# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1584d34-e81a-4256-9109-2bb92dfa3e8d/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 K2ZnCl4 / Pna2_1 (33) / materials id 647575](https://mdr.nims.go.jp/datasets/e2d84169-69f0-4b49-842d-2defa1c6c84b)

## 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: "Pna2_1"  number: 33  Hall_symbol: "P 2c -2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    26.722256529999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.361467780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.198709850000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.832136340000000,  0.186484760000000,  0.278450100000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.042275110000000,  0.916392510000000,  0.216187570000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.667863660000000,  0.686484760000000,  0.778450100000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.209507550000000,  0.580837770000000,  0.278491760000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.666514570000000,  0.318926090000000,  0.269153020000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.119873510000000,  0.418143120000000,  0.726932780000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.332136340000000,  0.313515240000000,  0.278450100000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.167863660000000,  0.813515240000000,  0.778450100000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.880126490000000,  0.581856880000000,  0.226932780000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.000093620000000,  0.687638340000000,  0.702783850000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.500093620000000,  0.812361660000000,  0.702783850000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.999906380000000,  0.312361660000000,  0.202783850000000 ]    mass: 39.098300  - symbol: K  # 13    coordinates: [  0.499906380000000,  0.187638340000000,  0.202783850000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.166514570000000,  0.181073910000000,  0.269153020000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.619873510000000,  0.081856880000000,  0.726932780000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.957724890000000,  0.083607490000000,  0.716187570000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.833485430000000,  0.818926090000000,  0.769153020000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.333485430000000,  0.681073910000000,  0.769153020000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.542275110000000,  0.583607490000000,  0.216187570000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.790492450000000,  0.419162230000000,  0.778491760000000 ]    mass: 39.098300  - symbol: K  # 21    coordinates: [  0.457724890000000,  0.416392510000000,  0.716187570000000 ]    mass: 39.098300  - symbol: K  # 22    coordinates: [  0.380126490000000,  0.918143120000000,  0.226932780000000 ]    mass: 39.098300  - symbol: K  # 23    coordinates: [  0.709507550000000,  0.919162230000000,  0.278491760000000 ]    mass: 39.098300  - symbol: K  # 24    coordinates: [  0.290492450000000,  0.080837770000000,  0.778491760000000 ]    mass: 39.098300  - symbol: Zn # 25    coordinates: [  0.258928820000000,  0.414157330000000,  0.764377960000000 ]    mass: 65.380000  - symbol: Zn # 26    coordinates: [  0.571819760000000,  0.919551030000000,  0.245566290000000 ]    mass: 65.380000  - symbol: Zn # 27    coordinates: [  0.071819760000000,  0.580448970000000,  0.245566290000000 ]    mass: 65.380000  - symbol: Zn # 28    coordinates: [  0.904328010000000,  0.916516160000000,  0.224704490000000 ]    mass: 65.380000  - symbol: Zn # 29    coordinates: [  0.595671990000000,  0.416516160000000,  0.724704490000000 ]    mass: 65.380000  - symbol: Zn # 30    coordinates: [  0.758928820000000,  0.085842670000000,  0.764377960000000 ]    mass: 65.380000  - symbol: Zn # 31    coordinates: [  0.741071180000000,  0.585842670000000,  0.264377960000000 ]    mass: 65.380000  - symbol: Zn # 32    coordinates: [  0.928180240000000,  0.419551030000000,  0.745566290000000 ]    mass: 65.380000  - symbol: Zn # 33    coordinates: [  0.428180240000000,  0.080448970000000,  0.745566290000000 ]    mass: 65.380000  - symbol: Zn # 34    coordinates: [  0.404328010000000,  0.583483840000000,  0.224704490000000 ]    mass: 65.380000  - symbol: Zn # 35    coordinates: [  0.095671990000000,  0.083483840000000,  0.724704490000000 ]    mass: 65.380000  - symbol: Zn # 36    