# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ef3c7001-98d8-47d5-b92e-cfcac675f601/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 Li4Ti5O12 / C2/c (15) / materials id 685194](https://mdr.nims.go.jp/datasets/de746e8c-c947-47b1-8d9e-c7fff56d03b0)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"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:  - [     4.168165695000000,    -4.151168685000000,     0.007301950000000 ] # a  - [     4.168165695000000,     4.151168685000000,     0.007301950000000 ] # b  - [    -4.085027190000000,     0.000000000000000,    12.494670220000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.963583510000000,  0.697964030000000,  0.916427000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.627740060000000,  0.372259940000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.697964030000000,  0.963583510000000,  0.416427000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.302035970000000,  0.036416490000000,  0.583573000000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.372259940000000,  0.627740060000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.036416490000000,  0.302035970000000,  0.083573000000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Ti # 9    coordinates: [  0.336261250000000,  0.843377930000000,  0.162629080000000 ]    mass: 47.867000  - symbol: Ti # 10    coordinates: [  0.837522900000000,  0.831209180000000,  0.656671590000000 ]    mass: 47.867000  - symbol: Ti # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 47.867000  - symbol: Ti # 12    coordinates: [  0.843377930000000,  0.336261250000000,  0.662629080000000 ]    mass: 47.867000  - symbol: Ti # 13    coordinates: [  0.168790820000000,  0.162477100000000,  0.843328410000000 ]    mass: 47.867000  - symbol: Ti # 14    coordinates: [  0.663738750000000,  0.156622070000000,  0.837370920000000 ]    mass: 47.867000  - symbol: Ti # 15    coordinates: [  0.162477100000000,  0.168790820000000,  0.343328410000000 ]    mass: 47.867000  - symbol: Ti # 16    coordinates: [  0.831209180000000,  0.837522900000000,  0.156671590000000 ]    mass: 47.867000  - symbol: Ti # 17    coordinates: [  0.156622070000000,  0.663738750000000,  0.337370920000000 ]    mass: 47.867000  - symbol: Ti # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 47.867000  - symbol: O  # 19    coordinates: [  0.381866760000000,  0.910730280000000,  0.323276110000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.740815750000000,  0.739232970000000,  0.510457960000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.048450640000000,  0.587720580000000,  0.668816240000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.398116530000000,  0.416814150000000,  0.341780220000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.741776240000000,  0.276048160000000,  0.512971990000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.910730280000000,  0.381866760000000,  0.823276110000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.416814150000000,  0.398116530000000,  0.841780220000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.723951840000000,  0.258223760000000,  0.987028010000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.260767030000000,  0.259184250000000,  0.989542040000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.061185750000000,  0.086656990000000,  0.672188710000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.412279420000000,  0.951549360000000,  0.831183760000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.913343010000000,  0.938814250000000,  0.827811290000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.587720580000000,  0.048450640000000,  0.168816240000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.086656990000000,  0.061185750000000,  0.172188710000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.938814250000000,  0.913343010000000,  0.327811290000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.276048160000000,  0.741776240000000,  0.012971990000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.739232970000000,  0.740815750000000,  0.010457960000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.089269720000000,  0.618133240000000,  0.176723890000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.583185850000000,  0.601883470000000,  0.158219780000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.258223760000000,  0.723951840000000,  0.487028010000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.951549360000000,  0.412279420000000,  0.331183760000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.601883470000000,  0.583185850000000,  0.658219780000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.259184250000000,  0.260767030000000,  0.489542040000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.618133240000000,  0.089269720000000,  0.676723890000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.119888177724777,    -0.120448008245659,     0.039196429929086 ] # a*  - [     0.119888177724777,     0.120448008245659,     0.039196429929086 ] # b*  - [    -0.000140126544186,     0.000000000000000,     0.079988311948977 ] # c*unit_cell:  lattice:  - [     8.336331390000000,     0.000000000000000,     0.014603900000000 ] # a  - [     0.000000000000000,     8.302337370000000,     0.000000000000000 ] # b  - [    -4.085027190000000,     0.000000000000000,    12.494670220000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.830773770000000,  0.867190260000000,  0.916427000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.372259940000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.830773770000000,  0.132809740000000,  0.416427000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.669226230000000,  0.367190260000000,  0.583573000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.627740060000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.669226230000000,  0.632809740000000,  0.083573000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.330773770000000,  0.367190260000000,  0.916427000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.872259940000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 11    coordinates: [  0.330773770000000,  0.632809740000000,  0.416427000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.169226230000000,  0.867190260000000,  0.583573000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.500000000000000,  0.127740060000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 15    coordinates: [  0.169226230000000,  0.132809740000000,  0.083573000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Ti # 17    coordinates: [  0.589819590000000,  0.253558340000000,  0.162629080000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ti # 18    coordinates: [  0.834366040000000,  0.996843140000000,  0.656671590000000 ]    mass: 47.867000    reduced_to: 18  - symbol: Ti # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 19  - symbol: Ti # 20    coordinates: [  0.089819590000000,  0.246441660000000,  0.662629080000000 ]    mass: 47.867000    reduced_to: 20  - symbol: Ti # 21    coordinates: [  0.665633960000000,  0.496843140000000,  0.843328410000000 ]    mass: 47.867000    reduced_to: 21  - symbol: Ti # 22    coordinates: [  0.910180410000000,  0.246441660000000,  0.837370920000000 ]    mass: 47.867000    reduced_to: 22  - symbol: Ti # 23    coordinates: [  0.665633960000000,  0.503156860000000,  0.343328410000000 ]    mass: 47.867000    reduced_to: 23  - symbol: Ti # 24    coordinates: [  0.834366040000000,  0.003156860000000,  0.156671590000000 ]    mass: 47.867000    reduced_to: 24  - symbol: Ti # 25    coordinates: [  0.910180410000000,  0.753558340000000,  0.337370920000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 26  - symbol: Ti # 27    coordinates: [  0.089819590000000,  0.753558340000000,  0.162629080000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ti # 28    coordinates: [  0.334366040000000,  