# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6a44758-0905-4e4a-9aed-3d2b040104d6/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 KGe2(PO4)3 / R-3 (148) / materials id 18203](https://mdr.nims.go.jp/datasets/0471a9e2-0734-4f90-bc61-db219a9cd084)

## 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:  - [     4.016207010000003,     2.318758209999997,     7.578548439999992 ] # a  - [    -4.016207019999996,     2.318758189999997,     7.578548439999992 ] # b  - [     0.000000010000004,    -4.637516400000002,     7.578548439999992 ] # c  points:  - symbol: O  # 1    coordinates: [  0.467272450000000,  0.815197620000001,  0.524659620000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.524659620000000,  0.467272450000001,  0.815197620000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.815197620000000,  0.524659620000001,  0.467272450000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.532727540000000,  0.184802380000000,  0.475340380000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.475340380000000,  0.532727540000000,  0.184802380000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.184802380000000,  0.475340380000000,  0.532727540000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.265991370000000,  0.902577670000000,  0.116502030000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.116502030000000,  0.265991360000000,  0.902577680000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.902577680000000,  0.116502020000000,  0.265991370000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.734008630000000,  0.097422320000001,  0.883497970000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.883497970000000,  0.734008630000001,  0.097422320000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.097422320000000,  0.883497970000001,  0.734008630000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.768630940000000,  0.016295910000000,  0.636348750000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.016295900000000,  0.636348760000000,  0.768630940000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.636348750000000,  0.768630950000000,  0.016295900000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.231369060000000,  0.983704100000001,  0.363651260000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.983704100000000,  0.363651260000000,  0.231369060000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.363651260000000,  0.231369060000001,  0.983704100000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.167496410000000,  0.522314770000001,  0.211229670000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.522314760000000,  0.211229680000001,  0.167496410000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.211229670000000,  0.167496420000001,  0.522314760000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.832503600000000,  0.477685230000000,  0.788770340000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.477685250000000,  0.788770320000000,  0.832503600000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.788770340000000,  0.832503580000000,  0.477685250000000 ]    mass: 15.999400  - symbol: P  # 25    coordinates: [  0.533445430000000,  0.252100360000001,  0.966572840000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.966572840000000,  0.533445440000001,  0.252100350000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.252100350000000,  0.966572850000001,  0.533445430000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.466554560000000,  0.747899640000000,  0.033427160000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.033427160000000,  0.466554550000000,  0.747899650000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.747899650000000,  0.033427150000000,  0.466554560000000 ]    mass: 30.973762  - symbol: K  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 32    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Ge # 33    coordinates: [  0.147603730000000,  0.147603730000000,  0.147603730000000 ]    mass: 72.640000  - symbol: Ge # 34    coordinates: [  0.852396270000000,  0.852396260000000,  0.852396270000000 ]    mass: 72.640000  - symbol: Ge # 35    coordinates: [  0.347051570000000,  0.347051580000000,  0.347051570000000 ]    mass: 72.640000  - symbol: Ge # 36    coordinates: [  0.652948420000000,  0.652948430000001,  0.652948420000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [     0.124495574409833,     0.071877553808390,     0.043983796629706 ] # a*  - [    -0.124495574767770,     0.071877553271483,     0.043983796629706 ] # b*  - [     0.000000000357937,    -0.143755107079873,     0.043983796629706 ] # c*unit_cell:  lattice:  - [     8.032414030000000,     0.000000020000000,     0.000000000000000 ] # a  - [    -4.016207030000000,     6.956274590000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.735645320000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.198229220000000,  0.744383610000000,  0.269043230000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.255616390000000,  0.453845610000000,  0.269043230000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.546154390000000,  0.801770780000000,  0.269043230000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.468437440000000,  0.588949720000000,  0.064290100000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.411050280000000,  0.879487720000000,  0.064290100000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.120512280000000,  0.531562560000000,  