# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/25443e8a-97d4-48fd-b3f1-a5be2bd7bf62/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 K2PdSe10 / I-42d (122) / materials id 505138](https://mdr.nims.go.jp/datasets/406d0e52-2e0c-486a-95eb-c6adc3f9a6f9)

## 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: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -7.857763710000000,     7.857763710000000,     6.156866880000000 ] # a  - [     7.857763710000000,    -7.857763710000000,     6.156866880000000 ] # b  - [     7.857763710000000,     7.857763710000000,    -6.156866880000000 ] # c  points:  - symbol: Pd # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000  - symbol: Pd # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000  - symbol: Pd # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000  - symbol: Pd # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000  - symbol: Se # 5    coordinates: [  0.444407190000000,  0.365765800000000,  0.794760310000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.571005490000000,  0.649646880000000,  0.205239690000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.178994510000000,  0.884234200000000,  0.578641390000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.305592810000000,  0.600353120000000,  0.421358610000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.518742950000000,  0.230571000000000,  0.806071030000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.424499970000000,  0.712671920000000,  0.193928970000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.325500030000000,  0.019429000000000,  0.788171950000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.231257050000000,  0.537328080000000,  0.211828050000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.634234200000000,  0.428994510000000,  0.078641390000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.350353120000000,  0.555592810000000,  0.921358610000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.399646880000000,  0.821005490000000,  0.705239690000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.115765800000000,  0.694407190000000,  0.294760310000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.769429000000000,  0.575500030000000,  0.288171950000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.287328080000000,  0.481257050000000,  0.711828050000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.462671920000000,  0.674499970000000,  0.693928970000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.980571000000000,  0.768742950000000,  0.306071030000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.762048540000000,  0.410350090000000,  0.661448130000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.748901960000000,  0.100600410000000,  0.338551870000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.001098040000000,  0.839649910000000,  0.851698450000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.987951460000000,  0.149399590000000,  0.148301550000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.542350160000000,  0.997747610000000,  0.167376930000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.830370680000000,  0.374973230000000,  0.832623070000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.919629320000000,  0.252252390000000,  0.044602550000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.207649840000000,  0.875026770000000,  0.955397450000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.594743030000000,  0.155666910000000,  0.078161680000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.077505230000000,  0.516581350000000,  0.921838320000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.672494770000000,  0.094333090000000,  0.939076120000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.155256970000000,  0.733418650000000,  0.060923880000000 ]    mass: 78.960000  - symbol: Se # 33    coordinates: [  0.899399590000000,  0.237951460000000,  0.648301550000000 ]    mass: 78.960000  - symbol: Se # 34    coordinates: [  0.589649910000000,  0.251098040000000,  0.351698450000000 ]    mass: 78.960000  - symbol: Se # 35    coordinates: [  0.160350090000000,  0.012048540000000,  0.161448130000000 ]    mass: 78.960000  - symbol: Se # 36    coordinates: [  0.850600410000000,  0.998901960000000,  0.838551870000000 ]    mass: 78.960000  - symbol: Se # 37    coordinates: [  0.002252390000000,  0.169629320000000,  0.544602550000000 ]    mass: 78.960000  - symbol: Se # 38    coordinates: [  0.625026770000000,  0.457649840000000,  0.455397450000000 ]    mass: 78.960000  - symbol: Se # 39    coordinates: [  0.124973230000000,  0.080370680000000,  0.332623070000000 ]    mass: 78.960000  - symbol: Se # 40    coordinates: [  0.747747610000000,  0.792350160000000,  0.667376930000000 ]    mass: 78.960000  - symbol: Se # 41    coordinates: [  0.483418650000000,  0.405256970000000,  0.560923880000000 ]    mass: 78.960000  - symbol: Se # 42    coordinates: [  0.844333090000000,  0.922494770000000,  0.439076120000000 ]    mass: 78.960000  - symbol: Se # 43    coordinates: [  0.905666910000000,  0.844743030000000,  0.578161680000000 ]    mass: 78.960000  - symbol: Se # 44    coordinates: [  0.266581350000000,  0.327505230000000,  0.421838320000000 ]    mass: 78.960000  - symbol: K  # 45    coordinates: [  0.838430080000000,  0.643703140000000,  0.983376260000000 ]    mass: 39.098300  - symbol: K  # 46    coordinates: [  0.660326880000000,  