# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a2656b89-e499-42b4-bb09-a2284a8dd15b/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 SrAlSiH / P3m1 (156) / materials id 570485](https://mdr.nims.go.jp/datasets/68419fb7-c904-4cfd-83a8-8cc5e58a4cec) ## 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: - [ 4.211802839999999, 0.000000000000000, 0.000000000000000 ] # a - [ -2.105901419999999, 3.647528250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.757176039999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.006635110000000 ] mass: 87.620000 - symbol: Al # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.467407070000000 ] mass: 26.981539 - symbol: Si # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.552854990000000 ] mass: 28.085500 - symbol: H # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.096102830000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.237428017879393, 0.137079130230177, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.274158260460354, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.210208743925314 ] # c*unit_cell: lattice: - [ 4.211802840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.105901420000000, 3.647528250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.757176040000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.006635110000000 ] mass: 87.620000 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.467407070000000 ] mass: 26.981539 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.552854990000000 ] mass: 28.085500 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.096102830000000 ] mass: 1.007940 reduced_to: 4supercell: lattice: - [ 12.635408519999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.317704259999999, 10.942584750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.271528119999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.002211703333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.002211703333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.002211703333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.002211703333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.002211703333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.002211703333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.002211703333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002211703333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.002211703333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.335545036666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.335545036666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.335545036666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.335545036666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.335545036666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.335545036666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.335545036666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.335545036666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.335545036666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.668878370000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.668878370000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.668878370000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.668878370000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.668878370000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.668878370000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.668878370000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.668878370000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.668878370000000 ] mass: 87.620000 reduced_to: 1 - symbol: Al # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.155802356666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.155802356666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.155802356666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.155802356666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.155802356666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.155802356666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.155802356666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.155802356666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.155802356666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.489135690000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.489135690000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.489135690000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.489135690000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.489135690000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.489135690000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.489135690000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.489135690000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.489135690000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.822469023333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.822469023333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.822469023333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.822469023333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.822469023333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.822469023333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.822469023333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.822469023333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.822469023333333 ] mass: 26.981539 reduced_to: 28 - symbol: Si # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.184284996666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.184284996666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.184284996666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.184284996666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.184284996666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.184284996666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.184284996666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.184284996666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.184284996666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.517618330000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.517618330000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.517618330000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.517618330000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.517618330000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.517618330000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.517618330000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.517618330000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.517618330000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.850951663333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.850951663333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.850951663333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.850951663333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.850951663333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.850951663333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.850951663333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.850951663333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.850951663333333 ] mass: 28.085500 reduced_to: 55 - symbol: H # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.032034276666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.032034276666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.032034276666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.032034276666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.032034276666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.032034276666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.032034276666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.032034276666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.032034276666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.365367610000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.365367610000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.365367610000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.365367610000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.365367610000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.365367610000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.365367610000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.365367610000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.365367610000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.698700943333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.698700943333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.698700943333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.698700943333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.698700943333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.698700943333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.698700943333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.698700943333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.698700943333333 ] mass: 1.007940 reduced_to: 82born_effective_charge:- # 1 (Sr) - [ 2.083296840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.083296840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.903738020000000 ]- # 2 (Al) - [ 2.337124160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.337124160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.615709560000000 ]- # 3 (Si) - [ -3.256818680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.256818680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.916517650000000 ]- # 4 (H) - [ -1.163602320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.163602320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.602929930000000 ]dielectric_constant: - [ 18.101071359999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 18.101071350000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 13.494353560000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0516419800000000, -0.0002447200000000, -0.0045465700000000 ] - [ 0.0041003500000000, 0.0000417300000000, -0.0048034700000000 ] - [ 0.0040357100000000, -0.0000299800000000, -0.0041757800000000 ] - [ 0.0004898300000000, -0.0020288700000000, -0.0040205400000000 ] - [ 0.0004950000000000, 0.0020279100000000, -0.0049589200000000 ] - 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