# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1984474a-fcbe-4d37-8773-127b3ca5a175/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 SrAlGeH / P3m1 (156) / materials id 980057](https://mdr.nims.go.jp/datasets/7314e885-e9b6-4787-984e-0793ff423bc3) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.233667590000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.116833800000000, 3.666463690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.801805119999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.006305550000000 ] mass: 87.620000 - symbol: Al # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.464106050000000 ] mass: 26.981539 - symbol: Ge # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.560261700000000 ] mass: 72.640000 - symbol: H # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.098524720000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.236201822354220, 0.136371185822656, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.272742371001089, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.208255015563814 ] # c*unit_cell: lattice: - [ 4.233667590000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.116833800000000, 3.666463690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.801805120000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.006305550000000 ] mass: 87.620000 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.464106050000000 ] mass: 26.981539 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.560261700000000 ] mass: 72.640000 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.098524720000000 ] mass: 1.007940 reduced_to: 4supercell: lattice: - [ 12.701002769999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.350501400000001, 10.999391070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.405415359999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.002101850000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.002101850000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.002101850000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.002101850000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.002101850000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.002101850000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.002101850000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.002101850000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.002101850000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.335435183333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.335435183333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.335435183333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.335435183333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.335435183333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.335435183333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.335435183333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.335435183333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.335435183333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.668768516666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.668768516666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.668768516666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.668768516666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.668768516666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.668768516666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.668768516666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.668768516666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.668768516666667 ] mass: 87.620000 reduced_to: 1 - symbol: Al # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.154702016666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.154702016666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.154702016666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.154702016666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.154702016666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.154702016666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.154702016666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.154702016666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.154702016666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.488035350000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.488035350000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.488035350000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.488035350000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.488035350000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.488035350000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.488035350000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.488035350000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.488035350000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.821368683333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.821368683333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.821368683333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.821368683333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.821368683333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.821368683333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.821368683333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.821368683333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.821368683333333 ] mass: 26.981539 reduced_to: 28 - symbol: Ge # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.186753900000000 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.186753900000000 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.186753900000000 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.186753900000000 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.186753900000000 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.186753900000000 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.186753900000000 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.186753900000000 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.186753900000000 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.520087233333333 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.520087233333333 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.520087233333333 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.520087233333333 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.520087233333333 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.520087233333333 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.520087233333333 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.520087233333333 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.520087233333333 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.853420566666667 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.853420566666667 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.853420566666667 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.853420566666667 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.853420566666667 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.853420566666667 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.853420566666667 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.853420566666667 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.853420566666667 ] mass: 72.640000 reduced_to: 55 - symbol: H # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.032841573333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.032841573333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.032841573333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.032841573333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.032841573333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.032841573333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.032841573333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.032841573333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.032841573333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.366174906666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.366174906666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.366174906666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.366174906666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.366174906666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.366174906666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.366174906666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.366174906666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.366174906666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.699508240000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.699508240000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.699508240000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.699508240000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.699508240000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.699508240000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.699508240000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.699508240000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.699508240000000 ] mass: 1.007940 reduced_to: 82born_effective_charge:- # 1 (Sr) - [ 2.129459510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.129459520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.084125000000000 ]- # 2 (Al) - [ 2.310955630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.310955630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.424471220000000 ]- # 3 (Ge) - [ -3.287409570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.287409570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.844946650000000 ]- # 4 (H) - [ -1.153005570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.153005570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.663649570000000 ]dielectric_constant: - [ 19.096614060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 19.096614060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 12.938355010000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0488352000000000, -0.0002193900000000, 0.0011071600000000 ] - [ 0.0041673600000000, 0.0000420400000000, 0.0008565400000000 ] - [ 0.0041015600000000, -0.0000292400000000, 0.0014458600000000 ] - [ 0.0004570000000000, -0.0020847400000000, 0.0016316800000000 ] - [ 0.0004622400000000, 0.0020870100000000, 0.0006711300000000 ] - 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