# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/848e2cf3-f541-42d4-9080-86529bb5055e/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 K6Se2O9 / P4_12_12 (92) / materials id 559613](https://mdr.nims.go.jp/datasets/19ade845-fdf6-4e5a-ac7d-11b0eb66cd64)

## 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: "P4_12_12"  number: 92  Hall_symbol: "P 4abw 2nw"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.185726219999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.185726219999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.530825010000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.457869190000000,  0.500442810000000,  0.647007870000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.793726960000000,  0.776213350000000,  0.254891640000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.293726960000000,  0.723786650000000,  0.495108360000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.003935550000000,  0.475371310000000,  0.372431840000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.503935550000000,  0.024628690000000,  0.377568160000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.223786650000000,  0.206273040000000,  0.245108360000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.276213350000000,  0.706273040000000,  0.004891640000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.975371310000000,  0.496064450000000,  0.122431840000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.042130810000000,  0.000442810000000,  0.602992130000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.957869190000000,  0.999557190000000,  0.102992130000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.000442810000000,  0.042130810000000,  0.397007870000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.500442810000000,  0.457869190000000,  0.352992130000000 ]    mass: 39.098300  - symbol: K  # 13    coordinates: [  0.475371310000000,  0.003935550000000,  0.627568160000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.776213350000000,  0.793726960000000,  0.745108360000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.024628690000000,  0.503935550000000,  0.622431840000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.499557190000000,  0.542130810000000,  0.852992130000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.496064450000000,  0.975371310000000,  0.877568160000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.996064450000000,  0.524628690000000,  0.872431840000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.542130810000000,  0.499557190000000,  0.147007870000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.723786650000000,  0.293726960000000,  0.504891640000000 ]    mass: 39.098300  - symbol: K  # 21    coordinates: [  0.999557190000000,  0.957869190000000,  0.897007870000000 ]    mass: 39.098300  - symbol: K  # 22    coordinates: [  0.706273040000000,  0.276213350000000,  0.995108360000000 ]    mass: 39.098300  - symbol: K  # 23    coordinates: [  0.206273040000000,  0.223786650000000,  0.754891640000000 ]    mass: 39.098300  - symbol: K  # 24    coordinates: [  0.524628690000000,  0.996064450000000,  0.127568160000000 ]    mass: 39.098300  - symbol: Se # 25    coordinates: [  0.245073500000000,  0.754926500000000,  0.750000000000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.734195760000000,  0.265804240000000,  0.750000000000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.765804240000000,  0.765804240000000,  0.500000000000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.754926500000000,  0.245073500000000,  0.250000000000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.745073500000000,  0.745073500000000,  0.000000000000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.234195760000000,  0.234195760000000,  0.000000000000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.254926500000000,  0.254926500000000,  0.500000000000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.265804240000000,  0.734195760000000,  0.250000000000000 ]    mass: 78.960000  - symbol: O  # 33    coordinates: [  0.964098980000000,  0.736010790000000,  0.482578950000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.405930010000000,  0.405930010000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.758935240000000,  0.246983570000000,  0.146247630000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.094069990000000,  0.905930010000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.546604090000000,  0.199594050000000,  0.248076550000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.035901020000000,  0.263989210000000,  0.982578950000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.535901020000000,  0.236010790000000,  0.767421050000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.213783260000000,  0.843648150000000,  0.173591400000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.241064760000000,  0.753016430000000,  0.646247630000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.746983570000000,  0.741064760000000,  0.896247630000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.236010790000000,  0.535901020000000,  0.232578950000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.843648150000000,  0.213783260000000,  0.826408600000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.246983570000000,  0.758935240000000,  0.853752370000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.343648150000000,  0.286216740000000,  0.923591400000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.258935240000000,  0.253016430000000,  0.603752370000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.763989210000000,  0.464098980000000,  0.732578950000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.713783260000000,  0.656351850000000,  0.576408600000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.263989210000000,  0.035901020000000,  0.017421050000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.786216740000000,  0.156351850000000,  0.673591400000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.453395910000000,  0.800405950000000,  0.748076550000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.300405950000000,  0.046604090000000,  0.498076550000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.046604090000000,  0.300405950000000,  0.501923450000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.594069990000000,  0.594069990000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.253016430000000,  0.258935240000000,  0.396247630000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.699594050000000,  0.953395910000000,  0.998076550000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.464098980000000,  0.763989210000000,  0.267421050000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.736010790000000,  0.964098980000000,  0.517421050000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.286216740000000,  0.343648150000000,  0.076408600000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.741064760000000,  0.746983570000000,  0.103752370000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.800405950000000,  0.453395910000000,  0.251923450000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.156351850000000,  0.786216740000000,  0.326408600000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.753016430000000,  0.241064760000000,  0.353752370000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.199594050000000,  0.546604090000000,  0.751923450000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.656351850000000,  0.713783260000000,  0.423591400000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.905930010000000,  0.094069990000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.953395910000000,  0.699594050000000,  0.001923450000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.122163870757945,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.122163870757945,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.057042381030532 ] # c*unit_cell:  lattice:  - [     8.185726219999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.185726219999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.530825010000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.457869190000000,  0.500442810000000,  0.647007870000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.793726960000000,  0.776213350000000,  0.254891640000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.293726960000000,  