# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eff7f5d0-00dd-44cb-b83d-3924234ab532/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 SrHI / P4/nmm (129) / materials id 24205](https://mdr.nims.go.jp/datasets/422867a7-384b-4115-966b-eb311260c0c3) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.287930050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.287930050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.050218900000001 ] # c points: - symbol: H # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.157941460000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.842058540000000 ] mass: 87.620000 - symbol: I # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.664401060000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.335598940000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.233212759615796, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.233212759615796, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.124220224620227 ] # c*unit_cell: lattice: - [ 4.287930050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.287930050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.050218900000001 ] # c points: - symbol: H # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.157941460000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.842058540000000 ] mass: 87.620000 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.664401060000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.335598940000000 ] mass: 126.904470 reduced_to: 6supercell: lattice: - [ 12.863790150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.863790150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.100437800000002 ] # c points: - symbol: H # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: Sr # 37 coordinates: [ 0.000000000000000, 0.166666666666667, 0.078970730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.333333333333333, 0.166666666666667, 0.078970730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.666666666666667, 0.166666666666667, 0.078970730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.078970730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.078970730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.078970730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 43 coordinates: [ 0.000000000000000, 0.833333333333333, 0.078970730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 44 coordinates: [ 0.333333333333333, 0.833333333333333, 0.078970730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.078970730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.578970730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.578970730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.578970730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.578970730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.578970730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.578970730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.578970730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.578970730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.578970730000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.421029270000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.421029270000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.421029270000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 58 coordinates: [ 0.166666666666667, 0.333333333333333, 0.421029270000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 59 coordinates: [ 0.500000000000000, 0.333333333333333, 0.421029270000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.421029270000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.421029270000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.421029270000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.421029270000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 64 coordinates: [ 0.166666666666667, 0.000000000000000, 0.921029270000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.921029270000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 66 coordinates: [ 0.833333333333333, 0.000000000000000, 0.921029270000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 67 coordinates: [ 0.166666666666667, 0.333333333333333, 0.921029270000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 68 coordinates: [ 0.500000000000000, 0.333333333333333, 0.921029270000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 69 coordinates: [ 0.833333333333333, 0.333333333333333, 0.921029270000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 70 coordinates: [ 0.166666666666667, 0.666666666666667, 0.921029270000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 71 coordinates: [ 0.500000000000000, 0.666666666666667, 0.921029270000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.921029270000000 ] mass: 87.620000 reduced_to: 55 - symbol: I # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.332200530000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.332200530000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.332200530000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.332200530000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.332200530000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.332200530000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.332200530000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.332200530000000 ] mass: 126.904470 reduced_to: 73 - 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symbol: I # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.832200530000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.167799470000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.167799470000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.167799470000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.167799470000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.167799470000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.167799470000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.167799470000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.167799470000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.167799470000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.667799470000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.667799470000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.667799470000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.667799470000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.667799470000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.667799470000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.667799470000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.667799470000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.667799470000000 ] mass: 126.904470 reduced_to: 91born_effective_charge:- # 1 (H) - [ -1.026385430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.026385430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.037277880000000 ]- # 2 (H) - [ -1.026385430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.026385430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.037277880000000 ]- # 3 (Sr) - [ 2.338901770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.338901770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.277307520000000 ]- # 4 (Sr) - [ 2.338901770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.338901770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.277307520000000 ]- # 5 (I) - [ -1.312516340000000, 0.000000000000000, 0.000000000000000 ] - 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