# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/77ebdc21-1e41-46cb-b543-ed872bb07547/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 Ge3PbO7 / Pbca (61) / materials id 29217](https://mdr.nims.go.jp/datasets/7bbf2270-549f-4855-b5e6-e9e8f2893605)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.250592280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.171256830000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.146411160000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.653704980000000,  0.664171740000000,  0.405520760000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.153704980000000,  0.835828260000000,  0.594479240000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.846295020000000,  0.335828260000000,  0.905520760000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.346295020000000,  0.164171740000000,  0.094479240000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.346295020000000,  0.335828260000000,  0.594479240000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.846295020000000,  0.164171740000000,  0.405520760000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.153704980000000,  0.664171740000000,  0.094479240000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.653704980000000,  0.835828260000000,  0.905520760000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.641851380000000,  0.653490170000000,  0.031692510000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.141851380000000,  0.846509830000000,  0.968307490000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.858148620000000,  0.346509830000000,  0.531692510000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.358148620000000,  0.153490170000000,  0.468307490000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.358148620000000,  0.346509830000000,  0.968307490000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.858148620000000,  0.153490170000000,  0.031692510000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.141851380000000,  0.653490170000000,  0.468307490000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.641851380000000,  0.846509830000000,  0.531692510000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.580432790000000,  0.916064690000000,  0.250486150000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.080432790000000,  0.583935310000000,  0.749513850000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.919567210000000,  0.083935310000000,  0.750486150000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.419567210000000,  0.416064690000000,  0.249513850000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.419567210000000,  0.083935310000000,  0.749513850000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.919567210000000,  0.416064690000000,  0.250486150000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.080432790000000,  0.916064690000000,  0.249513850000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.580432790000000,  0.583935310000000,  0.750486150000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.788629640000000,  0.567013830000000,  0.201958530000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.288629640000000,  0.932986170000000,  0.798041470000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.711370360000000,  0.432986170000000,  0.701958530000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.211370360000000,  0.067013830000000,  0.298041470000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.211370360000000,  0.432986170000000,  0.798041470000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.711370360000000,  0.067013830000000,  0.201958530000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.288629640000000,  0.567013830000000,  0.298041470000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.788629640000000,  0.932986170000000,  0.701958530000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.714276220000000,  0.909965130000000,  0.079547570000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.214276220000000,  0.590034870000000,  0.920452430000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.785723780000000,  0.090034870000000,  0.579547570000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.285723780000000,  0.409965130000000,  0.420452430000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.285723780000000,  0.090034870000000,  0.920452430000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.785723780000000,  0.409965130000000,  0.079547570000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.214276220000000,  0.909965130000000,  0.420452430000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.714276220000000,  0.590034870000000,  0.579547570000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.615664590000000,  0.001157480000000,  0.406541690000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.115664590000000,  0.498842520000000,  0.593458310000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.884335410000000,  0.998842520000000,  0.906541690000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.384335410000000,  0.501157480000000,  0.093458310000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.384335410000000,  0.998842520000000,  0.593458310000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.884335410000000,  0.501157480000000,  0.406541690000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.115664590000000,  0.001157480000000,  0.093458310000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.615664590000000,  0.498842520000000,  0.906541690000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.768472110000000,  0.748161140000000,  0.194781590000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.268472110000000,  0.751838860000000,  0.805218410000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.731527890000000,  0.251838860000000,  0.694781590000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.231527890000000,  0.248161140000000,  0.305218410000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.231527890000000,  0.251838860000000,  0.805218410000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.731527890000000,  0.248161140000000,  0.194781590000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.268472110000000,  0.748161140000000,  0.305218410000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.768472110000000,  0.751838860000000,  0.694781590000000 ]    mass: 15.999400  - symbol: Ge # 57    coordinates: [  0.836971280000000,  0.657432730000000,  0.135647600000000 ]    mass: 72.640000  - symbol: Ge # 58    coordinates: [  0.336971280000000,  0.842567270000000,  0.864352400000000 ]    mass: 72.640000  - symbol: Ge # 59    coordinates: [  0.663028720000000,  0.342567270000000,  0.635647600000000 ]    mass: 72.640000  - symbol: Ge # 60    coordinates: [  0.163028720000000,  0.157432730000000,  0.364352400000000 ]    mass: 72.640000  - symbol: Ge # 61    coordinates: [  0.163028720000000,  0.342567270000000,  0.864352400000000 ]    mass: 72.640000  - symbol: Ge # 62    coordinates: [  0.663028720000000,  0.157432730000000,  0.135647600000000 ]    mass: 72.640000  - symbol: Ge # 63    