# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cf5277db-d1d1-49db-aebd-5535f00b432a/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 LiPr2OsO6 / P2_1/c (14) / materials id 12449](https://mdr.nims.go.jp/datasets/44ab4f29-081a-49a3-b9ba-ad06af540184)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.404739120000000,     0.000000000000000,     0.000704470000000 ] # a  - [     0.000000000000000,     5.721582900000000,     0.000000000000000 ] # b  - [    -5.337521290000000,     0.000000000000000,     7.708167130000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: O  # 3    coordinates: [  0.734546330000000,  0.713277960000000,  0.547438090000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.265453670000000,  0.213277960000000,  0.952561910000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.338919250000000,  0.980206280000000,  0.252956020000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.661080750000000,  0.480206280000000,  0.247043980000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.265453670000000,  0.286722040000000,  0.452561910000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.734546330000000,  0.786722040000000,  0.047438090000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.160941310000000,  0.693734130000000,  0.957492480000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.839058690000000,  0.193734130000000,  0.542507520000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.839058690000000,  0.306265870000000,  0.042507520000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.160941310000000,  0.806265870000000,  0.457492480000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.338919250000000,  0.519793720000000,  0.752956020000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.661080750000000,  0.019793720000000,  0.747043980000000 ]    mass: 15.999400  - symbol: Pr # 15    coordinates: [  0.231666590000000,  0.567994820000000,  0.248184340000000 ]    mass: 140.907650  - symbol: Pr # 16    coordinates: [  0.768333410000000,  0.067994820000000,  0.251815660000000 ]    mass: 140.907650  - symbol: Pr # 17    coordinates: [  0.768333410000000,  0.432005180000000,  0.751815660000000 ]    mass: 140.907650  - symbol: Pr # 18    coordinates: [  0.231666590000000,  0.932005180000000,  0.748184340000000 ]    mass: 140.907650  - symbol: Os # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 190.230000  - symbol: Os # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 190.230000  reciprocal_lattice: # without 2pi  - [     0.185006108510827,     0.000000000000000,     0.128107502899537 ] # a*  - [     0.000000000000000,     0.174776808704458,     0.000000000000000 ] # b*  - [    -0.000016908202828,     0.000000000000000,     0.129720818872207 ] # c*unit_cell:  lattice:  - [     5.404739120000000,     0.000000000000000,     0.000704470000000 ] # a  - [     0.000000000000000,     5.721582900000000,     0.000000000000000 ] # b  - [    -5.337521290000000,     0.000000000000000,     7.708167130000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.734546330000000,  0.713277960000000,  0.547438090000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.265453670000000,  0.213277960000000,  0.952561910000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.338919250000000,  0.980206280000000,  0.252956020000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.661080750000000,  0.480206280000000,  0.247043980000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.265453670000000,  0.286722040000000,  0.452561910000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.734546330000000,  0.786722040000000,  0.047438090000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.160941310000000,  0.693734130000000,  0.957492480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.839058690000000,  0.193734130000000,  0.542507520000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.839058690000000,  0.306265870000000,  0.042507520000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.160941310000000,  0.806265870000000,  0.457492480000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.338919250000000,  0.519793720000000,  0.752956020000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.661080750000000,  0.019793720000000,  0.747043980000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Pr # 15    coordinates: [  0.231666590000000,  0.567994820000000,  0.248184340000000 ]    mass: 140.907650    reduced_to: 15  - symbol: Pr # 16    coordinates: [  0.768333410000000,  0.067994820000000,  0.251815660000000 ]    mass: 140.907650    reduced_to: 16  - symbol: Pr # 17    coordinates: [  0.768333410000000,  0.432005180000000,  0.751815660000000 ]    mass: 140.907650    reduced_to: 17  - symbol: Pr # 18    coordinates: [  0.231666590000000,  0.932005180000000,  0.748184340000000 ]    mass: 140.907650    reduced_to: 18  - symbol: Os # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 19  - symbol: Os # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 20supercell:  lattice:  - [    10.809478240000001,     0.000000000000000,     0.001408940000000 ] # a  - [     0.000000000000000,    11.443165799999999,     0.000000000000000 ] # b  - [    -5.337521290000000,     0.000000000000000,     7.708167130000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.367273165000000,  0.356638980000000,  0.547438090000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.867273165000000,  0.356638980000000,  0.547438090000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.367273165000000,  0.856638980000000,  0.547438090000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.867273165000000,  0.856638980000000,  0.547438090000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.132726835000000,  0.106638980000000,  0.952561910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.632726835000000,  0.106638980000000,  0.952561910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.132726835000000,  0.606638980000000,  0.952561910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.632726835000000,  0.606638980000000,  0.952561910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.169459625000000,  0.490103140000000,  0.252956020000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.669459625000000,  0.490103140000000,  0.252956020000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.169459625000000,  0.990103140000000,  0.252956020000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.669459625000000,  0.990103140000000,  0.252956020000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.330540375000000,  0.240103140000000,  0.247043980000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.830540375000000,  0.240103140000000,  0.247043980000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.330540375000000,  0.740103140000000,  0.247043980000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.830540375000000,  0.740103140000000,  0.247043980000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.132726835000000,  0.143361020000000,  