# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/faa97051-b82e-4677-b4b8-ebb520548f8b/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 Sr2CdAs2 / Cmc2_1 (36) / materials id 867203](https://mdr.nims.go.jp/datasets/ea83fddb-b206-4fc7-987b-8e860e4d74f4)

## 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: "Cmc2_1"  number: 36  Hall_symbol: "C 2c -2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     2.210280120000000,    -8.380996045000000,     0.000000000000000 ] # a  - [     2.210280120000000,     8.380996045000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.536069940000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.465517030000000,  0.534482970000000,  0.735745970000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.296851370000000,  0.703148630000000,  0.392736500000000 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.703148630000000,  0.296851370000000,  0.892736500000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.534482970000000,  0.465517030000000,  0.235745970000000 ]    mass: 87.620000  - symbol: Cd # 5    coordinates: [  0.904374880000000,  0.095625120000000,  0.078508200000000 ]    mass: 112.411000  - symbol: Cd # 6    coordinates: [  0.095625120000000,  0.904374880000000,  0.578508200000000 ]    mass: 112.411000  - symbol: As # 7    coordinates: [  0.937097640000000,  0.062902360000000,  0.441376410000000 ]    mass: 74.921600  - symbol: As # 8    coordinates: [  0.324033690000000,  0.675966310000000,  0.985991910000000 ]    mass: 74.921600  - symbol: As # 9    coordinates: [  0.675966310000000,  0.324033690000000,  0.485991910000000 ]    mass: 74.921600  - symbol: As # 10    coordinates: [  0.062902360000000,  0.937097640000000,  0.941376410000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [     0.226215670799229,    -0.059658780091931,     0.000000000000000 ] # a*  - [     0.226215670799229,     0.059658780091931,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.132695159142857 ] # c*unit_cell:  lattice:  - [     4.420560240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.761992090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.536069940000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.500000000000000,  0.034482970000000,  0.735745970000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.500000000000000,  0.203148630000000,  0.392736500000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.000000000000000,  0.296851370000000,  0.892736500000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.000000000000000,  0.465517030000000,  0.235745970000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.534482970000000,  0.735745970000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.000000000000000,  0.703148630000000,  0.392736500000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 7    coordinates: [  0.500000000000000,  0.796851370000000,  0.892736500000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 8    coordinates: [  0.500000000000000,  0.965517030000000,  0.235745970000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Cd # 9    coordinates: [  0.000000000000000,  0.095625120000000,  0.078508200000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 10    coordinates: [  0.500000000000000,  0.404374880000000,  0.578508200000000 ]    mass: 112.411000    reduced_to: 10  - symbol: Cd # 11    coordinates: [  0.500000000000000,  0.595625120000000,  0.078508200000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 12    coordinates: [  0.000000000000000,  0.904374880000000,  0.578508200000000 ]    mass: 112.411000    reduced_to: 10  - symbol: As # 13    coordinates: [  0.000000000000000,  0.062902360000000,  0.441376410000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 14    coordinates: [  0.500000000000000,  0.175966310000000,  0.985991910000000 ]    mass: 74.921600    reduced_to: 14  - symbol: As # 15    coordinates: [  0.000000000000000,  0.324033690000000,  0.485991910000000 ]    mass: 74.921600    reduced_to: 15  - symbol: As # 16    coordinates: [  0.500000000000000,  0.437097640000000,  0.941376410000000 ]    mass: 74.921600    reduced_to: 16  - symbol: As # 17    coordinates: [  0.500000000000000,  0.562902360000000,  0.441376410000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 18    coordinates: [  0.000000000000000,  0.675966310000000,  0.985991910000000 ]    mass: 74.921600    reduced_to: 14  - symbol: As # 19    coordinates: [  0.500000000000000,  0.824033690000000,  0.485991910000000 ]    mass: 74.921600    reduced_to: 15  - symbol: As # 20    coordinates: [  0.000000000000000,  0.937097640000000,  0.941376410000000 ]    mass: 74.921600    reduced_to: 16supercell:  lattice:  - [    13.261680720000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.761992090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.072139880000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.166666666666667,  0.034482970000000,  0.367872985000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.500000000000000,  0.034482970000000,  0.367872985000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.833333333333333,  0.034482970000000,  0.367872985000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.166666666666667,  0.034482970000000,  0.867872985000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 5    coordinates: [  0.500000000000000,  0.034482970000000,  0.867872985000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.833333333333333,  0.034482970000000,  0.867872985000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 7    coordinates: [  0.166666666666667,  0.203148630000000,  0.196368250000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.500000000000000,  0.203148630000000,  0.196368250000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 9    coordinates: [  0.833333333333333,  0.203148630000000,  0.196368250000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 10    coordinates: [  0.166666666666667,  