coordinates: [  0.336971280000000,  0.657432730000000,  0.364352400000000 ]    mass: 72.640000  - symbol: Ge # 64    coordinates: [  0.836971280000000,  0.842567270000000,  0.635647600000000 ]    mass: 72.640000  - symbol: Ge # 65    coordinates: [  0.857440170000000,  0.594132680000000,  0.466946180000000 ]    mass: 72.640000  - symbol: Ge # 66    coordinates: [  0.357440170000000,  0.905867320000000,  0.533053820000000 ]    mass: 72.640000  - symbol: Ge # 67    coordinates: [  0.642559830000000,  0.405867320000000,  0.966946180000000 ]    mass: 72.640000  - symbol: Ge # 68    coordinates: [  0.142559830000000,  0.094132680000000,  0.033053820000000 ]    mass: 72.640000  - symbol: Ge # 69    coordinates: [  0.142559830000000,  0.405867320000000,  0.533053820000000 ]    mass: 72.640000  - symbol: Ge # 70    coordinates: [  0.642559830000000,  0.094132680000000,  0.466946180000000 ]    mass: 72.640000  - symbol: Ge # 71    coordinates: [  0.357440170000000,  0.594132680000000,  0.033053820000000 ]    mass: 72.640000  - symbol: Ge # 72    coordinates: [  0.857440170000000,  0.905867320000000,  0.966946180000000 ]    mass: 72.640000  - symbol: Ge # 73    coordinates: [  0.852745240000000,  0.969534510000000,  0.176606730000000 ]    mass: 72.640000  - symbol: Ge # 74    coordinates: [  0.352745240000000,  0.530465490000000,  0.823393270000000 ]    mass: 72.640000  - symbol: Ge # 75    coordinates: [  0.647254760000000,  0.030465490000000,  0.676606730000000 ]    mass: 72.640000  - symbol: Ge # 76    coordinates: [  0.147254760000000,  0.469534510000000,  0.323393270000000 ]    mass: 72.640000  - symbol: Ge # 77    coordinates: [  0.147254760000000,  0.030465490000000,  0.823393270000000 ]    mass: 72.640000  - symbol: Ge # 78    coordinates: [  0.647254760000000,  0.469534510000000,  0.176606730000000 ]    mass: 72.640000  - symbol: Ge # 79    coordinates: [  0.352745240000000,  0.969534510000000,  0.323393270000000 ]    mass: 72.640000  - symbol: Ge # 80    coordinates: [  0.852745240000000,  0.530465490000000,  0.676606730000000 ]    mass: 72.640000  - symbol: Pb # 81    coordinates: [  0.872331780000000,  0.811272800000000,  0.347672890000000 ]    mass: 207.200000  - symbol: Pb # 82    coordinates: [  0.372331780000000,  0.688727200000000,  0.652327110000000 ]    mass: 207.200000  - symbol: Pb # 83    coordinates: [  0.627668220000000,  0.188727200000000,  0.847672890000000 ]    mass: 207.200000  - symbol: Pb # 84    coordinates: [  0.127668220000000,  0.311272800000000,  0.152327110000000 ]    mass: 207.200000  - symbol: Pb # 85    coordinates: [  0.127668220000000,  0.188727200000000,  0.652327110000000 ]    mass: 207.200000  - symbol: Pb # 86    coordinates: [  0.627668220000000,  0.311272800000000,  0.347672890000000 ]    mass: 207.200000  - symbol: Pb # 87    coordinates: [  0.372331780000000,  0.811272800000000,  0.152327110000000 ]    mass: 207.200000  - symbol: Pb # 88    coordinates: [  0.872331780000000,  0.688727200000000,  0.847672890000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.190454704283380,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.061838112554422,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.070689306898387 ] # c*unit_cell:  lattice:  - [     5.250592280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.171256830000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.146411160000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.653704980000000,  0.664171740000000,  0.405520760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.153704980000000,  0.835828260000000,  0.594479240000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.846295020000000,  0.335828260000000,  0.905520760000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.346295020000000,  0.164171740000000,  0.094479240000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.346295020000000,  0.335828260000000,  0.594479240000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.846295020000000,  0.164171740000000,  0.405520760000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.153704980000000,  0.664171740000000,  0.094479240000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.653704980000000,  0.835828260000000,  0.905520760000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.641851380000000,  0.653490170000000,  0.031692510000000 ]    mass: 15.999400    reduced_to: 9  - 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symbol: O  # 18    coordinates: [  0.080432790000000,  0.583935310000000,  0.749513850000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.919567210000000,  0.083935310000000,  0.750486150000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.419567210000000,  0.416064690000000,  0.249513850000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.419567210000000,  0.083935310000000,  0.749513850000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.919567210000000,  0.416064690000000,  0.250486150000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.080432790000000,  0.916064690000000,  0.249513850000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.580432790000000,  0.583935310000000,  0.750486150000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.788629640000000,  0.567013830000000,  0.201958530000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.288629640000000,  0.932986170000000,  0.798041470000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.711370360000000,  0.432986170000000,  0.701958530000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.211370360000000,  0.067013830000000,  0.298041470000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.211370360000000,  0.432986170000000,  0.798041470000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.711370360000000,  0.067013830000000,  0.201958530000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.288629640000000,  0.567013830000000,  0.298041470000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.788629640000000,  0.932986170000000,  0.701958530000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.714276220000000,  0.909965130000000,  0.079547570000000 ]    mass: 15.999400    reduced_to: 33  - 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symbol: O  # 42    coordinates: [  0.115664590000000,  0.498842520000000,  0.593458310000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.884335410000000,  0.998842520000000,  0.906541690000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.384335410000000,  0.501157480000000,  0.093458310000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.384335410000000,  0.998842520000000,  0.593458310000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.884335410000000,  0.501157480000000,  0.406541690000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.115664590000000,  0.001157480000000,  0.093458310000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.615664590000000,  0.498842520000000,  0.906541690000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.768472110000000,  0.748161140000000,  0.194781590000000 ]    mass: 15.999400    reduced_to: 49  - 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