0.064290100000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.170967680000000,  0.978521660000000,  0.095023690000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.021478340000000,  0.192446010000000,  0.095023690000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.807553990000000,  0.829032320000000,  0.095023690000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.495698990000000,  0.354811670000000,  0.238309640000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.645188330000000,  0.140887320000000,  0.238309640000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.859112680000000,  0.504301010000000,  0.238309640000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.628205740000000,  0.504076450000000,  0.140425200000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.875870700000000,  0.371794260000000,  0.140425200000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.495923550000000,  0.124129300000000,  0.140425200000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.038460920000000,  0.829256880000000,  0.192908140000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.790795960000000,  0.961539080000000,  0.192908140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.170743120000000,  0.209204040000000,  0.192908140000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.867149460000000,  0.089117280000000,  0.300346950000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.221967810000000,  0.132850540000000,  0.300346950000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.910882720000000,  0.778032190000000,  0.300346950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.799517210000000,  0.244216050000000,  0.032986390000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.444698860000000,  0.200482790000000,  0.032986390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.755783950000000,  0.555301140000000,  0.032986390000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.864895890000000,  0.077716940000000,  0.602376570000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.922283060000000,  0.787178950000000,  0.602376570000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.212821050000000,  0.135104110000000,  0.602376570000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.135104110000000,  0.922283060000000,  0.397623430000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.077716940000000,  0.212821050000000,  0.397623430000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.787178950000000,  0.864895890000000,  0.397623430000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.837634340000000,  0.311855000000000,  0.428357030000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.688145000000000,  0.525779350000000,  0.428357030000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.474220650000000,  0.162365660000000,  0.428357030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.162365660000000,  0.688145000000000,  0.571642970000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.311855000000000,  0.474220650000000,  0.571642970000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.525779350000000,  0.837634340000000,  0.571642970000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.294872410000000,  0.837409790000000,  0.473758530000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.542537370000000,  0.705127590000000,  0.473758530000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.162590210000000,  0.457462630000000,  0.473758530000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.705127590000000,  0.162590210000000,  0.526241470000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.457462630000000,  0.294872410000000,  0.526241470000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.837409790000000,  0.542537370000000,  0.526241470000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.533816120000000,  0.422450620000000,  0.633680280000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.888634470000000,  0.466183880000000,  0.633680280000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.577549380000000,  0.111365530000000,  0.633680280000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.466183880000000,  0.577549380000000,  0.366319720000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.111365530000000,  0.533816120000000,  0.366319720000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.422450620000000,  0.888634470000000,  0.366319720000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.531562560000000,  0.411050280000000,  0.935709900000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.588949720000000,  0.120512280000000,  0.935709900000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.879487720000000,  0.468437440000000,  0.935709900000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.801770780000000,  0.255616390000000,  0.730956770000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.744383610000000,  0.546154390000000,  0.730956770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.453845610000000,  0.198229220000000,  0.730956770000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.504301010000000,  0.645188330000000,  0.761690360000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.354811670000000,  0.859112680000000,  0.761690360000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.140887320000000,  0.495698990000000,  0.761690360000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.829032320000000,  0.021478340000000,  