# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2730ef81-3049-40af-9034-0b68abb298dc/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 Y4TiSi2(O3F2)3 / Cmcm (63) / materials id 554376](https://mdr.nims.go.jp/datasets/a518e055-29e1-4c2a-ba2b-83b8bba72300)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.421555030000000,    -5.275733025000000,     0.000000000000000 ] # a  - [     7.421555030000000,     5.275733025000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.033325580000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.418065450000000,  0.289550150000000,  0.250000000000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.923154440000000,  0.336922000000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 3    coordinates: [  0.710449850000000,  0.581934550000000,  0.250000000000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.581934550000000,  0.710449850000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 5    coordinates: [  0.663078000000000,  0.076845560000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 6    coordinates: [  0.336922000000000,  0.923154440000000,  0.250000000000000 ]    mass: 88.905850  - symbol: Y  # 7    coordinates: [  0.289550150000000,  0.418065450000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 8    coordinates: [  0.076845560000000,  0.663078000000000,  0.250000000000000 ]    mass: 88.905850  - symbol: Ti # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000  - symbol: Ti # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000  - symbol: Si # 11    coordinates: [  0.722027450000000,  0.963201470000000,  0.250000000000000 ]    mass: 28.085500  - symbol: Si # 12    coordinates: [  0.277972550000000,  0.036798530000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 13    coordinates: [  0.036798530000000,  0.277972550000000,  0.250000000000000 ]    mass: 28.085500  - symbol: Si # 14    coordinates: [  0.963201470000000,  0.722027450000000,  0.750000000000000 ]    mass: 28.085500  - symbol: O  # 15    coordinates: [  0.778006770000000,  0.033333410000000,  0.444412910000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.971305650000000,  0.467985950000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.937020630000000,  0.062979370000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.028694350000000,  0.532014050000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.192985690000000,  0.224821650000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.221993230000000,  0.966666590000000,  0.944412910000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.775178350000000,  0.807014310000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.778006770000000,  0.033333410000000,  0.055587090000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.966666590000000,  0.221993230000000,  0.444412910000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.033333410000000,  0.778006770000000,  0.555587090000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.966666590000000,  0.221993230000000,  0.055587090000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.467985950000000,  0.971305650000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.033333410000000,  0.778006770000000,  0.944412910000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.532014050000000,  0.028694350000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.807014310000000,  0.775178350000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.221993230000000,  0.966666590000000,  0.555587090000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.224821650000000,  0.192985690000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.062979370000000,  0.937020630000000,  0.250000000000000 ]    mass: 15.999400  - symbol: F  # 33    coordinates: [  0.754429040000000,  0.529346240000000,  0.938161920000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.245570960000000,  0.470653760000000,  0.438161920000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.303208500000000,  0.696791500000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.411060550000000,  0.588939450000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.696791500000000,  0.303208500000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.245570960000000,  0.470653760000000,  0.061838080000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.588939450000000,  0.411060550000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.470653760000000,  0.245570960000000,  0.938161920000000 ]    mass: 18.998403  - symbol: F  # 41    coordinates: [  0.529346240000000,  0.754429040000000,  0.061838080000000 ]    mass: 18.998403  - symbol: F  # 42    coordinates: [  0.754429040000000,  0.529346240000000,  0.561838080000000 ]    mass: 18.998403  - symbol: F  # 43    coordinates: [  0.529346240000000,  0.754429040000000,  0.438161920000000 ]    mass: 18.998403  - symbol: F  # 44    coordinates: [  0.470653760000000,  0.245570960000000,  0.561838080000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.067371325548198,    -0.094773559926300,     0.000000000000000 ] # a*  - [     0.067371325548198,     0.094773559926300,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.142180251521927 ] # c*unit_cell:  lattice:  - [    14.843110060000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.551466050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.033325580000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.853807800000000,  0.435742350000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.130038220000000,  0.206883780000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.146192200000000,  0.435742350000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.146192200000000,  0.564257650000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.869961780000000,  0.206883780000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.130038220000000,  0.793116220000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.853807800000000,  0.564257650000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.869961780000000,  0.793116220000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 8  - symbol: Y  # 9    coordinates: [  0.353807800000000,  0.935742350000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 10    coordinates: [  0.630038220000000,  0.706883780000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 11    coordinates: [  0.646192200000000,  0.935742350000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 12    coordinates: [  0.646192200000000,  0.064257650000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 13    coordinates: [  0.369961780000000,  0.706883780000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 14    coordinates: [  0.630038220000000,  0.293116220000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 15    coordinates: [  0.353807800000000,  0.064257650000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 16    coordinates: [  0.369961780000000,  0.293116220000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 8  - symbol: Ti # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ti # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 18  - symbol: Ti # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ti # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 18  - symbol: Si # 21    coordinates: [  0.342614460000000,  0.620587010000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 21  - symbol: Si # 22    coordinates: [  0.657385540000000,  0.379412990000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 