# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7bebfcfa-dac9-478f-a544-3c261796028c/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 Li7TaO6 / R3 (146) / materials id 28891](https://mdr.nims.go.jp/datasets/fc5766cd-91b7-4872-9f43-3b7ec9effd1b)

## 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: "R3"  number: 146  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:  - [     2.761931066666669,     1.594601643333331,     4.846598199999995 ] # a  - [    -2.761931063333331,     1.594601643333331,     4.846598199999995 ] # b  - [    -0.000000003333331,    -3.189203286666668,     4.846598199999995 ] # c  points:  - symbol: Li # 1    coordinates: [  0.498112980000000,  0.122283390000000,  0.725999170000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.725999170000000,  0.498112980000000,  0.122283390000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.122283390000000,  0.725999170000000,  0.498112980000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.488724070000000,  0.931824020000001,  0.234525070000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.234525070000000,  0.488724070000001,  0.931824020000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.931824020000000,  0.234525070000001,  0.488724070000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.654358460000000,  0.654358470000001,  0.654358460000000 ]    mass: 6.941000  - symbol: O  # 8    coordinates: [  0.884245970000000,  0.641316150000001,  0.232555040000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.641316140000000,  0.232555050000001,  0.884245970000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.232555040000000,  0.884245980000001,  0.641316140000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.797247580000000,  0.072132290000000,  0.376936330000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.376936330000000,  0.797247590000000,  0.072132280000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.072132280000000,  0.376936340000000,  0.797247580000000 ]    mass: 15.999400  - symbol: Ta # 14    coordinates: [  0.001239470000000,  0.001239470000000,  0.001239470000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.181032758686901,     0.104519311805391,     0.068776762499795 ] # a*  - [    -0.181032758686901,     0.104519312183819,     0.068776762499795 ] # b*  - [    -0.000000000000000,    -0.209038623989210,     0.068776762499795 ] # c*unit_cell:  lattice:  - [     5.523862130000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.761931060000000,     4.783804930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.539794600000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.382647800000000,  0.389466010000000,  0.115465180000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.610533990000000,  0.993181790000000,  0.115465180000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.006818210000000,  0.617352200000000,  0.115465180000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.270366350000000,  0.983832650000000,  0.218357720000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.016167350000000,  0.286533700000000,  0.218357720000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.713466300000000,  0.729633650000000,  0.218357720000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.321025130000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.049314460000000,  0.722799340000000,  0.448798510000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.277200660000000,  0.326515120000000,  0.448798510000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 10    coordinates: [  0.673484880000000,  0.950685540000000,  0.448798510000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 11    coordinates: [  0.937033020000000,  0.317165980000000,  0.551691050000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 12    coordinates: [  0.682834020000000,  0.619867030000000,  0.551691050000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 13    coordinates: [  0.380132970000000,  0.062966980000000,  0.551691050000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.654358470000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 15    coordinates: [  0.715981130000000,  0.056132670000000,  0.782131850000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.943867330000000,  0.659848460000000,  0.782131850000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 17    coordinates: [  0.340151540000000,  0.284018870000000,  0.782131850000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 18    coordinates: [  0.603699680000000,  0.650499320000000,  0.885024390000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 19    coordinates: [  0.349500680000000,  0.953200370000000,  0.885024390000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 20    coordinates: [  0.046799630000000,  0.396300320000000,  0.885024390000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.987691800000000 ]    mass: 6.941000    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.631540250000000,  0.020150680000000,  0.252705720000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.388610420000000,  0.368459750000000,  0.252705720000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.979849320000000,  0.611389580000000,  