0.203148630000000,  0.696368250000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 11    coordinates: [  0.500000000000000,  0.203148630000000,  0.696368250000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 12    coordinates: [  0.833333333333333,  0.203148630000000,  0.696368250000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 13    coordinates: [  0.000000000000000,  0.296851370000000,  0.446368250000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 14    coordinates: [  0.333333333333333,  0.296851370000000,  0.446368250000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 15    coordinates: [  0.666666666666667,  0.296851370000000,  0.446368250000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 16    coordinates: [  0.000000000000000,  0.296851370000000,  0.946368250000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 17    coordinates: [  0.333333333333333,  0.296851370000000,  0.946368250000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 18    coordinates: [  0.666666666666667,  0.296851370000000,  0.946368250000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 19    coordinates: [  0.000000000000000,  0.465517030000000,  0.117872985000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 20    coordinates: [  0.333333333333333,  0.465517030000000,  0.117872985000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 21    coordinates: [  0.666666666666667,  0.465517030000000,  0.117872985000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 22    coordinates: [  0.000000000000000,  0.465517030000000,  0.617872985000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 23    coordinates: [  0.333333333333333,  0.465517030000000,  0.617872985000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 24    coordinates: [  0.666666666666667,  0.465517030000000,  0.617872985000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 25    coordinates: [  0.000000000000000,  0.534482970000000,  0.367872985000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 26    coordinates: [  0.333333333333333,  0.534482970000000,  0.367872985000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 27    coordinates: [  0.666666666666667,  0.534482970000000,  0.367872985000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 28    coordinates: [  0.000000000000000,  0.534482970000000,  0.867872985000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 29    coordinates: [  0.333333333333333,  0.534482970000000,  0.867872985000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 30    coordinates: [  0.666666666666667,  0.534482970000000,  0.867872985000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 31    coordinates: [  0.000000000000000,  0.703148630000000,  0.196368250000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 32    coordinates: [  0.333333333333333,  0.703148630000000,  0.196368250000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 33    coordinates: [  0.666666666666667,  0.703148630000000,  0.196368250000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 34    coordinates: [  0.000000000000000,  0.703148630000000,  0.696368250000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 35    coordinates: [  0.333333333333333,  0.703148630000000,  0.696368250000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 36    coordinates: [  0.666666666666667,  0.703148630000000,  0.696368250000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 37    coordinates: [  0.166666666666667,  0.796851370000000,  0.446368250000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 38    coordinates: [  0.500000000000000,  0.796851370000000,  0.446368250000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 39    coordinates: [  0.833333333333333,  0.796851370000000,  0.446368250000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 40    coordinates: [  0.166666666666667,  0.796851370000000,  0.946368250000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 41    coordinates: [  0.500000000000000,  0.796851370000000,  0.946368250000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 42    coordinates: [  0.833333333333333,  0.796851370000000,  0.946368250000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 43    coordinates: [  0.166666666666667,  0.965517030000000,  0.117872985000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 44    coordinates: [  0.500000000000000,  0.965517030000000,  0.117872985000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 45    coordinates: [  0.833333333333333,  0.965517030000000,  0.117872985000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 46    coordinates: [  0.166666666666667,  0.965517030000000,  0.617872985000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 47    coordinates: [  0.500000000000000,  0.965517030000000,  0.617872985000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 48    coordinates: [  0.833333333333333,  0.965517030000000,  0.617872985000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Cd # 49    coordinates: [  0.000000000000000,  0.095625120000000,  0.039254100000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 50    coordinates: [  0.333333333333333,  0.095625120000000,  0.039254100000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 51    coordinates: [  0.666666666666667,  0.095625120000000,  0.039254100000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 52    coordinates: [  0.000000000000000,  0.095625120000000,  0.539254100000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 53    coordinates: [  0.333333333333333,  0.095625120000000,  0.539254100000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 54    coordinates: [  0.666666666666667,  0.095625120000000,  0.539254100000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 55    coordinates: [  0.166666666666667,  0.404374880000000,  0.289254100000000 ]    mass: 112.411000    reduced_to: 55  - symbol: Cd # 56    coordinates: [  0.500000000000000,  0.404374880000000,  0.289254100000000 ]    mass: 112.411000    reduced_to: 55  - symbol: Cd # 57    coordinates: [  0.833333333333333,  0.404374880000000,  0.289254100000000 ]    mass: 112.411000    reduced_to: 55  - symbol: Cd # 58    coordinates: [  0.166666666666667,  0.404374880000000,  0.789254100000000 ]    mass: 112.411000    reduced_to: 55  - symbol: Cd # 59    coordinates: [  0.500000000000000,  0.404374880000000,  0.789254100000000 ]    mass: 112.411000    reduced_to: 55  - symbol: Cd # 60    coordinates: [  0.833333333333333,  0.404374880000000,  0.789254100000000 ]    mass: 112.411000    reduced_to: 55  - symbol: Cd # 61    coordinates: [  0.166666666666667,  0.595625120000000,  0.039254100000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 62    coordinates: [  0.500000000000000,  0.595625120000000,  0.039254100000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 63    coordinates: [  0.833333333333333,  0.595625120000000,  0.039254100000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 64    coordinates: [  0.166666666666667,  0.595625120000000,  0.539254100000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 65    coordinates: [  0.500000000000000,  0.595625120000000,  0.539254100000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 66    coordinates: [  0.833333333333333,  0.595625120000000,  0.539254100000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 67    coordinates: [  0.000000000000000,  0.904374880000000,  0.289254100000000 ]    mass: 112.411000    reduced_to: 55  - symbol: Cd # 68    coordinates: [  0.333333333333333,  0.904374880000000,  0.289254100000000 ]    mass: 112.411000    reduced_to: 55  - symbol: Cd # 69    coordinates: [  0.666666666666667,  0.904374880000000,  0.289254100000000 ]    mass: 112.411000    reduced_to: 55  - symbol: Cd # 70    coordinates: [  0.000000000000000,  0.904374880000000,  0.789254100000000 ]    mass: 112.411000    reduced_to: 55  - symbol: Cd # 71    coordinates: [  0.333333333333333,  0.904374880000000,  0.789254100000000 ]    mass: 112.411000    reduced_to: 55  - symbol: Cd # 72    coordinates: [  0.666666666666667,  0.904374880000000,  0.789254100000000 ]    mass: 112.411000    reduced_to: 55  - symbol: As # 73    coordinates: [  0.000000000000000,  0.062902360000000,  0.220688205000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 74    coordinates: [  0.333333333333333,  0.062902360000000,  0.220688205000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 75    coordinates: [  0.666666666666667,  0.062902360000000,  0.220688205000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 76    coordinates: [  0.000000000000000,  0.062902360000000,  0.720688205000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 77    coordinates: [  0.333333333333333,  0.062902360000000,  0.720688205000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 78    coordinates: [  0.666666666666667,  0.062902360000000,  0.720688205000000 ]    mass: 74.921600    reduced_to: 73  - 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symbol: As # 119    coordinates: [  0.333333333333333,  0.937097640000000,  0.970688205000000 ]    mass: 74.921600    reduced_to: 91  - symbol: As # 120    coordinates: [  0.666666666666667,  0.937097640000000,  0.970688205000000 ]    mass: 74.921600    reduced_to: 91born_effective_charge:- # 1 (Sr)  - [  2.133302270000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.257287670000000, -0.064993780000000 ]  - [  0.000000000000000,  0.069586850000000,  2.424263370000000 ]- # 2 (Sr)  - [  2.093442120000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.512182830000000,  0.578984280000000 ]  - [  0.000000000000000,  0.644677350000000,  1.734332100000000 ]- # 3 (Sr)  - [  2.093442120000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  3.512182830000000, -0.578984280000000 ]  - [ -0.000000000000000, -0.644677350000000,  1.734332100000000 ]- # 4 (Sr)  - [  2.133302270000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.257287670000000,  0.064993780000000 ]  - [ -0.000000000000000, -0.069586850000000,  2.424263370000000 ]- # 5 (Cd)  - [  2.281427740000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.998143320000000, -0.067013490000000 ]  - [  0.000000000000000,  0.234032240000000,  1.809491470000000 ]- # 6 (Cd)  - [  2.281427740000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.998143320000000,  0.067013490000000 ]  - [ -0.000000000000000, -0.234032240000000,  1.809491470000000 ]- # 7 (As)  - [ -2.621927320000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -3.357371180000000,  0.600846810000000 ]  - [ -0.000000000000000, -0.050216520000000, -3.308284240000000 ]- # 8 (As)  - [ -3.886244800000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.410242650000000,  0.387025470000000 ]  - [  0.000000000000000,  0.047294850000000, -2.659802710000000 ]- # 9 (As)  - [ -3.886244800000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -3.410242650000000, -0.387025470000000 ]  - [ -0.000000000000000, -0.047294850000000, -2.659802710000000 ]- # 10 (As)  - [ -2.621927320000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -3.357371180000000, -0.600846810000000 ]  - [  0.000000000000000,  0.050216520000000, -3.308284240000000 ]dielectric_constant:  - [ 19.893803360000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 18.241982390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 15.132480200000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0479381900000000, -0.0033245600000000,  0.0100469100000000 ]  - [   0.0041302100000000, -0.0037112000000000,  0.0100793400000000 ]  - [   0.0040639900000000, -0.0034392900000000,  0.0099063000000000 ]  - [  -0.0005218400000000, -0.0035729800000000,  0.0099911400000000 ]  - [   0.0003004800000000, -0.0036007800000000,  0.0099815100000000 ]  - [   0.0002996900000000, -0.0035421900000000,  0.0100015800000000 ]  - 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