# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ce68e70-3bdd-4465-8f27-9e73cdd18f9b/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 NaPr2OsO6 / P2_1/c (14) / materials id 20009](https://mdr.nims.go.jp/datasets/1d84dc8b-c175-4738-8bc7-d3eee19d6d89)

## 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:  - [     5.477664530000000,     0.000000000000000,     0.000113850000000 ] # a  - [     0.000000000000000,     5.963301930000000,     0.000000000000000 ] # b  - [    -5.350218930000000,     0.000000000000000,     7.919151810000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.274248620000000,  0.281873660000000,  0.435788060000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.725751380000000,  0.781873660000000,  0.064211940000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.725751380000000,  0.718126340000000,  0.564211940000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.274248620000000,  0.218126340000000,  0.935788060000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.381636170000000,  0.957281310000000,  0.266365550000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.618363830000000,  0.457281310000000,  0.233634450000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.618363830000000,  0.042718690000000,  0.733634450000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.381636170000000,  0.542718690000000,  0.766365550000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.153128250000000,  0.675332520000000,  0.949675490000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.846871750000000,  0.175332520000000,  0.550324510000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.846871750000000,  0.324667480000000,  0.050324510000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.153128250000000,  0.824667480000000,  0.449675490000000 ]    mass: 15.999400  - symbol: Na # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Pr # 15    coordinates: [  0.224073540000000,  0.576325500000000,  0.247282430000000 ]    mass: 140.907650  - symbol: Pr # 16    coordinates: [  0.224073540000000,  0.923674500000000,  0.747282430000000 ]    mass: 140.907650  - symbol: Pr # 17    coordinates: [  0.775926460000000,  0.076325500000000,  0.252717570000000 ]    mass: 140.907650  - symbol: Pr # 18    coordinates: [  0.775926460000000,  0.423674500000000,  0.752717570000000 ]    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  - [     0.182556991701721,     0.000000000000000,     0.123336424940489 ] # a*  - [     0.000000000000000,     0.167692330815790,     0.000000000000000 ] # b*  - [    -0.000002624537830,     0.000000000000000,     0.126274376617617 ] # c*unit_cell:  lattice:  - [     5.477664530000000,     0.000000000000000,     0.000113850000000 ] # a  - [     0.000000000000000,     5.963301930000000,     0.000000000000000 ] # b  - [    -5.350218930000000,     0.000000000000000,     7.919151810000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.274248620000000,  0.281873660000000,  0.435788060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.725751380000000,  0.781873660000000,  0.064211940000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.725751380000000,  0.718126340000000,  0.564211940000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.274248620000000,  0.218126340000000,  0.935788060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.381636170000000,  0.957281310000000,  0.266365550000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.618363830000000,  0.457281310000000,  0.233634450000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.618363830000000,  0.042718690000000,  0.733634450000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.381636170000000,  0.542718690000000,  0.766365550000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.153128250000000,  0.675332520000000,  0.949675490000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.846871750000000,  0.175332520000000,  0.550324510000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.846871750000000,  0.324667480000000,  0.050324510000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.153128250000000,  0.824667480000000,  0.449675490000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 14  - symbol: Pr # 15    coordinates: [  0.224073540000000,  0.576325500000000,  0.247282430000000 ]    mass: 140.907650    reduced_to: 15  - symbol: Pr # 16    coordinates: [  0.224073540000000,  0.923674500000000,  0.747282430000000 ]    mass: 140.907650    reduced_to: 16  - symbol: Pr # 17    coordinates: [  0.775926460000000,  0.076325500000000,  0.252717570000000 ]    mass: 140.907650    reduced_to: 17  - symbol: Pr # 18    coordinates: [  0.775926460000000,  0.423674500000000,  0.752717570000000 ]    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:  - [    10.955329060000000,     0.000000000000000,     0.000227700000000 ] # a  - [     0.000000000000000,    11.926603860000000,     0.000000000000000 ] # b  - [    -5.350218930000000,     0.000000000000000,     7.919151810000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.137124310000000,  0.140936830000000,  0.435788060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.637124310000000,  0.140936830000000,  0.435788060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.137124310000000,  0.640936830000000,  0.435788060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.637124310000000,  0.640936830000000,  0.435788060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.362875690000000,  0.390936830000000,  0.064211940000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.862875690000000,  0.390936830000000,  0.064211940000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.362875690000000,  0.890936830000000,  0.064211940000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.862875690000000,  0.890936830000000,  0.064211940000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.362875690000000,  0.359063170000000,  0.564211940000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.862875690000000,  0.359063170000000,  0.564211940000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.362875690000000,  0.859063170000000,  0.564211940000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.862875690000000,  0.859063170000000,  0.564211940000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.137124310000000,  0.109063170000000,  0.935788060000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.637124310000000,  0.109063170000000,  0.935788060000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.137124310000000,  0.609063170000000,  0.935788060000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.637124310000000,  