# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/174c1973-d0c9-49a1-a3ce-d60419c184a2/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 NaGe2(PO4)3 / R-3 (148) / materials id 542919](https://mdr.nims.go.jp/datasets/8d403929-0559-4622-a6b6-1fef04d74e03)

## 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:  - [     4.069551283333338,     2.349556526666664,     7.214180409999992 ] # a  - [    -4.069551286666663,     2.349556526666664,     7.214180409999992 ] # b  - [     0.000000003333337,    -4.699113053333336,     7.214180409999992 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Ge # 3    coordinates: [  0.647821970000000,  0.647821980000001,  0.647821970000000 ]    mass: 72.640000  - symbol: Ge # 4    coordinates: [  0.352178020000000,  0.352178030000000,  0.352178020000000 ]    mass: 72.640000  - symbol: Ge # 5    coordinates: [  0.856196370000000,  0.856196360000000,  0.856196370000000 ]    mass: 72.640000  - symbol: Ge # 6    coordinates: [  0.143803640000000,  0.143803640000000,  0.143803640000000 ]    mass: 72.640000  - symbol: P  # 7    coordinates: [  0.965568880000000,  0.536623300000001,  0.249195500000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.536623290000000,  0.249195510000001,  0.965568880000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.249195500000000,  0.965568890000001,  0.536623290000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.034431120000000,  0.463376710000000,  0.750804510000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.463376720000000,  0.750804500000000,  0.034431120000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.750804510000000,  0.034431110000000,  0.463376720000000 ]    mass: 30.973762  - symbol: O  # 13    coordinates: [  0.802403380000000,  0.519461730000001,  0.459593550000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.519461730000000,  0.459593550000001,  0.802403380000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.459593550000000,  0.802403380000001,  0.519461730000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.197596610000000,  0.480538280000000,  0.540406440000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.480538260000000,  0.540406460000000,  0.197596610000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.540406440000000,  0.197596630000000,  0.480538260000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.892108530000000,  0.744167010000001,  0.098992690000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.744167010000000,  0.098992690000001,  0.892108530000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.098992690000000,  0.892108530000000,  0.744167010000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.107891470000000,  0.255832980000000,  0.901007310000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.255832980000000,  0.901007310000000,  0.107891470000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.901007310000000,  0.107891470000000,  0.255832980000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.161236110000000,  0.521934720000001,  0.231213180000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.521934720000000,  0.231213180000001,  0.161236110000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.231213180000000,  0.161236110000001,  0.521934720000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.838763890000000,  0.478065270000000,  0.768786820000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.478065280000000,  0.768786810000000,  0.838763890000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.768786820000000,  0.838763880000000,  0.478065280000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.990939800000000,  0.375393020000000,  0.201594480000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.375393020000000,  0.201594480000001,  0.990939800000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.201594480000000,  0.990939800000001,  0.375393020000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.009060200000000,  0.624606970000000,  0.798405520000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.624606970000000,  0.798405520000000,  0.009060200000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.798405520000000,  0.009060200000000,  0.624606970000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.122863668494105,     0.070935372262735,     0.046205294903809 ] # a*  - [    -0.122863668494105,     0.070935372088428,     0.046205294903809 ] # b*  - [     0.000000000000000,    -0.141870744351163,     0.046205294903809 ] # c*unit_cell:  lattice:  - [     8.139102570000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.069551290000000,     7.048669580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.642541229999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Ge # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.314488640000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.018844690000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.189529700000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.143803640000000 ]    mass: 72.640000    reduced_to: 10  - symbol: Ge # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.647821970000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.352178030000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Ge # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.522863030000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.477136970000000 ]    mass: 72.640000    reduced_to: 10  - symbol: Ge # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.981155310000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.685511360000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Ge # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.856196360000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.810470300000000 ]    mass: 72.640000    reduced_to: 10  - symbol: P  # 19    coordinates: [  0.715106320000000,  0.001267060000000,  0.250462560000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.286160730000000,  0.284893680000000,  0.250462560000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.998732940000000,  0.713839270000000,  0.250462560000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.951560340000000,  0.332066270000000,  0.082870780000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.380505940000000,  0.048439660000000,  0.082870780000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.667933730000000,  0.619494060000000,  0.082870780000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.381772990000000,  0.334600400000000,  0.583795890000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 26    coordinates: [  0.952827400000000,  0.618227010000000,  0.583795890000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 27    coordinates: [  0.665399600000000,  0.047172600000000,  0.583795890000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 28    coordinates: [  0.618227010000000,  0.665399600000000,  0.416204110000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 29    coordinates: [  0.047172600000000,  0.381772990000000,  0.416204110000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 30    coordinates: [  0.334600400000000,  0.952827400000000,  0.416204110000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 31    coordinates: [  0.048439660000000,  0.667933730000000,  0.917129220000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 32    coordinates: [  0.619494060000000,  0.951560340000000,  0.917129220000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 33    coordinates: [  0.332066270000000,  0.380505940000000,  0.917129220000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 34    coordinates: [  0.284893680000000,  0.998732940000000,  0.749537440000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 35    coordinates: [  0.713839270000000,  0.715106320000000,  0.749537440000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 36    coordinates: [  0.001267060000000,  0.286160730000000,  0.749537440000000 ]    mass: 30.973762    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.541917160000000,  0.800892670000000,  0.260486220000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.258975510000000,  0.458082840000000,  