# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6e6bc1f3-c6f4-48f0-ab96-9e69a677abdc/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 GaTe / C2/m (12) / materials id 542812](https://mdr.nims.go.jp/datasets/e943e0f4-baae-4089-875a-4422ff9df3c6) ## 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: "C2/m" number: 12 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, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.590364895000000, -2.048697620000000, 0.129445690000000 ] # a - [ 8.590364895000000, 2.048697620000000, 0.129445690000000 ] # b - [ -2.741733240000000, 0.000000000000000, 10.094416799999999 ] # c points: - symbol: Ga # 1 coordinates: [ 0.137099430000000, 0.137099430000000, 0.919091700000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.862900570000000, 0.862900570000000, 0.080908300000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.241647160000000, 0.241647160000000, 0.801082310000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.758352840000000, 0.758352840000000, 0.198917690000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.563562240000000, 0.563562240000000, 0.583176540000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.436437760000000, 0.436437760000000, 0.416823460000000 ] mass: 69.723000 - symbol: Te # 7 coordinates: [ 0.157655220000000, 0.157655220000000, 0.551382380000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.842344780000000, 0.842344780000000, 0.448617620000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.156604760000000, 0.156604760000000, 0.177601870000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.843395240000000, 0.843395240000000, 0.822398130000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.539064030000000, 0.539064030000000, 0.827469920000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.460935970000000, 0.460935970000000, 0.172530080000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.057967496159002, -0.244057490533913, 0.015744486700679 ] # a* - [ 0.057967496159002, 0.244057490533913, 0.015744486700679 ] # b* - [ -0.001486691640843, 0.000000000000000, 0.098660864499935 ] # c*unit_cell: lattice: - [ 17.180729790000001, 0.000000000000000, 0.258891380000000 ] # a - [ 0.000000000000000, 4.097395240000000, 0.000000000000000 ] # b - [ -2.741733240000000, 0.000000000000000, 10.094416799999999 ] # c points: - symbol: Ga # 1 coordinates: [ 0.637099430000000, 0.500000000000000, 0.919091700000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.862900570000000, 0.000000000000000, 0.080908300000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.741647160000000, 0.500000000000000, 0.801082310000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.758352840000000, 0.000000000000000, 0.198917690000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.563562240000000, 0.000000000000000, 0.583176540000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.936437760000000, 0.500000000000000, 0.416823460000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.137099430000000, 0.000000000000000, 0.919091700000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 8 coordinates: [ 0.362900570000000, 0.500000000000000, 0.080908300000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 9 coordinates: [ 0.241647160000000, 0.000000000000000, 0.801082310000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 10 coordinates: [ 0.258352840000000, 0.500000000000000, 0.198917690000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 11 coordinates: [ 0.063562240000000, 0.500000000000000, 0.583176540000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 12 coordinates: [ 0.436437760000000, 0.000000000000000, 0.416823460000000 ] mass: 69.723000 reduced_to: 6 - symbol: Te # 13 coordinates: [ 0.657655220000000, 0.500000000000000, 0.551382380000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.842344780000000, 0.000000000000000, 0.448617620000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.656604760000000, 0.500000000000000, 0.177601870000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.843395240000000, 0.000000000000000, 0.822398130000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.539064030000000, 0.000000000000000, 0.827469920000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.960935970000000, 0.500000000000000, 0.172530080000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.157655220000000, 0.000000000000000, 0.551382380000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 20 coordinates: [ 0.342344780000000, 0.500000000000000, 0.448617620000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 21 coordinates: [ 0.156604760000000, 0.000000000000000, 0.177601870000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 22 coordinates: [ 0.343395240000000, 0.500000000000000, 0.822398130000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 23 coordinates: [ 0.039064030000000, 0.500000000000000, 0.827469920000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 24 coordinates: [ 0.460935970000000, 0.000000000000000, 0.172530080000000 ] mass: 127.600000 reduced_to: 18supercell: lattice: - [ 17.180729790000001, 0.000000000000000, 0.258891380000000 ] # a - [ 0.000000000000000, 12.292185719999999, 0.000000000000000 ] # b - [ -5.483466480000000, 0.000000000000000, 20.188833599999999 ] # c points: - symbol: Ga # 1 coordinates: [ 0.637099430000000, 0.166666666666667, 0.459545850000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.637099430000000, 0.500000000000000, 0.459545850000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.637099430000000, 0.833333333333333, 0.459545850000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.637099430000000, 0.166666666666667, 0.959545850000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.637099430000000, 0.500000000000000, 0.959545850000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.637099430000000, 0.833333333333333, 0.959545850000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 7 coordinates: [ 