# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fb307ca9-703a-42e5-860a-0ea2ac4d5569/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 ZnP2PbO7 / P2_1/c (14) / materials id 17924](https://mdr.nims.go.jp/datasets/18c36ab2-efe7-40ae-b83c-a29e933f81e0)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.328469520000000,     0.000000000000000,    -0.005834590000000 ] # a  - [     0.000000000000000,     8.280779040000001,     0.000000000000000 ] # b  - [    -5.258882430000000,     0.000000000000000,    12.872712480000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.819644440000000,  0.441101080000000,  0.800506360000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.180355560000000,  0.941101080000000,  0.699493640000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.180355560000000,  0.558898920000000,  0.199493640000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.819644440000000,  0.058898920000000,  0.300506360000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.518907900000000,  0.642426530000000,  0.846645130000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.481092100000000,  0.142426530000000,  0.653354870000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.481092100000000,  0.357573470000000,  0.153354870000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.518907900000000,  0.857573470000000,  0.346645130000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.322079040000000,  0.381075770000000,  0.762109270000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.677920960000000,  0.881075770000000,  0.737890730000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.677920960000000,  0.618924230000000,  0.237890730000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.322079040000000,  0.118924230000000,  0.262109270000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.717998410000000,  0.097991770000000,  0.898670420000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.282001590000000,  0.597991770000000,  0.601329580000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.282001590000000,  0.902008230000000,  0.101329580000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.717998410000000,  0.402008230000000,  0.398670420000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.887977100000000,  0.312351370000000,  0.588284700000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.112022900000000,  0.812351370000000,  0.911715300000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.112022900000000,  0.687648630000000,  0.411715300000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.887977100000000,  0.187648630000000,  0.088284700000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.665381740000000,  0.113526220000000,  0.448463680000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.334618260000000,  0.613526220000000,  0.051536320000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.334618260000000,  0.886473780000000,  0.551536320000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.665381740000000,  0.386473780000000,  0.948463680000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.374535980000000,  0.334030170000000,  0.478844040000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.625464020000000,  0.834030170000000,  0.021155960000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.625464020000000,  0.665969830000000,  0.521155960000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.374535980000000,  0.165969830000000,  0.978844040000000 ]    mass: 15.999400  - symbol: P  # 29    coordinates: [  0.658986100000000,  0.199275730000000,  0.980668320000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.658986100000000,  0.300724270000000,  0.480668320000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.341013900000000,  0.800724270000000,  0.019331680000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.341013900000000,  0.699275730000000,  0.519331680000000 ]    mass: 30.973762  - symbol: P  # 33    coordinates: [  0.582453000000000,  0.465408400000000,  0.834933160000000 ]    mass: 30.973762  - symbol: P  # 34    coordinates: [  0.582453000000000,  0.034591600000000,  0.334933160000000 ]    mass: 30.973762  - symbol: P  # 35    coordinates: [  0.417547000000000,  0.534591600000000,  0.165066840000000 ]    mass: 30.973762  - symbol: P  # 36    coordinates: [  0.417547000000000,  0.965408400000000,  0.665066840000000 ]    mass: 30.973762  - symbol: Zn # 37    coordinates: [  0.726011970000000,  0.649684250000000,  0.394596090000000 ]    mass: 65.380000  - symbol: Zn # 38    coordinates: [  0.273988030000000,  0.350315750000000,  0.605403910000000 ]    mass: 65.380000  - symbol: Zn # 39    coordinates: [  0.726011970000000,  0.850315750000000,  0.894596090000000 ]    mass: 65.380000  - symbol: Zn # 40    coordinates: [  0.273988030000000,  0.149684250000000,  0.105403910000000 ]    mass: 65.380000  - symbol: Pb # 41    coordinates: [  0.015750100000000,  0.671650930000000,  0.721470230000000 ]    mass: 207.200000  - symbol: Pb # 42    coordinates: [  0.984249900000000,  0.171650930000000,  0.778529770000000 ]    mass: 207.200000  - symbol: Pb # 43    coordinates: [  0.984249900000000,  0.328349070000000,  0.278529770000000 ]    mass: 207.200000  - symbol: Pb # 44    coordinates: [  0.015750100000000,  0.828349070000000,  0.221470230000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.187755138649741,     0.000000000000000,     0.076703507619036 ] # a*  - [     0.000000000000000,     0.120761584769928,     0.000000000000000 ] # b*  - [     0.000085100498913,     0.000000000000000,     0.077718471151507 ] # c*unit_cell:  lattice:  - [     5.328469520000000,     0.000000000000000,    -0.005834590000000 ] # a  - [     0.000000000000000,     8.280779040000001,     0.000000000000000 ] # b  - [    -5.258882430000000,     0.000000000000000,    12.872712480000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.819644440000000,  0.441101080000000,  0.800506360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.180355560000000,  0.941101080000000,  0.699493640000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.180355560000000,  0.558898920000000,  0.199493640000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.819644440000000,  0.058898920000000,  0.300506360000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.518907900000000,  0.642426530000000,  0.846645130000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.481092100000000,  0.142426530000000,  0.653354870000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.481092100000000,  0.357573470000000,  0.153354870000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.518907900000000,  0.857573470000000,  0.346645130000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.322079040000000,  0.381075770000000,  0.762109270000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.677920960000000,  0.881075770000000,  0.737890730000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.677920960000000,  0.618924230000000,  0.237890730000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.322079040000000,  0.118924230000000,  0.262109270000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.717998410000000,  0.097991770000000,  0.898670420000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.282001590000000,  0.597991770000000,  0.601329580000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.282001590000000,  0.902008230000000,  0.101329580000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.717998410000000,  0.402008230000000,  0.398670420000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.887977100000000,  0.312351370000000,  0.588284700000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.112022900000000,  0.812351370000000,  0.911715300000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.112022900000000,  0.687648630000000,  0.411715300000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.887977100000000,  0.187648630000000,  0.088284700000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.665381740000000,  0.113526220000000,  0.448463680000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.334618260000000,  0.613526220000000,  0.051536320000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.334618260000000,  0.886473780000000,  0.551536320000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.665381740000000,  0.386473780000000,  0.948463680000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.374535980000000,  0.334030170000000,  0.478844040000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.625464020000000,  0.834030170000000,  0.021155960000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.625464020000000,  0.665969830000000,  0.521155960000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.374535980000000,  0.165969830000000,  0.978844040000000 ]    mass: 15.999400    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.658986100000000,  0.199275730000000,  0.980668320000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.658986100000000,  0.300724270000000,  0.480668320000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.341013900000000,  0.800724270000000,  0.019331680000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.341013900000000,  0.699275730000000,  0.519331680000000 ]    mass: 30.973762    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.582453000000000,  0.465408400000000,  0.834933160000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.582453000000000,  0.034591600000000,  0.334933160000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.417547000000000,  0.534591600000000,  0.165066840000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.417547000000000,  0.965408400000000,  0.665066840000000 ]    mass: 30.973762    reduced_to: 36  - symbol: Zn # 37    coordinates: [  0.726011970000000,  0.649684250000000,  0.394596090000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 38    coordinates: [  0.273988030000000,  0.350315750000000,  0.605403910000000 ]    mass: 65.380000    reduced_to: 38  - symbol: Zn # 39    coordinates: [  0.726011970000000,  0.850315750000000,  0.894596090000000 ]    mass: 65.380000    reduced_to: 39  - symbol: Zn # 40    coordinates: [  0.273988030000000,  0.149684250000000,  0.105403910000000 ]    mass: 65.380000    reduced_to: 40  - symbol: Pb # 41    coordinates: [  0.015750100000000,  0.671650930000000,  0.721470230000000 ]    mass: 207.200000    reduced_to: 41  - symbol: Pb # 42    coordinates: [  0.984249900000000,  0.171650930000000,  0.778529770000000 ]    mass: 207.200000    reduced_to: 42  - symbol: Pb # 43    coordinates: [  0.984249900000000,  0.328349070000000,  0.278529770000000 ]    mass: 207.200000    reduced_to: 43  - symbol: Pb # 44    coordinates: [  0.015750100000000,  0.828349070000000,  0.221470230000000 ]    mass: 207.200000    reduced_to: 44supercell:  lattice:  - [    10.656939039999999,     0.000000000000000,    -0.011669180000000 ] # a  - [     0.000000000000000,     8.280779040000001,     0.000000000000000 ] # b  - [    -5.258882430000000,     0.000000000000000,    12.872712480000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.409822220000000,  0.441101080000000,  0.800506360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.909822220000000,  0.441101080000000,  0.800506360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.090177780000000,  0.941101080000000,  0.699493640000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.590177780000000,  0.941101080000000,  0.699493640000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.090177780000000,  