# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aa0447a8-aaae-4cd8-b08b-28d9722e4c31/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 LiNd2OsO6 / P2_1/c (14) / materials id 12450](https://mdr.nims.go.jp/datasets/94476cfa-1b48-4b05-b79f-00be2d1fce28)

## 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:  - [     5.360848530000000,     0.000000000000000,     0.005619610000000 ] # a  - [     0.000000000000000,     5.740745170000000,     0.000000000000000 ] # b  - [    -5.273921730000000,     0.000000000000000,     7.651534830000000 ] # 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: [  0.731991720000000,  0.711222450000000,  0.550199030000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.268008280000000,  0.211222450000000,  0.949800970000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.268008280000000,  0.288777550000000,  0.449800970000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.731991720000000,  0.788777550000000,  0.050199030000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.344709100000000,  0.976587850000000,  0.252348950000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.655290900000000,  0.476587850000000,  0.247651050000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.154331670000000,  0.690514690000000,  0.954809300000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.845668330000000,  0.190514690000000,  0.545190700000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.845668330000000,  0.309485310000000,  0.045190700000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.154331670000000,  0.809485310000000,  0.454809300000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.344709100000000,  0.523412150000000,  0.752348950000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.655290900000000,  0.023412150000000,  0.747651050000000 ]    mass: 15.999400  - symbol: Nd # 15    coordinates: [  0.229183120000000,  0.926696780000000,  0.747883960000000 ]    mass: 144.242000  - symbol: Nd # 16    coordinates: [  0.770816880000000,  0.426696780000000,  0.752116040000000 ]    mass: 144.242000  - symbol: Nd # 17    coordinates: [  0.229183120000000,  0.573303220000000,  0.247883960000000 ]    mass: 144.242000  - symbol: Nd # 18    coordinates: [  0.770816880000000,  0.073303220000000,  0.252116040000000 ]    mass: 144.242000  - symbol: Os # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 190.230000  - symbol: Os # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 190.230000  reciprocal_lattice: # without 2pi  - [     0.186402951503424,     0.000000000000000,     0.128480703324465 ] # a*  - [     0.000000000000000,     0.174193413988449,     0.000000000000000 ] # b*  - [    -0.000136902191988,     0.000000000000000,     0.130598371536759 ] # c*unit_cell:  lattice:  - [     5.360848530000000,     0.000000000000000,     0.005619610000000 ] # a  - [     0.000000000000000,     5.740745170000000,     0.000000000000000 ] # b  - [    -5.273921730000000,     0.000000000000000,     7.651534830000000 ] # 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: [  0.731991720000000,  0.711222450000000,  0.550199030000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.268008280000000,  0.211222450000000,  0.949800970000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.268008280000000,  0.288777550000000,  0.449800970000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.731991720000000,  0.788777550000000,  0.050199030000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.344709100000000,  0.976587850000000,  0.252348950000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.655290900000000,  0.476587850000000,  0.247651050000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.154331670000000,  0.690514690000000,  0.954809300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.845668330000000,  0.190514690000000,  0.545190700000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.845668330000000,  0.309485310000000,  0.045190700000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.154331670000000,  0.809485310000000,  0.454809300000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.344709100000000,  0.523412150000000,  0.752348950000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.655290900000000,  0.023412150000000,  0.747651050000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Nd # 15    coordinates: [  0.229183120000000,  0.926696780000000,  0.747883960000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 16    coordinates: [  0.770816880000000,  0.426696780000000,  0.752116040000000 ]    mass: 144.242000    reduced_to: 16  - symbol: Nd # 17    coordinates: [  0.229183120000000,  0.573303220000000,  0.247883960000000 ]    mass: 144.242000    reduced_to: 17  - symbol: Nd # 18    coordinates: [  0.770816880000000,  0.073303220000000,  0.252116040000000 ]    mass: 144.242000    reduced_to: 18  - symbol: Os # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 19  - symbol: Os # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 20supercell:  lattice:  - [    10.721697060000000,     0.000000000000000,     0.011239220000000 ] # a  - [     0.000000000000000,    11.481490340000001,     0.000000000000000 ] # b  - [    -5.273921730000000,     0.000000000000000,     7.651534830000000 ] # 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: [  0.365995860000000,  0.355611225000000,  0.550199030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.865995860000000,  0.355611225000000,  0.550199030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.365995860000000,  0.855611225000000,  0.550199030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.865995860000000,  0.855611225000000,  0.550199030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.134004140000000,  0.105611225000000,  0.949800970000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.634004140000000,  0.105611225000000,  0.949800970000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.134004140000000,  0.605611225000000,  0.949800970000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.634004140000000,  0.605611225000000,  0.949800970000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.134004140000000,  0.144388775000000,  0.449800970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.634004140000000,  0.144388775000000,  0.449800970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.134004140000000,  0.644388775000000,  0.449800970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.634004140000000,  0.644388775000000,  0.449800970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.365995860000000,  0.394388775000000,  0.050199030000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.865995860000000,  0.394388775000000,  0.050199030000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.365995860000000,  0.894388775000000,  0.050199030000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.865995860000000,  0.894388775000000,  0.050199030000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.172354550000000,  0.488293925000000,  