# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6ebfd096-55ae-481c-9082-ee8f42b51183/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 K2Cd2(SO4)3 / P2_13 (198) / materials id 6276](https://mdr.nims.go.jp/datasets/2d7ccd7b-8499-4d0d-ab59-d342a8b0f93e)

## 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: "P2_13"  number: 198  Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.326813990000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.326813990000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.326813990000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.584201550000000,  0.761266540000000,  0.982359480000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.084201550000000,  0.738733460000000,  0.017640520000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.415798450000000,  0.261266540000000,  0.517640520000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.738733460000000,  0.017640520000000,  0.084201550000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.517640520000000,  0.415798450000000,  0.261266540000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.017640520000000,  0.084201550000000,  0.738733460000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.761266540000000,  0.982359480000000,  0.584201550000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.982359480000000,  0.584201550000000,  0.761266540000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.261266540000000,  0.517640520000000,  0.415798450000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.238733460000000,  0.482359480000000,  0.915798450000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.482359480000000,  0.915798450000000,  0.238733460000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.915798450000000,  0.238733460000000,  0.482359480000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.074119890000000,  0.857843170000000,  0.759215240000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.574119890000000,  0.642156830000000,  0.240784760000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.925880110000000,  0.357843170000000,  0.740784760000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.642156830000000,  0.240784760000000,  0.574119890000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.740784760000000,  0.925880110000000,  0.357843170000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.240784760000000,  0.574119890000000,  0.642156830000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.673173000000000,  0.776664060000000,  0.527637280000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.857843170000000,  0.759215240000000,  0.074119890000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.357843170000000,  0.740784760000000,  0.925880110000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.142156830000000,  0.259215240000000,  0.425880110000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.259215240000000,  0.425880110000000,  0.142156830000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.425880110000000,  0.142156830000000,  0.259215240000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.223335940000000,  0.027637280000000,  0.826827000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.723335940000000,  0.472362720000000,  0.173173000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.776664060000000,  0.527637280000000,  0.673173000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.472362720000000,  0.173173000000000,  0.723335940000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.098147840000000,  0.316291610000000,  0.007319180000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.007319180000000,  0.098147840000000,  0.316291610000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.316291610000000,  0.007319180000000,  0.098147840000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.183708390000000,  0.992680820000000,  0.598147840000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.507319180000000,  0.401852160000000,  0.683708390000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.683708390000000,  0.507319180000000,  0.401852160000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.492680820000000,  0.901852160000000,  0.816291610000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.992680820000000,  0.598147840000000,  0.183708390000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.816291610000000,  0.492680820000000,  0.901852160000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.598147840000000,  0.183708390000000,  0.992680820000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.901852160000000,  0.816291610000000,  0.492680820000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.401852160000000,  0.683708390000000,  0.507319180000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.276664060000000,  0.972362720000000,  0.326827000000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.326827000000000,  0.276664060000000,  0.972362720000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.972362720000000,  0.326827000000000,  0.276664060000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.527637280000000,  0.673173000000000,  0.776664060000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.826827000000000,  0.223335940000000,  0.027637280000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.027637280000000,  0.826827000000000,  0.223335940000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.173173000000000,  0.723335940000000,  0.472362720000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.759215240000000,  