# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/90b37b78-388e-4d36-a335-abdbca056799/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 K5(AsPb)3 / Pnma (62) / materials id 646920](https://mdr.nims.go.jp/datasets/abb8b000-b4cf-4154-bae4-e457459ba437) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 19.508372980000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.072384910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.574852600000000 ] # c points: - symbol: K # 1 coordinates: [ 0.321014410000000, 0.046603900000000, 0.770066480000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.880578800000000, 0.250000000000000, 0.262692460000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.602879250000000, 0.250000000000000, 0.452430650000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.619421200000000, 0.750000000000000, 0.762692460000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.380578800000000, 0.250000000000000, 0.237307540000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.397120750000000, 0.750000000000000, 0.547569350000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.178985590000000, 0.953396100000000, 0.270066480000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.102879250000000, 0.250000000000000, 0.047569350000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.321014410000000, 0.453396100000000, 0.770066480000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.821014410000000, 0.453396100000000, 0.729933520000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.178985590000000, 0.546603900000000, 0.270066480000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.821014410000000, 0.046603900000000, 0.729933520000000 ] mass: 39.098300 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.678985590000000, 0.953396100000000, 0.229933520000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.678985590000000, 0.546603900000000, 0.229933520000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 17 coordinates: [ 0.897120750000000, 0.750000000000000, 0.952430650000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.119421200000000, 0.750000000000000, 0.737307540000000 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: As # 21 coordinates: [ 0.455838810000000, 0.250000000000000, 0.739588160000000 ] mass: 74.921600 - symbol: As # 22 coordinates: [ 0.955838810000000, 0.250000000000000, 0.760411840000000 ] mass: 74.921600 - symbol: As # 23 coordinates: [ 0.847294710000000, 0.947882840000000, 0.236831570000000 ] mass: 74.921600 - symbol: As # 24 coordinates: [ 0.152705290000000, 0.447882840000000, 0.763168430000000 ] mass: 74.921600 - symbol: As # 25 coordinates: [ 0.347294710000000, 0.552117160000000, 0.263168430000000 ] mass: 74.921600 - symbol: As # 26 coordinates: [ 0.652705290000000, 0.052117160000000, 0.736831570000000 ] mass: 74.921600 - symbol: As # 27 coordinates: [ 0.652705290000000, 0.447882840000000, 0.736831570000000 ] mass: 74.921600 - symbol: As # 28 coordinates: [ 0.847294710000000, 0.552117160000000, 0.236831570000000 ] mass: 74.921600 - symbol: As # 29 coordinates: [ 0.544161190000000, 0.750000000000000, 0.260411840000000 ] mass: 74.921600 - 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symbol: Pb # 40 coordinates: [ 0.043674010000000, 0.383171820000000, 0.521555780000000 ] mass: 207.200000 - symbol: Pb # 41 coordinates: [ 0.956325990000000, 0.883171820000000, 0.478444220000000 ] mass: 207.200000 - symbol: Pb # 42 coordinates: [ 0.956325990000000, 0.616828180000000, 0.478444220000000 ] mass: 207.200000 - symbol: Pb # 43 coordinates: [ 0.043674010000000, 0.116828180000000, 0.521555780000000 ] mass: 207.200000 - symbol: Pb # 44 coordinates: [ 0.806931430000000, 0.750000000000000, 0.441206650000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.051260041061610, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.082833674328232, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152094664449208 ] # c*unit_cell: lattice: - [ 19.508372980000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.072384910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.574852600000000 ] # c points: - symbol: K # 1 coordinates: [ 0.321014410000000, 0.046603900000000, 0.770066480000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.880578800000000, 0.250000000000000, 0.262692460000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.602879250000000, 0.250000000000000, 0.452430650000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.619421200000000, 0.750000000000000, 0.762692460000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.380578800000000, 0.250000000000000, 0.237307540000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.397120750000000, 0.750000000000000, 0.547569350000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.178985590000000, 0.953396100000000, 0.270066480000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.102879250000000, 0.250000000000000, 0.047569350000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.321014410000000, 0.453396100000000, 0.770066480000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.821014410000000, 0.453396100000000, 0.729933520000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.178985590000000, 0.546603900000000, 0.270066480000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.821014410000000, 0.046603900000000, 0.729933520000000 ] mass: 39.098300 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.678985590000000, 0.953396100000000, 0.229933520000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.678985590000000, 0.546603900000000, 0.229933520000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.897120750000000, 0.750000000000000, 0.952430650000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.119421200000000, 0.750000000000000, 0.737307540000000 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.455838810000000, 0.250000000000000, 0.739588160000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.955838810000000, 0.250000000000000, 0.760411840000000 ] mass: 74.921600 reduced_to: 22 - symbol: As # 23 coordinates: [ 0.847294710000000, 0.947882840000000, 0.236831570000000 ] mass: 74.921600 reduced_to: 23 - symbol: As # 24 coordinates: [ 0.152705290000000, 0.447882840000000, 0.763168430000000 ] mass: 74.921600 reduced_to: 24 - symbol: As # 25 coordinates: [ 0.347294710000000, 0.552117160000000, 0.263168430000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.652705290000000, 0.052117160000000, 0.736831570000000 ] mass: 74.921600 reduced_to: 26 - symbol: As # 27 coordinates: [ 0.652705290000000, 0.447882840000000, 0.736831570000000 ] mass: 74.921600 reduced_to: 27 - symbol: As # 28 coordinates: [ 0.847294710000000, 0.552117160000000, 0.236831570000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 29 coordinates: [ 0.544161190000000, 0.750000000000000, 0.260411840000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.347294710000000, 0.947882840000000, 0.263168430000000 ] mass: 74.921600 reduced_to: 30 - symbol: As # 31 coordinates: [ 0.152705290000000, 0.052117160000000, 0.763168430000000 ] mass: 74.921600 reduced_to: 31 - symbol: As # 32 coordinates: [ 0.044161190000000, 0.750000000000000, 0.239588160000000 ] mass: 74.921600 reduced_to: 32 - symbol: Pb # 33 coordinates: [ 0.543674010000000, 0.383171820000000, 0.978444220000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.456325990000000, 0.616828180000000, 0.021555780000000 ] mass: 207.200000 reduced_to: 34 - symbol: Pb # 35 coordinates: [ 0.693068570000000, 0.250000000000000, 0.941206650000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 36 coordinates: [ 0.193068570000000, 0.250000000000000, 0.558793350000000 ] mass: 207.200000 reduced_to: 36 - symbol: Pb # 37 coordinates: [ 0.543674010000000, 0.116828180000000, 0.978444220000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.306931430000000, 0.750000000000000, 0.058793350000000 ] mass: 207.200000 reduced_to: 38 - symbol: Pb # 39 coordinates: [ 0.456325990000000, 0.883171820000000, 0.021555780000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 40 coordinates: [ 0.043674010000000, 0.383171820000000, 0.521555780000000 ] mass: 207.200000 reduced_to: 40 - symbol: Pb # 41 coordinates: [ 0.956325990000000, 0.883171820000000, 0.478444220000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.956325990000000, 0.616828180000000, 0.478444220000000 ] mass: 207.200000 reduced_to: 42 - symbol: Pb # 43 coordinates: [ 0.043674010000000, 0.116828180000000, 0.521555780000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 44 coordinates: [ 0.806931430000000, 0.750000000000000, 0.441206650000000 ] mass: 207.200000 reduced_to: 44supercell: lattice: - [ 19.508372980000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.072384910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.149705200000000 ] # c points: - symbol: K # 1 coordinates: [ 0.321014410000000, 0.046603900000000, 0.385033240000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.321014410000000, 0.046603900000000, 0.885033240000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.880578800000000, 0.250000000000000, 0.131346230000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.880578800000000, 0.250000000000000, 0.631346230000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 5 coordinates: [ 0.602879250000000, 0.250000000000000, 0.226215325000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.602879250000000, 0.250000000000000, 0.726215325000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.619421200000000, 0.750000000000000, 0.381346230000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.619421200000000, 0.750000000000000, 0.881346230000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.380578800000000, 0.250000000000000, 0.118653770000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.380578800000000, 0.250000000000000, 0.618653770000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.397120750000000, 0.750000000000000, 0.273784675000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.397120750000000, 0.750000000000000, 0.773784675000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 13 coordinates: [ 0.178985590000000, 0.953396100000000, 0.135033240000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.178985590000000, 0.953396100000000, 0.635033240000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.102879250000000, 0.250000000000000, 0.023784675000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.102879250000000, 0.250000000000000, 0.523784675000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 17 coordinates: [ 0.321014410000000, 0.453396100000000, 0.385033240000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.321014410000000, 0.453396100000000, 