# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/630dea14-e617-4f76-ad30-c99e6e82edae/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 Li8PbO6 / R-3 (148) / materials id 22538](https://mdr.nims.go.jp/datasets/e1465a4d-bd22-4e69-99a1-249bdc10b11e)

## 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:  - [     2.763813430000003,     1.595688416666665,     5.207910023333328 ] # a  - [    -2.763813419999997,     1.595688426666665,     5.207910023333328 ] # b  - [    -0.000000009999997,    -3.191376843333335,     5.207910023333328 ] # c  points:  - symbol: Li # 1    coordinates: [  0.348308620000000,  0.348308630000000,  0.348308620000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.492032760000000,  0.101023760000000,  0.770268770000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.770268770000000,  0.492032740000000,  0.101023780000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.101023780000000,  0.770268750000000,  0.492032760000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.507967250000000,  0.898976240000001,  0.229731240000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.229731240000000,  0.507967260000001,  0.898976230000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.651691380000000,  0.651691390000001,  0.651691380000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.898976230000000,  0.229731250000000,  0.507967250000000 ]    mass: 6.941000  - symbol: O  # 9    coordinates: [  0.241637620000000,  0.901526360000001,  0.604829320000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.098473640000000,  0.395170680000000,  0.758362370000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.758362370000000,  0.098473650000000,  0.395170670000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.604829320000000,  0.241637630000001,  0.901526350000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.901526350000000,  0.604829330000001,  0.241637620000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.395170670000000,  0.758362380000000,  0.098473640000000 ]    mass: 15.999400  - symbol: Pb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.180909462266702,     0.104448126275203,     0.064005202056080 ] # a*  - [    -0.180909461888788,     0.104448127408942,     0.064005202056080 ] # b*  - [    -0.000000000377913,    -0.208896253684145,     0.064005202056080 ] # c*unit_cell:  lattice:  - [     5.527626850000000,    -0.000000010000000,     0.000000000000000 ] # a  - [    -2.763813410000000,     4.787065270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.623730070000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.014975290000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.370924330000000,  0.350839660000000,  0.121108430000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.649160340000000,  0.020084650000000,  0.121108430000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.979915350000000,  0.629075670000000,  0.121108430000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.295742340000000,  0.982493670000000,  0.212224910000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.017506330000000,  0.313248680000000,  0.212224910000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.318358050000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.686751320000000,  0.704257660000000,  0.212224910000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.348308620000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.037590990000000,  0.684173000000000,  0.454441760000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 11    coordinates: [  0.315827000000000,  0.353417990000000,  0.454441760000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.646582010000000,  0.962409010000000,  0.454441760000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 13    coordinates: [  0.962409010000000,  0.315827000000000,  0.545558240000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.684173000000000,  0.646582010000000,  0.545558240000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.651691380000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.353417990000000,  0.037590990000000,  0.545558240000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.681641950000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.704257660000000,  0.017506330000000,  0.787775090000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 19    coordinates: [  0.982493670000000,  0.686751320000000,  0.787775090000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 20    coordinates: [  0.313248680000000,  0.295742340000000,  0.787775090000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 21    coordinates: [  0.629075670000000,  0.649160340000000,  0.878891570000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 22    coordinates: [  0.350839660000000,  0.979915350000000,  0.878891570000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.985024710000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.020084650000000,  0.370924330000000,  0.878891570000000 ]    mass: 6.941000    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.992306520000000,  0.644501780000000,  0.249331100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.014471410000000,  0.325639860000000,  0.084002230000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.674360140000000,  0.688831560000000,  0.084002230000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.355498220000000,  0.347804750000000,  0.249331100000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.652195250000000,  0.007693480000000,  0.249331100000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.311168440000000,  0.985528590000000,  0.084002230000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.658973190000000,  0.977835110000000,  0.582664430000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.681138080000000,  0.658973190000000,  0.417335570000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 33    coordinates: [  0.341026810000000,  0.022164890000000,  0.417335570000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 34    coordinates: [  0.022164890000000,  0.681138080000000,  0.582664430000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.318861920000000,  0.341026810000000,  0.582664430000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 36    coordinates: [  0.977835110000000,  0.318861920000000,  0.417335570000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 37    coordinates: [  0.325639860000000,  0.311168440000000,  0.915997770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.347804750000000,  0.992306520000000,  0.750668900000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.007693480000000,  0.355498220000000,  0.750668900000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.688831560000000,  0.014471410000000,  0.915997770000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.985528590000000,  0.674360140000000,  0.915997770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.644501780000000,  0.652195250000000,  0.750668900000000 ]    mass: 15.999400    reduced_to: 30  - symbol: Pb # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 43  - symbol: Pb # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 207.200000    reduced_to: 43  - symbol: Pb # 45    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 207.200000    reduced_to: 43supercell:  lattice:  - [     5.527626850000000,    -0.000000010000000,     0.000000000000000 ] # a  - [    -2.763813410000000,     