# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/162df65f-cb77-466e-bd3d-e708845a4690/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 SrY2O4 / Pnma (62) / materials id 17275](https://mdr.nims.go.jp/datasets/9ae926a1-963b-4b5f-aeac-6cb15c0017a1) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.986251800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.391854550000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.126613440000000, 0.750000000000000, 0.019264180000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.373386560000000, 0.250000000000000, 0.519264180000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.626613440000000, 0.750000000000000, 0.480735820000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.712003660000000, 0.750000000000000, 0.175734200000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.287996340000000, 0.250000000000000, 0.824265800000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.212003660000000, 0.750000000000000, 0.324265800000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.787996340000000, 0.250000000000000, 0.675734200000000 ] mass: 15.999400 - symbol: Sr # 17 coordinates: [ 0.252158030000000, 0.750000000000000, 0.649699720000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.747841970000000, 0.250000000000000, 0.350300280000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.752158030000000, 0.750000000000000, 0.850300280000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.247841970000000, 0.250000000000000, 0.149699720000000 ] mass: 87.620000 - symbol: Y # 21 coordinates: [ 0.576343620000000, 0.250000000000000, 0.610842440000000 ] mass: 88.905850 - symbol: Y # 22 coordinates: [ 0.423656380000000, 0.750000000000000, 0.389157560000000 ] mass: 88.905850 - symbol: Y # 23 coordinates: [ 0.076343620000000, 0.250000000000000, 0.889157560000000 ] mass: 88.905850 - symbol: Y # 24 coordinates: [ 0.923656380000000, 0.750000000000000, 0.110842440000000 ] mass: 88.905850 - symbol: Y # 25 coordinates: [ 0.921617370000000, 0.750000000000000, 0.611532800000000 ] mass: 88.905850 - symbol: Y # 26 coordinates: [ 0.078382630000000, 0.250000000000000, 0.388467200000000 ] mass: 88.905850 - symbol: Y # 27 coordinates: [ 0.421617370000000, 0.750000000000000, 0.888467200000000 ] mass: 88.905850 - symbol: Y # 28 coordinates: [ 0.578382630000000, 0.250000000000000, 0.111532800000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.100137671273220, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: O # 13 coordinates: [ 0.486417500000000, 0.083333333333333, 0.283751430000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.486417500000000, 0.416666666666667, 0.283751430000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.486417500000000, 0.750000000000000, 0.283751430000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.513582500000000, 0.250000000000000, 0.716248570000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.513582500000000, 0.583333333333333, 0.716248570000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 18 coordinates: [ 0.513582500000000, 0.916666666666667, 0.716248570000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 19 coordinates: [ 0.986417500000000, 0.083333333333333, 0.216248570000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.986417500000000, 0.416666666666667, 0.216248570000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.986417500000000, 0.750000000000000, 0.216248570000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.013582500000000, 0.250000000000000, 0.783751430000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.013582500000000, 0.583333333333333, 0.783751430000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 24 coordinates: [ 0.013582500000000, 0.916666666666667, 0.783751430000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 25 coordinates: [ 0.873386560000000, 0.083333333333333, 0.980735820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.873386560000000, 0.416666666666667, 0.980735820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.873386560000000, 0.750000000000000, 0.980735820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.126613440000000, 0.250000000000000, 0.019264180000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.126613440000000, 0.583333333333333, 