# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0a6ef88b-9d24-4884-867e-3ec2a9117b56/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 Lu2Ge2O7 / P4_12_12 (92) / materials id 8346](https://mdr.nims.go.jp/datasets/6e4aa0cf-c59f-4955-933e-02af75ef587d)

## 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: "P4_12_12"  number: 92  Hall_symbol: "P 4abw 2nw"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.679715180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.679715180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.134653780000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.303280950000000,  0.696719050000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.803280950000000,  0.803280950000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.196719050000000,  0.196719050000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.696719050000000,  0.303280950000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.460947340000000,  0.580382710000000,  0.380853400000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.539052660000000,  0.419617290000000,  0.880853400000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.580382710000000,  0.460947340000000,  0.619146600000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.080382710000000,  0.039052660000000,  0.130853400000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.919617290000000,  0.960947340000000,  0.630853400000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.039052660000000,  0.080382710000000,  0.869146600000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.960947340000000,  0.919617290000000,  0.369146600000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.419617290000000,  0.539052660000000,  0.119146600000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.337510610000000,  0.931608210000000,  0.320509880000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.662489390000000,  0.068391790000000,  0.820509880000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.931608210000000,  0.337510610000000,  0.679490120000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.431608210000000,  0.162489390000000,  0.070509880000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.826004660000000,  0.355980150000000,  0.042901640000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.144019850000000,  0.326004660000000,  0.292901640000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.855980150000000,  0.673995340000000,  0.792901640000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.326004660000000,  0.144019850000000,  0.707098360000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.673995340000000,  0.855980150000000,  0.207098360000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.173995340000000,  0.644019850000000,  0.542901640000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.355980150000000,  0.826004660000000,  0.957098360000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.644019850000000,  0.173995340000000,  0.457098360000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.068391790000000,  0.662489390000000,  0.179490120000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.837510610000000,  0.568391790000000,  0.429490120000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.162489390000000,  0.431608210000000,  0.929490120000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.568391790000000,  0.837510610000000,  0.570509880000000 ]    mass: 15.999400  - symbol: Ge # 29    coordinates: [  0.648042160000000,  0.398320680000000,  0.383579070000000 ]    mass: 72.640000  - symbol: Ge # 30    coordinates: [  0.351957840000000,  0.601679320000000,  0.883579070000000 ]    mass: 72.640000  - symbol: Ge # 31    coordinates: [  0.398320680000000,  0.648042160000000,  0.616420930000000 ]    mass: 72.640000  - symbol: Ge # 32    coordinates: [  0.898320680000000,  0.851957840000000,  0.133579070000000 ]    mass: 72.640000  - symbol: Ge # 33    coordinates: [  0.101679320000000,  0.148042160000000,  0.633579070000000 ]    mass: 72.640000  - symbol: Ge # 34    coordinates: [  0.851957840000000,  0.898320680000000,  0.866420930000000 ]    mass: 72.640000  - symbol: Ge # 35    coordinates: [  0.148042160000000,  0.101679320000000,  0.366420930000000 ]    mass: 72.640000  - symbol: Ge # 36    coordinates: [  0.601679320000000,  0.351957840000000,  0.116420930000000 ]    mass: 72.640000  - symbol: Lu # 37    coordinates: [  0.642765250000000,  0.870910450000000,  0.386139920000000 ]    mass: 174.966800  - symbol: Lu # 38    coordinates: [  0.357234750000000,  0.129089550000000,  0.886139920000000 ]    mass: 174.966800  - symbol: Lu # 39    coordinates: [  0.870910450000000,  0.642765250000000,  0.613860080000000 ]    mass: 174.966800  - symbol: Lu # 40    coordinates: [  0.370910450000000,  0.857234750000000,  0.136139920000000 ]    mass: 174.966800  - symbol: Lu # 41    coordinates: [  0.629089550000000,  0.142765250000000,  0.636139920000000 ]    mass: 174.966800  - symbol: Lu # 42    coordinates: [  0.857234750000000,  0.370910450000000,  0.863860080000000 ]    mass: 174.966800  - symbol: Lu # 43    coordinates: [  0.142765250000000,  0.629089550000000,  0.363860080000000 ]    mass: 174.966800  - symbol: Lu # 44    coordinates: [  0.129089550000000,  0.357234750000000,  0.113860080000000 ]    mass: 174.966800  reciprocal_lattice: # without 2pi  - [     0.149706981967456,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.149706981967456,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.082408614051121 ] # c*unit_cell:  lattice:  - [     6.679715180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.679715180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.134653780000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.303280950000000,  0.696719050000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.803280950000000,  0.803280950000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.196719050000000,  0.196719050000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.696719050000000,  0.303280950000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.460947340000000,  0.580382710000000,  0.380853400000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.539052660000000,  0.419617290000000,  0.880853400000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.580382710000000,  0.460947340000000,  0.619146600000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.080382710000000,  0.039052660000000,  0.130853400000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.919617290000000,  0.960947340000000,  0.630853400000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.039052660000000,  0.080382710000000,  0.869146600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.960947340000000,  0.919617290000000,  0.369146600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.419617290000000,  0.539052660000000,  0.119146600000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.337510610000000,  0.931608210000000,  0.320509880000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.662489390000000,  0.068391790000000,  0.820509880000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.931608210000000,  0.337510610000000,  0.679490120000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.431608210000000,  0.162489390000000,  0.070509880000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.826004660000000,  0.355980150000000,  0.042901640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.144019850000000,  0.326004660000000,  0.292901640000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.855980150000000,  0.673995340000000,  0.792901640000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.326004660000000,  0.144019850000000,  