0.260486220000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.199107330000000,  0.741024490000000,  0.260486220000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.124749500000000,  0.532440670000000,  0.072847110000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.407691150000000,  0.875250500000000,  0.072847110000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.467559330000000,  0.592308850000000,  0.072847110000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.647019120000000,  0.146096720000000,  0.245089410000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.499077600000000,  0.352980880000000,  0.245089410000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.853903280000000,  0.500922400000000,  0.245089410000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.019647550000000,  0.187236610000000,  0.088243920000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.167589060000000,  0.980352450000000,  0.088243920000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.812763390000000,  0.832410940000000,  0.088243920000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.856441440000000,  0.073581490000000,  0.304794670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.217140050000000,  0.143558560000000,  0.304794670000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.926418510000000,  0.782859950000000,  0.304794670000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.810225230000000,  0.259751840000000,  0.028538660000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.449526620000000,  0.189774770000000,  0.028538660000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.740248160000000,  0.550473380000000,  0.028538660000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.801630700000000,  0.987714620000000,  0.189309100000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.186083920000000,  0.198369300000000,  0.189309100000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.012285380000000,  0.813916080000000,  0.189309100000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.865035970000000,  0.345618710000000,  0.144024230000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.480582740000000,  0.134964030000000,  0.144024230000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.654381290000000,  0.519417260000000,  0.144024230000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.208583830000000,  0.134226000000000,  0.593819560000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.925642180000000,  0.791416170000000,  0.593819560000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.865774000000000,  0.074357820000000,  0.593819560000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.791416170000000,  0.865774000000000,  0.406180440000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.074357820000000,  0.208583830000000,  0.406180440000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.134226000000000,  0.925642180000000,  0.406180440000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.313685790000000,  0.479430060000000,  0.578422750000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.165744270000000,  0.686314210000000,  0.578422750000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.520569940000000,  0.834255730000000,  0.578422750000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.686314210000000,  0.520569940000000,  0.421577250000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.834255730000000,  0.313685790000000,  0.421577250000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.479430060000000,  0.165744270000000,  0.421577250000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.523108100000000,  0.406914830000000,  0.638128010000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.883806710000000,  0.476891900000000,  0.638128010000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.593085170000000,  0.116193290000000,  0.638128010000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.476891900000000,  0.593085170000000,  0.361871990000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.116193290000000,  0.523108100000000,  0.361871990000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.406914830000000,  0.883806710000000,  0.361871990000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.468297370000000,  0.321047960000000,  0.522642430000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.852750590000000,  0.531702630000000,  0.522642430000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 81    coordinates: [  0.678952040000000,  0.147249410000000,  0.522642430000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.531702630000000,  0.678952040000000,  0.477357570000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 83    coordinates: [  0.147249410000000,  0.468297370000000,  0.477357570000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 84    coordinates: [  0.321047960000000,  0.852750590000000,  0.477357570000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 85    coordinates: [  0.875250500000000,  0.467559330000000,  0.927152890000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 86    coordinates: [  0.592308850000000,  0.124749500000000,  0.927152890000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 87    coordinates: [  0.532440670000000,  0.407691150000000,  0.927152890000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 88    coordinates: [  0.458082840000000,  0.199107330000000,  0.739513780000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 89    coordinates: [  0.741024490000000,  0.541917160000000,  0.739513780000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 90    coordinates: [  0.800892670000000,  0.258975510000000,  0.739513780000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 91    coordinates: [  0.980352450000000,  0.812763390000000,  0.911756080000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 92    coordinates: [  0.832410940000000,  0.019647550000000,  0.911756080000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 93    coordinates: [  0.187236610000000,  0.167589060000000,  0.911756080000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 94    coordinates: [  0.352980880000000,  0.853903280000000,  0.754910590000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 95    coordinates: [  0.500922400000000,  0.647019120000000,  0.754910590000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 96    coordinates: [  0.146096720000000,  0.499077600000000,  0.754910590000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 97    coordinates: [  0.189774770000000,  0.740248160000000,  0.971461340000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 98    coordinates: [  0.550473380000000,  0.810225230000000,  0.971461340000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 99    coordinates: [  0.259751840000000,  0.449526620000000,  0.971461340000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 100    coordinates: [  0.143558560000000,  0.926418510000000,  0.695205330000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 101    coordinates: [  0.782859950000000,  0.856441440000000,  0.695205330000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 102    coordinates: [  0.073581490000000,  0.217140050000000,  0.695205330000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 103    coordinates: [  0.134964030000000,  0.654381290000000,  0.855975770000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 104    coordinates: [  0.519417260000000,  0.865035970000000,  0.855975770000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 105    coordinates: [  0.345618710000000,  0.480582740000000,  0.855975770000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 106    coordinates: [  0.198369300000000,  0.012285380000000,  0.810690900000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 107    coordinates: [  0.813916080000000,  0.801630700000000,  0.810690900000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 108    coordinates: [  0.987714620000000,  0.186083920000000,  0.810690900000000 ]    mass: 15.999400    reduced_to: 60supercell:  lattice:  - [     8.139102570000000,     0.000000000000000,     0.000000000000000 ] # a  - 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