# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/685ecf9f-97aa-4f4d-af36-3ab6abc6a2c6/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 SrTi4(PO4)6 / R-3 (148) / materials id 17298](https://mdr.nims.go.jp/datasets/08cd193b-29f4-4d8f-9afc-c0e87957e1d0)

## 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:  - [     4.188148800000004,     2.418028839999998,     7.537101619999993 ] # a  - [    -4.188148809999996,     2.418028839999998,     7.537101619999993 ] # b  - [     0.000000010000004,    -4.836057680000002,     7.537101619999993 ] # c  points:  - symbol: O  # 1    coordinates: [  0.450265920000000,  0.814465960000001,  0.531629550000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.531629550000000,  0.450265930000001,  0.814465950000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.814465950000000,  0.531629560000001,  0.450265920000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.549734080000000,  0.185534060000000,  0.468370450000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.468370450000000,  0.549734090000000,  0.185534050000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.185534050000000,  0.468370460000000,  0.549734080000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.099410950000000,  0.266353900000000,  0.905395820000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.905395820000000,  0.099410930000000,  0.266353920000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.266353920000000,  0.905395800000000,  0.099410950000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.900589050000000,  0.733646090000001,  0.094604180000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.094604180000000,  0.900589060000000,  0.733646080000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.625453640000000,  0.792320410000000,  0.000244120000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.792320420000000,  0.000244110000000,  0.625453640000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.000244120000000,  0.625453630000000,  0.792320420000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.374546360000000,  0.207679580000001,  0.999755880000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.207679580000000,  0.999755880000000,  0.374546360000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.999755880000000,  0.374546360000000,  0.207679580000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.230470670000000,  0.159830440000001,  0.519574770000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.159830450000000,  0.519574760000001,  0.230470670000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.519574770000000,  0.230470660000001,  0.159830450000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.769529330000000,  0.840169550000000,  0.480425230000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.840169540000000,  0.480425240000000,  0.769529330000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.480425230000000,  0.769529340000000,  0.840169540000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.733646080000000,  0.094604190000001,  0.900589050000000 ]    mass: 15.999400  - symbol: P  # 25    coordinates: [  0.970092600000000,  0.537140640000001,  0.248258260000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.248258260000000,  0.970092590000001,  0.537140650000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.537140650000000,  0.248258250000001,  0.970092600000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.029907400000000,  0.462859350000000,  0.751741740000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.751741740000000,  0.029907400000000,  0.462859350000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.462859350000000,  0.751741740000000,  0.029907400000000 ]    mass: 30.973762  - symbol: Ti # 31    coordinates: [  0.644370920000000,  0.644370930000001,  0.644370920000000 ]    mass: 47.867000  - symbol: Ti # 32    coordinates: [  0.355629070000000,  0.355629080000000,  0.355629070000000 ]    mass: 47.867000  - symbol: Ti # 33    coordinates: [  0.148867640000000,  0.148867640000000,  0.148867640000000 ]    mass: 47.867000  - symbol: Ti # 34    coordinates: [  0.851132360000000,  0.851132350000000,  0.851132360000000 ]    mass: 47.867000  - symbol: Sr # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.119384487820270,     0.068926666426191,     0.044225665267511 ] # a*  - [    -0.119384487820270,     0.068926665932464,     0.044225665267511 ] # b*  - [     0.000000000000000,    -0.137853332358655,     0.044225665267511 ] # c*unit_cell:  lattice:  - [     8.376297610000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.188148820000000,     7.254086520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.611304860000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.184812110000000,  0.733824260000000,  0.265453810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.266175740000000,  0.450987860000000,  0.265453810000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.549012140000000,  0.815187890000000,  0.265453810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.481854550000000,  0.599509080000000,  0.067879530000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.400490920000000,  0.882345480000000,  0.067879530000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.117654520000000,  0.518145450000000,  0.067879530000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.009024060000000,  0.184991070000000,  0.090386890000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.815008930000000,  0.824032970000000,  0.090386890000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.175967030000000,  0.990975940000000,  0.090386890000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.657642610000000,  0.148342260000000,  0.242946440000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.851657740000000,  0.509300360000000,  