# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/19a3291a-a4a6-4ad4-b86d-e7296cb0798d/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 KSn / I4_1/acd (142) / materials id 542374](https://mdr.nims.go.jp/datasets/42d65657-31cd-4b3f-84b5-2369b97a0adb) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4_1/acd" number: 142 Hall_symbol: "I 4bw 2aw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.630996790000000, 5.630996790000000, 9.274270209999999 ] # a - [ 5.630996790000000, -5.630996790000000, 9.274270209999999 ] # b - [ 5.630996790000000, 5.630996790000000, -9.274270209999999 ] # c points: - symbol: K # 1 coordinates: [ 0.989450750000000, 0.375000000000000, 0.114450750000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.125000000000000, 0.510549250000000, 0.885549250000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.625000000000000, 0.239450750000000, 0.114450750000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.260549250000000, 0.875000000000000, 0.885549250000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.760549250000000, 0.875000000000000, 0.385549250000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.625000000000000, 0.739450750000000, 0.614450750000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.125000000000000, 0.010549250000000, 0.385549250000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.489450750000000, 0.375000000000000, 0.614450750000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.127407240000000, 0.127407240000000, 0.754814480000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.877407240000000, 0.622592760000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.122592760000000, 0.377407240000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.372592760000000, 0.372592760000000, 0.245185520000000 ] mass: 39.098300 - symbol: K # 13 coordinates: [ 0.622592760000000, 0.122592760000000, 0.745185520000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.872592760000000, 0.627407240000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.627407240000000, 0.872592760000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.377407240000000, 0.877407240000000, 0.254814480000000 ] mass: 39.098300 - symbol: Sn # 17 coordinates: [ 0.379518820000000, 0.328787360000000, 0.821328160000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.078787360000000, 0.757459200000000, 0.449268540000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.308190660000000, 0.629518820000000, 0.550731460000000 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.870481180000000, 0.191809340000000, 0.449268540000000 ] mass: 118.710000 - symbol: Sn # 21 coordinates: [ 0.742540800000000, 0.421212640000000, 0.550731460000000 ] mass: 118.710000 - symbol: Sn # 22 coordinates: [ 0.941809340000000, 0.992540800000000, 0.821328160000000 ] mass: 118.710000 - symbol: Sn # 23 coordinates: [ 0.171212640000000, 0.120481180000000, 0.178671840000000 ] mass: 118.710000 - symbol: Sn # 24 coordinates: [ 0.507459200000000, 0.558190660000000, 0.178671840000000 ] mass: 118.710000 - symbol: Sn # 25 coordinates: [ 0.370481180000000, 0.921212640000000, 0.678671840000000 ] mass: 118.710000 - symbol: Sn # 26 coordinates: [ 0.671212640000000, 0.492540800000000, 0.050731460000000 ] mass: 118.710000 - symbol: Sn # 27 coordinates: [ 0.441809340000000, 0.620481180000000, 0.949268540000000 ] mass: 118.710000 - symbol: Sn # 28 coordinates: [ 0.879518820000000, 0.058190660000000, 0.050731460000000 ] mass: 118.710000 - symbol: Sn # 29 coordinates: [ 0.007459200000000, 0.828787360000000, 0.949268540000000 ] mass: 118.710000 - symbol: Sn # 30 coordinates: [ 0.808190660000000, 0.257459200000000, 0.678671840000000 ] mass: 118.710000 - symbol: Sn # 31 coordinates: [ 0.578787360000000, 0.129518820000000, 0.321328160000000 ] mass: 118.710000 - symbol: Sn # 32 coordinates: [ 0.242540800000000, 0.691809340000000, 0.321328160000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.088794225720026, 0.053912597830164 ] # a* - [ 0.088794225720026, 0.000000000000000, 0.053912597830164 ] # b* - [ 0.088794225720026, 0.088794225720026, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.261993580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.261993580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.548540419999998 ] # c points: - symbol: K # 1 coordinates: [ 0.250000000000000, 0.864450750000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - 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[ 11.261993580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.261993580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.548540419999998 ] # c points: - symbol: K # 1 coordinates: [ 0.250000000000000, 0.864450750000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.635549250000000, 0.250000000000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.364450750000000, 0.750000000000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.250000000000000, 0.635549250000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.250000000000000, 0.135549250000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.864450750000000, 0.750000000000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.135549250000000, 0.250000000000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 7 - 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symbol: K # 17 coordinates: [ 0.750000000000000, 0.364450750000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 18 coordinates: [ 0.135549250000000, 0.750000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 19 coordinates: [ 0.864450750000000, 0.250000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 20 coordinates: [ 0.750000000000000, 0.135549250000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 21 coordinates: [ 0.750000000000000, 0.635549250000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 22 coordinates: [ 0.364450750000000, 0.250000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 23 coordinates: [ 0.635549250000000, 0.750000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 24 coordinates: [ 0.750000000000000, 0.864450750000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 25 coordinates: [ 0.877407240000000, 0.877407240000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 9 - 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symbol: Sn # 44 coordinates: [ 0.114701650000000, 0.936029810000000, 0.943489010000000 ] mass: 118.710000 reduced_to: 44 - symbol: Sn # 45 coordinates: [ 0.885298350000000, 0.063970190000000, 0.943489010000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 46 coordinates: [ 0.563970190000000, 0.114701650000000, 0.693489010000000 ] mass: 118.710000 reduced_to: 46 - symbol: Sn # 47 coordinates: [ 0.436029810000000, 0.885298350000000, 0.693489010000000 ] mass: 118.710000 reduced_to: 47 - symbol: Sn # 48 coordinates: [ 0.885298350000000, 0.436029810000000, 0.806510990000000 ] mass: 118.710000 reduced_to: 48 - symbol: Sn # 49 coordinates: [ 0.885298350000000, 0.936029810000000, 0.443489010000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 50 coordinates: [ 0.563970190000000, 0.885298350000000, 0.193489010000000 ] mass: 118.710000 reduced_to: 34 - symbol: Sn # 51 coordinates: [ 0.436029810000000, 0.114701650000000, 0.193489010000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 52 coordinates: [ 0.885298350000000, 0.563970190000000, 0.306510990000000 ] mass: 118.710000 reduced_to: 36 - symbol: Sn # 53 coordinates: [ 0.114701650000000, 0.436029810000000, 0.306510990000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 54 coordinates: [ 0.436029810000000, 0.385298350000000, 0.556510990000000 ] mass: 118.710000 reduced_to: 38 - symbol: Sn # 55 coordinates: [ 0.563970190000000, 0.614701650000000, 0.556510990000000 ] mass: 118.710000 reduced_to: 39 - symbol: Sn # 56 coordinates: [ 0.114701650000000, 0.063970190000000, 0.443489010000000 ] mass: 118.710000 reduced_to: 40 - symbol: Sn # 57 coordinates: [ 0.614701650000000, 0.063970190000000, 0.306510990000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 58 coordinates: [ 0.936029810000000, 0.114701650000000, 0.556510990000000 ] mass: 118.710000 reduced_to: 42 - symbol: Sn # 59 coordinates: [ 0.063970190000000, 0.885298350000000, 0.556510990000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 60 coordinates: [ 0.614701650000000, 0.436029810000000, 0.443489010000000 ] mass: 118.710000 reduced_to: 44 - symbol: Sn # 61 coordinates: [ 0.385298350000000, 0.563970190000000, 0.443489010000000 ] mass: 118.710000 reduced_to: 45 - 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