# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e9fefe28-f4b2-41df-9dd3-0991324dd83c/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 Li8CeO6 / R-3 (148) / materials id 8611](https://mdr.nims.go.jp/datasets/ab7291e7-3c56-4a55-a53f-d3afd237ffea)

## 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:  - [     2.786294060000003,     1.608667623333332,     5.334982493333327 ] # a  - [    -2.786294059999997,     1.608667623333332,     5.334982493333327 ] # b  - [     0.000000000000003,    -3.217335246666668,     5.334982493333327 ] # c  points:  - symbol: Li # 1    coordinates: [  0.646690170000000,  0.646690180000001,  0.646690170000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.770962870000000,  0.102589100000000,  0.497318860000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.102589100000000,  0.497318860000000,  0.770962870000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.497318860000000,  0.770962870000000,  0.102589100000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.229037120000000,  0.897410900000001,  0.502681140000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.897410900000000,  0.502681140000001,  0.229037120000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.353309820000000,  0.353309830000000,  0.353309820000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.502681140000000,  0.229037120000001,  0.897410900000000 ]    mass: 6.941000  - symbol: O  # 9    coordinates: [  0.397007080000000,  0.100200100000000,  0.758521250000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.241478760000000,  0.602992930000001,  0.899799900000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.602992930000000,  0.899799900000001,  0.241478760000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.100200110000000,  0.758521240000000,  0.397007080000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.758521250000000,  0.397007070000000,  0.100200110000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.899799900000000,  0.241478760000001,  0.602992930000000 ]    mass: 15.999400  - symbol: Ce # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.116000  reciprocal_lattice: # without 2pi  - [     0.179449831652012,     0.103605408755175,     0.062480679880369 ] # a*  - [    -0.179449831652012,     0.103605408755175,     0.062480679880369 ] # b*  - [    -0.000000000000000,    -0.207210817510351,     0.062480679880369 ] # c*unit_cell:  lattice:  - [     5.572588120000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.786294060000000,     4.826002870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.004947479999998 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.313356840000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.647339260000000,  0.626304750000000,  0.123623610000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.978965490000000,  0.352660740000000,  0.123623610000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.373695250000000,  0.021034510000000,  0.123623610000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.019327400000000,  0.707028580000000,  0.209709720000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.687701180000000,  0.980672600000000,  0.209709720000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.019976490000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.292971420000000,  0.312298820000000,  0.209709720000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.646690170000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.314005930000000,  0.959638080000000,  0.456956940000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 11    coordinates: [  0.645632150000000,  0.685994070000000,  0.456956940000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.040361920000000,  0.354367850000000,  0.456956940000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 13    coordinates: [  0.685994070000000,  0.040361920000000,  0.543043060000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.354367850000000,  0.314005930000000,  0.543043060000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.353309830000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.959638080000000,  0.645632150000000,  0.543043060000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.980023510000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.980672600000000,  0.292971420000000,  0.790290280000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 19    coordinates: [  0.312298820000000,  0.019327400000000,  0.790290280000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 20    coordinates: [  0.707028580000000,  0.687701180000000,  0.790290280000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 21    coordinates: [  0.352660740000000,  0.373695250000000,  0.876376390000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 22    coordinates: [  0.021034510000000,  0.647339260000000,  0.876376390000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.686643160000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.626304750000000,  0.978965490000000,  0.876376390000000 ]    mass: 6.941000    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.311764270000000,  0.326721560000000,  0.085242810000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.993388230000000,  0.348290630000000,  0.248090530000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.354902400000000,  0.006611770000000,  0.248090530000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.014957300000000,  0.688235730000000,  0.085242810000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.673278440000000,  0.985042700000000,  0.085242810000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.651709370000000,  0.645097600000000,  0.248090530000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.978430930000000,  0.660054900000000,  0.418576140000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.660054900000000,  0.681623970000000,  0.581423860000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 33    coordinates: [  0.021569070000000,  0.339945100000000,  0.581423860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 34    coordinates: [  0.681623970000000,  0.021569070000000,  0.418576140000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.339945100000000,  0.318376030000000,  0.418576140000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 36    coordinates: [  0.318376030000000,  0.978430930000000,  0.581423860000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 37    coordinates: [  0.645097600000000,  0.993388230000000,  0.751909470000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.326721560000000,  0.014957300000000,  0.914757190000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.688235730000000,  0.673278440000000,  0.914757190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.348290630000000,  0.354902400000000,  0.751909470000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.006611770000000,  0.651709370000000,  0.751909470000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.985042700000000,  0.311764270000000,  0.914757190000000 ]    mass: 15.999400    reduced_to: 30  - symbol: Ce # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.116000    reduced_to: 43  - symbol: Ce # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 140.116000    reduced_to: 43  - symbol: Ce # 45    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 140.116000    reduced_to: 43supercell:  lattice:  - [     