0.242946440000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.486114250000000,  0.139095270000000,  0.139339390000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.652981030000000,  0.513885750000000,  0.139339390000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.860904730000000,  0.347018970000000,  0.139339390000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.180552420000000,  0.194238060000000,  0.193993940000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.013685640000000,  0.819447580000000,  0.193993940000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.805761940000000,  0.986314360000000,  0.193993940000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.927178710000000,  0.783717190000000,  0.303291960000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.856538490000000,  0.072821290000000,  0.303291960000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.216282810000000,  0.143461510000000,  0.303291960000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.739487960000000,  0.549616140000000,  0.030041370000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.810128170000000,  0.260512040000000,  0.030041370000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.450383860000000,  0.189871830000000,  0.030041370000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.490699640000000,  0.342357390000000,  0.242946440000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.851478780000000,  0.067157590000000,  0.598787140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.932842410000000,  0.784321190000000,  0.598787140000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.215678810000000,  0.148521220000000,  0.598787140000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.148521220000000,  0.932842410000000,  0.401212860000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.067157590000000,  0.215678810000000,  0.401212860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.784321190000000,  0.851478780000000,  0.401212860000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.675690730000000,  0.518324410000000,  0.423720220000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.481675590000000,  0.157366300000000,  0.423720220000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.842633700000000,  0.324309270000000,  0.423720220000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.324309270000000,  0.481675590000000,  0.576279780000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.518324410000000,  0.842633700000000,  0.576279780000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.152780910000000,  0.472428610000000,  0.472672720000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.319647690000000,  0.847219090000000,  0.472672720000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.527571390000000,  0.680352310000000,  0.472672720000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.847219090000000,  0.527571390000000,  0.527327280000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.680352310000000,  0.152780910000000,  0.527327280000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.472428610000000,  0.319647690000000,  0.527327280000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.593845370000000,  0.117050520000000,  0.636625300000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.523205160000000,  0.406154630000000,  0.636625300000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.882949480000000,  0.476794840000000,  0.636625300000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.406154630000000,  0.882949480000000,  0.363374700000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.476794840000000,  0.593845370000000,  0.363374700000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.117050520000000,  0.523205160000000,  0.363374700000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.157366300000000,  0.675690730000000,  0.576279780000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.518145450000000,  0.400490920000000,  0.932120470000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.599509080000000,  0.117654520000000,  0.932120470000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.882345480000000,  0.481854550000000,  0.932120470000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.815187890000000,  0.266175740000000,  0.734546190000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.733824260000000,  0.549012140000000,  0.734546190000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.450987860000000,  0.184812110000000,  0.734546190000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.342357390000000,  0.851657740000000,  0.757053560000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.148342260000000,  0.490699640000000,  0.757053560000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.509300360000000,  0.657642610000000,  0.757053560000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.990975940000000,  0.815008930000000,  0.909613110000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.184991070000000,  0.175967030000000,  0.909613110000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.819447580000000,  0.805761940000000,  0.806006060000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.986314360000000,  0.180552420000000,  0.806006060000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.194238060000000,  0.013685640000000,  0.806006060000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 63    coordinates: [  0.513885750000000,  0.860904730000000,  0.860660610000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 64    coordinates: [  0.347018970000000,  0.486114250000000,  0.860660610000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 65    coordinates: [  0.139095270000000,  0.652981030000000,  0.860660610000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.260512040000000,  