0.855053820000000,  0.016623740000000 ]    mass: 39.098300  - symbol: K  # 47    coordinates: [  0.089673120000000,  0.606296860000000,  0.694726940000000 ]    mass: 39.098300  - symbol: K  # 48    coordinates: [  0.911569920000000,  0.394946180000000,  0.305273060000000 ]    mass: 39.098300  - symbol: K  # 49    coordinates: [  0.393703140000000,  0.088430080000000,  0.483376260000000 ]    mass: 39.098300  - symbol: K  # 50    coordinates: [  0.605053820000000,  0.910326880000000,  0.516623740000000 ]    mass: 39.098300  - symbol: K  # 51    coordinates: [  0.144946180000000,  0.161569920000000,  0.805273060000000 ]    mass: 39.098300  - symbol: K  # 52    coordinates: [  0.356296860000000,  0.339673120000000,  0.194726940000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.063631335638623,     0.081210136542696 ] # a*  - [     0.063631335638623,     0.000000000000000,     0.081210136542696 ] # b*  - [     0.063631335638623,     0.063631335638623,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    15.715527420000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.715527420000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.313733760000000 ] # c  points:  - symbol: Pd # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 2  - symbol: Pd # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 3  - symbol: Pd # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 4  - symbol: Pd # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 2  - symbol: Pd # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 3  - symbol: Pd # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 4  - symbol: Se # 9    coordinates: [  0.358059460000000,  0.436700850000000,  0.007706340000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.641940540000000,  0.563299150000000,  0.007706340000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.141940540000000,  0.436700850000000,  0.742293660000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.858059460000000,  0.563299150000000,  0.742293660000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.758949540000000,  0.047121490000000,  0.471621460000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.741050460000000,  0.452878510000000,  0.971621460000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.741050460000000,  0.047121490000000,  0.278378540000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.758949540000000,  0.452878510000000,  0.778378540000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.436700850000000,  0.641940540000000,  0.992293660000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.563299150000000,  0.358059460000000,  0.992293660000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.063299150000000,  0.641940540000000,  0.757706340000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.936700850000000,  0.358059460000000,  0.757706340000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.547121490000000,  0.741050460000000,  0.028378540000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.952878510000000,  0.758949540000000,  0.528378540000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.952878510000000,  0.741050460000000,  0.721621460000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.547121490000000,  0.758949540000000,  0.221621460000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.154874840000000,  0.506573290000000,  0.255475250000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.845125160000000,  0.493426710000000,  0.255475250000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.345125160000000,  0.506573290000000,  0.494524750000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.654874840000000,  0.493426710000000,  0.494524750000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.811387190000000,  0.355989740000000,  0.186360420000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.688612810000000,  0.144010260000000,  0.686360420000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.688612810000000,  0.355989740000000,  0.563639580000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.811387190000000,  0.144010260000000,  0.063639580000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.819542780000000,  0.258618900000000,  0.336124130000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.680457220000000,  0.241381100000000,  0.836124130000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.680457220000000,  0.258618900000000,  0.413875870000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.819542780000000,  0.241381100000000,  0.913875870000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 37    coordinates: [  0.993426710000000,  0.654874840000000,  0.244524750000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.006573290000000,  0.345125160000000,  0.244524750000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 39    coordinates: [  0.506573290000000,  0.654874840000000,  0.505475250000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.493426710000000,  0.345125160000000,  0.505475250000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 41    coordinates: [  0.855989740000000,  0.688612810000000,  0.313639580000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.644010260000000,  0.811387190000000,  0.813639580000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 43    coordinates: [  0.644010260000000,  0.688612810000000,  0.436360420000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.855989740000000,  