0.904976310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.978521660000000,  0.807553990000000,  0.904976310000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.192446010000000,  0.170967680000000,  0.904976310000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.961539080000000,  0.170743120000000,  0.807091860000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.209204040000000,  0.038460920000000,  0.807091860000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 63    coordinates: [  0.829256880000000,  0.790795960000000,  0.807091860000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 64    coordinates: [  0.371794260000000,  0.495923550000000,  0.859574800000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 65    coordinates: [  0.124129300000000,  0.628205740000000,  0.859574800000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.504076450000000,  0.875870700000000,  0.859574800000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 67    coordinates: [  0.200482790000000,  0.755783950000000,  0.967013610000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 68    coordinates: [  0.555301140000000,  0.799517210000000,  0.967013610000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 69    coordinates: [  0.244216050000000,  0.444698860000000,  0.967013610000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.132850540000000,  0.910882720000000,  0.699653050000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 71    coordinates: [  0.778032190000000,  0.867149460000000,  0.699653050000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 72    coordinates: [  0.089117280000000,  0.221967810000000,  0.699653050000000 ]    mass: 15.999400    reduced_to: 24  - symbol: P  # 73    coordinates: [  0.282739220000000,  0.284133370000000,  0.250706210000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 74    coordinates: [  0.715866630000000,  0.998605860000000,  0.250706210000000 ]    mass: 30.973762    reduced_to: 74  - symbol: P  # 75    coordinates: [  0.001394140000000,  0.717260780000000,  0.250706210000000 ]    mass: 30.973762    reduced_to: 75  - symbol: P  # 76    coordinates: [  0.383927440000000,  0.049199960000000,  0.082627120000000 ]    mass: 30.973762    reduced_to: 76  - symbol: P  # 77    coordinates: [  0.950800040000000,  0.334727470000000,  0.082627120000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 78    coordinates: [  0.665272530000000,  0.616072560000000,  0.082627120000000 ]    mass: 30.973762    reduced_to: 78  - symbol: P  # 79    coordinates: [  0.949405890000000,  0.617466710000000,  0.584039540000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 80    coordinates: [  0.382533290000000,  0.331939190000000,  0.584039540000000 ]    mass: 30.973762    reduced_to: 74  - symbol: P  # 81    coordinates: [  0.668060810000000,  0.050594110000000,  0.584039540000000 ]    mass: 30.973762    reduced_to: 75  - symbol: P  # 82    coordinates: [  0.050594110000000,  0.382533290000000,  0.415960460000000 ]    mass: 30.973762    reduced_to: 76  - symbol: P  # 83    coordinates: [  0.617466710000000,  0.668060810000000,  0.415960460000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 84    coordinates: [  0.331939190000000,  0.949405890000000,  0.415960460000000 ]    mass: 30.973762    reduced_to: 78  - symbol: P  # 85    coordinates: [  0.616072560000000,  0.950800040000000,  0.917372880000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 86    coordinates: [  0.049199960000000,  0.665272530000000,  0.917372880000000 ]    mass: 30.973762    reduced_to: 74  - symbol: P  # 87    coordinates: [  0.334727470000000,  0.383927440000000,  0.917372880000000 ]    mass: 30.973762    reduced_to: 75  - symbol: P  # 88    coordinates: [  0.717260780000000,  0.715866630000000,  0.749293790000000 ]    mass: 30.973762    reduced_to: 76  - symbol: P  # 89    coordinates: [  0.284133370000000,  0.001394140000000,  0.749293790000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 90    coordinates: [  0.998605860000000,  0.282739220000000,  0.749293790000000 ]    mass: 30.973762    reduced_to: 78  - symbol: K  # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 92    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 92  - symbol: K  # 93    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 91  - 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symbol: Ge # 102    coordinates: [  0.333333330000000,  0.666666670000000,  0.519062940000000 ]    mass: 72.640000    reduced_to: 98  - symbol: Ge # 103    coordinates: [  0.000000000000000,  0.000000000000000,  0.347051580000000 ]    mass: 72.640000    reduced_to: 99  - symbol: Ge # 104    coordinates: [  0.000000000000000,  0.000000000000000,  0.652948420000000 ]    mass: 72.640000    reduced_to: 100  - symbol: Ge # 105    coordinates: [  0.333333330000000,  0.666666670000000,  0.814270400000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 106    coordinates: [  0.000000000000000,  0.000000000000000,  0.852396270000000 ]    mass: 72.640000    reduced_to: 98  - symbol: Ge # 107    coordinates: [  0.666666670000000,  0.333333330000000,  0.680384910000000 ]    mass: 72.640000    reduced_to: 99  - symbol: Ge # 108    coordinates: [  0.666666670000000,  0.333333330000000,  0.986281760000000 ]    mass: 72.640000    reduced_to: 100supercell:  lattice:  - [     8.032414030000000,     0.000000020000000,     0.000000000000000 ] # a  - 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