# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bbadd87d-204b-4bf7-bf61-95f0aca95580/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 Ge5P6O25 / R-3 (148) / materials id 18049](https://mdr.nims.go.jp/datasets/98942fce-9cbd-4885-9d43-64072cc78eed)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.015726530000004,     2.318480813333331,     8.356001096666658 ] # a  - [    -4.015726549999996,     2.318480783333331,     8.356001096666658 ] # b  - [     0.000000020000004,    -4.636961596666668,     8.356001096666658 ] # c  points:  - symbol: O  # 1    coordinates: [  0.433290940000000,  0.095094880000001,  0.132328680000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.095094880000000,  0.132328680000002,  0.433290940000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.132328680000000,  0.433290940000002,  0.095094880000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.566709060000000,  0.904905120000001,  0.867671320000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.904905120000000,  0.867671320000001,  0.566709060000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.867671320000000,  0.566709060000001,  0.904905120000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.562462100000000,  0.810223610000002,  0.408484130000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.810223590000000,  0.408484150000002,  0.562462100000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.408484130000000,  0.562462120000002,  0.810223590000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.437537900000000,  0.189776390000001,  0.591515870000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.189776410000000,  0.591515850000001,  0.437537900000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.910962100000000,  0.264831570000001,  0.224196680000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.224196680000000,  0.910962110000001,  0.264831560000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.264831560000000,  0.224196690000001,  0.910962100000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.089037900000000,  0.735168430000002,  0.775803320000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.775803320000000,  0.089037890000002,  0.735168440000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.735168440000000,  0.775803310000002,  0.089037900000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.898693250000000,  0.261604560000001,  0.963517790000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.963517790000000,  0.898693250000001,  0.261604560000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.261604560000000,  0.963517790000001,  0.898693250000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.101306750000000,  0.738395440000002,  0.036482210000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.036482210000000,  0.101306750000002,  0.738395440000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.738395440000000,  0.036482210000002,  0.101306750000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.591515870000000,  0.437537880000001,  0.189776410000000 ]    mass: 15.999400  - symbol: P  # 26    coordinates: [  0.619754180000000,  0.931166710000002,  0.175112430000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.931166710000000,  0.175112430000002,  0.619754180000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.175112430000000,  0.619754180000002,  0.931166710000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.380245820000000,  0.068833290000001,  0.824887570000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.068833290000000,  0.824887570000001,  0.380245820000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.824887570000000,  0.380245820000001,  0.068833290000000 ]    mass: 30.973762  - symbol: Ge # 32    coordinates: [  0.567928630000000,  0.567928630000002,  0.567928630000000 ]    mass: 72.640000  - symbol: Ge # 33    coordinates: [  0.432071370000000,  0.432071370000001,  0.432071370000000 ]    mass: 72.640000  - symbol: Ge # 34    coordinates: [  0.823291520000000,  0.823291530000002,  0.823291520000000 ]    mass: 72.640000  - symbol: Ge # 35    coordinates: [  0.176708480000000,  0.176708470000001,  0.176708480000000 ]    mass: 72.640000  - symbol: Ge # 36    coordinates: [  0.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [     0.124510470008674,     0.071886154084857,     0.039891489897758 ] # a*  - [    -0.124510470545709,     0.071886153010787,     0.039891489897758 ] # b*  - [     0.000000000537035,    -0.143772307095644,     0.039891489897758 ] # c*unit_cell:  lattice:  - [     8.031453080000000,     0.000000030000000,     0.000000000000000 ] # a  - [    -4.015726570000000,     6.955442380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.068003290000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.879719440000000,  0.421242820000000,  0.553571500000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.541523380000000,  0.120280560000000,  0.553571500000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.578757180000000,  0.458476620000000,  0.553571500000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.120280560000000,  0.578757180000000,  0.446428500000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.458476620000000,  0.879719440000000,  0.446428500000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.421242820000000,  0.541523380000000,  0.446428500000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.968738820000000,  0.185239150000000,  0.593723280000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.216500310000000,  0.031261180000000,  0.593723280000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.814760850000000,  0.783499690000000,  0.593723280000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.031261180000000,  0.814760850000000,  0.406276720000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.783499690000000,  0.968738820000000,  0.406276720000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.444298650000000,  0.242466770000000,  0.466663450000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.757533230000000,  0.201831890000000,  0.466663450000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.798168110000000,  0.555701350000000,  0.466663450000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.555701350000000,  0.757533230000000,  0.533336550000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.242466770000000,  0.798168110000000,  0.533336550000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.201831890000000,  0.444298650000000,  0.533336550000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.524088050000000,  0.411087410000000,  0.374605200000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.588912590000000,  0.113000640000000,  0.374605200000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.886999360000000,  0.475911950000000,  0.374605200000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.475911950000000,  0.588912590000000,  0.625394800000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.411087410000000,  0.886999360000000,  0.625394800000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.113000640000000,  0.524088050000000,  0.625394800000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.185239150000000,  0.216500310000000,  0.406276720000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.546386110000000,  0.754576150000000,  0.886904830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.208190040000000,  0.453613890000000,  0.886904830000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 28    coordinates: [  0.245423850000000,  0.791809960000000,  0.886904830000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.786947220000000,  0.912090510000000,  0.779761840000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 30    coordinates: [  0.125143290000000,  0.213052780000000,  