0.496843140000000,  0.656671590000000 ]    mass: 47.867000    reduced_to: 18  - symbol: Ti # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 19  - symbol: Ti # 30    coordinates: [  0.589819590000000,  0.746441660000000,  0.662629080000000 ]    mass: 47.867000    reduced_to: 20  - symbol: Ti # 31    coordinates: [  0.165633960000000,  0.996843140000000,  0.843328410000000 ]    mass: 47.867000    reduced_to: 21  - symbol: Ti # 32    coordinates: [  0.410180410000000,  0.746441660000000,  0.837370920000000 ]    mass: 47.867000    reduced_to: 22  - symbol: Ti # 33    coordinates: [  0.165633960000000,  0.003156860000000,  0.343328410000000 ]    mass: 47.867000    reduced_to: 23  - symbol: Ti # 34    coordinates: [  0.334366040000000,  0.503156860000000,  0.156671590000000 ]    mass: 47.867000    reduced_to: 24  - symbol: Ti # 35    coordinates: [  0.410180410000000,  0.253558340000000,  0.337370920000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 26  - symbol: O  # 37    coordinates: [  0.646298520000000,  0.264431760000000,  0.323276110000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.740024360000000,  0.999208610000000,  0.510457960000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.818085610000000,  0.769634970000000,  0.668816240000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.907465340000000,  0.509348810000000,  0.341780220000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.008912200000000,  0.267135960000000,  0.512971990000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.146298520000000,  0.235568240000000,  0.823276110000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.907465340000000,  0.490651190000000,  0.841780220000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.991087800000000,  0.267135960000000,  0.987028010000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.759975640000000,  0.499208610000000,  0.989542040000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.573921370000000,  0.512735620000000,  0.672188710000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.681914390000000,  0.269634970000000,  0.831183760000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.926078630000000,  0.012735620000000,  0.827811290000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.818085610000000,  0.230365030000000,  0.168816240000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.573921370000000,  0.487264380000000,  0.172188710000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.926078630000000,  0.987264380000000,  0.327811290000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.508912200000000,  0.232864040000000,  0.012971990000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.740024360000000,  0.000791390000000,  0.010457960000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.853701480000000,  0.764431760000000,  0.176723890000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.092534660000000,  0.509348810000000,  0.158219780000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.491087800000000,  0.232864040000000,  0.487028010000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.181914390000000,  0.230365030000000,  0.331183760000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.092534660000000,  0.490651190000000,  0.658219780000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.759975640000000,  0.500791390000000,  0.489542040000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.853701480000000,  0.235568240000000,  0.676723890000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.146298520000000,  0.764431760000000,  0.323276110000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.240024360000000,  0.499208610000000,  0.510457960000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.318085610000000,  0.269634970000000,  0.668816240000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.407465340000000,  0.009348810000000,  0.341780220000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.508912200000000,  0.767135960000000,  0.512971990000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.646298520000000,  0.735568240000000,  0.823276110000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.407465340000000,  0.990651190000000,  0.841780220000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.491087800000000,  0.767135960000000,  0.987028010000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.259975640000000,  0.999208610000000,  0.989542040000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.073921370000000,  0.012735620000000,  0.672188710000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.181914390000000,  0.769634970000000,  0.831183760000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.426078630000000,  0.512735620000000,  0.827811290000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.318085610000000,  0.730365030000000,  0.168816240000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.073921370000000,  0.987264380000000,  0.172188710000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.426078630000000,  0.487264380000000,  0.327811290000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.008912200000000,  0.732864040000000,  0.012971990000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.240024360000000,  0.500791390000000,  0.010457960000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.353701480000000,  0.264431760000000,  0.176723890000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.592534660000000,  0.009348810000000,  0.158219780000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.991087800000000,  0.732864040000000,  0.487028010000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 81    coordinates: [  0.681914390000000,  0.730365030000000,  0.331183760000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.592534660000000,  0.990651190000000,  0.658219780000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 83    coordinates: [  0.259975640000000,  0.000791390000000,  0.489542040000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 84    coordinates: [  0.353701480000000,  0.735568240000000,  0.676723890000000 ]    mass: 15.999400    reduced_to: 60supercell:  lattice:  - [     8.336331390000000,     0.000000000000000,     0.014603900000000 ] # a  - [     0.000000000000000,     8.302337370000000,     0.000000000000000 ] # b  - [    -4.085027190000000,     0.000000000000000,    12.494670220000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.830773770000000,  0.867190260000000,  0.916427000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.372259940000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.830773770000000,  0.132809740000000,  0.416427000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.669226230000000,  0.367190260000000,  0.583573000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.627740060000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.669226230000000,  0.632809740000000,  0.083573000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.330773770000000,  0.367190260000000,  0.916427000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.872259940000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 11    coordinates: [  0.330773770000000,  0.632809740000000,  0.416427000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.169226230000000,  0.867190260000000,  0.583573000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.500000000000000,  0.127740060000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 15    coordinates: [  0.169226230000000,  0.132809740000000,  0.083573000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Ti # 17    coordinates: [  0.589819590000000,  0.253558340000000,  0.162629080000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ti # 18    coordinates: [  0.834366040000000,  0.996843140000000,  0.656671590000000 ]    mass: 47.867000    reduced_to: 18  - 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