0.862900570000000, 0.000000000000000, 0.040454150000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.862900570000000, 0.333333333333333, 0.040454150000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 9 coordinates: [ 0.862900570000000, 0.666666666666667, 0.040454150000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 10 coordinates: [ 0.862900570000000, 0.000000000000000, 0.540454150000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 11 coordinates: [ 0.862900570000000, 0.333333333333333, 0.540454150000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 12 coordinates: [ 0.862900570000000, 0.666666666666667, 0.540454150000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 13 coordinates: [ 0.741647160000000, 0.166666666666667, 0.400541155000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.741647160000000, 0.500000000000000, 0.400541155000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.741647160000000, 0.833333333333333, 0.400541155000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.741647160000000, 0.166666666666667, 0.900541155000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.741647160000000, 0.500000000000000, 0.900541155000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 18 coordinates: [ 0.741647160000000, 0.833333333333333, 0.900541155000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 19 coordinates: [ 0.758352840000000, 0.000000000000000, 0.099458845000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.758352840000000, 0.333333333333333, 0.099458845000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 21 coordinates: [ 0.758352840000000, 0.666666666666667, 0.099458845000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 22 coordinates: [ 0.758352840000000, 0.000000000000000, 0.599458845000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 23 coordinates: [ 0.758352840000000, 0.333333333333333, 0.599458845000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 24 coordinates: [ 0.758352840000000, 0.666666666666667, 0.599458845000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 25 coordinates: [ 0.563562240000000, 0.000000000000000, 0.291588270000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.563562240000000, 0.333333333333333, 0.291588270000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.563562240000000, 0.666666666666667, 0.291588270000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.563562240000000, 0.000000000000000, 0.791588270000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.563562240000000, 0.333333333333333, 0.791588270000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 30 coordinates: [ 0.563562240000000, 0.666666666666667, 0.791588270000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 31 coordinates: [ 0.936437760000000, 0.166666666666667, 0.208411730000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 32 coordinates: [ 0.936437760000000, 0.500000000000000, 0.208411730000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 33 coordinates: [ 0.936437760000000, 0.833333333333333, 0.208411730000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 34 coordinates: [ 0.936437760000000, 0.166666666666667, 0.708411730000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 35 coordinates: [ 0.936437760000000, 0.500000000000000, 0.708411730000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 36 coordinates: [ 0.936437760000000, 0.833333333333333, 0.708411730000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 37 coordinates: [ 0.137099430000000, 0.000000000000000, 0.459545850000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 38 coordinates: [ 0.137099430000000, 0.333333333333333, 0.459545850000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 39 coordinates: [ 0.137099430000000, 0.666666666666667, 0.459545850000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 40 coordinates: [ 0.137099430000000, 0.000000000000000, 0.959545850000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 41 coordinates: [ 0.137099430000000, 0.333333333333333, 0.959545850000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 42 coordinates: [ 0.137099430000000, 0.666666666666667, 0.959545850000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 43 coordinates: [ 0.362900570000000, 0.166666666666667, 0.040454150000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 44 coordinates: [ 0.362900570000000, 0.500000000000000, 0.040454150000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 45 coordinates: [ 0.362900570000000, 0.833333333333333, 0.040454150000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 46 coordinates: [ 0.362900570000000, 0.166666666666667, 0.540454150000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 47 coordinates: [ 0.362900570000000, 0.500000000000000, 0.540454150000000 ] mass: 69.723000 reduced_to: 7 - 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symbol: Te # 138 coordinates: [ 0.039064030000000, 0.833333333333333, 0.913734960000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 139 coordinates: [ 0.460935970000000, 0.000000000000000, 0.086265040000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 140 coordinates: [ 0.460935970000000, 0.333333333333333, 0.086265040000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 141 coordinates: [ 0.460935970000000, 0.666666666666667, 0.086265040000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 142 coordinates: [ 0.460935970000000, 0.000000000000000, 0.586265040000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 143 coordinates: [ 0.460935970000000, 0.333333333333333, 0.586265040000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 144 coordinates: [ 0.460935970000000, 0.666666666666667, 0.586265040000000 ] mass: 127.600000 reduced_to: 103born_effective_charge:- # 1 (Ga) - [ 0.861401840000000, -0.000000000000000, 0.644939340000000 ] - [ -0.000000000000000, 2.423246920000000, 0.000000000000000 ] - 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