0.779761840000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.087909490000000,  0.874856710000000,  0.779761840000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 32    coordinates: [  0.635405490000000,  0.518572480000000,  0.927056620000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.883166980000000,  0.364594510000000,  0.927056620000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 34    coordinates: [  0.481427520000000,  0.116833020000000,  0.927056620000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.697927840000000,  0.148094190000000,  0.739610050000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.450166360000000,  0.302072160000000,  0.739610050000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 38    coordinates: [  0.110965320000000,  0.575800110000000,  0.799996780000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.424199890000000,  0.535165220000000,  0.799996780000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 40    coordinates: [  0.464834780000000,  0.889034680000000,  0.799996780000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.222368010000000,  0.090866560000000,  0.866669880000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 42    coordinates: [  0.909133440000000,  0.131501440000000,  0.866669880000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.868498560000000,  0.777631990000000,  0.866669880000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 44    coordinates: [  0.190754720000000,  0.744420750000000,  0.707938530000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.255579250000000,  0.446333970000000,  0.707938530000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 46    coordinates: [  0.553666030000000,  0.809245280000000,  0.707938530000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.142578620000000,  0.922245920000000,  0.958728130000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 48    coordinates: [  0.077754080000000,  0.220332690000000,  0.958728130000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 49    coordinates: [  0.779667310000000,  0.857421380000000,  0.958728130000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 50    coordinates: [  0.851905810000000,  0.549833640000000,  0.739610050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 51    coordinates: [  0.213052780000000,  0.087909490000000,  0.220238160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 52    coordinates: [  0.874856710000000,  0.786947220000000,  0.220238160000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 53    coordinates: [  0.912090510000000,  0.125143290000000,  0.220238160000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 54    coordinates: [  0.453613890000000,  0.245423850000000,  0.113095170000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 55    coordinates: [  0.791809960000000,  0.546386110000000,  0.113095170000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 56    coordinates: [  0.754576150000000,  0.208190040000000,  0.113095170000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 57    coordinates: [  0.302072160000000,  0.851905810000000,  0.260389950000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 58    coordinates: [  0.549833640000000,  0.697927840000000,  0.260389950000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 59    coordinates: [  0.148094190000000,  0.450166360000000,  0.260389950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 60    coordinates: [  0.364594510000000,  0.481427520000000,  0.072943380000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 61    coordinates: [  0.116833020000000,  0.635405490000000,  0.072943380000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 62    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 63    coordinates: [  0.777631990000000,  0.909133440000000,  0.133330120000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 64    coordinates: [  0.090866560000000,  0.868498560000000,  0.133330120000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 65    coordinates: [  0.131501440000000,  0.222368010000000,  0.133330120000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 66    coordinates: [  0.889034680000000,  0.424199890000000,  0.200003220000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 67    coordinates: [  0.575800110000000,  0.464834780000000,  0.200003220000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 68    coordinates: [  0.535165220000000,  0.110965320000000,  0.200003220000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 69    coordinates: [  0.857421380000000,  0.077754080000000,  0.041271870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 70    coordinates: [  0.922245920000000,  0.779667310000000,  0.041271870000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 71    coordinates: [  0.220332690000000,  0.142578620000000,  0.041271870000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 72    coordinates: [  0.809245280000000,  0.255579250000000,  0.292061470000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 73    coordinates: [  0.744420750000000,  0.553666030000000,  0.292061470000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 74    coordinates: [  0.446333970000000,  0.190754720000000,  0.292061470000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 75    coordinates: [  0.518572480000000,  0.883166980000000,  0.072943380000000 ]    mass: 15.999400    reduced_to: 25  - symbol: P  # 76    coordinates: [  0.044409740000000,  0.400232010000000,  0.575344440000000 ]    mass: 30.973762    reduced_to: 76  - symbol: P  # 77    coordinates: [  0.355822270000000,  0.955590260000000,  0.575344440000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 78    coordinates: [  0.599767990000000,  0.644177730000000,  0.575344440000000 ]    mass: 30.973762    reduced_to: 78  - symbol: P  # 79    coordinates: [  0.955590260000000,  0.599767990000000,  0.424655560000000 ]    mass: 30.973762    reduced_to: 79  - symbol: P  # 80    coordinates: [  0.644177730000000,  0.044409740000000,  0.424655560000000 ]    mass: 30.973762    reduced_to: 80  - symbol: P  # 81    coordinates: [  0.400232010000000,  0.355822270000000,  0.424655560000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 82    coordinates: [  0.711076410000000,  0.733565350000000,  0.908677770000000 ]    mass: 30.973762    reduced_to: 76  - symbol: P  # 83    coordinates: [  0.022488940000000,  0.288923590000000,  0.908677770000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 84    coordinates: [  0.266434650000000,  0.977511060000000,  0.908677770000000 ]    mass: 30.973762    reduced_to: 78  - symbol: P  # 85    coordinates: [  0.622256930000000,  0.933101320000000,  0.757988900000000 ]    mass: 30.973762    reduced_to: 79  - symbol: P  # 86    coordinates: [  0.310844390000000,  0.377743070000000,  0.757988900000000 ]    mass: 30.973762    reduced_to: 80  - symbol: P  # 87    coordinates: [  0.066898680000000,  0.689155610000000,  0.757988900000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 88    coordinates: [  0.377743070000000,  0.066898680000000,  0.242011100000000 ]    mass: 30.973762    reduced_to: 76  - symbol: P  # 89    coordinates: [  0.689155610000000,  0.622256930000000,  0.242011100000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 90    coordinates: [  0.933101320000000,  0.310844390000000,  0.242011100000000 ]    mass: 30.973762    reduced_to: 78  - symbol: P  # 91    coordinates: [  0.288923590000000,  0.266434650000000,  0.091322230000000 ]    mass: 30.973762    reduced_to: 79  - symbol: P  # 92    coordinates: [  0.977511060000000,  0.711076410000000,  0.091322230000000 ]    mass: 30.973762    reduced_to: 80  - symbol: P  # 93    coordinates: [  0.733565350000000,  0.022488940000000,  0.091322230000000 ]    mass: 30.973762    reduced_to: 81  - 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