0.019264180000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.126613440000000, 0.916666666666667, 0.019264180000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 31 coordinates: [ 0.373386560000000, 0.083333333333333, 0.519264180000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.373386560000000, 0.416666666666667, 0.519264180000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.373386560000000, 0.750000000000000, 0.519264180000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.626613440000000, 0.250000000000000, 0.480735820000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.626613440000000, 0.583333333333333, 0.480735820000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 36 coordinates: [ 0.626613440000000, 0.916666666666667, 0.480735820000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.712003660000000, 0.250000000000000, 0.175734200000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.712003660000000, 0.583333333333333, 0.175734200000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.712003660000000, 0.916666666666667, 0.175734200000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.287996340000000, 0.083333333333333, 0.824265800000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.287996340000000, 0.416666666666667, 0.824265800000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.287996340000000, 0.750000000000000, 0.824265800000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.212003660000000, 0.250000000000000, 0.324265800000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.212003660000000, 0.583333333333333, 0.324265800000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.212003660000000, 0.916666666666667, 0.324265800000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.787996340000000, 0.083333333333333, 0.675734200000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.787996340000000, 0.416666666666667, 0.675734200000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.787996340000000, 0.750000000000000, 0.675734200000000 ] mass: 15.999400 reduced_to: 46 - symbol: Sr # 49 coordinates: [ 0.252158030000000, 0.250000000000000, 0.649699720000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.252158030000000, 0.583333333333333, 0.649699720000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.252158030000000, 0.916666666666667, 0.649699720000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.747841970000000, 0.083333333333333, 0.350300280000000 ] mass: 87.620000 reduced_to: 52 - symbol: Sr # 53 coordinates: [ 0.747841970000000, 0.416666666666667, 0.350300280000000 ] mass: 87.620000 reduced_to: 52 - symbol: Sr # 54 coordinates: [ 0.747841970000000, 0.750000000000000, 0.350300280000000 ] mass: 87.620000 reduced_to: 52 - symbol: Sr # 55 coordinates: [ 0.752158030000000, 0.250000000000000, 0.850300280000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.752158030000000, 0.583333333333333, 0.850300280000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 57 coordinates: [ 0.752158030000000, 0.916666666666667, 0.850300280000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 58 coordinates: [ 0.247841970000000, 0.083333333333333, 0.149699720000000 ] mass: 87.620000 reduced_to: 58 - symbol: Sr # 59 coordinates: [ 0.247841970000000, 0.416666666666667, 0.149699720000000 ] mass: 87.620000 reduced_to: 58 - symbol: Sr # 60 coordinates: [ 0.247841970000000, 0.750000000000000, 0.149699720000000 ] mass: 87.620000 reduced_to: 58 - symbol: Y # 61 coordinates: [ 0.576343620000000, 0.083333333333333, 0.610842440000000 ] mass: 88.905850 reduced_to: 61 - symbol: Y # 62 coordinates: [ 0.576343620000000, 0.416666666666667, 0.610842440000000 ] mass: 88.905850 reduced_to: 61 - symbol: Y # 63 coordinates: [ 0.576343620000000, 0.750000000000000, 0.610842440000000 ] mass: 88.905850 reduced_to: 61 - symbol: Y # 64 coordinates: [ 0.423656380000000, 0.250000000000000, 0.389157560000000 ] mass: 88.905850 reduced_to: 64 - symbol: Y # 65 coordinates: [ 0.423656380000000, 0.583333333333333, 0.389157560000000 ] mass: 88.905850 reduced_to: 64 - symbol: Y # 66 coordinates: [ 0.423656380000000, 0.916666666666667, 0.389157560000000 ] mass: 88.905850 reduced_to: 64 - symbol: Y # 67 coordinates: [ 0.076343620000000, 0.083333333333333, 0.889157560000000 ] mass: 88.905850 