0.074119890000000,  0.857843170000000 ]    mass: 15.999400  - symbol: S  # 49    coordinates: [  0.269747780000000,  0.624936760000000,  0.510418880000000 ]    mass: 32.065000  - symbol: S  # 50    coordinates: [  0.769747780000000,  0.875063240000000,  0.489581120000000 ]    mass: 32.065000  - symbol: S  # 51    coordinates: [  0.730252220000000,  0.124936760000000,  0.989581120000000 ]    mass: 32.065000  - symbol: S  # 52    coordinates: [  0.875063240000000,  0.489581120000000,  0.769747780000000 ]    mass: 32.065000  - symbol: S  # 53    coordinates: [  0.989581120000000,  0.730252220000000,  0.124936760000000 ]    mass: 32.065000  - symbol: S  # 54    coordinates: [  0.489581120000000,  0.769747780000000,  0.875063240000000 ]    mass: 32.065000  - symbol: S  # 55    coordinates: [  0.624936760000000,  0.510418880000000,  0.269747780000000 ]    mass: 32.065000  - symbol: S  # 56    coordinates: [  0.510418880000000,  0.269747780000000,  0.624936760000000 ]    mass: 32.065000  - symbol: S  # 57    coordinates: [  0.124936760000000,  0.989581120000000,  0.730252220000000 ]    mass: 32.065000  - symbol: S  # 58    coordinates: [  0.230252220000000,  0.375063240000000,  0.010418880000000 ]    mass: 32.065000  - symbol: S  # 59    coordinates: [  0.010418880000000,  0.230252220000000,  0.375063240000000 ]    mass: 32.065000  - symbol: S  # 60    coordinates: [  0.375063240000000,  0.010418880000000,  0.230252220000000 ]    mass: 32.065000  - symbol: K  # 61    coordinates: [  0.690501420000000,  0.190501420000000,  0.309498580000000 ]    mass: 39.098300  - symbol: K  # 62    coordinates: [  0.309498580000000,  0.690501420000000,  0.190501420000000 ]    mass: 39.098300  - symbol: K  # 63    coordinates: [  0.947733040000000,  0.552266960000000,  0.447733040000000 ]    mass: 39.098300  - symbol: K  # 64    coordinates: [  0.809498580000000,  0.809498580000000,  0.809498580000000 ]    mass: 39.098300  - symbol: K  # 65    coordinates: [  0.052266960000000,  0.052266960000000,  0.052266960000000 ]    mass: 39.098300  - symbol: K  # 66    coordinates: [  0.447733040000000,  0.947733040000000,  0.552266960000000 ]    mass: 39.098300  - symbol: K  # 67    coordinates: [  0.552266960000000,  0.447733040000000,  0.947733040000000 ]    mass: 39.098300  - symbol: K  # 68    coordinates: [  0.190501420000000,  0.309498580000000,  0.690501420000000 ]    mass: 39.098300  - symbol: Cd # 69    coordinates: [  0.326507010000000,  0.326507010000000,  0.326507010000000 ]    mass: 112.411000  - symbol: Cd # 70    coordinates: [  0.173492990000000,  0.673492990000000,  0.826507010000000 ]    mass: 112.411000  - symbol: Cd # 71    coordinates: [  0.826507010000000,  0.173492990000000,  0.673492990000000 ]    mass: 112.411000  - symbol: Cd # 72    coordinates: [  0.673492990000000,  0.826507010000000,  0.173492990000000 ]    mass: 112.411000  - symbol: Cd # 73    coordinates: [  0.418158010000000,  0.081841990000000,  0.918158010000000 ]    mass: 112.411000  - symbol: Cd # 74    coordinates: [  0.081841990000000,  0.918158010000000,  0.418158010000000 ]    mass: 112.411000  - symbol: Cd # 75    coordinates: [  0.581841990000000,  0.581841990000000,  0.581841990000000 ]    mass: 112.411000  - symbol: Cd # 76    coordinates: [  0.918158010000000,  0.418158010000000,  0.081841990000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [     0.096835287337252,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.096835287337252,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.096835287337252 ] # c*unit_cell:  lattice:  - [    10.326813990000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.326813990000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.326813990000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.584201550000000,  0.761266540000000,  0.982359480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.084201550000000,  0.738733460000000,  0.017640520000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.415798450000000,  0.261266540000000,  0.517640520000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.738733460000000,  0.017640520000000,  0.084201550000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.517640520000000,  0.415798450000000,  0.261266540000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.017640520000000,  0.084201550000000,  0.738733460000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.761266540000000,  0.982359480000000,  0.584201550000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.982359480000000,  0.584201550000000,  0.761266540000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.261266540000000,  0.517640520000000,  0.415798450000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.238733460000000,  0.482359480000000,  0.915798450000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.482359480000000,  0.915798450000000,  0.238733460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.915798450000000,  0.238733460000000,  0.482359480000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.074119890000000,  0.857843170000000,  0.759215240000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.574119890000000,  0.642156830000000,  0.240784760000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.925880110000000,  0.357843170000000,  0.740784760000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.642156830000000,  0.240784760000000,  0.574119890000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.740784760000000,  0.925880110000000,  