# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bf7fdd8d-8e6b-4b70-be5b-e51eb59219fe/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 Na5(InTe3)2 / Cmc2_1 (36) / materials id 505045](https://mdr.nims.go.jp/datasets/15af19d9-4ffa-4840-8d4d-0f5bac3ccba2) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"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: - 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symbol: Na # 9 coordinates: [ 0.914367250000000, 0.568804370000000, 0.088288730000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.085632750000000, 0.431195630000000, 0.588288730000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.431195630000000, 0.085632750000000, 0.088288730000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.568804370000000, 0.914367250000000, 0.588288730000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.159050300000000, 0.314089140000000, 0.411844920000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.840949700000000, 0.685910860000000, 0.911844920000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.685910860000000, 0.840949700000000, 0.411844920000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.314089140000000, 0.159050300000000, 0.911844920000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.178613280000000, 0.428130460000000, 0.000070340000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.821386720000000, 0.571869540000000, 0.500070340000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.571869540000000, 0.821386720000000, 0.000070340000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.428130460000000, 0.178613280000000, 0.500070340000000 ] mass: 22.989769 - symbol: In # 21 coordinates: [ 0.969941910000000, 0.030058090000000, 0.119136860000000 ] mass: 114.818000 - symbol: In # 22 coordinates: [ 0.030058090000000, 0.969941910000000, 0.619136860000000 ] mass: 114.818000 - symbol: In # 23 coordinates: [ 0.736363910000000, 0.263636090000000, 0.378357730000000 ] mass: 114.818000 - symbol: In # 24 coordinates: [ 0.263636090000000, 0.736363910000000, 0.878357730000000 ] mass: 114.818000 - symbol: In # 25 coordinates: [ 0.222057990000000, 0.777942010000000, 0.383938550000000 ] mass: 114.818000 - symbol: In # 26 coordinates: [ 0.777942010000000, 0.222057990000000, 0.883938550000000 ] mass: 114.818000 - symbol: In # 27 coordinates: [ 0.489253000000000, 0.510747000000000, 0.119977660000000 ] mass: 114.818000 - symbol: In # 28 coordinates: [ 0.510747000000000, 0.489253000000000, 0.619977660000000 ] mass: 114.818000 - symbol: Te # 29 coordinates: [ 0.774963490000000, 0.225036510000000, 0.005096480000000 ] mass: 127.600000 - symbol: Te # 30 coordinates: [ 0.225036510000000, 0.774963490000000, 0.505096480000000 ] mass: 127.600000 - symbol: Te # 31 coordinates: [ 0.884418000000000, 0.115582000000000, 0.307967010000000 ] mass: 127.600000 - symbol: Te # 32 coordinates: [ 0.115582000000000, 0.884418000000000, 0.807967010000000 ] mass: 127.600000 - symbol: Te # 33 coordinates: [ 0.637013570000000, 0.362986430000000, 0.190517800000000 ] mass: 127.600000 - symbol: Te # 34 coordinates: [ 0.362986430000000, 0.637013570000000, 0.690517800000000 ] mass: 127.600000 - symbol: Te # 35 coordinates: [ 0.974062650000000, 0.025937350000000, 0.997648220000000 ] mass: 127.600000 - symbol: Te # 36 coordinates: [ 0.025937350000000, 0.974062650000000, 0.497648220000000 ] mass: 127.600000 - symbol: Te # 37 coordinates: [ 0.864050640000000, 0.623210660000000, 0.360142460000000 ] mass: 127.600000 - symbol: Te # 38 coordinates: [ 0.135949360000000, 0.376789340000000, 0.860142460000000 ] mass: 127.600000 - symbol: Te # 39 coordinates: [ 0.376789340000000, 0.135949360000000, 0.360142460000000 ] mass: 127.600000 - symbol: Te # 40 coordinates: [ 0.623210660000000, 0.864050640000000, 0.860142460000000 ] mass: 127.600000 - symbol: Te # 41 coordinates: [ 0.131580520000000, 0.389862040000000, 0.140371840000000 ] mass: 127.600000 - symbol: Te # 42 coordinates: [ 0.868419480000000, 0.610137960000000, 0.640371840000000 ] mass: 127.600000 - symbol: Te # 43 coordinates: [ 0.610137960000000, 0.868419480000000, 0.140371840000000 ] mass: 127.600000 - symbol: Te # 44 coordinates: [ 0.389862040000000, 0.131580520000000, 0.640371840000000 ] mass: 127.600000 - symbol: Te # 45 coordinates: [ 0.547110900000000, 0.452889100000000, 0.005442430000000 ] mass: 127.600000 - symbol: Te # 46 coordinates: [ 0.452889100000000, 0.547110900000000, 0.505442430000000 ] mass: 127.600000 - symbol: Te # 47 coordinates: [ 0.379378140000000, 0.620621860000000, 0.323618940000000 ] mass: 127.600000 - symbol: Te # 48 coordinates: [ 0.620621860000000, 0.379378140000000, 0.823618940000000 ] mass: 127.600000 - 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