22  - symbol: Si # 23    coordinates: [  0.657385540000000,  0.620587010000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 23  - symbol: Si # 24    coordinates: [  0.342614460000000,  0.379412990000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 24  - symbol: Si # 25    coordinates: [  0.842614460000000,  0.120587010000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 21  - symbol: Si # 26    coordinates: [  0.157385540000000,  0.879412990000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 22  - symbol: Si # 27    coordinates: [  0.157385540000000,  0.120587010000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 23  - symbol: Si # 28    coordinates: [  0.842614460000000,  0.879412990000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 24  - symbol: O  # 29    coordinates: [  0.905670090000000,  0.127663320000000,  0.444412910000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.219645800000000,  0.248340150000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.062979370000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.780354200000000,  0.751659850000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.708903670000000,  0.515917980000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.094329910000000,  0.872336680000000,  0.944412910000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.291096330000000,  0.515917980000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.905670090000000,  0.127663320000000,  0.055587090000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.094329910000000,  0.127663320000000,  0.444412910000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.905670090000000,  0.872336680000000,  0.555587090000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.094329910000000,  0.127663320000000,  0.055587090000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.219645800000000,  0.751659850000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.905670090000000,  0.872336680000000,  0.944412910000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.780354200000000,  0.248340150000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.291096330000000,  0.484082020000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.094329910000000,  0.872336680000000,  0.555587090000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.708903670000000,  0.484082020000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.937020630000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.405670090000000,  0.627663320000000,  0.444412910000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 48    coordinates: [  0.719645800000000,  0.748340150000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.562979370000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 50    coordinates: [  0.280354200000000,  0.251659850000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 51    coordinates: [  0.208903670000000,  0.015917980000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 52    coordinates: [  0.594329910000000,  0.372336680000000,  0.944412910000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 53    coordinates: [  0.791096330000000,  0.015917980000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 54    coordinates: [  0.405670090000000,  0.627663320000000,  0.055587090000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 55    coordinates: [  0.594329910000000,  0.627663320000000,  0.444412910000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 56    coordinates: [  0.405670090000000,  0.372336680000000,  0.555587090000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 57    coordinates: [  0.594329910000000,  0.627663320000000,  0.055587090000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 58    coordinates: [  0.719645800000000,  0.251659850000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 59    coordinates: [  0.405670090000000,  0.372336680000000,  0.944412910000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 60    coordinates: [  0.280354200000000,  0.748340150000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 61    coordinates: [  0.791096330000000,  0.984082020000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 62    coordinates: [  0.594329910000000,  0.372336680000000,  0.555587090000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 63    coordinates: [  0.208903670000000,  0.984082020000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.437020630000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: F  # 65    coordinates: [  0.141887640000000,  0.387458600000000,  0.938161920000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 66    coordinates: [  0.858112360000000,  0.612541400000000,  0.438161920000000 ]    mass: 18.998403    reduced_to: 66  - symbol: F  # 67    coordinates: [  0.000000000000000,  0.696791500000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 68    coordinates: [  0.000000000000000,  0.588939450000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 68  - symbol: F  # 69    coordinates: [  0.000000000000000,  0.303208500000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 70    coordinates: [  0.858112360000000,  0.612541400000000,  0.061838080000000 ]    mass: 18.998403    reduced_to: 70  - symbol: F  # 71    coordinates: [  0.000000000000000,  0.411060550000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 71  - symbol: F  # 72    coordinates: [  0.858112360000000,  0.387458600000000,  0.938161920000000 ]    mass: 18.998403    reduced_to: 72  - symbol: F  # 73    coordinates: [  0.141887640000000,  0.612541400000000,  0.061838080000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 74    coordinates: [  0.141887640000000,  0.387458600000000,  0.561838080000000 ]    mass: 18.998403    reduced_to: 74  - symbol: F  # 75    coordinates: [  0.141887640000000,  0.612541400000000,  0.438161920000000 ]    mass: 18.998403    reduced_to: 75  - symbol: F  # 76    coordinates: [  0.858112360000000,  0.387458600000000,  0.561838080000000 ]    mass: 18.998403    reduced_to: 76  - symbol: F  # 77    coordinates: [  0.641887640000000,  0.887458600000000,  0.938161920000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 78    coordinates: [  0.358112360000000,  0.112541400000000,  0.438161920000000 ]    mass: 18.998403    reduced_to: 66  - symbol: F  # 79    coordinates: [  0.500000000000000,  0.196791500000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 80    coordinates: [  0.500000000000000,  0.088939450000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 68  - symbol: F  # 81    coordinates: [  0.500000000000000,  0.803208500000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 82    coordinates: [  0.358112360000000,  0.112541400000000,  0.061838080000000 ]    mass: 18.998403    reduced_to: 70  - symbol: F  # 83    coordinates: [  0.500000000000000,  0.911060550000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 71  - symbol: F  # 84    coordinates: [  0.358112360000000,  0.887458600000000,  0.938161920000000 ]    mass: 18.998403    reduced_to: 72  - symbol: F  # 85    coordinates: [  0.641887640000000,  0.112541400000000,  0.061838080000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 86    coordinates: [  0.641887640000000,  0.887458600000000,  0.561838080000000 ]    mass: 18.998403    reduced_to: 74  - symbol: F  # 87    coordinates: [  0.641887640000000,  0.112541400000000,  0.438161920000000 ]    mass: 18.998403    reduced_to: 75  - 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