0.357843170000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.240784760000000,  0.574119890000000,  0.642156830000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.673173000000000,  0.776664060000000,  0.527637280000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.857843170000000,  0.759215240000000,  0.074119890000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.357843170000000,  0.740784760000000,  0.925880110000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.142156830000000,  0.259215240000000,  0.425880110000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.259215240000000,  0.425880110000000,  0.142156830000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.425880110000000,  0.142156830000000,  0.259215240000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.223335940000000,  0.027637280000000,  0.826827000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.723335940000000,  0.472362720000000,  0.173173000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.776664060000000,  0.527637280000000,  0.673173000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.472362720000000,  0.173173000000000,  0.723335940000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.098147840000000,  0.316291610000000,  0.007319180000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.007319180000000,  0.098147840000000,  0.316291610000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.316291610000000,  0.007319180000000,  0.098147840000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.183708390000000,  0.992680820000000,  0.598147840000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.507319180000000,  0.401852160000000,  0.683708390000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.683708390000000,  0.507319180000000,  0.401852160000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.492680820000000,  0.901852160000000,  0.816291610000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.992680820000000,  0.598147840000000,  0.183708390000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.816291610000000,  0.492680820000000,  0.901852160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.598147840000000,  0.183708390000000,  0.992680820000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.901852160000000,  0.816291610000000,  0.492680820000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.401852160000000,  0.683708390000000,  0.507319180000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.276664060000000,  0.972362720000000,  0.326827000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.326827000000000,  0.276664060000000,  0.972362720000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.972362720000000,  0.326827000000000,  0.276664060000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.527637280000000,  0.673173000000000,  0.776664060000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.826827000000000,  0.223335940000000,  0.027637280000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.027637280000000,  0.826827000000000,  0.223335940000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.173173000000000,  0.723335940000000,  0.472362720000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.759215240000000,  0.074119890000000,  0.857843170000000 ]    mass: 15.999400    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.269747780000000,  0.624936760000000,  0.510418880000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.769747780000000,  0.875063240000000,  0.489581120000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.730252220000000,  0.124936760000000,  0.989581120000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.875063240000000,  0.489581120000000,  0.769747780000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.989581120000000,  0.730252220000000,  0.124936760000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.489581120000000,  0.769747780000000,  0.875063240000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.624936760000000,  0.510418880000000,  0.269747780000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.510418880000000,  0.269747780000000,  0.624936760000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.124936760000000,  0.989581120000000,  0.730252220000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.230252220000000,  0.375063240000000,  0.010418880000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.010418880000000,  0.230252220000000,  0.375063240000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.375063240000000,  0.010418880000000,  0.230252220000000 ]    mass: 32.065000    reduced_to: 60  - symbol: K  # 61    coordinates: [  0.690501420000000,  0.190501420000000,  0.309498580000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.309498580000000,  0.690501420000000,  0.190501420000000 ]    mass: 39.098300    reduced_to: 62  - symbol: K  # 63    coordinates: [  0.947733040000000,  0.552266960000000,  0.447733040000000 ]    mass: 39.098300    reduced_to: 63  - symbol: K  # 64    coordinates: [  0.809498580000000,  0.809498580000000,  0.809498580000000 ]    mass: 39.098300    reduced_to: 64  - symbol: K  # 65    coordinates: [  0.052266960000000,  0.052266960000000,  0.052266960000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 66    coordinates: [  0.447733040000000,  0.947733040000000,  0.552266960000000 ]    mass: 39.098300    reduced_to: 66  - symbol: K  # 67    coordinates: [  0.552266960000000,  0.447733040000000,  0.947733040000000 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 68    coordinates: [  