# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2564603b-c1ac-4513-bf8c-de9568c7b3c0/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 Ho2TeO2 / P-3m1 (164) / materials id 768908](https://mdr.nims.go.jp/datasets/913b0c6a-d5fa-4c08-bf5b-d5a13ef42219) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.837322970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.918661480000000, 3.323219170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.107521730000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.305293420000000 ] mass: 164.930320 - symbol: Ho # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.694706580000000 ] mass: 164.930320 - symbol: Te # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: O # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.619769900000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.380230100000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.260598341035652, 0.150456522161013, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.300913045106200, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140696017260013 ] # c*unit_cell: lattice: - [ 3.837322970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.918661480000000, 3.323219170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.107521730000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.305293420000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.694706580000000 ] mass: 164.930320 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.619769900000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.380230100000000 ] mass: 15.999400 reduced_to: 5supercell: lattice: - [ 11.511968910000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.755984440000000, 9.969657509999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.215043460000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.152646710000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.152646710000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.152646710000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.152646710000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.152646710000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.152646710000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.152646710000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.152646710000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.152646710000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.652646710000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.652646710000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.652646710000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.652646710000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.652646710000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.652646710000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.652646710000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.652646710000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.652646710000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.347353290000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.347353290000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.347353290000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.347353290000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.347353290000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.347353290000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.347353290000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.347353290000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.347353290000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.847353290000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.847353290000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.847353290000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.847353290000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.847353290000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.847353290000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.847353290000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.847353290000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.847353290000000 ] mass: 164.930320 reduced_to: 19 - symbol: Te # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: O # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.309884950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.309884950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.309884950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.309884950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.309884950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.309884950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.309884950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.309884950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.309884950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.809884950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.809884950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.809884950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.809884950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.809884950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.809884950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.809884950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.809884950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.809884950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.190115050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.190115050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.190115050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.190115050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.190115050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.190115050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.190115050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.190115050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.190115050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.690115050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.690115050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.690115050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.690115050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.690115050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.690115050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.690115050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.690115050000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.690115050000000 ] mass: 15.999400 reduced_to: 73born_effective_charge:- # 1 (Ho) - [ 3.628526320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.628526320000000, 0.000000000000000 ] - 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