# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7c5e9c35-c1f9-46c3-addb-48f21e771b35/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 Ca3Be2P4(HO2)10 / P2_1/c (14) / materials id 707876](https://mdr.nims.go.jp/datasets/85dbf042-a4fe-43c7-9ae1-cd17e96c5db8)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.964780320000000,     0.000000000000000,    -0.014599450000000 ] # a  - [     0.000000000000000,    15.017423720000000,     0.000000000000000 ] # b  - [    -0.747608980000000,     0.000000000000000,     7.273023910000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.957009730000000,  0.692590890000000,  0.143276040000000 ]    mass: 40.078000  - symbol: Ca # 3    coordinates: [  0.042990270000000,  0.192590890000000,  0.356723960000000 ]    mass: 40.078000  - symbol: Ca # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ca # 5    coordinates: [  0.957009730000000,  0.807409110000000,  0.643276040000000 ]    mass: 40.078000  - symbol: Ca # 6    coordinates: [  0.042990270000000,  0.307409110000000,  0.856723960000000 ]    mass: 40.078000  - symbol: Be # 7    coordinates: [  0.451276070000000,  0.709678020000000,  0.128536780000000 ]    mass: 9.012182  - symbol: Be # 8    coordinates: [  0.548723930000000,  0.209678020000000,  0.371463220000000 ]    mass: 9.012182  - symbol: Be # 9    coordinates: [  0.451276070000000,  0.790321980000000,  0.628536780000000 ]    mass: 9.012182  - symbol: Be # 10    coordinates: [  0.548723930000000,  0.290321980000000,  0.871463220000000 ]    mass: 9.012182  - symbol: P  # 11    coordinates: [  0.352529550000000,  0.150397550000000,  0.021238500000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.764838170000000,  0.348105170000000,  0.207579600000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.235161830000000,  0.848105170000000,  0.292420400000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.647470450000000,  0.650397550000000,  0.478761500000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.352529550000000,  0.349602450000000,  0.521238500000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.764838170000000,  0.151894830000000,  0.707579600000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.235161830000000,  0.651894830000000,  0.792420400000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.647470450000000,  0.849602450000000,  0.978761500000000 ]    mass: 30.973762  - symbol: H  # 19    coordinates: [  0.734562790000000,  0.519303530000000,  0.130127070000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.377458700000000,  0.416376830000000,  0.020138940000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.459310730000000,  0.937421300000000,  0.129794890000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.717253830000000,  0.084186100000000,  0.220312890000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.821231320000000,  0.014047380000000,  0.357905090000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.178768680000000,  0.514047380000000,  0.142094910000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.282746170000000,  0.584186100000000,  0.279687110000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.540689270000000,  0.437421300000000,  0.370205110000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.622541300000000,  0.916376830000000,  0.479861060000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.265437210000000,  0.019303530000000,  0.369872930000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.734562790000000,  0.980696470000000,  0.630127070000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.377458700000000,  0.083623170000000,  0.520138940000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.459310730000000,  0.562578700000000,  0.629794890000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.717253830000000,  0.415813900000000,  0.720312890000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.821231320000000,  0.485952620000000,  0.857905090000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.178768680000000,  0.985952620000000,  0.642094910000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.282746170000000,  0.915813900000000,  0.779687110000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.540689270000000,  0.062578700000000,  0.870205110000000 ]    mass: 1.007940  - symbol: H  # 37    coordinates: [  0.622541300000000,  0.583623170000000,  0.979861060000000 ]    mass: 1.007940  - symbol: H  # 38    coordinates: [  0.265437210000000,  0.480696470000000,  0.869872930000000 ]    mass: 1.007940  - symbol: O  # 39    coordinates: [  0.752872570000000,  0.559998020000000,  0.024663960000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.604723060000000,  0.354036940000000,  0.044943130000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.647798320000000,  0.761456460000000,  0.089206570000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.601532210000000,  0.929446450000000,  0.105824550000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.965295250000000,  0.327226960000000,  0.150430810000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.147606270000000,  0.137158690000000,  0.073781150000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.271526270000000,  0.772878240000000,  0.153595720000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.506859890000000,  0.148664700000000,  0.187671730000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.245951420000000,  0.939294280000000,  0.192168020000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.848757740000000,  0.060873690000000,  0.264624650000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.151242260000000,  0.560873690000000,  0.235375350000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.754048580000000,  0.439294280000000,  0.307831980000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.493140110000000,  0.648664700000000,  0.312328270000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.728473730000000,  0.272878240000000,  0.346404280000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.852393730000000,  0.637158690000000,  0.426218850000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.034704750000000,  0.827226960000000,  0.349569190000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.398467790000000,  0.429446450000000,  0.394175450000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.352201680000000,  0.261456460000000,  0.410793430000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.395276940000000,  0.854036940000000,  0.455056870000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.752872570000000,  0.940001980000000,  0.524663960000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.247127430000000,  0.059998020000000,  0.475336040000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.604723060000000,  0.145963060000000,  0.544943130000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.647798320000000,  0.738543540000000,  0.589206570000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.601532210000000,  0.570553550000000,  0.605824550000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.965295250000000,  0.172773040000000,  0.650430810000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.147606270000000,  0.362841310000000,  0.573781150000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.271526270000000,  0.727121760000000,  0.653595720000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.506859890000000,  0.351335300000000,  0.687671730000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.245951420000000,  0.560705720000000,  0.692168020000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.848757740000000,  0.439126310000000,  0.764624650000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.151242260000000,  0.939126310000000,  0.735375350000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.754048580000000,  0.060705720000000,  0.807831980000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.493140110000000,  0.851335300000000,  0.812328270000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.728473730000000,  0.227121760000000,  0.846404280000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.852393730000000,  0.862841310000000,  0.926218850000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.034704750000000,  0.672773040000000,  0.849569190000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.398467790000000,  0.070553550000000,  0.894175450000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.352201680000000,  0.238543540000000,  