0.190501420000000,  0.309498580000000,  0.690501420000000 ]    mass: 39.098300    reduced_to: 68  - symbol: Cd # 69    coordinates: [  0.326507010000000,  0.326507010000000,  0.326507010000000 ]    mass: 112.411000    reduced_to: 69  - symbol: Cd # 70    coordinates: [  0.173492990000000,  0.673492990000000,  0.826507010000000 ]    mass: 112.411000    reduced_to: 70  - symbol: Cd # 71    coordinates: [  0.826507010000000,  0.173492990000000,  0.673492990000000 ]    mass: 112.411000    reduced_to: 71  - symbol: Cd # 72    coordinates: [  0.673492990000000,  0.826507010000000,  0.173492990000000 ]    mass: 112.411000    reduced_to: 72  - symbol: Cd # 73    coordinates: [  0.418158010000000,  0.081841990000000,  0.918158010000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 74    coordinates: [  0.081841990000000,  0.918158010000000,  0.418158010000000 ]    mass: 112.411000    reduced_to: 74  - symbol: Cd # 75    coordinates: [  0.581841990000000,  0.581841990000000,  0.581841990000000 ]    mass: 112.411000    reduced_to: 75  - symbol: Cd # 76    coordinates: [  0.918158010000000,  0.418158010000000,  0.081841990000000 ]    mass: 112.411000    reduced_to: 76supercell:  lattice:  - [    10.326813990000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.326813990000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.326813990000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.584201550000000,  0.761266540000000,  0.982359480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.084201550000000,  0.738733460000000,  0.017640520000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.415798450000000,  0.261266540000000,  0.517640520000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.738733460000000,  0.017640520000000,  0.084201550000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.517640520000000,  0.415798450000000,  0.261266540000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.017640520000000,  0.084201550000000,  0.738733460000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.761266540000000,  0.982359480000000,  0.584201550000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.982359480000000,  0.584201550000000,  0.761266540000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.261266540000000,  0.517640520000000,  0.415798450000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.238733460000000,  0.482359480000000,  0.915798450000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.482359480000000,  0.915798450000000,  0.238733460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.915798450000000,  0.238733460000000,  0.482359480000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.074119890000000,  0.857843170000000,  0.759215240000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.574119890000000,  0.642156830000000,  0.240784760000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.925880110000000,  0.357843170000000,  0.740784760000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.642156830000000,  0.240784760000000,  0.574119890000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.740784760000000,  0.925880110000000,  0.357843170000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.240784760000000,  0.574119890000000,  0.642156830000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.673173000000000,  0.776664060000000,  0.527637280000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.857843170000000,  0.759215240000000,  0.074119890000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.357843170000000,  0.740784760000000,  0.925880110000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.142156830000000,  0.259215240000000,  0.425880110000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.259215240000000,  0.425880110000000,  0.142156830000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.425880110000000,  0.142156830000000,  0.259215240000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.223335940000000,  0.027637280000000,  0.826827000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.723335940000000,  0.472362720000000,  0.173173000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.776664060000000,  0.527637280000000,  0.673173000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.472362720000000,  0.173173000000000,  0.723335940000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.098147840000000,  0.316291610000000,  0.007319180000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.007319180000000,  0.098147840000000,  0.316291610000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.316291610000000,  0.007319180000000,  0.098147840000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.183708390000000,  0.992680820000000,  0.598147840000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.507319180000000,  0.401852160000000,  0.683708390000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.683708390000000,  0.507319180000000,  0.401852160000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.492680820000000,  0.901852160000000,  0.816291610000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.992680820000000,  0.598147840000000,  0.183708390000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.816291610000000,  0.492680820000000,  0.901852160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.598147840000000,  0.183708390000000,  0.992680820000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.901852160000000,  0.816291610000000,  0.492680820000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.401852160000000,  0.683708390000000,  