# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d7804c4f-c6c9-4b95-826a-892a1d8b92c1/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 Ca2BiAsO6 / Cmc2_1 (36) / materials id 557070](https://mdr.nims.go.jp/datasets/c03ecea0-d2e7-4845-88d0-b70b7d88809e)

## 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: "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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.428374835000000,    -5.883259540000000,     0.000000000000000 ] # a  - [     4.428374835000000,     5.883259540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.543222720000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.907931970000000,  0.697685570000000,  0.237296990000000 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.302314430000000,  0.092068030000000,  0.237296990000000 ]    mass: 40.078000  - symbol: Ca # 3    coordinates: [  0.697685570000000,  0.907931970000000,  0.737296990000000 ]    mass: 40.078000  - symbol: Ca # 4    coordinates: [  0.092068030000000,  0.302314430000000,  0.737296990000000 ]    mass: 40.078000  - symbol: Bi # 5    coordinates: [  0.592337860000000,  0.407662140000000,  0.751477060000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.407662140000000,  0.592337860000000,  0.251477060000000 ]    mass: 208.980400  - symbol: As # 7    coordinates: [  0.817107120000000,  0.182892880000000,  0.194379910000000 ]    mass: 74.921600  - symbol: As # 8    coordinates: [  0.182892880000000,  0.817107120000000,  0.694379910000000 ]    mass: 74.921600  - symbol: O  # 9    coordinates: [  0.658398160000000,  0.650286040000000,  0.490530190000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.911190900000000,  0.402601560000000,  0.076834110000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.402601560000000,  0.911190900000000,  0.576834110000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.349713960000000,  0.341601840000000,  0.490530190000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.186804280000000,  0.813195720000000,  0.000167680000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.341601840000000,  0.349713960000000,  0.990530190000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.813195720000000,  0.186804280000000,  0.500167680000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.650286040000000,  0.658398160000000,  0.990530190000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.049365050000000,  0.950634950000000,  0.570652760000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.088809100000000,  0.597398440000000,  0.576834110000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.950634950000000,  0.049365050000000,  0.070652760000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.597398440000000,  0.088809100000000,  0.076834110000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.112908238039881,    -0.084986901665739,     0.000000000000000 ] # a*  - [     0.112908238039881,     0.084986901665739,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.180400472885924 ] # c*unit_cell:  lattice:  - [     8.856749669999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.766519080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.543222720000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.802808770000000,  0.894876800000000,  0.237296990000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.197191230000000,  0.894876800000000,  0.237296990000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.802808770000000,  0.105123200000000,  0.737296990000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.197191230000000,  0.105123200000000,  0.737296990000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.302808770000000,  0.394876800000000,  0.237296990000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 6    coordinates: [  0.697191230000000,  0.394876800000000,  0.237296990000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 7    coordinates: [  0.302808770000000,  0.605123200000000,  0.737296990000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 8    coordinates: [  0.697191230000000,  0.605123200000000,  0.737296990000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Bi # 9    coordinates: [  0.500000000000000,  0.907662140000000,  0.751477060000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.500000000000000,  0.092337860000000,  0.251477060000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.000000000000000,  0.407662140000000,  0.751477060000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 12    coordinates: [  0.000000000000000,  0.592337860000000,  0.251477060000000 ]    mass: 208.980400    reduced_to: 10  - symbol: As # 13    coordinates: [  0.500000000000000,  0.682892880000000,  0.194379910000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 14    coordinates: [  0.500000000000000,  0.317107120000000,  0.694379910000000 ]    mass: 74.921600    reduced_to: 14  - symbol: As # 15    coordinates: [  0.000000000000000,  0.182892880000000,  0.194379910000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 16    coordinates: [  0.000000000000000,  0.817107120000000,  0.694379910000000 ]    mass: 74.921600    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.654342100000000,  0.995943940000000,  0.490530190000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.656896230000000,  0.745705330000000,  0.076834110000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.656896230000000,  0.254294670000000,  0.576834110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.345657900000000,  0.995943940000000,  0.490530190000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.313195720000000,  0.000167680000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.345657900000000,  0.004056060000000,  0.990530190000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.686804280000000,  0.500167680000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.654342100000000,  0.004056060000000,  0.990530190000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.450634950000000,  0.570652760000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.343103770000000,  0.254294670000000,  0.576834110000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.549365050000000,  0.070652760000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.343103770000000,  0.745705330000000,  0.076834110000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.154342100000000,  0.495943940000000,  0.490530190000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.156896230000000,  0.245705330000000,  0.076834110000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.156896230000000,  0.754294670000000,  0.576834110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.845657900000000,  0.495943940000000,  0.490530190000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.813195720000000,  0.000167680000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.845657900000000,  0.504056060000000,  0.990530190000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.186804280000000,  0.500167680000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.154342100000000,  0.504056060000000,  0.990530190000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.950634950000000,  0.570652760000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.843103770000000,  0.754294670000000,  0.576834110000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.049365050000000,  0.070652760000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.843103770000000,  0.245705330000000,  0.076834110000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [     8.856749669999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.766519080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.086445440000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.802808770000000,  0.894876800000000,  0.118648495000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.802808770000000,  0.894876800000000,  0.618648495000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.197191230000000,  0.894876800000000,  0.118648495000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.197191230000000,  0.894876800000000,  0.618648495000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 5    coordinates: [  0.802808770000000,  0.105123200000000,  0.368648495000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.802808770000000,  0.105123200000000,  0.868648495000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 