0.609063170000000,  0.935788060000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.190818085000000,  0.478640655000000,  0.266365550000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.690818085000000,  0.478640655000000,  0.266365550000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.190818085000000,  0.978640655000000,  0.266365550000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.690818085000000,  0.978640655000000,  0.266365550000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.309181915000000,  0.228640655000000,  0.233634450000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.809181915000000,  0.228640655000000,  0.233634450000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.309181915000000,  0.728640655000000,  0.233634450000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.809181915000000,  0.728640655000000,  0.233634450000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.309181915000000,  0.021359345000000,  0.733634450000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.809181915000000,  0.021359345000000,  0.733634450000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.309181915000000,  0.521359345000000,  0.733634450000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.809181915000000,  0.521359345000000,  0.733634450000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.190818085000000,  0.271359345000000,  0.766365550000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.690818085000000,  0.271359345000000,  0.766365550000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.190818085000000,  0.771359345000000,  0.766365550000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.690818085000000,  0.771359345000000,  0.766365550000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.076564125000000,  0.337666260000000,  0.949675490000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.576564125000000,  0.337666260000000,  0.949675490000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.076564125000000,  0.837666260000000,  0.949675490000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.576564125000000,  0.837666260000000,  0.949675490000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.423435875000000,  0.087666260000000,  0.550324510000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.923435875000000,  0.087666260000000,  0.550324510000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.423435875000000,  0.587666260000000,  0.550324510000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.923435875000000,  0.587666260000000,  0.550324510000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.423435875000000,  0.162333740000000,  0.050324510000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.923435875000000,  0.162333740000000,  0.050324510000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.423435875000000,  0.662333740000000,  0.050324510000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.923435875000000,  0.662333740000000,  0.050324510000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.076564125000000,  0.412333740000000,  0.449675490000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.576564125000000,  0.412333740000000,  0.449675490000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.076564125000000,  0.912333740000000,  0.449675490000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.576564125000000,  0.912333740000000,  0.449675490000000 ]    mass: 15.999400    reduced_to: 45  - symbol: Na # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Pr # 57    coordinates: [  0.112036770000000,  0.288162750000000,  0.247282430000000 ]    mass: 140.907650    reduced_to: 57  - symbol: Pr # 58    coordinates: [  0.612036770000000,  0.288162750000000,  0.247282430000000 ]    mass: 140.907650    reduced_to: 57  - symbol: Pr # 59    coordinates: [  0.112036770000000,  0.788162750000000,  0.247282430000000 ]    mass: 140.907650    reduced_to: 57  - symbol: Pr # 60    coordinates: [  0.612036770000000,  0.788162750000000,  0.247282430000000 ]    mass: 140.907650    reduced_to: 57  - symbol: Pr # 61    coordinates: [  0.112036770000000,  0.461837250000000,  0.747282430000000 ]    mass: 140.907650    reduced_to: 61  - symbol: Pr # 62    coordinates: [  0.612036770000000,  0.461837250000000,  0.747282430000000 ]    mass: 140.907650    reduced_to: 61  - symbol: Pr # 63    coordinates: [  0.112036770000000,  0.961837250000000,  0.747282430000000 ]    mass: 140.907650    reduced_to: 61  - symbol: Pr # 64    coordinates: [  0.612036770000000,  0.961837250000000,  0.747282430000000 ]    mass: 140.907650    reduced_to: 61  - symbol: Pr # 65    coordinates: [  0.387963230000000,  0.038162750000000,  0.252717570000000 ]    mass: 140.907650    reduced_to: 65  - symbol: Pr # 66    coordinates: [  0.887963230000000,  0.038162750000000,  0.252717570000000 ]    mass: 140.907650    reduced_to: 65  - symbol: Pr # 67    coordinates: [  0.387963230000000,  0.538162750000000,  0.252717570000000 ]    mass: 140.907650    reduced_to: 65  - symbol: Pr # 68    coordinates: [  0.887963230000000,  0.538162750000000,  0.252717570000000 ]    mass: 140.907650    reduced_to: 65  - symbol: Pr # 69    coordinates: [  0.387963230000000,  0.211837250000000,  0.752717570000000 ]    mass: 140.907650    reduced_to: 69  - symbol: Pr # 70    coordinates: [  0.887963230000000,  0.211837250000000,  0.752717570000000 ]    mass: 140.907650    reduced_to: 69  - symbol: Pr # 71    coordinates: [  0.387963230000000,  0.711837250000000,  0.752717570000000 ]    mass: 140.907650    reduced_to: 69  - symbol: Pr # 72    coordinates: [  0.887963230000000,  0.711837250000000,  0.752717570000000 ]    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:    [   0.0099999999978400,  0.0000000000000000,  0.0000002078440535 ]  forces:  - [  -0.0880817200000000,  0.0796592800000000, -0.0119308000000000 ]  - [  -0.0093467600000000,  0.0372810800000000, -0.0041795300000000 ]  - [  -0.0107672100000000,  0.0380139900000000, -0.0039943500000000 ]  - [  -0.0102346400000000,  0.0369281100000000, -0.0042749100000000 ]  - [   0.0111709500000000,  0.0377361900000000,  0.0040361800000000 ]  - [   0.0091635300000000,  0.0362276400000000,  0.0037091100000000 ]  - [   0.0111484000000000,  0.0371964700000000,  0.0035716000000000 ]  - [   0.0091271500000000,  0.0411582900000000,  0.0069660800000000 ]  - [   0.0110396300000000, -0.0340578500000000,  0.0049749300000000 ]  - [   0.0117347900000000, -0.0381684800000000,  0.0038064700000000 ]  - [   0.0095824200000000, -0.0406684000000000,  0.0023762600000000 ]  - 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