0.811387190000000,  0.936360420000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 45    coordinates: [  0.741381100000000,  0.819542780000000,  0.663875870000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.758618900000000,  0.680457220000000,  0.163875870000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 47    coordinates: [  0.758618900000000,  0.819542780000000,  0.086124130000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.741381100000000,  0.680457220000000,  0.586124130000000 ]    mass: 78.960000    reduced_to: 48  - symbol: Se # 49    coordinates: [  0.858059460000000,  0.936700850000000,  0.507706340000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 50    coordinates: [  0.141940540000000,  0.063299150000000,  0.507706340000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 51    coordinates: [  0.641940540000000,  0.936700850000000,  0.242293660000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 52    coordinates: [  0.358059460000000,  0.063299150000000,  0.242293660000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 53    coordinates: [  0.258949540000000,  0.547121490000000,  0.971621460000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 54    coordinates: [  0.241050460000000,  0.952878510000000,  0.471621460000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 55    coordinates: [  0.241050460000000,  0.547121490000000,  0.778378540000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 56    coordinates: [  0.258949540000000,  0.952878510000000,  0.278378540000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 57    coordinates: [  0.936700850000000,  0.141940540000000,  0.492293660000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 58    coordinates: [  0.063299150000000,  0.858059460000000,  0.492293660000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 59    coordinates: [  0.563299150000000,  0.141940540000000,  0.257706340000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 60    coordinates: [  0.436700850000000,  0.858059460000000,  0.257706340000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 61    coordinates: [  0.047121490000000,  0.241050460000000,  0.528378540000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 62    coordinates: [  0.452878510000000,  0.258949540000000,  0.028378540000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 63    coordinates: [  0.452878510000000,  0.241050460000000,  0.221621460000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 64    coordinates: [  0.047121490000000,  0.258949540000000,  0.721621460000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 65    coordinates: [  0.654874840000000,  0.006573290000000,  0.755475250000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 66    coordinates: [  0.345125160000000,  0.993426710000000,  0.755475250000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 67    coordinates: [  0.845125160000000,  0.006573290000000,  0.994524750000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 68    coordinates: [  0.154874840000000,  0.993426710000000,  0.994524750000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 69    coordinates: [  0.311387190000000,  0.855989740000000,  0.686360420000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 70    coordinates: [  0.188612810000000,  0.644010260000000,  0.186360420000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 71    coordinates: [  0.188612810000000,  0.855989740000000,  0.063639580000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 72    coordinates: [  0.311387190000000,  0.644010260000000,  0.563639580000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 73    coordinates: [  0.319542780000000,  0.758618900000000,  0.836124130000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 74    coordinates: [  0.180457220000000,  0.741381100000000,  0.336124130000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 75    coordinates: [  0.180457220000000,  0.758618900000000,  0.913875870000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 76    coordinates: [  0.319542780000000,  0.741381100000000,  0.413875870000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 77    coordinates: [  0.493426710000000,  0.154874840000000,  0.744524750000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 78    coordinates: [  0.506573290000000,  0.845125160000000,  0.744524750000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 79    coordinates: [  0.006573290000000,  0.154874840000000,  0.005475250000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 80    coordinates: [  0.993426710000000,  0.845125160000000,  0.005475250000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 81    coordinates: [  0.355989740000000,  0.188612810000000,  0.813639580000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 82    coordinates: [  0.144010260000000,  0.311387190000000,  0.313639580000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 83    coordinates: [  0.144010260000000,  0.188612810000000,  0.936360420000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 84    coordinates: [  0.355989740000000,  0.311387190000000,  0.436360420000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 85    coordinates: [  0.241381100000000,  0.319542780000000,  0.163875870000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 86    coordinates: [  0.258618900000000,  