0.252705720000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.715142180000000,  0.705169070000000,  0.082105400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.294830930000000,  0.009973120000000,  0.082105400000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.990026880000000,  0.284857820000000,  0.082105400000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.298206910000000,  0.353484020000000,  0.586039060000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 29    coordinates: [  0.055277090000000,  0.701793090000000,  0.586039060000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 30    coordinates: [  0.646515980000000,  0.944722910000000,  0.586039060000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 31    coordinates: [  0.381808850000000,  0.038502400000000,  0.415438730000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.961497600000000,  0.343306450000000,  0.415438730000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 33    coordinates: [  0.656693550000000,  0.618191150000000,  0.415438730000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 34    coordinates: [  0.964873580000000,  0.686817350000000,  0.919372390000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.721943760000000,  0.035126420000000,  0.919372390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.313182650000000,  0.278056240000000,  0.919372390000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.048475520000000,  0.371835730000000,  0.748772060000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.628164270000000,  0.676639780000000,  0.748772060000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.323360220000000,  0.951524480000000,  0.748772060000000 ]    mass: 15.999400    reduced_to: 27  - symbol: Ta # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.001239470000000 ]    mass: 180.947880    reduced_to: 40  - symbol: Ta # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.334572800000000 ]    mass: 180.947880    reduced_to: 40  - symbol: Ta # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.667906140000000 ]    mass: 180.947880    reduced_to: 40supercell:  lattice:  - [     5.523862130000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.761931060000000,     4.783804930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.539794600000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.382647800000000,  0.389466010000000,  0.115465180000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.610533990000000,  0.993181790000000,  0.115465180000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.006818210000000,  0.617352200000000,  0.115465180000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.270366350000000,  0.983832650000000,  0.218357720000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.016167350000000,  0.286533700000000,  0.218357720000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.713466300000000,  0.729633650000000,  0.218357720000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.321025130000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.049314460000000,  0.722799340000000,  0.448798510000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.277200660000000,  0.326515120000000,  0.448798510000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 10    coordinates: [  0.673484880000000,  0.950685540000000,  0.448798510000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 11    coordinates: [  0.937033020000000,  0.317165980000000,  0.551691050000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 12    coordinates: [  0.682834020000000,  0.619867030000000,  0.551691050000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 13    coordinates: [  0.380132970000000,  0.062966980000000,  0.551691050000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.654358470000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 15    coordinates: [  0.715981130000000,  0.056132670000000,  0.782131850000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.943867330000000,  0.659848460000000,  0.782131850000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 17    coordinates: [  0.340151540000000,  0.284018870000000,  0.782131850000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 18    coordinates: [  0.603699680000000,  0.650499320000000,  0.885024390000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 19    coordinates: [  0.349500680000000,  0.953200370000000,  0.885024390000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 20    coordinates: [  0.046799630000000,  0.396300320000000,  0.885024390000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.987691800000000 ]    mass: 6.941000    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.631540250000000,  0.020150680000000,  0.252705720000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.388610420000000,  0.368459750000000,  0.252705720000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.979849320000000,  0.611389580000000,  0.252705720000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.715142180000000,  0.705169070000000,  0.082105400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.294830930000000,  0.009973120000000,  0.082105400000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.990026880000000,  