0.558898920000000,  0.199493640000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.590177780000000,  0.558898920000000,  0.199493640000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.409822220000000,  0.058898920000000,  0.300506360000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.909822220000000,  0.058898920000000,  0.300506360000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.259453950000000,  0.642426530000000,  0.846645130000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.759453950000000,  0.642426530000000,  0.846645130000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.240546050000000,  0.142426530000000,  0.653354870000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.740546050000000,  0.142426530000000,  0.653354870000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.240546050000000,  0.357573470000000,  0.153354870000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.740546050000000,  0.357573470000000,  0.153354870000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.259453950000000,  0.857573470000000,  0.346645130000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.759453950000000,  0.857573470000000,  0.346645130000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.161039520000000,  0.381075770000000,  0.762109270000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.661039520000000,  0.381075770000000,  0.762109270000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.338960480000000,  0.881075770000000,  0.737890730000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.838960480000000,  0.881075770000000,  0.737890730000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.338960480000000,  0.618924230000000,  0.237890730000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.838960480000000,  0.618924230000000,  0.237890730000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.161039520000000,  0.118924230000000,  0.262109270000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.661039520000000,  0.118924230000000,  0.262109270000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.358999205000000,  0.097991770000000,  0.898670420000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.858999205000000,  0.097991770000000,  0.898670420000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.141000795000000,  0.597991770000000,  0.601329580000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.641000795000000,  0.597991770000000,  0.601329580000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.141000795000000,  0.902008230000000,  0.101329580000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.641000795000000,  0.902008230000000,  0.101329580000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.358999205000000,  0.402008230000000,  0.398670420000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.858999205000000,  0.402008230000000,  0.398670420000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.443988550000000,  0.312351370000000,  0.588284700000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.943988550000000,  0.312351370000000,  0.588284700000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.056011450000000,  0.812351370000000,  0.911715300000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.556011450000000,  0.812351370000000,  0.911715300000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.056011450000000,  0.687648630000000,  0.411715300000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.556011450000000,  0.687648630000000,  0.411715300000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.443988550000000,  0.187648630000000,  0.088284700000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.943988550000000,  0.187648630000000,  0.088284700000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.332690870000000,  0.113526220000000,  0.448463680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.832690870000000,  0.113526220000000,  0.448463680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.167309130000000,  0.613526220000000,  0.051536320000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.667309130000000,  0.613526220000000,  0.051536320000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.167309130000000,  0.886473780000000,  0.551536320000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.667309130000000,  0.886473780000000,  0.551536320000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.332690870000000,  0.386473780000000,  0.948463680000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.832690870000000,  0.386473780000000,  0.948463680000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.187267990000000,  0.334030170000000,  0.478844040000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.687267990000000,  0.334030170000000,  0.478844040000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.312732010000000,  0.834030170000000,  0.021155960000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.812732010000000,  0.834030170000000,  0.021155960000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.312732010000000,  0.665969830000000,  0.521155960000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.812732010000000,  0.665969830000000,  0.521155960000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.187267990000000,  0.165969830000000,  0.978844040000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.687267990000000,  0.165969830000000,  0.978844040000000 ]    mass: 15.999400    reduced_to: 55  - symbol: P  # 57    coordinates: [  0.329493050000000,  0.199275730000000,  0.980668320000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 58    coordinates: [  0.829493050000000,  0.199275730000000,  0.980668320000000 ]    mass: 30.973762    reduced_to: 57  - 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