0.507319180000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.276664060000000,  0.972362720000000,  0.326827000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.326827000000000,  0.276664060000000,  0.972362720000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.972362720000000,  0.326827000000000,  0.276664060000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.527637280000000,  0.673173000000000,  0.776664060000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.826827000000000,  0.223335940000000,  0.027637280000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.027637280000000,  0.826827000000000,  0.223335940000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.173173000000000,  0.723335940000000,  0.472362720000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.759215240000000,  0.074119890000000,  0.857843170000000 ]    mass: 15.999400    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.269747780000000,  0.624936760000000,  0.510418880000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.769747780000000,  0.875063240000000,  0.489581120000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.730252220000000,  0.124936760000000,  0.989581120000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.875063240000000,  0.489581120000000,  0.769747780000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.989581120000000,  0.730252220000000,  0.124936760000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.489581120000000,  0.769747780000000,  0.875063240000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.624936760000000,  0.510418880000000,  0.269747780000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.510418880000000,  0.269747780000000,  0.624936760000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.124936760000000,  0.989581120000000,  0.730252220000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.230252220000000,  0.375063240000000,  0.010418880000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.010418880000000,  0.230252220000000,  0.375063240000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.375063240000000,  0.010418880000000,  0.230252220000000 ]    mass: 32.065000    reduced_to: 60  - symbol: K  # 61    coordinates: [  0.690501420000000,  0.190501420000000,  0.309498580000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.309498580000000,  0.690501420000000,  0.190501420000000 ]    mass: 39.098300    reduced_to: 62  - symbol: K  # 63    coordinates: [  0.947733040000000,  0.552266960000000,  0.447733040000000 ]    mass: 39.098300    reduced_to: 63  - symbol: K  # 64    coordinates: [  0.809498580000000,  0.809498580000000,  0.809498580000000 ]    mass: 39.098300    reduced_to: 64  - symbol: K  # 65    coordinates: [  0.052266960000000,  0.052266960000000,  0.052266960000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 66    coordinates: [  0.447733040000000,  0.947733040000000,  0.552266960000000 ]    mass: 39.098300    reduced_to: 66  - symbol: K  # 67    coordinates: [  0.552266960000000,  0.447733040000000,  0.947733040000000 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 68    coordinates: [  0.190501420000000,  0.309498580000000,  0.690501420000000 ]    mass: 39.098300    reduced_to: 68  - symbol: Cd # 69    coordinates: [  0.326507010000000,  0.326507010000000,  0.326507010000000 ]    mass: 112.411000    reduced_to: 69  - symbol: Cd # 70    coordinates: [  0.173492990000000,  0.673492990000000,  0.826507010000000 ]    mass: 112.411000    reduced_to: 70  - symbol: Cd # 71    coordinates: [  0.826507010000000,  0.173492990000000,  0.673492990000000 ]    mass: 112.411000    reduced_to: 71  - symbol: Cd # 72    coordinates: [  0.673492990000000,  0.826507010000000,  0.173492990000000 ]    mass: 112.411000    reduced_to: 72  - symbol: Cd # 73    coordinates: [  0.418158010000000,  0.081841990000000,  0.918158010000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 74    coordinates: [  0.081841990000000,  0.918158010000000,  0.418158010000000 ]    mass: 112.411000    reduced_to: 74  - symbol: Cd # 75    coordinates: [  0.581841990000000,  0.581841990000000,  0.581841990000000 ]    mass: 112.411000    reduced_to: 75  - symbol: Cd # 76    coordinates: [  0.918158010000000,  0.418158010000000,  0.081841990000000 ]    mass: 112.411000    reduced_to: 76displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2281749900000000,  0.0050234200000000, -0.2002204700000000 ]  - [   0.0051140400000000, -0.0000196300000000, -0.0038191300000000 ]  - [   0.0006075800000000, -0.0002745600000000,  0.0002753900000000 ]  - [   0.0013333200000000,  0.0067879300000000, -0.0030227300000000 ]  - [  -0.0016232200000000, -0.0012820100000000,  0.0000471100000000 ]  - [   0.0012491700000000, -0.0020322500000000,  0.0003832800000000 ]  - [  -0.0005054600000000,  0.0004984100000000, -0.0003736100000000 ]  - [   0.0018242200000000, -0.0003765700000000, -0.0007849700000000 ]  - [  -0.0002010600000000,  0.0003496600000000,  0.0020342900000000 ]  - [   0.0009969900000000,  0.0036657600000000, -0.0012703000000000 ]  - [  -0.0037769600000000,  0.0030137000000000,  0.0006081400000000 ]  - [   0.0009031200000000,  0.0002330400000000,  0.0005475800000000 ]  - [   0.0019362800000000, -0.0012499100000000,  0.0002613900000000 ]  - [  -0.0014125800000000, -0.0059433100000000,  0.0040696000000000 ]  - [   0.0007321200000000,  0.0004967800000000, -0.0001108400000000 ]  - [  -0.0018399900000000,  0.0008640000000000,  0.0003652800000000 ]  - 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