reduced_to: 67 - symbol: Y # 68 coordinates: [ 0.076343620000000, 0.416666666666667, 0.889157560000000 ] mass: 88.905850 reduced_to: 67 - symbol: Y # 69 coordinates: [ 0.076343620000000, 0.750000000000000, 0.889157560000000 ] mass: 88.905850 reduced_to: 67 - symbol: Y # 70 coordinates: [ 0.923656380000000, 0.250000000000000, 0.110842440000000 ] mass: 88.905850 reduced_to: 70 - symbol: Y # 71 coordinates: [ 0.923656380000000, 0.583333333333333, 0.110842440000000 ] mass: 88.905850 reduced_to: 70 - symbol: Y # 72 coordinates: [ 0.923656380000000, 0.916666666666667, 0.110842440000000 ] mass: 88.905850 reduced_to: 70 - symbol: Y # 73 coordinates: [ 0.921617370000000, 0.250000000000000, 0.611532800000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 74 coordinates: [ 0.921617370000000, 0.583333333333333, 0.611532800000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 75 coordinates: [ 0.921617370000000, 0.916666666666667, 0.611532800000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 76 coordinates: [ 0.078382630000000, 0.083333333333333, 0.388467200000000 ] mass: 88.905850 reduced_to: 76 - symbol: Y # 77 coordinates: [ 0.078382630000000, 0.416666666666667, 0.388467200000000 ] mass: 88.905850 reduced_to: 76 - symbol: Y # 78 coordinates: [ 0.078382630000000, 0.750000000000000, 0.388467200000000 ] mass: 88.905850 reduced_to: 76 - symbol: Y # 79 coordinates: [ 0.421617370000000, 0.250000000000000, 0.888467200000000 ] mass: 88.905850 reduced_to: 79 - symbol: Y # 80 coordinates: [ 0.421617370000000, 0.583333333333333, 0.888467200000000 ] mass: 88.905850 reduced_to: 79 - symbol: Y # 81 coordinates: [ 0.421617370000000, 0.916666666666667, 0.888467200000000 ] mass: 88.905850 reduced_to: 79 - symbol: Y # 82 coordinates: [ 0.578382630000000, 0.083333333333333, 0.111532800000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 83 coordinates: [ 0.578382630000000, 0.416666666666667, 0.111532800000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 84 coordinates: [ 0.578382630000000, 0.750000000000000, 0.111532800000000 ] mass: 88.905850 reduced_to: 82born_effective_charge:- # 1 (O) - [ -2.341750110000000, 0.000000000000000, 0.001586450000000 ] - [ 0.000000000000000, -2.655716600000000, 0.000000000000000 ] - [ -0.100059950000000, 0.000000000000000, -2.443887820000000 ]- # 2 (O) - [ -2.341750110000000, 0.000000000000000, 0.001586450000000 ] - [ 0.000000000000000, -2.655716600000000, 0.000000000000000 ] - [ -0.100059950000000, 0.000000000000000, -2.443887820000000 ]- # 3 (O) - [ -2.341750110000000, 0.000000000000000, -0.001586450000000 ] - [ 0.000000000000000, -2.655716600000000, 0.000000000000000 ] - [ 0.100059950000000, 0.000000000000000, -2.443887820000000 ]- # 4 (O) - [ -2.341750110000000, 0.000000000000000, -0.001586450000000 ] - [ 0.000000000000000, -2.655716600000000, 0.000000000000000 ] - [ 0.100059950000000, 0.000000000000000, -2.443887820000000 ]- # 5 (O) - [ -1.993501280000000, 0.000000000000000, 0.408685800000000 ] - [ 0.000000000000000, -2.591568740000000, 0.000000000000000 ] - [ 0.548949300000000, 0.000000000000000, -3.011394120000000 ]- # 6 (O) - [ -1.993501280000000, 0.000000000000000, 0.408685800000000 ] - [ 0.000000000000000, -2.591568740000000, 0.000000000000000 ] - [ 0.548949300000000, 0.000000000000000, -3.011394120000000 ]- # 7 (O) - [ -1.993501280000000, 0.000000000000000, -0.408685800000000 ] - [ 0.000000000000000, -2.591568740000000, 0.000000000000000 ] - [ -0.548949300000000, 0.000000000000000, -3.011394120000000 ]- # 8 (O) - [ -1.993501280000000, 0.000000000000000, -0.408685800000000 ] - [ 0.000000000000000, -2.591568740000000, 0.000000000000000 ] - [ -0.548949300000000, 0.000000000000000, -3.011394120000000 ]- # 9 (O) - [ -2.337874240000000, 0.000000000000000, -0.026191580000000 ] - [ 0.000000000000000, -2.596198440000000, 0.000000000000000 ] - [ 0.023256700000000, 0.000000000000000, -2.475362400000000 ]- # 10 (O) - [ -2.337874240000000, 0.000000000000000, -0.026191580000000 ] - [ 0.000000000000000, -2.596198440000000, 0.000000000000000 ] - [ 0.023256700000000, 0.000000000000000, -2.475362400000000 ]- # 11 (O) - [ -2.337874240000000, 0.000000000000000, 0.026191580000000 ] - [ 0.000000000000000, -2.596198440000000, 0.000000000000000 ] - 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