# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b738813d-2278-40ff-951d-b3ea7ab8ebd5/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 CaZn(GeO3)2 / C2/c (15) / materials id 12326](https://mdr.nims.go.jp/datasets/363d440b-4260-40ed-ad04-1492f4b17ee1)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.089536535000000,    -4.456706975000000,     0.021425165000000 ] # a  - [     5.089536535000000,     4.456706975000000,     0.021425165000000 ] # b  - [    -1.431943800000000,     0.000000000000000,     5.237045320000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.671656490000000,  0.608945130000000,  0.516405070000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.391054870000000,  0.328343510000000,  0.983594930000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.328343510000000,  0.391054870000000,  0.483594930000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.608945130000000,  0.671656490000000,  0.016405070000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.901834760000000,  0.372644480000000,  0.151448790000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.627355520000000,  0.098165240000000,  0.348551210000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.098165240000000,  0.627355520000000,  0.848551210000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.372644480000000,  0.901834760000000,  0.651448790000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.799076890000000,  0.986054290000000,  0.865984020000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.013945710000000,  0.200923110000000,  0.634015980000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.200923110000000,  0.013945710000000,  0.134015980000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.986054290000000,  0.799076890000000,  0.365984020000000 ]    mass: 15.999400  - symbol: Ca # 13    coordinates: [  0.694529310000000,  0.305470690000000,  0.750000000000000 ]    mass: 40.078000  - symbol: Ca # 14    coordinates: [  0.305470690000000,  0.694529310000000,  0.250000000000000 ]    mass: 40.078000  - symbol: Zn # 15    coordinates: [  0.091798370000000,  0.908201630000000,  0.750000000000000 ]    mass: 65.380000  - symbol: Zn # 16    coordinates: [  0.908201630000000,  0.091798370000000,  0.250000000000000 ]    mass: 65.380000  - symbol: Ge # 17    coordinates: [  0.616832900000000,  0.815642240000000,  0.772638540000000 ]    mass: 72.640000  - symbol: Ge # 18    coordinates: [  0.184357760000000,  0.383167100000000,  0.727361460000000 ]    mass: 72.640000  - symbol: Ge # 19    coordinates: [  0.383167100000000,  0.184357760000000,  0.227361460000000 ]    mass: 72.640000  - symbol: Ge # 20    coordinates: [  0.815642240000000,  0.616832900000000,  0.272638540000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [     0.098127824536529,    -0.112190458741120,     0.026830688177541 ] # a*  - [     0.098127824536529,     0.112190458741120,     0.026830688177541 ] # b*  - [    -0.000802897322182,     0.000000000000000,     0.190727831272131 ] # c*unit_cell:  lattice:  - [    10.179073069999999,     0.000000000000000,     0.042850330000000 ] # a  - [     0.000000000000000,     8.913413950000001,     0.000000000000000 ] # b  - [    -1.431943800000000,     0.000000000000000,     5.237045320000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.140300810000000,  0.468644320000000,  0.516405070000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.859699190000000,  0.468644320000000,  0.983594930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.859699190000000,  0.531355680000000,  0.483594930000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.140300810000000,  0.531355680000000,  0.016405070000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.137239620000000,  0.235404860000000,  0.151448790000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.862760380000000,  0.235404860000000,  0.348551210000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.862760380000000,  0.764595140000000,  0.848551210000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.137239620000000,  0.764595140000000,  0.651448790000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.392565590000000,  0.593488700000000,  0.865984020000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.607434410000000,  0.593488700000000,  0.634015980000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.607434410000000,  0.406511300000000,  0.134015980000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.392565590000000,  0.406511300000000,  0.365984020000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.640300810000000,  0.968644320000000,  0.516405070000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.359699190000000,  0.968644320000000,  0.983594930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.359699190000000,  0.031355680000000,  0.483594930000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.640300810000000,  0.031355680000000,  0.016405070000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.637239620000000,  0.735404860000000,  0.151448790000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.362760380000000,  0.735404860000000,  0.348551210000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.362760380000000,  0.264595140000000,  0.848551210000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.637239620000000,  0.264595140000000,  0.651448790000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.892565590000000,  0.093488700000000,  