0.910793430000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.395276940000000,  0.645963060000000,  0.955056870000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.247127430000000,  0.440001980000000,  0.975336040000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.143610490403566,     0.000000000000000,     0.014762015576532 ] # a*  - [     0.000000000000000,     0.066589317758159,     0.000000000000000 ] # b*  - [     0.000288275440871,     0.000000000000000,     0.137524024351559 ] # c*unit_cell:  lattice:  - [     6.964780320000000,     0.000000000000000,    -0.014599450000000 ] # a  - [     0.000000000000000,    15.017423720000000,     0.000000000000000 ] # b  - [    -0.747608980000000,     0.000000000000000,     7.273023910000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.957009730000000,  0.692590890000000,  0.143276040000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.042990270000000,  0.192590890000000,  0.356723960000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.957009730000000,  0.807409110000000,  0.643276040000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.042990270000000,  0.307409110000000,  0.856723960000000 ]    mass: 40.078000    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.451276070000000,  0.709678020000000,  0.128536780000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.548723930000000,  0.209678020000000,  0.371463220000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 9    coordinates: [  0.451276070000000,  0.790321980000000,  0.628536780000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.548723930000000,  0.290321980000000,  0.871463220000000 ]    mass: 9.012182    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.352529550000000,  0.150397550000000,  0.021238500000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.764838170000000,  0.348105170000000,  0.207579600000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.235161830000000,  0.848105170000000,  0.292420400000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.647470450000000,  0.650397550000000,  0.478761500000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.352529550000000,  0.349602450000000,  0.521238500000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.764838170000000,  0.151894830000000,  0.707579600000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.235161830000000,  0.651894830000000,  0.792420400000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.647470450000000,  0.849602450000000,  0.978761500000000 ]    mass: 30.973762    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.734562790000000,  0.519303530000000,  0.130127070000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.377458700000000,  0.416376830000000,  0.020138940000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.459310730000000,  0.937421300000000,  0.129794890000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.717253830000000,  0.084186100000000,  0.220312890000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.821231320000000,  0.014047380000000,  0.357905090000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.178768680000000,  0.514047380000000,  0.142094910000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.282746170000000,  0.584186100000000,  0.279687110000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.540689270000000,  0.437421300000000,  0.370205110000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.622541300000000,  0.916376830000000,  0.479861060000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.265437210000000,  0.019303530000000,  0.369872930000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.734562790000000,  0.980696470000000,  0.630127070000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.377458700000000,  0.083623170000000,  0.520138940000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.459310730000000,  0.562578700000000,  0.629794890000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.717253830000000,  0.415813900000000,  0.720312890000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.821231320000000,  0.485952620000000,  0.857905090000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.178768680000000,  0.985952620000000,  0.642094910000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.282746170000000,  0.915813900000000,  0.779687110000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.540689270000000,  0.062578700000000,  0.870205110000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.622541300000000,  0.583623170000000,  0.979861060000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.265437210000000,  0.480696470000000,  0.869872930000000 ]    mass: 1.007940    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.752872570000000,  0.559998020000000,  0.024663960000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.604723060000000,  0.354036940000000,  0.044943130000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.647798320000000,  0.761456460000000,  0.089206570000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.601532210000000,  0.929446450000000,  0.105824550000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.965295250000000,  0.327226960000000,  0.150430810000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.147606270000000,  0.137158690000000,  0.073781150000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.271526270000000,  0.772878240000000,  0.153595720000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.506859890000000,  0.148664700000000,  0.187671730000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.245951420000000,  0.939294280000000,  0.192168020000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.848757740000000,  0.060873690000000,  0.264624650000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.151242260000000,  0.560873690000000,  0.235375350000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.754048580000000,  0.439294280000000,  0.307831980000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.493140110000000,  0.648664700000000,  0.312328270000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.728473730000000,  0.272878240000000,  0.346404280000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.852393730000000,  0.637158690000000,  0.426218850000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.034704750000000,  0.827226960000000,  0.349569190000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.398467790000000,  0.429446450000000,  0.394175450000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.352201680000000,  0.261456460000000,  0.410793430000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.395276940000000,  0.854036940000000,  0.455056870000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.752872570000000,  0.940001980000000,  0.524663960000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.247127430000000,  0.059998020000000,  0.475336040000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.604723060000000,  0.145963060000000,  0.544943130000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.647798320000000,  0.738543540000000,  0.589206570000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.601532210000000,  0.570553550000000,  0.605824550000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.965295250000000,  0.172773040000000,  0.650430810000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.147606270000000,  0.362841310000000,  0.573781150000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.271526270000000,  0.727121760000000,  0.653595720000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.506859890000000,  0.351335300000000,  0.687671730000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.245951420000000,  0.560705720000000,  0.692168020000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.848757740000000,  0.439126310000000,  0.764624650000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.151242260000000,  0.939126310000000,  0.735375350000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.754048580000000,  0.060705720000000,  0.807831980000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.493140110000000,  0.851335300000000,  0.812328270000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.728473730000000,  0.227121760000000,  0.846404280000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.852393730000000,  0.862841310000000,  0.926218850000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.034704750000000,  0.672773040000000,  0.849569190000000 ]    mass: 15.999400    reduced_to: 74  - 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