0.450383860000000,  0.969958630000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 67    coordinates: [  0.189871830000000,  0.739487960000000,  0.969958630000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 68    coordinates: [  0.549616140000000,  0.810128170000000,  0.969958630000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 69    coordinates: [  0.072821290000000,  0.216282810000000,  0.696708040000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.143461510000000,  0.927178710000000,  0.696708040000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 71    coordinates: [  0.783717190000000,  0.856538490000000,  0.696708040000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 72    coordinates: [  0.824032970000000,  0.009024060000000,  0.909613110000000 ]    mass: 15.999400    reduced_to: 24  - symbol: P  # 73    coordinates: [  0.718262100000000,  0.003572240000000,  0.251830500000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 74    coordinates: [  0.996427760000000,  0.714689850000000,  0.251830500000000 ]    mass: 30.973762    reduced_to: 74  - symbol: P  # 75    coordinates: [  0.285310150000000,  0.281737900000000,  0.251830500000000 ]    mass: 30.973762    reduced_to: 75  - symbol: P  # 76    coordinates: [  0.948404570000000,  0.329761090000000,  0.081502830000000 ]    mass: 30.973762    reduced_to: 76  - symbol: P  # 77    coordinates: [  0.670238910000000,  0.618643480000000,  0.081502830000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 78    coordinates: [  0.381356520000000,  0.051595430000000,  0.081502830000000 ]    mass: 30.973762    reduced_to: 78  - symbol: P  # 79    coordinates: [  0.384928760000000,  0.336905580000000,  0.585163830000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 80    coordinates: [  0.663094420000000,  0.048023190000000,  0.585163830000000 ]    mass: 30.973762    reduced_to: 74  - symbol: P  # 81    coordinates: [  0.951976810000000,  0.615071240000000,  0.585163830000000 ]    mass: 30.973762    reduced_to: 75  - symbol: P  # 82    coordinates: [  0.615071240000000,  0.663094420000000,  0.414836170000000 ]    mass: 30.973762    reduced_to: 76  - symbol: P  # 83    coordinates: [  0.336905580000000,  0.951976810000000,  0.414836170000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 84    coordinates: [  0.048023190000000,  0.384928760000000,  0.414836170000000 ]    mass: 30.973762    reduced_to: 78  - symbol: P  # 85    coordinates: [  0.051595430000000,  0.670238910000000,  0.918497170000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 86    coordinates: [  0.329761090000000,  0.381356520000000,  0.918497170000000 ]    mass: 30.973762    reduced_to: 74  - symbol: P  # 87    coordinates: [  0.618643480000000,  0.948404570000000,  0.918497170000000 ]    mass: 30.973762    reduced_to: 75  - symbol: P  # 88    coordinates: [  0.281737900000000,  0.996427760000000,  0.748169500000000 ]    mass: 30.973762    reduced_to: 76  - symbol: P  # 89    coordinates: [  0.003572240000000,  0.285310150000000,  0.748169500000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 90    coordinates: [  0.714689850000000,  0.718262100000000,  0.748169500000000 ]    mass: 30.973762    reduced_to: 78  - symbol: Ti # 91    coordinates: [  0.333333330000000,  0.666666670000000,  0.311037590000000 ]    mass: 47.867000    reduced_to: 91  - symbol: Ti # 92    coordinates: [  0.333333330000000,  0.666666670000000,  0.022295740000000 ]    mass: 47.867000    reduced_to: 92  - symbol: Ti # 93    coordinates: [  0.000000000000000,  0.000000000000000,  0.148867640000000 ]    mass: 47.867000    reduced_to: 93  - symbol: Ti # 94    coordinates: [  0.666666670000000,  0.333333330000000,  0.184465690000000 ]    mass: 47.867000    reduced_to: 94  - symbol: Ti # 95    coordinates: [  0.000000000000000,  0.000000000000000,  0.644370920000000 ]    mass: 47.867000    reduced_to: 91  - symbol: Ti # 96    coordinates: [  0.000000000000000,  0.000000000000000,  0.355629080000000 ]    mass: 47.867000    reduced_to: 92  - symbol: Ti # 97    coordinates: [  0.666666670000000,  0.333333330000000,  0.482200970000000 ]    mass: 47.867000    reduced_to: 93  - symbol: Ti # 98    coordinates: [  0.333333330000000,  0.666666670000000,  0.517799030000000 ]    mass: 47.867000    reduced_to: 94  - symbol: Ti # 99    coordinates: [  0.666666670000000,  0.333333330000000,  0.977704260000000 ]    mass: 47.867000    reduced_to: 91  - symbol: Ti # 100    coordinates: [  0.666666670000000,  0.333333330000000,  0.688962410000000 ]    mass: 47.867000    reduced_to: 92  - symbol: Ti # 101    coordinates: [  0.333333330000000,  0.666666670000000,  0.815534310000000 ]    mass: 47.867000    reduced_to: 93  - symbol: Ti # 102    coordinates: [  0.000000000000000,  0.000000000000000,  0.851132360000000 ]    mass: 47.867000    reduced_to: 94  - symbol: Sr # 103    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 103  - symbol: Sr # 104    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 87.620000    reduced_to: 103  - symbol: Sr # 105    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 87.620000    reduced_to: 103supercell:  lattice:  - [     8.376297610000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.188148820000000,     7.254086520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.611304860000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.184812110000000,  0.733824260000000,  0.265453810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.266175740000000,  0.450987860000000,  0.265453810000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.549012140000000,  0.815187890000000,  0.265453810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.481854550000000,  0.599509080000000,  0.067879530000000 ]    mass: 15.999400    reduced_to: 4  - 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