0.180457220000000,  0.663875870000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 87    coordinates: [  0.258618900000000,  0.319542780000000,  0.586124130000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 88    coordinates: [  0.241381100000000,  0.180457220000000,  0.086124130000000 ]    mass: 78.960000    reduced_to: 48  - symbol: K  # 89    coordinates: [  0.394324660000000,  0.589051600000000,  0.249378480000000 ]    mass: 39.098300    reduced_to: 89  - symbol: K  # 90    coordinates: [  0.605675340000000,  0.410948400000000,  0.249378480000000 ]    mass: 39.098300    reduced_to: 90  - symbol: K  # 91    coordinates: [  0.105675340000000,  0.589051600000000,  0.500621520000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 92    coordinates: [  0.894324660000000,  0.410948400000000,  0.500621520000000 ]    mass: 39.098300    reduced_to: 92  - symbol: K  # 93    coordinates: [  0.089051600000000,  0.394324660000000,  0.999378480000000 ]    mass: 39.098300    reduced_to: 93  - symbol: K  # 94    coordinates: [  0.910948400000000,  0.605675340000000,  0.999378480000000 ]    mass: 39.098300    reduced_to: 94  - symbol: K  # 95    coordinates: [  0.410948400000000,  0.394324660000000,  0.750621520000000 ]    mass: 39.098300    reduced_to: 95  - symbol: K  # 96    coordinates: [  0.589051600000000,  0.605675340000000,  0.750621520000000 ]    mass: 39.098300    reduced_to: 96  - symbol: K  # 97    coordinates: [  0.894324660000000,  0.089051600000000,  0.749378480000000 ]    mass: 39.098300    reduced_to: 89  - symbol: K  # 98    coordinates: [  0.105675340000000,  0.910948400000000,  0.749378480000000 ]    mass: 39.098300    reduced_to: 90  - symbol: K  # 99    coordinates: [  0.605675340000000,  0.089051600000000,  0.000621520000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 100    coordinates: [  0.394324660000000,  0.910948400000000,  0.000621520000000 ]    mass: 39.098300    reduced_to: 92  - symbol: K  # 101    coordinates: [  0.589051600000000,  0.894324660000000,  0.499378480000000 ]    mass: 39.098300    reduced_to: 93  - symbol: K  # 102    coordinates: [  0.410948400000000,  0.105675340000000,  0.499378480000000 ]    mass: 39.098300    reduced_to: 94  - symbol: K  # 103    coordinates: [  0.910948400000000,  0.894324660000000,  0.250621520000000 ]    mass: 39.098300    reduced_to: 95  - symbol: K  # 104    coordinates: [  0.089051600000000,  0.105675340000000,  0.250621520000000 ]    mass: 39.098300    reduced_to: 96supercell:  lattice:  - [    15.715527420000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.715527420000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.313733760000000 ] # c  points:  - symbol: Pd # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 2  - symbol: Pd # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 3  - symbol: Pd # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 4  - symbol: Pd # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 2  - symbol: Pd # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 3  - symbol: Pd # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 4  - symbol: Se # 9    coordinates: [  0.358059460000000,  0.436700850000000,  0.007706340000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.641940540000000,  0.563299150000000,  0.007706340000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.141940540000000,  0.436700850000000,  0.742293660000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.858059460000000,  0.563299150000000,  0.742293660000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.758949540000000,  0.047121490000000,  0.471621460000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.741050460000000,  0.452878510000000,  0.971621460000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.741050460000000,  0.047121490000000,  0.278378540000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.758949540000000,  0.452878510000000,  0.778378540000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.436700850000000,  0.641940540000000,  0.992293660000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.563299150000000,  0.358059460000000,  0.992293660000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.063299150000000,  0.641940540000000,  0.757706340000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.936700850000000,  0.358059460000000,  0.757706340000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.547121490000000,  0.741050460000000,  0.028378540000000 ]    mass: 78.960000    reduced_to: 21  - 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symbol: Se # 30    coordinates: [  0.688612810000000,  0.144010260000000,  0.686360420000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.688612810000000,  0.355989740000000,  0.563639580000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.811387190000000,  0.144010260000000,  0.063639580000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.819542780000000,  0.258618900000000,  0.336124130000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.680457220000000,  0.241381100000000,  0.836124130000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.680457220000000,  0.258618900000000,  0.413875870000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.819542780000000,  0.241381100000000,  0.913875870000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 37    coordinates: [  0.993426710000000,  0.654874840000000,  0.244524750000000 ]    mass: 78.960000    