 coordinates: [ 0.970486830000000, 0.687790960000000, 0.812607130000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.029513170000000, 0.187790960000000, 0.187392870000000 ] mass: 39.098300 - symbol: Li # 3 coordinates: [ 0.870302610000000, 0.701985040000000, 0.405635720000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.129697390000000, 0.201985040000000, 0.594364280000000 ] mass: 6.941000 - symbol: Si # 5 coordinates: [ 0.631751680000000, 0.220119000000000, 0.563858760000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.441400810000000, 0.134141010000000, 0.893619300000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.558599190000000, 0.634141010000000, 0.106380700000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.368248320000000, 0.720119000000000, 0.436141240000000 ] mass: 28.085500 - symbol: O # 9 coordinates: [ 0.855761970000000, 0.349939160000000, 0.506220970000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.191392320000000, 0.193060840000000, 0.827403320000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.404356150000000, 0.396010330000000, 0.500992480000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.480646820000000, 0.802815180000000, 0.937798660000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.365703670000000, 0.707438470000000, 0.236080110000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.634296330000000, 0.207438470000000, 0.763919890000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.595643850000000, 0.896010330000000, 0.499007520000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.519353180000000, 0.302815180000000, 0.062201340000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.808607680000000, 0.693060840000000, 0.172596680000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.144238030000000, 0.849939160000000, 0.493779030000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.166607121812057, 0.000000000000000, 0.010061310099922 ] # a* - [ 0.000000000000000, 0.207000222574919, 0.000000000000000 ] # b* - [ 0.000131302292547, 0.000000000000000, 0.122006185806492 ] # c*unit_cell: lattice: - [ 6.002534490000000, 0.000000000000000, -0.006459890000000 ] # a - [ 0.000000000000000, 4.830912680000000, 0.000000000000000 ] # b - [ -0.495002450000000, 0.000000000000000, 8.196838450000000 ] # c points: - symbol: K # 1 coordinates: [ 0.970486830000000, 0.687790960000000, 0.812607130000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.029513170000000, 0.187790960000000, 0.187392870000000 ] mass: 39.098300 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.870302610000000, 0.701985040000000, 0.405635720000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.129697390000000, 0.201985040000000, 0.594364280000000 ] mass: 6.941000 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.631751680000000, 0.220119000000000, 0.563858760000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.441400810000000, 0.134141010000000, 0.893619300000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.558599190000000, 0.634141010000000, 0.106380700000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.368248320000000, 0.720119000000000, 0.436141240000000 ] mass: 28.085500 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.855761970000000, 0.349939160000000, 0.506220970000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.191392320000000, 0.193060840000000, 0.827403320000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.404356150000000, 0.396010330000000, 0.500992480000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.480646820000000, 0.802815180000000, 0.937798660000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.365703670000000, 0.707438470000000, 0.236080110000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.634296330000000, 0.207438470000000, 0.763919890000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.595643850000000, 0.896010330000000, 0.499007520000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.519353180000000, 0.302815180000000, 0.062201340000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.808607680000000, 0.693060840000000, 0.172596680000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.144238030000000, 0.849939160000000, 0.493779030000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 12.005068980000001, 0.000000000000000, -0.012919780000000 ] # a - [ 0.000000000000000, 9.661825360000000, 0.000000000000000 ] # b - [ -0.990004900000000, 0.000000000000000, 16.393676899999999 ] # c points: - symbol: K # 1 coordinates: [ 0.485243415000000, 0.343895480000000, 0.406303565000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.985243415000000, 0.343895480000000, 0.406303565000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.485243415000000, 0.843895480000000, 0.406303565000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.985243415000000, 0.843895480000000, 0.406303565000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.485243415000000, 0.343895480000000, 0.906303565000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.985243415000000, 0.343895480000000, 0.906303565000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.485243415000000, 0.843895480000000, 0.906303565000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.985243415000000, 0.843895480000000, 0.906303565000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.014756585000000, 0.093895480000000, 0.093696435000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.514756585000000, 0.093895480000000, 0.093696435000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.014756585000000, 0.593895480000000, 0.093696435000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.514756585000000, 0.593895480000000, 0.093696435000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.014756585000000, 0.093895480000000, 0.593696435000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.514756585000000, 0.093895480000000, 0.593696435000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.014756585000000, 0.593895480000000, 0.593696435000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.514756585000000, 0.593895480000000, 0.593696435000000 ] mass: 39.098300 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.435151305000000, 0.350992520000000, 0.202817860000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.935151305000000, 0.350992520000000, 0.202817860000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.435151305000000, 0.850992520000000, 0.202817860000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.935151305000000, 