5.572588120000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.786294060000000,     4.826002870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.004947479999998 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.313356840000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.647339260000000,  0.626304750000000,  0.123623610000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.978965490000000,  0.352660740000000,  0.123623610000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.373695250000000,  0.021034510000000,  0.123623610000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.019327400000000,  0.707028580000000,  0.209709720000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.687701180000000,  0.980672600000000,  0.209709720000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.019976490000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.292971420000000,  0.312298820000000,  0.209709720000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.646690170000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.314005930000000,  0.959638080000000,  0.456956940000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 11    coordinates: [  0.645632150000000,  0.685994070000000,  0.456956940000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.040361920000000,  0.354367850000000,  0.456956940000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 13    coordinates: [  0.685994070000000,  0.040361920000000,  0.543043060000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.354367850000000,  0.314005930000000,  0.543043060000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.353309830000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.959638080000000,  0.645632150000000,  0.543043060000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.980023510000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.980672600000000,  0.292971420000000,  0.790290280000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 19    coordinates: [  0.312298820000000,  0.019327400000000,  0.790290280000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 20    coordinates: [  0.707028580000000,  0.687701180000000,  0.790290280000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 21    coordinates: [  0.352660740000000,  0.373695250000000,  0.876376390000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 22    coordinates: [  0.021034510000000,  0.647339260000000,  0.876376390000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.686643160000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.626304750000000,  0.978965490000000,  0.876376390000000 ]    mass: 6.941000    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.311764270000000,  0.326721560000000,  0.085242810000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.993388230000000,  0.348290630000000,  0.248090530000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.354902400000000,  0.006611770000000,  0.248090530000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.014957300000000,  0.688235730000000,  0.085242810000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.673278440000000,  0.985042700000000,  0.085242810000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.651709370000000,  0.645097600000000,  0.248090530000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.978430930000000,  0.660054900000000,  0.418576140000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.660054900000000,  0.681623970000000,  0.581423860000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 33    coordinates: [  0.021569070000000,  0.339945100000000,  0.581423860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 34    coordinates: [  0.681623970000000,  0.021569070000000,  0.418576140000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.339945100000000,  0.318376030000000,  0.418576140000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 36    coordinates: [  0.318376030000000,  0.978430930000000,  0.581423860000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 37    coordinates: [  0.645097600000000,  0.993388230000000,  0.751909470000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.326721560000000,  0.014957300000000,  0.914757190000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.688235730000000,  0.673278440000000,  0.914757190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.348290630000000,  0.354902400000000,  0.751909470000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.006611770000000,  0.651709370000000,  0.751909470000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.985042700000000,  0.311764270000000,  0.914757190000000 ]    mass: 15.999400    reduced_to: 30  - symbol: Ce # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.116000    reduced_to: 43  - symbol: Ce # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 140.116000    reduced_to: 43  - symbol: Ce # 45    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 140.116000    reduced_to: 43displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0271098400000000,  0.0000913300000000,  0.0006203700000000 ]  - [   0.0001309200000000,  0.0001035200000000, -0.0011344700000000 ]  - [   0.0002266900000000, -0.0001133300000000,  0.0005199000000000 ]  - [  -0.0001450300000000, -0.0002150500000000,  0.0003023800000000 ]  - [   0.0064478000000000, -0.0008592000000000,  0.0071690100000000 ]  - [   0.0001454600000000,  0.0045936800000000, -0.0038497700000000 ]  - [  -0.0000402100000000, -0.0000030500000000, -0.0002616800000000 ]  - [  -0.0008588300000000, -0.0032939900000000, -0.0025179500000000 ]  - [   0.0000070200000000, -0.0000331200000000,  0.0003982500000000 ]  - [  -0.0005196200000000, -0.0018307400000000, -0.0015635800000000 ]  - [   0.0025963900000000, -0.0000850700000000,  0.0039931900000000 ]  - [  -0.0009475000000000,  0.0014816900000000, -0.0011390600000000 ]  - [   0.0000501300000000, -0.0002369300000000, -0.0001344300000000 ]  - [  -0.0000995000000000,  0.0002210800000000, -0.0000186500000000 ]  - [   0.0031752900000000,  0.0000305000000000, -0.0004004800000000 ]  - [   0.0000512700000000,  0.0001412200000000, -0.0011152100000000 ]  - [  -0.0000036700000000,  0.0000227300000000,  0.0002611500000000 ]  - [  -0.0000071300000000,  0.0001834000000000, -0.0002994400000000 ]  - [   0.0001912700000000, -0.0001167200000000, -0.0002939600000000 ]  - [  -0.0002031500000000, -0.0000956300000000, -0.0002783900000000 ]  - [   0.0000097300000000, -0.0001805800000000,  0.0001117800000000 ]  - [  -0.0001760100000000,  0.0001150700000000,  0.0001186900000000 ]  - [   0.0000072800000000, -0.0000104600000000, -0.0003821300000000 ]  - [   0.0001798700000000,  0.0001003500000000,  0.0000884200000000 ]  - [   0.0003108700000000,  0.0002245300000000,  0.0001257500000000 ]  - [   0.0019756000000000, -0.0042942200000000, -0.0002437000000000 ]  - [   0.0055268500000000,  0.0048996100000000,  0.0002759300000000 ]  - [  -0.0007674300000000,  0.0001328000000000, -0.0002987300000000 ]  - [   0.0004058500000000, -0.0004793800000000, -0.0000386500000000 ]  - [  -0.0033383100000000,  0.0030904700000000,  0.0002422000000000 ]  - [  -0.0077052900000000, -0.0022688000000000,  0.0049801200000000 ]  - [  -0.0005817200000000, -0.0000940100000000,  0.0003243300000000 ]  - [   0.0001954500000000, -0.0000693900000000,  0.0002125000000000 ]  - [   0.0015562400000000, -0.0048477700000000, -0.0023377700000000 ]  - [  -0.0003184600000000,  0.0047252500000000, -0.0032876200000000 ]  - 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