0.284857820000000,  0.082105400000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.298206910000000,  0.353484020000000,  0.586039060000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 29    coordinates: [  0.055277090000000,  0.701793090000000,  0.586039060000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 30    coordinates: [  0.646515980000000,  0.944722910000000,  0.586039060000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 31    coordinates: [  0.381808850000000,  0.038502400000000,  0.415438730000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.961497600000000,  0.343306450000000,  0.415438730000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 33    coordinates: [  0.656693550000000,  0.618191150000000,  0.415438730000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 34    coordinates: [  0.964873580000000,  0.686817350000000,  0.919372390000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.721943760000000,  0.035126420000000,  0.919372390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.313182650000000,  0.278056240000000,  0.919372390000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.048475520000000,  0.371835730000000,  0.748772060000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.628164270000000,  0.676639780000000,  0.748772060000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.323360220000000,  0.951524480000000,  0.748772060000000 ]    mass: 15.999400    reduced_to: 27  - symbol: Ta # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.001239470000000 ]    mass: 180.947880    reduced_to: 40  - symbol: Ta # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.334572800000000 ]    mass: 180.947880    reduced_to: 40  - symbol: Ta # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.667906140000000 ]    mass: 180.947880    reduced_to: 40displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0506305100000000, -0.0203110800000000,  0.0070300600000000 ]  - [   0.0018039600000000, -0.0030738200000000, -0.0002596600000000 ]  - [   0.0081580800000000, -0.0005780600000000, -0.0002275000000000 ]  - [  -0.0014029200000000, -0.0022700900000000,  0.0013336700000000 ]  - [   0.0077147700000000,  0.0031978200000000, -0.0091539000000000 ]  - [  -0.0006021000000000,  0.0046612200000000,  0.0039321800000000 ]  - [  -0.0000474700000000, -0.0001350300000000, -0.0005342700000000 ]  - [  -0.0000025400000000, -0.0000328200000000,  0.0000491900000000 ]  - [   0.0000229300000000,  0.0000354900000000,  0.0001651200000000 ]  - [  -0.0000193100000000,  0.0000271400000000,  0.0000567400000000 ]  - [   0.0000149200000000, -0.0000262200000000,  0.0000462500000000 ]  - [  -0.0000190800000000, -0.0000034800000000,  0.0000449600000000 ]  - [  -0.0000299300000000, -0.0000173300000000,  0.0000580400000000 ]  - [   0.0000006900000000,  0.0000068000000000, -0.0000024700000000 ]  - [   0.0000015300000000, -0.0000577800000000,  0.0000552900000000 ]  - [   0.0000198300000000,  0.0000178100000000,  0.0000049100000000 ]  - [   0.0000202200000000, -0.0000101300000000,  0.0000671300000000 ]  - [  -0.0002474600000000, -0.0000197600000000, -0.0003349900000000 ]  - [   0.0000919000000000, -0.0000635200000000, -0.0000881800000000 ]  - [   0.0001344500000000, -0.0000255800000000,  0.0008458100000000 ]  - [   0.0050282900000000, -0.0012138000000000, -0.0062804400000000 ]  - [  -0.0008492500000000,  0.0001519900000000, -0.0001260300000000 ]  - [   0.0062934300000000,  0.0004992400000000,  0.0001847500000000 ]  - [  -0.0022983600000000,  0.0003079000000000,  0.0001279000000000 ]  - [   0.0127522600000000,  0.0077950700000000, -0.0017784600000000 ]  - [   0.0084147400000000, -0.0028966600000000,  0.0009163100000000 ]  - [   0.0070419200000000, -0.0051618600000000, -0.0036590200000000 ]  - [   0.0000398000000000, -0.0000234700000000, -0.0000924100000000 ]  - [  -0.0000296100000000, -0.0000027100000000, -0.0001043400000000 ]  - [   0.0000046300000000,  0.0000599800000000, -0.0001016800000000 ]  - [  -0.0001056300000000,  0.0000599100000000, -0.0000858400000000 ]  - [   0.0003229800000000,  0.0000946300000000,  0.0000666900000000 ]  - [  -0.0001912600000000, -0.0001004600000000, -0.0000015100000000 ]  - [  -0.0007115400000000, -0.0005917700000000,  0.0004052500000000 ]  - [   0.0001089000000000, -0.0011414400000000, -0.0004663200000000 ]  - [   0.0015230000000000, -0.0007819400000000,  0.0000824900000000 ]  - [   0.0000372800000000, -0.0000059900000000, -0.0000513700000000 ]  - [  -0.0000203400000000, -0.0000215900000000, -0.0000913700000000 ]  - [  -0.0000304500000000, -0.0000837500000000, -0.0000840000000000 ]  - [  -0.0034810600000000,  0.0218856300000000,  0.0062751000000000 ]  - [   0.0011509000000000, -0.0001609800000000,  0.0015294800000000 ]  - [   0.0000174300000000,  0.0000104800000000,  0.0002464500000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0516595400000000,  0.0201865300000000, -0.0065146000000000 ]  - [  -0.0017237000000000,  0.0030691500000000,  0.0002472500000000 ]  - [  -0.0082151900000000,  0.0006947900000000,  0.0002129100000000 ]  - [   0.0013727300000000,  0.0022471600000000, -0.0013419700000000 ]  - 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