# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8fd30e56-862d-4727-ad10-6278c09ddbb8/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 SrGaSnH / P3m1 (156) / materials id 978852](https://mdr.nims.go.jp/datasets/b3646960-93f8-4420-a802-46ccb6f8d56d) ## 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: - [ 4.424683549999999, 0.000000000000000, 0.000000000000000 ] # a - [ -2.212341770000000, 3.831888350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.968241610000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.002023060000000 ] mass: 87.620000 - symbol: Ga # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.402493120000000 ] mass: 69.723000 - symbol: Sn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.550962630000000 ] mass: 118.710000 - symbol: H # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.055218190000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.226004863104843, 0.130483968529505, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.260967937648810, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.201278455940471 ] # c*unit_cell: lattice: - [ 4.424683550000000, -0.000000000000000, 0.000000000000000 ] # a - [ -2.212341770000000, 3.831888350000000, -0.000000000000000 ] # b - [ -0.000000000000000, 0.000000000000000, 4.968241610000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.002023060000000 ] mass: 87.620000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.402493120000000 ] mass: 69.723000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.550962630000000 ] mass: 118.710000 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.055218190000000 ] mass: 1.007940 reduced_to: 4supercell: lattice: - [ 13.274050650000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.637025310000000, 11.495665049999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.904724829999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.000674353333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.000674353333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.000674353333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.000674353333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.000674353333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.000674353333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.000674353333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.000674353333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.000674353333333 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.334007686666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.334007686666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.334007686666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.334007686666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.334007686666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.334007686666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.334007686666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.334007686666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.334007686666667 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.667341020000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.667341020000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.667341020000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.667341020000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.667341020000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.667341020000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.667341020000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.667341020000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.667341020000000 ] mass: 87.620000 reduced_to: 1 - symbol: Ga # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.134164373333333 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.134164373333333 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.134164373333333 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.134164373333333 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.134164373333333 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.134164373333333 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.134164373333333 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.134164373333333 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.134164373333333 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.467497706666667 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.467497706666667 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.467497706666667 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.467497706666667 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.467497706666667 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.467497706666667 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.467497706666667 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.467497706666667 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.467497706666667 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.800831040000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.800831040000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.800831040000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.800831040000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.800831040000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.800831040000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.800831040000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.800831040000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.800831040000000 ] mass: 69.723000 reduced_to: 28 - symbol: Sn # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.183654210000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.183654210000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.183654210000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.183654210000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.183654210000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.183654210000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.183654210000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.183654210000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.183654210000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.516987543333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.516987543333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.516987543333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.516987543333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.516987543333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.516987543333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.516987543333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.516987543333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.516987543333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.850320876666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.850320876666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.850320876666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.850320876666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.850320876666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.850320876666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.850320876666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.850320876666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.850320876666667 ] mass: 118.710000 reduced_to: 55 - symbol: H # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.018406063333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.018406063333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.018406063333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.018406063333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.018406063333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.018406063333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.018406063333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.018406063333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.018406063333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.351739396666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.351739396666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.351739396666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.351739396666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.351739396666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.351739396666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.351739396666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.351739396666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.351739396666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.685072730000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.685072730000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.685072730000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.685072730000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.685072730000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.685072730000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.685072730000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.685072730000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.685072730000000 ] mass: 1.007940 reduced_to: 82born_effective_charge:- # 1 (Sr) - [ 2.356771090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.356771090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.253990670000000 ]- # 2 (Ga) - [ 1.319536870000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.319536880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.660360900000000 ]- # 3 (Sn) - [ -2.621244520000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.621244520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.908001180000000 ]- # 4 (H) - [ -1.055063440000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.055063440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.006350390000000 ]dielectric_constant: - [ 54.205583210000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 54.205583210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 15.486414460000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0385154800000000, -0.0001350600000000, -0.0034497100000000 ] - [ 0.0031079000000000, -0.0001544100000000, -0.0036343500000000 ] - [ 0.0030670800000000, 0.0001558500000000, -0.0031345100000000 ] - [ 0.0002867300000000, -0.0017712600000000, -0.0030194600000000 ] - [ 0.0002904100000000, 0.0017718800000000, -0.0037507100000000 ] - [ 0.0002713200000000, 0.0000014300000000, -0.0033817700000000 ] - [ 0.0002883200000000, -0.0014661000000000, -0.0032686400000000 ] - [ 0.0002724100000000, -0.0000012100000000, -0.0033848900000000 ] - [ 0.0002871500000000, 0.0014557100000000, -0.0034986400000000 ] - [ -0.0008904900000000, -0.0000012500000000, -0.0033788200000000 ] - [ 0.0005359000000000, 0.0000710800000000, -0.0029034400000000 ] - [ 0.0005349300000000, -0.0000748600000000, -0.0038604000000000 ] - [ -0.0001319200000000, -0.0002185000000000, -0.0036437300000000 ] - [ -0.0001277400000000, 0.0002180300000000, -0.0031207900000000 ] - [ 0.0001632700000000, -0.0000005500000000, -0.0033836900000000 ] - [ -0.0000471400000000, -0.0005045900000000, -0.0031666600000000 ] - [ 0.0000989500000000, 0.0000001200000000, -0.0033861700000000 ] - [ -0.0000517600000000, 0.0005018700000000, -0.0035997000000000 ] - [ -0.0008891500000000, 0.0000005400000000, -0.0033833800000000 ] - [ 0.0005349400000000, 0.0001636900000000, -0.0036234400000000 ] - 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