# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c9bbfa92-7312-41dc-8e70-6ec8dff3efa9/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 Li3ScCl6 / C2 (5) / materials id 686004](https://mdr.nims.go.jp/datasets/b0eeb02e-20fa-47c3-b8ae-6aa1086bd497) ## 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" number: 5 Hall_symbol: "C 2y"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.139914780000000, -5.419549345000000, 0.006407545000000 ] # a - [ 3.139914780000000, 5.419549345000000, 0.006407545000000 ] # b - [ -2.180085220000000, 0.000000000000000, 23.763878750000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.830231000000000, 0.918560960000000, 0.624899750000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.081439040000000, 0.169769000000000, 0.375100250000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.336403390000000, 0.417861890000000, 0.124886620000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.167024170000000, 0.581552090000000, 0.624997960000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.582138110000000, 0.663596610000000, 0.875113380000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.209989080000000, 0.289093060000000, 0.750061210000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.418447910000000, 0.832975830000000, 0.375002040000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.625370050000000, 0.374629950000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.460319720000000, 0.539680280000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.662589330000000, 0.080836950000000, 0.124993920000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.710906940000000, 0.790010920000000, 0.249938790000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.919163050000000, 0.337410670000000, 0.875006080000000 ] mass: 6.941000 - symbol: Sc # 13 coordinates: [ 0.500435650000000, 0.248199450000000, 0.625060750000000 ] mass: 44.955912 - symbol: Sc # 14 coordinates: [ 0.751800550000000, 0.499564350000000, 0.374939250000000 ] mass: 44.955912 - symbol: Sc # 15 coordinates: [ 0.002938240000000, 0.750891620000000, 0.124877060000000 ] mass: 44.955912 - symbol: Sc # 16 coordinates: [ 0.249108380000000, 0.997061760000000, 0.875122940000000 ] mass: 44.955912 - symbol: Cl # 17 coordinates: [ 0.507801400000000, 0.583260020000000, 0.685823910000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.544580870000000, 0.303455810000000, 0.814915740000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.758805330000000, 0.834128990000000, 0.435877620000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.913204880000000, 0.994077640000000, 0.815939680000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.798111030000000, 0.560478490000000, 0.566557900000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.005922360000000, 0.086795120000000, 0.184060320000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.165871010000000, 0.241194670000000, 0.564122380000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.852216160000000, 0.270951540000000, 0.682682650000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.049657450000000, 0.812840790000000, 0.316597820000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.187159210000000, 0.950342550000000, 0.683402180000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.280742210000000, 0.344281030000000, 0.935858840000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.416739980000000, 0.492198600000000, 0.314176090000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.103369790000000, 0.522328150000000, 0.432611930000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.233948510000000, 0.649252890000000, 0.817450940000000 ] mass: 35.453000 - symbol: Cl # 31 coordinates: [ 0.312207050000000, 0.063929210000000, 0.067783500000000 ] mass: 35.453000 - symbol: Cl # 32 coordinates: [ 0.439521510000000, 0.201888970000000, 0.433442100000000 ] mass: 35.453000 - symbol: Cl # 33 coordinates: [ 0.655718970000000, 0.719257790000000, 0.064141160000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.350747110000000, 0.766051490000000, 0.182549060000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.477671850000000, 0.896630210000000, 0.567388070000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.696544190000000, 0.455419130000000, 0.185084260000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.601119530000000, 0.032084270000000, 0.934213480000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.729048460000000, 0.147783840000000, 0.317317350000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.936070790000000, 0.687792950000000, 0.932216500000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.967915730000000, 0.398880470000000, 0.065786520000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.159210184782751, -0.092258593504881, 0.014605855145526 ] # a* - [ 0.159210184782751, 0.092258593504881, 0.014605855145526 ] # b* - [ -0.000085856895180, 0.000000000000000, 0.042072796077189 ] # c*unit_cell: lattice: - [ 6.279829560000000, 0.000000000000000, 0.012815090000000 ] # a - [ 0.000000000000000, 10.839098690000000, 0.000000000000000 ] # b - [ -2.180085220000000, 0.000000000000000, 23.763878750000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.874395980000000, 0.044164980000000, 0.624899750000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.625604020000000, 0.544164980000000, 0.375100250000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.377132640000000, 0.040729250000000, 0.124886620000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.874288130000000, 0.707263960000000, 0.624997960000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.622867360000000, 0.040729250000000, 0.875113380000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.749541070000000, 0.539551990000000, 0.750061210000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.625711870000000, 0.207263960000000, 0.375002040000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.874629950000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.039680280000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.371713140000000, 0.709123810000000, 