0.850992520000000, 0.202817860000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.435151305000000, 0.350992520000000, 0.702817860000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.935151305000000, 0.350992520000000, 0.702817860000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.435151305000000, 0.850992520000000, 0.702817860000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.935151305000000, 0.850992520000000, 0.702817860000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.064848695000000, 0.100992520000000, 0.297182140000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.564848695000000, 0.100992520000000, 0.297182140000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.064848695000000, 0.600992520000000, 0.297182140000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.564848695000000, 0.600992520000000, 0.297182140000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.064848695000000, 0.100992520000000, 0.797182140000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.564848695000000, 0.100992520000000, 0.797182140000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.064848695000000, 0.600992520000000, 0.797182140000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.564848695000000, 0.600992520000000, 0.797182140000000 ] mass: 6.941000 reduced_to: 25 - symbol: Si # 33 coordinates: [ 0.315875840000000, 0.110059500000000, 0.281929380000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.815875840000000, 0.110059500000000, 0.281929380000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.315875840000000, 0.610059500000000, 0.281929380000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.815875840000000, 0.610059500000000, 0.281929380000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.315875840000000, 0.110059500000000, 0.781929380000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.815875840000000, 0.110059500000000, 0.781929380000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.315875840000000, 0.610059500000000, 0.781929380000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.815875840000000, 0.610059500000000, 0.781929380000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 41 coordinates: [ 0.220700405000000, 0.067070505000000, 0.446809650000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.720700405000000, 0.067070505000000, 0.446809650000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.220700405000000, 0.567070505000000, 0.446809650000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.720700405000000, 0.567070505000000, 0.446809650000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.220700405000000, 0.067070505000000, 0.946809650000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 46 coordinates: [ 0.720700405000000, 0.067070505000000, 0.946809650000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 47 coordinates: [ 0.220700405000000, 0.567070505000000, 0.946809650000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 48 coordinates: [ 0.720700405000000, 0.567070505000000, 0.946809650000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 49 coordinates: [ 0.279299595000000, 0.317070505000000, 0.053190350000000 ] mass: 28.085500 reduced_to: 49 - 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symbol: O # 131 coordinates: [ 0.404303840000000, 0.846530420000000, 0.086298340000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 132 coordinates: [ 0.904303840000000, 0.846530420000000, 0.086298340000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 133 coordinates: [ 0.404303840000000, 0.346530420000000, 0.586298340000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 134 coordinates: [ 0.904303840000000, 0.346530420000000, 0.586298340000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 135 coordinates: [ 0.404303840000000, 0.846530420000000, 0.586298340000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 136 coordinates: [ 0.904303840000000, 0.846530420000000, 0.586298340000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 137 coordinates: [ 0.072119015000000, 0.424969580000000, 0.246889515000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 138 coordinates: [ 0.572119015000000, 0.424969580000000, 0.246889515000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 139 coordinates: [ 0.072119015000000, 0.924969580000000, 0.246889515000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 140 coordinates: [ 0.572119015000000, 0.924969580000000, 0.246889515000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 141 coordinates: [ 0.072119015000000, 0.424969580000000, 0.746889515000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 142 coordinates: [ 0.572119015000000, 0.424969580000000, 0.746889515000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 143 coordinates: [ 0.072119015000000, 0.924969580000000, 0.746889515000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 144 coordinates: [ 0.572119015000000, 0.924969580000000, 0.746889515000000 ] mass: 15.999400 reduced_to: 137born_effective_charge:- # 1 (K) - [ 1.271747170000000, 0.026243890000000, -0.026040890000000 ] - [ 0.013075760000000, 1.241915800000000, 0.033992440000000 ] - [ -0.000130370000000, 0.012900840000000, 1.144855390000000 ]- # 2 (K) - [ 1.271747170000000, -0.026243890000000, -0.026040890000000 ] - [ -0.013075760000000, 1.241915800000000, -0.033992440000000 ] - [ -0.000130370000000, -0.012900840000000, 1.144855390000000 ]- # 3 (Li) - 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[ 0.167272560000000, 3.181563250000000, 0.082879440000000 ] - [ 0.035258560000000, -0.033051970000000, 3.026591880000000 ]- # 9 (O) - [ -1.864314620000000, -0.179287320000000, 0.107119320000000 ] - [ -0.105182190000000, -1.472085670000000, 0.120582550000000 ] - [ 0.126976590000000, 0.129893240000000, -1.348218820000000 ]- # 10 (O) - [ -1.783328760000000, 0.116234170000000, -0.217236600000000 ] - [ 0.046879220000000, -1.374755860000000, -0.007389060000000 ] - [ -0.171977330000000, 0.056654220000000, -1.525853200000000 ]- # 11 (O) - [ -1.593798370000000, 0.382765950000000, -0.125931940000000 ] - [ 0.520744770000000, -2.262717220000000, 0.488334200000000 ] - [ -0.259347110000000, 0.554186050000000, -1.266180340000000 ]- # 12 (O) - [ -1.089220770000000, 0.217363220000000, -0.215488930000000 ] - [ 0.307512730000000, -2.271892290000000, 0.699055650000000 ] - [ -0.247141180000000, 0.704329520000000, -1.748947810000000 ]- # 13 (O) - [ -1.523110490000000, 0.152705450000000, 0.486457620000000 ] - 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