7    coordinates: [  0.197191230000000,  0.105123200000000,  0.368648495000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.197191230000000,  0.105123200000000,  0.868648495000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 9    coordinates: [  0.302808770000000,  0.394876800000000,  0.118648495000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 10    coordinates: [  0.302808770000000,  0.394876800000000,  0.618648495000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 11    coordinates: [  0.697191230000000,  0.394876800000000,  0.118648495000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 12    coordinates: [  0.697191230000000,  0.394876800000000,  0.618648495000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 13    coordinates: [  0.302808770000000,  0.605123200000000,  0.368648495000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 14    coordinates: [  0.302808770000000,  0.605123200000000,  0.868648495000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 15    coordinates: [  0.697191230000000,  0.605123200000000,  0.368648495000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 16    coordinates: [  0.697191230000000,  0.605123200000000,  0.868648495000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Bi # 17    coordinates: [  0.500000000000000,  0.907662140000000,  0.375738530000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.500000000000000,  0.907662140000000,  0.875738530000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 19    coordinates: [  0.500000000000000,  0.092337860000000,  0.125738530000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.500000000000000,  0.092337860000000,  0.625738530000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 21    coordinates: [  0.000000000000000,  0.407662140000000,  0.375738530000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 22    coordinates: [  0.000000000000000,  0.407662140000000,  0.875738530000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 23    coordinates: [  0.000000000000000,  0.592337860000000,  0.125738530000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 24    coordinates: [  0.000000000000000,  0.592337860000000,  0.625738530000000 ]    mass: 208.980400    reduced_to: 19  - symbol: As # 25    coordinates: [  0.500000000000000,  0.682892880000000,  0.097189955000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 26    coordinates: [  0.500000000000000,  0.682892880000000,  0.597189955000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 27    coordinates: [  0.500000000000000,  0.317107120000000,  0.347189955000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 28    coordinates: [  0.500000000000000,  0.317107120000000,  0.847189955000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 29    coordinates: [  0.000000000000000,  0.182892880000000,  0.097189955000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 30    coordinates: [  0.000000000000000,  0.182892880000000,  0.597189955000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 31    coordinates: [  0.000000000000000,  0.817107120000000,  0.347189955000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 32    coordinates: [  0.000000000000000,  0.817107120000000,  0.847189955000000 ]    mass: 74.921600    reduced_to: 27  - symbol: O  # 33    coordinates: [  0.654342100000000,  0.995943940000000,  0.245265095000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.654342100000000,  0.995943940000000,  0.745265095000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.656896230000000,  0.745705330000000,  0.038417055000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.656896230000000,  0.745705330000000,  0.538417055000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.656896230000000,  0.254294670000000,  0.288417055000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.656896230000000,  0.254294670000000,  0.788417055000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.345657900000000,  0.995943940000000,  0.245265095000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.345657900000000,  0.995943940000000,  0.745265095000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.313195720000000,  0.000083840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.313195720000000,  0.500083840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.345657900000000,  0.004056060000000,  0.495265095000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.345657900000000,  0.004056060000000,  0.995265095000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.500000000000000,  0.686804280000000,  0.250083840000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.686804280000000,  0.750083840000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.654342100000000,  0.004056060000000,  0.495265095000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.654342100000000,  0.004056060000000,  0.995265095000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.450634950000000,  0.285326380000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.450634950000000,  0.785326380000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.343103770000000,  0.254294670000000,  0.288417055000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.343103770000000,  0.254294670000000,  0.788417055000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.500000000000000,  0.549365050000000,  0.035326380000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.549365050000000,  0.535326380000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.343103770000000,  0.745705330000000,  0.038417055000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.343103770000000,  0.745705330000000,  0.538417055000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.154342100000000,  0.495943940000000,  0.245265095000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.154342100000000,  0.495943940000000,  0.745265095000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.156896230000000,  0.245705330000000,  0.038417055000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.156896230000000,  0.245705330000000,  0.538417055000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.156896230000000,  0.754294670000000,  0.288417055000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.156896230000000,  0.754294670000000,  0.788417055000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.845657900000000,  0.495943940000000,  0.245265095000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.845657900000000,  0.495943940000000,  0.745265095000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.813195720000000,  0.000083840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.000000000000000,  0.813195720000000,  0.500083840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.845657900000000,  0.504056060000000,  0.495265095000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.845657900000000,  0.504056060000000,  0.995265095000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.186804280000000,  0.250083840000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.186804280000000,  0.750083840000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.154342100000000,  0.504056060000000,  0.495265095000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.154342100000000,  0.504056060000000,  0.995265095000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.950634950000000,  0.285326380000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.000000000000000,  0.950634950000000,  0.785326380000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 75    coordinates: [  0.843103770000000,  0.754294670000000,  0.288417055000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.843103770000000,  0.754294670000000,  0.788417055000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 77    coordinates: [  0.000000000000000,  0.049365050000000,  0.035326380000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.000000000000000,  0.049365050000000,  0.535326380000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 79    coordinates: [  0.843103770000000,  0.245705330000000,  0.038417055000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.843103770000000,  0.245705330000000,  0.538417055000000 ]    mass: 15.999400    reduced_to: 55displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0833928200000000,  0.0244655100000000,  0.0027170800000000 ]  - 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