0.124993920000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.750458930000000, 0.039551990000000, 0.249938790000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.628286860000000, 0.709123810000000, 0.875006080000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.374395980000000, 0.544164980000000, 0.624899750000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.125604020000000, 0.044164980000000, 0.375100250000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.877132640000000, 0.540729250000000, 0.124886620000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.374288130000000, 0.207263960000000, 0.624997960000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.122867360000000, 0.540729250000000, 0.875113380000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.249541070000000, 0.039551990000000, 0.750061210000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 19 coordinates: [ 0.125711870000000, 0.707263960000000, 0.375002040000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.000000000000000, 0.374629950000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.539680280000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - 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symbol: Cl # 76 coordinates: [ 0.075981660000000, 0.379437470000000, 0.185084260000000 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 77 coordinates: [ 0.816601900000000, 0.215482370000000, 0.934213480000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 78 coordinates: [ 0.938416150000000, 0.209367690000000, 0.317317350000000 ] mass: 35.453000 reduced_to: 54 - symbol: Cl # 79 coordinates: [ 0.311931870000000, 0.375861080000000, 0.932216500000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 80 coordinates: [ 0.183398100000000, 0.215482370000000, 0.065786520000000 ] mass: 35.453000 reduced_to: 56supercell: lattice: - [ 6.279829560000000, 0.000000000000000, 0.012815090000000 ] # a - [ 0.000000000000000, 10.839098690000000, 0.000000000000000 ] # b - [ -2.180085220000000, 0.000000000000000, 23.763878750000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.874395980000000, 0.044164980000000, 0.624899750000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.625604020000000, 0.544164980000000, 0.375100250000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.377132640000000, 0.040729250000000, 0.124886620000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.874288130000000, 0.707263960000000, 0.624997960000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.622867360000000, 0.040729250000000, 0.875113380000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.749541070000000, 0.539551990000000, 0.750061210000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.625711870000000, 0.207263960000000, 0.375002040000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.874629950000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.039680280000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.371713140000000, 0.709123810000000, 0.124993920000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.750458930000000, 0.039551990000000, 0.249938790000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.628286860000000, 0.709123810000000, 0.875006080000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.374395980000000, 0.544164980000000, 0.624899750000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.125604020000000, 0.044164980000000, 0.375100250000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.877132640000000, 0.540729250000000, 0.124886620000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.374288130000000, 0.207263960000000, 0.624997960000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.122867360000000, 0.540729250000000, 0.875113380000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.249541070000000, 0.039551990000000, 0.750061210000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 19 coordinates: [ 0.125711870000000, 0.707263960000000, 0.375002040000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.000000000000000, 0.374629950000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.539680280000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 22 coordinates: [ 0.871713140000000, 0.209123810000000, 0.124993920000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 23 coordinates: [ 0.250458930000000, 0.539551990000000, 0.249938790000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 24 coordinates: [ 0.128286860000000, 0.209123810000000, 0.875006080000000 ] mass: 6.941000 reduced_to: 12 - symbol: Sc # 25 coordinates: [ 0.374317550000000, 0.873881900000000, 0.625060750000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 26 coordinates: [ 0.625682450000000, 0.873881900000000, 0.374939250000000 ] mass: 44.955912 reduced_to: 26 - symbol: Sc # 27 coordinates: [ 0.876914930000000, 0.873976690000000, 0.124877060000000 ] mass: 44.955912 reduced_to: 27 - symbol: Sc # 28 coordinates: [ 0.123085070000000, 0.873976690000000, 0.875122940000000 ] mass: 44.955912 reduced_to: 28 - symbol: Sc # 29 coordinates: [ 0.874317550000000, 0.373881900000000, 0.625060750000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 30 coordinates: [ 0.125682450000000, 0.373881900000000, 0.374939250000000 ] mass: 44.955912 reduced_to: 26 - symbol: Sc # 31 coordinates: [ 0.376914930000000, 0.373976690000000, 0.124877060000000 ] mass: 44.955912 reduced_to: 27 - symbol: Sc # 32 coordinates: [ 0.623085070000000, 0.373976690000000, 0.875122940000000 ] mass: 44.955912 reduced_to: 28 - symbol: Cl # 33 coordinates: [ 0.545530710000000, 0.037729310000000, 0.685823910000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.424018340000000, 0.879437470000000, 0.814915740000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.796467160000000, 0.037661830000000, 0.435877620000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.953641260000000, 0.040436380000000, 0.815939680000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.679294760000000, 0.881183730000000, 0.566557900000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.546358740000000, 0.540436380000000, 0.184060320000000 ] mass: 35.453000 reduced_to: 38 - 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