0.723786650000000,  0.495108360000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.003935550000000,  0.475371310000000,  0.372431840000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.503935550000000,  0.024628690000000,  0.377568160000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.223786650000000,  0.206273040000000,  0.245108360000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.276213350000000,  0.706273040000000,  0.004891640000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.975371310000000,  0.496064450000000,  0.122431840000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.042130810000000,  0.000442810000000,  0.602992130000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.957869190000000,  0.999557190000000,  0.102992130000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.000442810000000,  0.042130810000000,  0.397007870000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.500442810000000,  0.457869190000000,  0.352992130000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.475371310000000,  0.003935550000000,  0.627568160000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.776213350000000,  0.793726960000000,  0.745108360000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.024628690000000,  0.503935550000000,  0.622431840000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.499557190000000,  0.542130810000000,  0.852992130000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.496064450000000,  0.975371310000000,  0.877568160000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.996064450000000,  0.524628690000000,  0.872431840000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.542130810000000,  0.499557190000000,  0.147007870000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.723786650000000,  0.293726960000000,  0.504891640000000 ]    mass: 39.098300    reduced_to: 20  - symbol: K  # 21    coordinates: [  0.999557190000000,  0.957869190000000,  0.897007870000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.706273040000000,  0.276213350000000,  0.995108360000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.206273040000000,  0.223786650000000,  0.754891640000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.524628690000000,  0.996064450000000,  0.127568160000000 ]    mass: 39.098300    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.245073500000000,  0.754926500000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.734195760000000,  0.265804240000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.765804240000000,  0.765804240000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.754926500000000,  0.245073500000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.745073500000000,  0.745073500000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.234195760000000,  0.234195760000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.254926500000000,  0.254926500000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.265804240000000,  0.734195760000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.964098980000000,  0.736010790000000,  0.482578950000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.405930010000000,  0.405930010000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.758935240000000,  0.246983570000000,  0.146247630000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.094069990000000,  0.905930010000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.546604090000000,  0.199594050000000,  0.248076550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.035901020000000,  0.263989210000000,  0.982578950000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.535901020000000,  0.236010790000000,  0.767421050000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.213783260000000,  0.843648150000000,  0.173591400000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.241064760000000,  0.753016430000000,  0.646247630000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.746983570000000,  0.741064760000000,  0.896247630000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.236010790000000,  0.535901020000000,  0.232578950000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.843648150000000,  0.213783260000000,  0.826408600000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.246983570000000,  0.758935240000000,  0.853752370000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.343648150000000,  0.286216740000000,  0.923591400000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.258935240000000,  0.253016430000000,  0.603752370000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.763989210000000,  0.464098980000000,  0.732578950000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.713783260000000,  0.656351850000000,  0.576408600000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.263989210000000,  0.035901020000000,  0.017421050000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.786216740000000,  0.156351850000000,  0.673591400000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.453395910000000,  0.800405950000000,  0.748076550000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.300405950000000,  0.046604090000000,  0.498076550000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.046604090000000,  0.300405950000000,  0.501923450000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.594069990000000,  0.594069990000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.253016430000000,  0.258935240000000,  0.396247630000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.699594050000000,  0.953395910000000,  0.998076550000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.464098980000000,  0.763989210000000,  0.267421050000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.736010790000000,  0.964098980000000,  0.517421050000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.286216740000000,  0.343648150000000,  0.076408600000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.741064760000000,  0.746983570000000,  0.103752370000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.800405950000000,  0.453395910000000,  0.251923450000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.156351850000000,  0.786216740000000,  0.326408600000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.753016430000000,  0.241064760000000,  0.353752370000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.199594050000000,  0.546604090000000,  0.751923450000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.656351850000000,  0.713783260000000,  0.423591400000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.905930010000000,  0.094069990000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.953395910000000,  0.699594050000000,  0.001923450000000 ]    mass: 15.999400    reduced_to: 68supercell:  lattice:  - [     8.185726219999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.185726219999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.530825010000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.457869190000000,  0.500442810000000,  0.647007870000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.793726960000000,  0.776213350000000,  0.254891640000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.293726960000000,  0.723786650000000,  0.495108360000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.003935550000000,  0.475371310000000,  0.372431840000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.503935550000000,  0.024628690000000,  0.377568160000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.223786650000000,  0.206273040000000,  0.245108360000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.276213350000000,  0.706273040000000,  0.004891640000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.975371310000000,  0.496064450000000,  0.122431840000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.042130810000000,  0.000442810000000,  0.602992130000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.957869190000000,  0.999557190000000,  0.102992130000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.000442810000000,  0.042130810000000,  0.397007870000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.500442810000000,  0.457869190000000,  0.352992130000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.475371310000000,  0.003935550000000,  0.627568160000000 ]    mass: 39.098300    reduced_to: 13  - 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