coordinates: [  0.241071180000000,  0.914157330000000,  0.264377960000000 ]    mass: 65.380000  - symbol: Cl # 37    coordinates: [  0.177474180000000,  0.061070060000000,  0.680279100000000 ]    mass: 35.453000  - symbol: Cl # 38    coordinates: [  0.992137340000000,  0.553366520000000,  0.329317140000000 ]    mass: 35.453000  - symbol: Cl # 39    coordinates: [  0.720679140000000,  0.138884780000000,  0.495612820000000 ]    mass: 35.453000  - symbol: Cl # 40    coordinates: [  0.445170500000000,  0.425059690000000,  0.169894640000000 ]    mass: 35.453000  - symbol: Cl # 41    coordinates: [  0.110851870000000,  0.642552870000000,  0.508033290000000 ]    mass: 35.453000  - symbol: Cl # 42    coordinates: [  0.571364460000000,  0.360564610000000,  0.008178010000000 ]    mass: 35.453000  - symbol: Cl # 43    coordinates: [  0.112726980000000,  0.425571650000000,  0.172680610000000 ]    mass: 35.453000  - symbol: Cl # 44    coordinates: [  0.220679140000000,  0.361115220000000,  0.495612820000000 ]    mass: 35.453000  - symbol: Cl # 45    coordinates: [  0.889148130000000,  0.357447130000000,  0.008033290000000 ]    mass: 35.453000  - symbol: Cl # 46    coordinates: [  0.387273020000000,  0.925571650000000,  0.672680610000000 ]    mass: 35.453000  - symbol: Cl # 47    coordinates: [  0.779320860000000,  0.638884780000000,  0.995612820000000 ]    mass: 35.453000  - symbol: Cl # 48    coordinates: [  0.719790910000000,  0.928327450000000,  0.836462500000000 ]    mass: 35.453000  - symbol: Cl # 49    coordinates: [  0.433134330000000,  0.708292960000000,  0.020790490000000 ]    mass: 35.453000  - symbol: Cl # 50    coordinates: [  0.254921460000000,  0.788460330000000,  0.483617920000000 ]    mass: 35.453000  - symbol: Cl # 51    coordinates: [  0.918434200000000,  0.296647900000000,  0.519162690000000 ]    mass: 35.453000  - symbol: Cl # 52    coordinates: [  0.660133390000000,  0.568240960000000,  0.190523030000000 ]    mass: 35.453000  - symbol: Cl # 53    coordinates: [  0.887273020000000,  0.574428350000000,  0.672680610000000 ]    mass: 35.453000  - symbol: Cl # 54    coordinates: [  0.007862660000000,  0.446633480000000,  0.829317140000000 ]    mass: 35.453000  - symbol: Cl # 55    coordinates: [  0.945170500000000,  0.074940310000000,  0.169894640000000 ]    mass: 35.453000  - symbol: Cl # 56    coordinates: [  0.418434200000000,  0.203352100000000,  0.519162690000000 ]    mass: 35.453000  - symbol: Cl # 57    coordinates: [  0.389148130000000,  0.142552870000000,  0.008033290000000 ]    mass: 35.453000  - symbol: Cl # 58    coordinates: [  0.339866610000000,  0.431759040000000,  0.690523030000000 ]    mass: 35.453000  - symbol: Cl # 59    coordinates: [  0.928635540000000,  0.860564610000000,  0.508178010000000 ]    mass: 35.453000  - symbol: Cl # 60    coordinates: [  0.822525820000000,  0.938929940000000,  0.180279100000000 ]    mass: 35.453000  - symbol: Cl # 61    coordinates: [  0.933134330000000,  0.791707040000000,  0.020790490000000 ]    mass: 35.453000  - symbol: Cl # 62    coordinates: [  0.780209090000000,  0.428327450000000,  0.336462500000000 ]    mass: 35.453000  - symbol: Cl # 63    coordinates: [  0.677474180000000,  0.438929940000000,  0.680279100000000 ]    mass: 35.453000  - symbol: Cl # 64    coordinates: [  0.054829500000000,  0.925059690000000,  0.669894640000000 ]    mass: 35.453000  - symbol: Cl # 65    coordinates: [  0.566865670000000,  0.291707040000000,  0.520790490000000 ]    mass: 35.453000  - symbol: Cl # 66    coordinates: [  0.754921460000000,  0.711539670000000,  0.483617920000000 ]    mass: 35.453000  - symbol: Cl # 67    coordinates: [  0.554829500000000,  0.574940310000000,  0.669894640000000 ]    mass: 35.453000  - symbol: Cl # 68    coordinates: [  0.745078540000000,  0.211539670000000,  0.983617920000000 ]    mass: 35.453000  - symbol: Cl # 69    coordinates: [  0.160133390000000,  0.931759040000000,  0.190523030000000 ]    mass: 35.453000  - symbol: Cl # 70    coordinates: [  0.219790910000000,  0.571672550000000,  0.836462500000000 ]    mass: 35.453000  - symbol: Cl # 71    coordinates: [  0.245078540000000,  0.288460330000000,  0.983617920000000 ]    mass: 35.453000  - symbol: Cl # 72    coordinates: [  0.071364460000000,  0.139435390000000,  0.008178010000000 ]    mass: 35.453000  - symbol: Cl # 73    coordinates: [  0.581565800000000,  0.796647900000000,  0.019162690000000 ]    mass: 35.453000  - symbol: Cl # 74    coordinates: [  0.279320860000000,  0.861115220000000,  