0.252348950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.672354550000000,  0.488293925000000,  0.252348950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.172354550000000,  0.988293925000000,  0.252348950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.672354550000000,  0.988293925000000,  0.252348950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.327645450000000,  0.238293925000000,  0.247651050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.827645450000000,  0.238293925000000,  0.247651050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.327645450000000,  0.738293925000000,  0.247651050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.827645450000000,  0.738293925000000,  0.247651050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.077165835000000,  0.345257345000000,  0.954809300000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.577165835000000,  0.345257345000000,  0.954809300000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.077165835000000,  0.845257345000000,  0.954809300000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.577165835000000,  0.845257345000000,  0.954809300000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.422834165000000,  0.095257345000000,  0.545190700000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.922834165000000,  0.095257345000000,  0.545190700000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.422834165000000,  0.595257345000000,  0.545190700000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.922834165000000,  0.595257345000000,  0.545190700000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.422834165000000,  0.154742655000000,  0.045190700000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.922834165000000,  0.154742655000000,  0.045190700000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.422834165000000,  0.654742655000000,  0.045190700000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.922834165000000,  0.654742655000000,  0.045190700000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.077165835000000,  0.404742655000000,  0.454809300000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.577165835000000,  0.404742655000000,  0.454809300000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.077165835000000,  0.904742655000000,  0.454809300000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.577165835000000,  0.904742655000000,  0.454809300000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.172354550000000,  0.261706075000000,  0.752348950000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.672354550000000,  0.261706075000000,  0.752348950000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.172354550000000,  0.761706075000000,  0.752348950000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.672354550000000,  0.761706075000000,  0.752348950000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.327645450000000,  0.011706075000000,  0.747651050000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.827645450000000,  0.011706075000000,  0.747651050000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.327645450000000,  0.511706075000000,  0.747651050000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.827645450000000,  0.511706075000000,  0.747651050000000 ]    mass: 15.999400    reduced_to: 53  - symbol: Nd # 57    coordinates: [  0.114591560000000,  0.463348390000000,  0.747883960000000 ]    mass: 144.242000    reduced_to: 57  - symbol: Nd # 58    coordinates: [  0.614591560000000,  0.463348390000000,  0.747883960000000 ]    mass: 144.242000    reduced_to: 57  - symbol: Nd # 59    coordinates: [  0.114591560000000,  0.963348390000000,  0.747883960000000 ]    mass: 144.242000    reduced_to: 57  - symbol: Nd # 60    coordinates: [  0.614591560000000,  0.963348390000000,  0.747883960000000 ]    mass: 144.242000    reduced_to: 57  - symbol: Nd # 61    coordinates: [  0.385408440000000,  0.213348390000000,  0.752116040000000 ]    mass: 144.242000    reduced_to: 61  - symbol: Nd # 62    coordinates: [  0.885408440000000,  0.213348390000000,  0.752116040000000 ]    mass: 144.242000    reduced_to: 61  - symbol: Nd # 63    coordinates: [  0.385408440000000,  0.713348390000000,  0.752116040000000 ]    mass: 144.242000    reduced_to: 61  - symbol: Nd # 64    coordinates: [  0.885408440000000,  0.713348390000000,  0.752116040000000 ]    mass: 144.242000    reduced_to: 61  - symbol: Nd # 65    coordinates: [  0.114591560000000,  0.286651610000000,  0.247883960000000 ]    mass: 144.242000    reduced_to: 65  - symbol: Nd # 66    coordinates: [  0.614591560000000,  0.286651610000000,  0.247883960000000 ]    mass: 144.242000    reduced_to: 65  - symbol: Nd # 67    coordinates: [  0.114591560000000,  0.786651610000000,  0.247883960000000 ]    mass: 144.242000    reduced_to: 65  - symbol: Nd # 68    coordinates: [  0.614591560000000,  0.786651610000000,  0.247883960000000 ]    mass: 144.242000    reduced_to: 65  - symbol: Nd # 69    coordinates: [  0.385408440000000,  0.036651610000000,  0.252116040000000 ]    mass: 144.242000    reduced_to: 69  - symbol: Nd # 70    coordinates: [  0.885408440000000,  0.036651610000000,  0.252116040000000 ]    mass: 144.242000    reduced_to: 69  - symbol: Nd # 71    coordinates: [  0.385408440000000,  0.536651610000000,  0.252116040000000 ]    mass: 144.242000    reduced_to: 69  - symbol: Nd # 72    coordinates: [  0.885408440000000,  0.536651610000000,  0.252116040000000 ]    mass: 144.242000    reduced_to: 69  - symbol: Os # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 73  - symbol: Os # 74    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 73  - symbol: Os # 75    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 73  - symbol: Os # 76    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 73  - symbol: Os # 77    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 77  - symbol: Os # 78    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 77  - symbol: Os # 79    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 77  - symbol: Os # 80    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 77displacements:- atom:    1  displacement:    [   0.0099999945056676,  0.0000000000000000,  0.0000104826817638 ]  forces:  - [  -0.0282705600000000,  0.0022211800000000,  0.0003310100000000 ]  - [   0.0000947200000000, -0.0000419600000000,  0.0000683200000000 ]  - [   0.0000345900000000,  0.0000274200000000, -0.0000328300000000 ]  - [  -0.0001482300000000,  0.0000157700000000,  0.0000040000000000 ]  - [  -0.0000058700000000,  0.0000074400000000, -0.0000940500000000 ]  - [   0.0000319600000000, -0.0000034900000000,  0.0000537700000000 ]  - [  -0.0000072700000000,  0.0000042500000000, -0.0001047300000000 ]  - [   0.0000303100000000, -0.0000033100000000,  0.0000626700000000 ]  - [   0.0070335700000000, -0.0046492900000000, -0.0023109600000000 ]  - [   0.0070423000000000, -0.0047085700000000, -0.0023652300000000 ]  - [   0.0068610300000000, -0.0046639400000000, -0.0026605600000000 ]  - 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