0.707098360000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.673995340000000,  0.855980150000000,  0.207098360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.173995340000000,  0.644019850000000,  0.542901640000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.355980150000000,  0.826004660000000,  0.957098360000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.644019850000000,  0.173995340000000,  0.457098360000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.068391790000000,  0.662489390000000,  0.179490120000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.837510610000000,  0.568391790000000,  0.429490120000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.162489390000000,  0.431608210000000,  0.929490120000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.568391790000000,  0.837510610000000,  0.570509880000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.648042160000000,  0.398320680000000,  0.383579070000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.351957840000000,  0.601679320000000,  0.883579070000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 31    coordinates: [  0.398320680000000,  0.648042160000000,  0.616420930000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 32    coordinates: [  0.898320680000000,  0.851957840000000,  0.133579070000000 ]    mass: 72.640000    reduced_to: 32  - symbol: Ge # 33    coordinates: [  0.101679320000000,  0.148042160000000,  0.633579070000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.851957840000000,  0.898320680000000,  0.866420930000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.148042160000000,  0.101679320000000,  0.366420930000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.601679320000000,  0.351957840000000,  0.116420930000000 ]    mass: 72.640000    reduced_to: 36  - symbol: Lu # 37    coordinates: [  0.642765250000000,  0.870910450000000,  0.386139920000000 ]    mass: 174.966800    reduced_to: 37  - symbol: Lu # 38    coordinates: [  0.357234750000000,  0.129089550000000,  0.886139920000000 ]    mass: 174.966800    reduced_to: 38  - symbol: Lu # 39    coordinates: [  0.870910450000000,  0.642765250000000,  0.613860080000000 ]    mass: 174.966800    reduced_to: 39  - symbol: Lu # 40    coordinates: [  0.370910450000000,  0.857234750000000,  0.136139920000000 ]    mass: 174.966800    reduced_to: 40  - symbol: Lu # 41    coordinates: [  0.629089550000000,  0.142765250000000,  0.636139920000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 42    coordinates: [  0.857234750000000,  0.370910450000000,  0.863860080000000 ]    mass: 174.966800    reduced_to: 42  - symbol: Lu # 43    coordinates: [  0.142765250000000,  0.629089550000000,  0.363860080000000 ]    mass: 174.966800    reduced_to: 43  - symbol: Lu # 44    coordinates: [  0.129089550000000,  0.357234750000000,  0.113860080000000 ]    mass: 174.966800    reduced_to: 44supercell:  lattice:  - [     6.679715180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.679715180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.134653780000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.303280950000000,  0.696719050000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.803280950000000,  0.803280950000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.196719050000000,  0.196719050000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.696719050000000,  0.303280950000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.460947340000000,  0.580382710000000,  0.380853400000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.539052660000000,  0.419617290000000,  0.880853400000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.580382710000000,  0.460947340000000,  0.619146600000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.080382710000000,  0.039052660000000,  0.130853400000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.919617290000000,  0.960947340000000,  0.630853400000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.039052660000000,  0.080382710000000,  0.869146600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.960947340000000,  0.919617290000000,  0.369146600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.419617290000000,  0.539052660000000,  0.119146600000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.337510610000000,  0.931608210000000,  0.320509880000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.662489390000000,  0.068391790000000,  0.820509880000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.931608210000000,  0.337510610000000,  0.679490120000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.431608210000000,  0.162489390000000,  0.070509880000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.826004660000000,  0.355980150000000,  0.042901640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.144019850000000,  0.326004660000000,  0.292901640000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.855980150000000,  0.673995340000000,  0.792901640000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.326004660000000,  0.144019850000000,  0.707098360000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.673995340000000,  0.855980150000000,  0.207098360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.173995340000000,  0.644019850000000,  0.542901640000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.355980150000000,  0.826004660000000,  0.957098360000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.644019850000000,  0.173995340000000,  0.457098360000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.068391790000000,  0.662489390000000,  0.179490120000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.837510610000000,  0.568391790000000,  0.429490120000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.162489390000000,  0.431608210000000,  0.929490120000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.568391790000000,  0.837510610000000,  0.570509880000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.648042160000000,  0.398320680000000,  0.383579070000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.351957840000000,  0.601679320000000,  0.883579070000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 31    coordinates: [  0.398320680000000,  0.648042160000000,  0.616420930000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 32    coordinates: [  0.898320680000000,  0.851957840000000,  0.133579070000000 ]    mass: 72.640000    reduced_to: 32  - symbol: Ge # 33    coordinates: [  0.101679320000000,  0.148042160000000,  0.633579070000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.851957840000000,  0.898320680000000,  0.866420930000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.148042160000000,  0.101679320000000,  0.366420930000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.601679320000000,  0.351957840000000,  0.116420930000000 ]    mass: 72.640000    reduced_to: 36  - symbol: Lu # 37    coordinates: [  0.642765250000000,  0.870910450000000,  0.386139920000000 ]    mass: 174.966800    reduced_to: 37  - symbol: Lu # 38    coordinates: [  0.357234750000000,  0.129089550000000,  0.886139920000000 ]    mass: 174.966800    reduced_to: 38  - symbol: Lu # 39    coordinates: [  0.870910450000000,  0.642765250000000,  0.613860080000000 ]    mass: 174.966800    reduced_to: 39  - symbol: Lu # 40    coordinates: [  0.370910450000000,  0.857234750000000,  0.136139920000000 ]    mass: 174.966800    reduced_to: 40  - symbol: Lu # 41    coordinates: [  0.629089550000000,  0.142765250000000,  0.636139920000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 42    coordinates: [  0.857234750000000,  0.370910450000000,  0.863860080000000 ]    mass: 174.966800    reduced_to: 42  - 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