# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/de4d976f-f7a0-4b5b-bab0-4f8216e0a31c/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 Ba(GaTe2)2 / I422 (97) / materials id 38117](https://mdr.nims.go.jp/datasets/714a369f-a4d6-4f3b-86ed-15a54311e2ed) ## 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: "I422" number: 97 Hall_symbol: "I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.214618180000000, 4.214618180000000, 3.336263430000000 ] # a - [ 4.214618180000000, -4.214618180000000, 3.336263430000000 ] # b - [ 4.214618180000000, 4.214618180000000, -3.336263430000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ga # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Te # 4 coordinates: [ 0.078114790000000, 0.921885210000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.578114790000000, 0.078114790000000, 0.156229580000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.921885210000000, 0.421885210000000, 0.843770420000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.421885210000000, 0.578114790000000, 0.500000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.118634708684334, 0.149868261452004 ] # a* - [ 0.118634708684334, 0.000000000000000, 0.149868261452004 ] # b* - [ 0.118634708684334, 0.118634708684334, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.429236360000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.429236360000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.672526860000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Te # 7 coordinates: [ 0.671885210000000, 0.828114790000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.328114790000000, 0.828114790000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.671885210000000, 0.171885210000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.328114790000000, 0.171885210000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.171885210000000, 0.328114790000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 12 coordinates: [ 0.828114790000000, 0.328114790000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 13 coordinates: [ 0.171885210000000, 0.671885210000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 14 coordinates: [ 0.828114790000000, 0.671885210000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 10supercell: lattice: - [ 16.858472720000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.858472720000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.345053719999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ga # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 17 - 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symbol: Te # 90 coordinates: [ 0.914057395000000, 0.164057395000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 91 coordinates: [ 0.414057395000000, 0.664057395000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 92 coordinates: [ 0.914057395000000, 0.664057395000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 93 coordinates: [ 0.414057395000000, 0.164057395000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 94 coordinates: [ 0.914057395000000, 0.164057395000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 95 coordinates: [ 0.414057395000000, 0.664057395000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 96 coordinates: [ 0.914057395000000, 0.664057395000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 97 coordinates: [ 0.085942605000000, 0.335942605000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 98 coordinates: [ 0.585942605000000, 0.335942605000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 99 coordinates: [ 0.085942605000000, 0.835942605000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 100 coordinates: [ 0.585942605000000, 0.835942605000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 101 coordinates: [ 0.085942605000000, 0.335942605000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 102 coordinates: [ 0.585942605000000, 0.335942605000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 103 coordinates: [ 0.085942605000000, 0.835942605000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 104 coordinates: [ 0.585942605000000, 0.835942605000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 105 coordinates: [ 0.414057395000000, 0.335942605000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 106 coordinates: [ 0.914057395000000, 0.335942605000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 107 coordinates: [ 0.414057395000000, 0.835942605000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 108 coordinates: [ 0.914057395000000, 0.835942605000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 109 coordinates: [ 0.414057395000000, 0.335942605000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 110 coordinates: [ 0.914057395000000, 0.335942605000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 111 coordinates: [ 0.414057395000000, 0.835942605000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 112 coordinates: [ 0.914057395000000, 0.835942605000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 73born_effective_charge:- # 1 (Ba) - [ 3.083099830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.083099830000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.192638320000000 ]- # 2 (Ga) - [ 2.203689830000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.321553620000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.874670820000000 ]- # 3 (Ga) - [ 2.321553620000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.203689830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.874670820000001 ]- # 4 (Te) - [ -1.902085820000000, 0.295545040000000, 0.270506130000000 ] - [ 0.295545040000000, -1.902085820000000, 0.270506130000000 ] - [ 0.506276510000000, 0.506276510000000, -2.485494990000000 ]- # 5 (Te) - [ -1.902085820000000, -0.295545040000000, 0.270506130000000 ] - [ -0.295545040000000, -1.902085820000000, -0.270506130000000 ] - [ 0.506276510000000, -0.506276510000000, -2.485494990000000 ]- # 6 (Te) - [ -1.902085820000000, -0.295545040000000, -0.270506130000000 ] - [ -0.295545040000000, -1.902085820000000, 0.270506130000000 ] - [ -0.506276510000000, 0.506276510000000, -2.485494990000000 ]- # 7 (Te) - [ -1.902085820000000, 0.295545040000000, -0.270506130000000 ] - [ 0.295545040000000, -1.902085820000000, -0.270506130000000 ] - [ -0.506276510000000, -0.506276510000000, -2.485494990000000 ]dielectric_constant: - 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