0.865984020000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.107434410000000,  0.093488700000000,  0.634015980000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.107434410000000,  0.906511300000000,  0.134015980000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.892565590000000,  0.906511300000000,  0.365984020000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Ca # 25    coordinates: [  0.000000000000000,  0.305470690000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 26    coordinates: [  0.000000000000000,  0.694529310000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 26  - symbol: Ca # 27    coordinates: [  0.500000000000000,  0.805470690000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 28    coordinates: [  0.500000000000000,  0.194529310000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 26  - symbol: Zn # 29    coordinates: [  0.000000000000000,  0.908201630000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 29  - symbol: Zn # 30    coordinates: [  0.000000000000000,  0.091798370000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 30  - symbol: Zn # 31    coordinates: [  0.500000000000000,  0.408201630000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 29  - symbol: Zn # 32    coordinates: [  0.500000000000000,  0.591798370000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 30  - symbol: Ge # 33    coordinates: [  0.216237570000000,  0.599404670000000,  0.772638540000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.783762430000000,  0.599404670000000,  0.727361460000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.783762430000000,  0.400595330000000,  0.227361460000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.216237570000000,  0.400595330000000,  0.272638540000000 ]    mass: 72.640000    reduced_to: 36  - symbol: Ge # 37    coordinates: [  0.716237570000000,  0.099404670000000,  0.772638540000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 38    coordinates: [  0.283762430000000,  0.099404670000000,  0.727361460000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 39    coordinates: [  0.283762430000000,  0.900595330000000,  0.227361460000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 40    coordinates: [  0.716237570000000,  0.900595330000000,  0.272638540000000 ]    mass: 72.640000    reduced_to: 36supercell:  lattice:  - [    10.179073069999999,     0.000000000000000,     0.042850330000000 ] # a  - [     0.000000000000000,     8.913413950000001,     0.000000000000000 ] # b  - [    -2.863887600000000,     0.000000000000000,    10.474090640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.140300810000000,  0.468644320000000,  0.258202535000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.140300810000000,  0.468644320000000,  0.758202535000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.859699190000000,  0.468644320000000,  0.491797465000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.859699190000000,  0.468644320000000,  0.991797465000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.859699190000000,  0.531355680000000,  0.241797465000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.859699190000000,  0.531355680000000,  0.741797465000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.140300810000000,  0.531355680000000,  0.008202535000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.140300810000000,  0.531355680000000,  0.508202535000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.137239620000000,  0.235404860000000,  0.075724395000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.137239620000000,  0.235404860000000,  0.575724395000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.862760380000000,  0.235404860000000,  0.174275605000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.862760380000000,  0.235404860000000,  0.674275605000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.862760380000000,  0.764595140000000,  0.424275605000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.862760380000000,  0.764595140000000,  0.924275605000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.137239620000000,  0.764595140000000,  0.325724395000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.137239620000000,  0.764595140000000,  0.825724395000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.392565590000000,  0.593488700000000,  0.432992010000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.392565590000000,  0.593488700000000,  0.932992010000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.607434410000000,  0.593488700000000,  0.317007990000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.607434410000000,  0.593488700000000,  0.817007990000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.607434410000000,  0.406511300000000,  0.067007990000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.607434410000000,  0.406511300000000,  0.567007990000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.392565590000000,  0.406511300000000,  0.182992010000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.392565590000000,  0.406511300000000,  0.682992010000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.640300810000000,  0.968644320000000,  0.258202535000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.640300810000000,  0.968644320000000,  0.758202535000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.359699190000000,  0.968644320000000,  0.491797465000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.359699190000000,  0.968644320000000,  