reduced_to: 37  - 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symbol: Se # 54    coordinates: [  0.241050460000000,  0.952878510000000,  0.471621460000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 55    coordinates: [  0.241050460000000,  0.547121490000000,  0.778378540000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 56    coordinates: [  0.258949540000000,  0.952878510000000,  0.278378540000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 57    coordinates: [  0.936700850000000,  0.141940540000000,  0.492293660000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 58    coordinates: [  0.063299150000000,  0.858059460000000,  0.492293660000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 59    coordinates: [  0.563299150000000,  0.141940540000000,  0.257706340000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 60    coordinates: [  0.436700850000000,  0.858059460000000,  0.257706340000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 61    coordinates: [  0.047121490000000,  0.241050460000000,  0.528378540000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 62    coordinates: [  0.452878510000000,  0.258949540000000,  0.028378540000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 63    coordinates: [  0.452878510000000,  0.241050460000000,  0.221621460000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 64    coordinates: [  0.047121490000000,  0.258949540000000,  0.721621460000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 65    coordinates: [  0.654874840000000,  0.006573290000000,  0.755475250000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 66    coordinates: [  0.345125160000000,  0.993426710000000,  0.755475250000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 67    coordinates: [  0.845125160000000,  0.006573290000000,  0.994524750000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 68    coordinates: [  0.154874840000000,  0.993426710000000,  0.994524750000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 69    coordinates: [  0.311387190000000,  0.855989740000000,  0.686360420000000 ]    mass: 78.960000    reduced_to: 29  - 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symbol: Se # 78    coordinates: [  0.506573290000000,  0.845125160000000,  0.744524750000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 79    coordinates: [  0.006573290000000,  0.154874840000000,  0.005475250000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 80    coordinates: [  0.993426710000000,  0.845125160000000,  0.005475250000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 81    coordinates: [  0.355989740000000,  0.188612810000000,  0.813639580000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 82    coordinates: [  0.144010260000000,  0.311387190000000,  0.313639580000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 83    coordinates: [  0.144010260000000,  0.188612810000000,  0.936360420000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 84    coordinates: [  0.355989740000000,  0.311387190000000,  0.436360420000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 85    coordinates: [  0.241381100000000,  0.319542780000000,  0.163875870000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 86    coordinates: [  0.258618900000000,  0.180457220000000,  0.663875870000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 87    coordinates: [  0.258618900000000,  0.319542780000000,  0.586124130000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 88    coordinates: [  0.241381100000000,  0.180457220000000,  0.086124130000000 ]    mass: 78.960000    reduced_to: 48  - symbol: K  # 89    coordinates: [  0.394324660000000,  0.589051600000000,  0.249378480000000 ]    mass: 39.098300    reduced_to: 89  - symbol: K  # 90    coordinates: [  0.605675340000000,  0.410948400000000,  0.249378480000000 ]    mass: 39.098300    reduced_to: 90  - symbol: K  # 91    coordinates: [  0.105675340000000,  0.589051600000000,  0.500621520000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 92    coordinates: [  0.894324660000000,  0.410948400000000,  0.500621520000000 ]    mass: 39.098300    reduced_to: 92  - symbol: K  # 93    coordinates: [  0.089051600000000,  0.394324660000000,  0.999378480000000 ]    mass: 39.098300    reduced_to: 93  - symbol: K  # 94    coordinates: [  0.910948400000000,  0.605675340000000,  0.999378480000000 ]    mass: 39.098300    reduced_to: 94  - symbol: K  # 95    coordinates: [  0.410948400000000,  0.394324660000000,  0.750621520000000 ]    mass: 39.098300    reduced_to: 95  - symbol: K  # 96    coordinates: [  0.589051600000000,  0.605675340000000,  0.750621520000000 ]    mass: 39.098300    reduced_to: 96  - symbol: K  # 97    coordinates: [  0.894324660000000,  0.089051600000000,  0.749378480000000 ]    mass: 39.098300    reduced_to: 89  - symbol: K  # 98    coordinates: [  0.105675340000000,  0.910948400000000,  0.749378480000000 ]    mass: 39.098300    reduced_to: 90  - symbol: K  # 99    coordinates: [  0.605675340000000,  0.089051600000000,  0.000621520000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 100    coordinates: [  0.394324660000000,  0.910948400000000,  0.000621520000000 ]    mass: 39.098300    reduced_to: 92  - symbol: K  # 101    coordinates: [  0.589051600000000,  0.894324660000000,  0.499378480000000 ]    mass: 39.098300    reduced_to: 93  - 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