0.885033240000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.821014410000000, 0.453396100000000, 0.364966760000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.821014410000000, 0.453396100000000, 0.864966760000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 21 coordinates: [ 0.178985590000000, 0.546603900000000, 0.135033240000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.178985590000000, 0.546603900000000, 0.635033240000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.821014410000000, 0.046603900000000, 0.364966760000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 24 coordinates: [ 0.821014410000000, 0.046603900000000, 0.864966760000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.678985590000000, 0.953396100000000, 0.114966760000000 ] mass: 39.098300 reduced_to: 27 - symbol: K # 28 coordinates: [ 0.678985590000000, 0.953396100000000, 0.614966760000000 ] mass: 39.098300 reduced_to: 27 - symbol: K # 29 coordinates: [ 0.678985590000000, 0.546603900000000, 0.114966760000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.678985590000000, 0.546603900000000, 0.614966760000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 33 coordinates: [ 0.897120750000000, 0.750000000000000, 0.476215325000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.897120750000000, 0.750000000000000, 0.976215325000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.119421200000000, 0.750000000000000, 0.368653770000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 36 coordinates: [ 0.119421200000000, 0.750000000000000, 0.868653770000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 39 - symbol: K # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 39 - symbol: As # 41 coordinates: [ 0.455838810000000, 0.250000000000000, 0.369794080000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.455838810000000, 0.250000000000000, 0.869794080000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 43 coordinates: [ 0.955838810000000, 0.250000000000000, 0.380205920000000 ] mass: 74.921600 reduced_to: 43 - symbol: As # 44 coordinates: [ 0.955838810000000, 0.250000000000000, 0.880205920000000 ] mass: 74.921600 reduced_to: 43 - symbol: As # 45 coordinates: [ 0.847294710000000, 0.947882840000000, 0.118415785000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 46 coordinates: [ 0.847294710000000, 0.947882840000000, 0.618415785000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 47 coordinates: [ 0.152705290000000, 0.447882840000000, 0.381584215000000 ] mass: 74.921600 reduced_to: 47 - symbol: As # 48 coordinates: [ 0.152705290000000, 0.447882840000000, 0.881584215000000 ] mass: 74.921600 reduced_to: 47 - symbol: As # 49 coordinates: [ 0.347294710000000, 0.552117160000000, 0.131584215000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.347294710000000, 0.552117160000000, 0.631584215000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.652705290000000, 0.052117160000000, 0.368415785000000 ] mass: 74.921600 reduced_to: 51 - symbol: As # 52 coordinates: [ 0.652705290000000, 0.052117160000000, 0.868415785000000 ] mass: 74.921600 reduced_to: 51 - symbol: As # 53 coordinates: [ 0.652705290000000, 0.447882840000000, 0.368415785000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 54 coordinates: [ 0.652705290000000, 0.447882840000000, 0.868415785000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 55 coordinates: [ 0.847294710000000, 0.552117160000000, 0.118415785000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.847294710000000, 0.552117160000000, 0.618415785000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 57 coordinates: [ 0.544161190000000, 0.750000000000000, 0.130205920000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 58 coordinates: [ 0.544161190000000, 0.750000000000000, 0.630205920000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 59 coordinates: [ 0.347294710000000, 0.947882840000000, 0.131584215000000 ] mass: 74.921600 reduced_to: 59 - symbol: As # 60 coordinates: [ 0.347294710000000, 0.947882840000000, 0.631584215000000 ] mass: 74.921600 reduced_to: 59 - symbol: As # 61 coordinates: [ 0.152705290000000, 0.052117160000000, 0.381584215000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 62 coordinates: [ 0.152705290000000, 0.052117160000000, 0.881584215000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 63 coordinates: [ 0.044161190000000, 0.750000000000000, 0.119794080000000 ] mass: 74.921600 reduced_to: 63 - symbol: As # 64 coordinates: [ 0.044161190000000, 0.750000000000000, 0.619794080000000 ] mass: 74.921600 reduced_to: 63 - symbol: Pb # 65 coordinates: [ 0.543674010000000, 0.383171820000000, 0.489222110000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 66 coordinates: [ 0.543674010000000, 0.383171820000000, 0.989222110000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 67 coordinates: [ 0.456325990000000, 0.616828180000000, 0.010777890000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 68 coordinates: [ 0.456325990000000, 0.616828180000000, 0.510777890000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 69 coordinates: [ 0.693068570000000, 0.250000000000000, 0.470603325000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 70 coordinates: [ 0.693068570000000, 0.250000000000000, 0.970603325000000 ] mass: 207.200000 reduced_to: 69 - 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