0.452561910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.632726835000000,  0.143361020000000,  0.452561910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.132726835000000,  0.643361020000000,  0.452561910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.632726835000000,  0.643361020000000,  0.452561910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.367273165000000,  0.393361020000000,  0.047438090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.867273165000000,  0.393361020000000,  0.047438090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.367273165000000,  0.893361020000000,  0.047438090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.867273165000000,  0.893361020000000,  0.047438090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.080470655000000,  0.346867065000000,  0.957492480000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.580470655000000,  0.346867065000000,  0.957492480000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.080470655000000,  0.846867065000000,  0.957492480000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.580470655000000,  0.846867065000000,  0.957492480000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.419529345000000,  0.096867065000000,  0.542507520000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.919529345000000,  0.096867065000000,  0.542507520000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.419529345000000,  0.596867065000000,  0.542507520000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.919529345000000,  0.596867065000000,  0.542507520000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.419529345000000,  0.153132935000000,  0.042507520000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.919529345000000,  0.153132935000000,  0.042507520000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.419529345000000,  0.653132935000000,  0.042507520000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.919529345000000,  0.653132935000000,  0.042507520000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.080470655000000,  0.403132935000000,  0.457492480000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.580470655000000,  0.403132935000000,  0.457492480000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.080470655000000,  0.903132935000000,  0.457492480000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.580470655000000,  0.903132935000000,  0.457492480000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.169459625000000,  0.259896860000000,  0.752956020000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.669459625000000,  0.259896860000000,  0.752956020000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.169459625000000,  0.759896860000000,  0.752956020000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.669459625000000,  0.759896860000000,  0.752956020000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.330540375000000,  0.009896860000000,  0.747043980000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.830540375000000,  0.009896860000000,  0.747043980000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.330540375000000,  0.509896860000000,  0.747043980000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.830540375000000,  0.509896860000000,  0.747043980000000 ]    mass: 15.999400    reduced_to: 53  - symbol: Pr # 57    coordinates: [  0.115833295000000,  0.283997410000000,  0.248184340000000 ]    mass: 140.907650    reduced_to: 57  - symbol: Pr # 58    coordinates: [  0.615833295000000,  0.283997410000000,  0.248184340000000 ]    mass: 140.907650    reduced_to: 57  - symbol: Pr # 59    coordinates: [  0.115833295000000,  0.783997410000000,  0.248184340000000 ]    mass: 140.907650    reduced_to: 57  - symbol: Pr # 60    coordinates: [  0.615833295000000,  0.783997410000000,  0.248184340000000 ]    mass: 140.907650    reduced_to: 57  - symbol: Pr # 61    coordinates: [  0.384166705000000,  0.033997410000000,  0.251815660000000 ]    mass: 140.907650    reduced_to: 61  - symbol: Pr # 62    coordinates: [  0.884166705000000,  0.033997410000000,  0.251815660000000 ]    mass: 140.907650    reduced_to: 61  - symbol: Pr # 63    coordinates: [  0.384166705000000,  0.533997410000000,  0.251815660000000 ]    mass: 140.907650    reduced_to: 61  - symbol: Pr # 64    coordinates: [  0.884166705000000,  0.533997410000000,  0.251815660000000 ]    mass: 140.907650    reduced_to: 61  - symbol: Pr # 65    coordinates: [  0.384166705000000,  0.216002590000000,  0.751815660000000 ]    mass: 140.907650    reduced_to: 65  - symbol: Pr # 66    coordinates: [  0.884166705000000,  0.216002590000000,  0.751815660000000 ]    mass: 140.907650    reduced_to: 65  - symbol: Pr # 67    coordinates: [  0.384166705000000,  0.716002590000000,  0.751815660000000 ]    mass: 140.907650    reduced_to: 65  - symbol: Pr # 68    coordinates: [  0.884166705000000,  0.716002590000000,  0.751815660000000 ]    mass: 140.907650    reduced_to: 65  - symbol: Pr # 69    coordinates: [  0.115833295000000,  0.466002590000000,  0.748184340000000 ]    mass: 140.907650    reduced_to: 69  - symbol: Pr # 70    coordinates: [  0.615833295000000,  0.466002590000000,  0.748184340000000 ]    mass: 140.907650    reduced_to: 69  - symbol: Pr # 71    coordinates: [  0.115833295000000,  0.966002590000000,  0.748184340000000 ]    mass: 140.907650    reduced_to: 69  - symbol: Pr # 72    coordinates: [  0.615833295000000,  0.966002590000000,  0.748184340000000 ]    mass: 140.907650    reduced_to: 69  - symbol: Os # 73    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 73  - symbol: Os # 74    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 73  - symbol: Os # 75    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 73  - symbol: Os # 76    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 73  - symbol: Os # 77    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 77  - symbol: Os # 78    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 77  - symbol: Os # 79    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 77  - symbol: Os # 80    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 77displacements:- atom:    1  displacement:    [   0.0099999999150535,  0.0000000000000000,  0.0000013034301534 ]  forces:  - [  -0.0289262100000000,  0.0019127600000000,  0.0003955100000000 ]  - [   0.0000639500000000, -0.0000203300000000,  0.0000764100000000 ]  - [   0.0000534500000000, -0.0000058600000000, -0.0000429300000000 ]  - [  -0.0001749700000000,  0.0000077500000000,  0.0000132800000000 ]  - [  -0.0000084700000000, -0.0000074800000000, -0.0000855600000000 ]  - [   0.0000318600000000, -0.0000309000000000,  0.0000474200000000 ]  - [  -0.0000105800000000,  0.0000324000000000, -0.0000668900000000 ]  - [   0.0000253100000000,  0.0000120400000000,  0.0000297300000000 ]  - [   0.0000770100000000, -0.0002053600000000,  0.0002687900000000 ]  - [   0.0001015400000000, -0.0002880100000000,  0.0001928700000000 ]  - [  -0.0000626100000000, -0.0002989800000000, -0.0000639000000000 ]  - 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