0.995612820000000 ]    mass: 35.453000  - symbol: Cl # 75    coordinates: [  0.610851870000000,  0.857447130000000,  0.508033290000000 ]    mass: 35.453000  - symbol: Cl # 76    coordinates: [  0.507862660000000,  0.053366520000000,  0.829317140000000 ]    mass: 35.453000  - symbol: Cl # 77    coordinates: [  0.280209090000000,  0.071672550000000,  0.336462500000000 ]    mass: 35.453000  - symbol: Cl # 78    coordinates: [  0.612726980000000,  0.074428350000000,  0.172680610000000 ]    mass: 35.453000  - symbol: Cl # 79    coordinates: [  0.839866610000000,  0.068240960000000,  0.690523030000000 ]    mass: 35.453000  - symbol: Cl # 80    coordinates: [  0.322525820000000,  0.561070060000000,  0.180279100000000 ]    mass: 35.453000  - symbol: Cl # 81    coordinates: [  0.081565800000000,  0.703352100000000,  0.019162690000000 ]    mass: 35.453000  - symbol: Cl # 82    coordinates: [  0.492137340000000,  0.946633480000000,  0.329317140000000 ]    mass: 35.453000  - symbol: Cl # 83    coordinates: [  0.428635540000000,  0.639435390000000,  0.508178010000000 ]    mass: 35.453000  - symbol: Cl # 84    coordinates: [  0.066865670000000,  0.208292960000000,  0.520790490000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.037421989377182,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.080896542206576,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.138913780501933 ] # c*unit_cell:  lattice:  - [    26.722256529999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.361467780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.198709850000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.832136340000000,  0.186484760000000,  0.278450100000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.042275110000000,  0.916392510000000,  0.216187570000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.667863660000000,  0.686484760000000,  0.778450100000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.209507550000000,  0.580837770000000,  0.278491760000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.666514570000000,  0.318926090000000,  0.269153020000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.119873510000000,  0.418143120000000,  0.726932780000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.332136340000000,  0.313515240000000,  0.278450100000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.167863660000000,  0.813515240000000,  0.778450100000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.880126490000000,  0.581856880000000,  0.226932780000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.000093620000000,  0.687638340000000,  0.702783850000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.500093620000000,  0.812361660000000,  0.702783850000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.999906380000000,  0.312361660000000,  0.202783850000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.499906380000000,  0.187638340000000,  0.202783850000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.166514570000000,  0.181073910000000,  0.269153020000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.619873510000000,  0.081856880000000,  0.726932780000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.957724890000000,  0.083607490000000,  0.716187570000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.833485430000000,  0.818926090000000,  0.769153020000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.333485430000000,  0.681073910000000,  0.769153020000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.542275110000000,  0.583607490000000,  0.216187570000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.790492450000000,  0.419162230000000,  0.778491760000000 ]    mass: 39.098300    reduced_to: 20  - symbol: K  # 21    coordinates: [  0.457724890000000,  0.416392510000000,  0.716187570000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.380126490000000,  0.918143120000000,  0.226932780000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.709507550000000,  0.919162230000000,  0.278491760000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.290492450000000,  0.080837770000000,  0.778491760000000 ]    mass: 39.098300    reduced_to: 24  - symbol: Zn # 25    coordinates: [  0.258928820000000,  0.414157330000000,  0.764377960000000 ]    mass: 65.380000    reduced_to: 25  - symbol: Zn # 26    coordinates: [  0.571819760000000,  0.919551030000000,  0.245566290000000 ]    mass: 65.380000    reduced_to: 26  - symbol: Zn # 27    coordinates: [  0.071819760000000,  0.580448970000000,  0.245566290000000 ]    mass: 65.380000    reduced_to: 27  - symbol: Zn # 28    coordinates: [  0.904328010000000,  0.916516160000000,  0.224704490000000 ]    mass: 65.380000    reduced_to: 28  - symbol: Zn # 29    coordinates: [  0.595671990000000,  0.416516160000000,  0.724704490000000 ]    mass: 65.380000    reduced_to: 29  - symbol: Zn # 30    coordinates: [  0.758928820000000,  0.085842670000000,  0.764377960000000 ]    mass: 65.380000    reduced_to: 30  - symbol: Zn # 31    coordinates: [  0.741071180000000,  0.585842670000000,  0.264377960000000 ]    mass: 65.380000    reduced_to: 31  - symbol: Zn # 32    coordinates: [  0.928180240000000,  0.419551030000000,  0.745566290000000 ]    mass: 65.380000    reduced_to: 32  - symbol: Zn # 33    coordinates: [  0.428180240000000,  0.080448970000000,  0.745566290000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 34    coordinates: [  0.404328010000000,  0.583483840000000,  0.224704490000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 35    coordinates: [  0.095671990000000,  0.083483840000000,  0.724704490000000 ]    mass: 65.380000    reduced_to: 35  - symbol: Zn # 36    coordinates: [  0.241071180000000,  0.914157330000000,  0.264377960000000 ]    mass: 65.380000    reduced_to: 36  - symbol: Cl # 37    coordinates: [  0.177474180000000,  0.061070060000000,  0.680279100000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.992137340000000,  0.553366520000000,  0.329317140000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 39    coordinates: [  0.720679140000000,  0.138884780000000,  0.495612820000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.445170500000000,  0.425059690000000,  0.169894640000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 41    coordinates: [  0.110851870000000,  0.642552870000000,  0.508033290000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.571364460000000,  0.360564610000000,  0.008178010000000 ]    mass: 35.453000    reduced_to: 42  - symbol: Cl # 43    coordinates: [  0.112726980000000,  0.425571650000000,  0.172680610000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.220679140000000,  0.361115220000000,  0.495612820000000 ]    mass: 35.453000    reduced_to: 44  - symbol: Cl # 45    coordinates: [  0.889148130000000,  0.357447130000000,  0.008033290000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.387273020000000,  0.925571650000000,  0.672680610000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 47    coordinates: [  0.779320860000000,  0.638884780000000,  0.995612820000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.719790910000000,  0.928327450000000,  0.836462500000000 ]    mass: 35.453000    reduced_to: 48  - symbol: Cl # 49    coordinates: [  0.433134330000000,  0.708292960000000,  0.020790490000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.254921460000000,  0.788460330000000,  0.483617920000000 ]    mass: 35.453000    reduced_to: 50  - symbol: Cl # 51    coordinates: [  0.918434200000000,  0.296647900000000,  0.519162690000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 52    coordinates: [  0.660133390000000,  0.568240960000000,  0.190523030000000 ]    mass: 35.453000    reduced_to: 52  - symbol: Cl # 53    coordinates: [  0.887273020000000,  0.574428350000000,  0.672680610000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 54    coordinates: [  0.007862660000000,  0.446633480000000,  0.829317140000000 ]    mass: 35.453000    reduced_to: 54  - symbol: Cl # 55    coordinates: [  0.945170500000000,  0.074940310000000,  0.169894640000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 56    coordinates: [  0.418434200000000,  0.203352100000000,  0.519162690000000 ]    mass: 35.453000    reduced_to: 56  - symbol: Cl # 57    coordinates: [  0.389148130000000,  0.142552870000000,  0.008033290000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 58    coordinates: [  0.339866610000000,  0.431759040000000,  0.690523030000000 ]    mass: 35.453000    reduced_to: 58  - symbol: Cl # 59    coordinates: [  0.928635540000000,  0.860564610000000,  0.508178010000000 ]    mass: 35.453000    reduced_to: 59  - symbol: Cl # 60    coordinates: [  0.822525820000000,  0.938929940000000,  0.180279100000000 ]    mass: 35.453000    reduced_to: 60  - symbol: Cl # 61    coordinates: [  0.933134330000000,  0.791707040000000,  0.020790490000000 ]    mass: 35.453000    reduced_to: 61  - 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