0.991797465000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.359699190000000,  0.031355680000000,  0.241797465000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.359699190000000,  0.031355680000000,  0.741797465000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.640300810000000,  0.031355680000000,  0.008202535000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.640300810000000,  0.031355680000000,  0.508202535000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.637239620000000,  0.735404860000000,  0.075724395000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.637239620000000,  0.735404860000000,  0.575724395000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.362760380000000,  0.735404860000000,  0.174275605000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.362760380000000,  0.735404860000000,  0.674275605000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.362760380000000,  0.264595140000000,  0.424275605000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.362760380000000,  0.264595140000000,  0.924275605000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.637239620000000,  0.264595140000000,  0.325724395000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.637239620000000,  0.264595140000000,  0.825724395000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.892565590000000,  0.093488700000000,  0.432992010000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.892565590000000,  0.093488700000000,  0.932992010000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.107434410000000,  0.093488700000000,  0.317007990000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.107434410000000,  0.093488700000000,  0.817007990000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.107434410000000,  0.906511300000000,  0.067007990000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.107434410000000,  0.906511300000000,  0.567007990000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.892565590000000,  0.906511300000000,  0.182992010000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.892565590000000,  0.906511300000000,  0.682992010000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Ca # 49    coordinates: [  0.000000000000000,  0.305470690000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 50    coordinates: [  0.000000000000000,  0.305470690000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 51    coordinates: [  0.000000000000000,  0.694529310000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 51  - symbol: Ca # 52    coordinates: [  0.000000000000000,  0.694529310000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 51  - symbol: Ca # 53    coordinates: [  0.500000000000000,  0.805470690000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 54    coordinates: [  0.500000000000000,  0.805470690000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 55    coordinates: [  0.500000000000000,  0.194529310000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 51  - symbol: Ca # 56    coordinates: [  0.500000000000000,  0.194529310000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 51  - symbol: Zn # 57    coordinates: [  0.000000000000000,  0.908201630000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 57  - symbol: Zn # 58    coordinates: [  0.000000000000000,  0.908201630000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 57  - symbol: Zn # 59    coordinates: [  0.000000000000000,  0.091798370000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 59  - symbol: Zn # 60    coordinates: [  0.000000000000000,  0.091798370000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 59  - symbol: Zn # 61    coordinates: [  0.500000000000000,  0.408201630000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 57  - symbol: Zn # 62    coordinates: [  0.500000000000000,  0.408201630000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 57  - symbol: Zn # 63    coordinates: [  0.500000000000000,  0.591798370000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 59  - symbol: Zn # 64    coordinates: [  0.500000000000000,  0.591798370000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 59  - symbol: Ge # 65    coordinates: [  0.216237570000000,  0.599404670000000,  0.386319270000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 66    coordinates: [  0.216237570000000,  0.599404670000000,  0.886319270000000 ]    mass: 72.640000    reduced_to: 65  - 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symbol: Ge # 75    coordinates: [  0.283762430000000,  0.099404670000000,  0.363680730000000 ]    mass: 72.640000    reduced_to: 67  - symbol: Ge # 76    coordinates: [  0.283762430000000,  0.099404670000000,  0.863680730000000 ]    mass: 72.640000    reduced_to: 67  - symbol: Ge # 77    coordinates: [  0.283762430000000,  0.900595330000000,  0.113680730000000 ]    mass: 72.640000    reduced_to: 69  - symbol: Ge # 78    coordinates: [  0.283762430000000,  0.900595330000000,  0.613680730000000 ]    mass: 72.640000    reduced_to: 69  - symbol: Ge # 79    coordinates: [  0.716237570000000,  0.900595330000000,  0.136319270000000 ]    mass: 72.640000    reduced_to: 71  - symbol: Ge # 80    coordinates: [  0.716237570000000,  0.900595330000000,  0.636319270000000 ]    mass: 72.640000    reduced_to: 71displacements:- atom:    1  displacement:    [   0.0099999113954325,  0.0000000000000000,  0.0000420961221438 ]  forces:  - [  -0.1220004100000000,  0.0152026900000000,  0.0521489700000000 ]  - 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