4.787065270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.623730070000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.014975290000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.370924330000000,  0.350839660000000,  0.121108430000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.649160340000000,  0.020084650000000,  0.121108430000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.979915350000000,  0.629075670000000,  0.121108430000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.295742340000000,  0.982493670000000,  0.212224910000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.017506330000000,  0.313248680000000,  0.212224910000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.318358050000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.686751320000000,  0.704257660000000,  0.212224910000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.348308620000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.037590990000000,  0.684173000000000,  0.454441760000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 11    coordinates: [  0.315827000000000,  0.353417990000000,  0.454441760000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.646582010000000,  0.962409010000000,  0.454441760000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 13    coordinates: [  0.962409010000000,  0.315827000000000,  0.545558240000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.684173000000000,  0.646582010000000,  0.545558240000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.651691380000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.353417990000000,  0.037590990000000,  0.545558240000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.681641950000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.704257660000000,  0.017506330000000,  0.787775090000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 19    coordinates: [  0.982493670000000,  0.686751320000000,  0.787775090000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 20    coordinates: [  0.313248680000000,  0.295742340000000,  0.787775090000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 21    coordinates: [  0.629075670000000,  0.649160340000000,  0.878891570000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 22    coordinates: [  0.350839660000000,  0.979915350000000,  0.878891570000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.985024710000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.020084650000000,  0.370924330000000,  0.878891570000000 ]    mass: 6.941000    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.992306520000000,  0.644501780000000,  0.249331100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.014471410000000,  0.325639860000000,  0.084002230000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.674360140000000,  0.688831560000000,  0.084002230000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.355498220000000,  0.347804750000000,  0.249331100000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.652195250000000,  0.007693480000000,  0.249331100000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.311168440000000,  0.985528590000000,  0.084002230000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.658973190000000,  0.977835110000000,  0.582664430000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.681138080000000,  0.658973190000000,  0.417335570000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 33    coordinates: [  0.341026810000000,  0.022164890000000,  0.417335570000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 34    coordinates: [  0.022164890000000,  0.681138080000000,  0.582664430000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.318861920000000,  0.341026810000000,  0.582664430000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 36    coordinates: [  0.977835110000000,  0.318861920000000,  0.417335570000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 37    coordinates: [  0.325639860000000,  0.311168440000000,  0.915997770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.347804750000000,  0.992306520000000,  0.750668900000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.007693480000000,  0.355498220000000,  0.750668900000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.688831560000000,  0.014471410000000,  0.915997770000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.985528590000000,  0.674360140000000,  0.915997770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.644501780000000,  0.652195250000000,  0.750668900000000 ]    mass: 15.999400    reduced_to: 30  - symbol: Pb # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 43  - symbol: Pb # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 207.200000    reduced_to: 43  - symbol: Pb # 45    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 207.200000    reduced_to: 43displacements:- atom:    1  displacement:    [   0.0100000000000000, -0.0000000000180909,  0.0000000000000000 ]  forces:  - [  -0.0252480800000000, -0.0000761500000000, -0.0001745200000000 ]  - [   0.0002890400000000, -0.0044881400000000,  0.0041815600000000 ]  - [  -0.0011544400000000,  0.0035195900000000,  0.0028151200000000 ]  - [   0.0065168600000000,  0.0008085500000000, -0.0072094000000000 ]  - [   0.0000281500000000,  0.0000032800000000, -0.0009644000000000 ]  - [   0.0000421300000000,  0.0000217600000000, -0.0006455300000000 ]  - [  -0.0000216300000000,  0.0000025600000000,  0.0000361100000000 ]  - [   0.0000424100000000,  0.0000117700000000,  0.0007185300000000 ]  - [   0.0000014100000000, -0.0000083100000000,  0.0000260500000000 ]  - [   0.0000007700000000,  0.0000200700000000, -0.0002291300000000 ]  - [   0.0000007100000000,  0.0000121800000000, -0.0002234600000000 ]  - [   0.0000286600000000,  0.0000073200000000, -0.0002167800000000 ]  - [  -0.0000020400000000, -0.0000359500000000,  0.0002146500000000 ]  - [  -0.0000081700000000, -0.0000056600000000,  0.0002206500000000 ]  - [   0.0000012200000000,  0.0000036000000000, -0.0000274300000000 ]  - [  -0.0000141300000000, -0.0000058000000000,  0.0002282200000000 ]  - [   0.0000001900000000,  0.0000039300000000, -0.0000318300000000 ]  - [   0.0000513900000000, -0.0000503300000000, -0.0001550000000000 ]  - [  -0.0000414700000000,  0.0000409600000000,  0.0010160400000000 ]  - [   0.0000952500000000,  0.0000729900000000,  0.0000182100000000 ]  - [   0.0031900500000000, -0.0002033900000000, -0.0047454000000000 ]  - [  -0.0009578600000000, -0.0020708100000000,  0.0022536000000000 ]  - [   0.0034798000000000, -0.0000252800000000, -0.0000547200000000 ]  - [  -0.0004972800000000,  0.0024347100000000,  0.0027528300000000 ]  - [  -0.0005094500000000, -0.0000459200000000,  0.0000460300000000 ]  - [   0.0050157100000000, -0.0045194200000000, -0.0002707500000000 ]  - [  -0.0028854700000000, -0.0029757300000000, -0.0001756400000000 ]  - [   0.0001766500000000,  0.0004690400000000, -0.0000266000000000 ]  - [   0.0003022200000000, -0.0004166800000000, -0.0001585700000000 ]  - [   0.0022332600000000,  0.0034168800000000,  0.0005197000000000 ]  - [   0.0000100700000000,  0.0000482400000000, -0.0000266300000000 ]  - [  -0.0000343300000000,  0.0000252100000000,  0.0000516800000000 ]  - [   0.0000110300000000, -0.0000100900000000, -0.0000293500000000 ]  - [   0.0000223700000000,  0.0000037800000000,  0.0000368200000000 ]  - [   0.0000102100000000, -0.0000207000000000, -0.0000191200000000 ]  - 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