# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0283eb5f-e47c-4327-890f-4425e8cc71b4/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 Sr3(AsO4)2 / R-3m (166) / materials id 755082](https://mdr.nims.go.jp/datasets/74bc1a25-e5de-44e3-bb02-0d0978f7f36e)

## 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-3m"  number: 166  Hall_symbol: "-R 3 2\""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:  - [     2.786017813333336,     1.608508136666665,     6.662830019999993 ] # a  - [    -2.786017816666664,     1.608508136666665,     6.662830019999993 ] # b  - [     0.000000003333336,    -3.217016273333335,     6.662830019999993 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.203163250000000,  0.203163260000003,  0.203163250000000 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.796836750000000,  0.796836750000002,  0.796836750000000 ]    mass: 87.620000  - symbol: As # 4    coordinates: [  0.593673160000000,  0.593673150000003,  0.593673160000000 ]    mass: 74.921600  - symbol: As # 5    coordinates: [  0.406326850000000,  0.406326840000002,  0.406326850000000 ]    mass: 74.921600  - symbol: O  # 6    coordinates: [  0.766913880000000,  0.268454430000002,  0.268454420000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.731545570000000,  0.731545570000003,  0.233086110000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.677861100000000,  0.677861100000002,  0.677861100000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.322138890000000,  0.322138900000003,  0.322138890000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.731545570000000,  0.233086110000003,  0.731545570000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.268454420000000,  0.766913890000002,  0.268454420000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.268454420000000,  0.268454430000002,  0.766913880000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.233086110000000,  0.731545570000003,  0.731545570000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.179467624832830,     0.103615681616112,     0.050028791419375 ] # a*  - [    -0.179467624832830,     0.103615681244199,     0.050028791419376 ] # b*  - [    -0.000000000000000,    -0.207231362860311,     0.050028791419375 ] # c*unit_cell:  lattice:  - [     5.572035630000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.786017820000000,     4.825524410000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.988490060000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.869829920000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.796836750000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.203163250000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.130170080000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.536496580000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.463503420000000 ]    mass: 87.620000    reduced_to: 3  - symbol: As # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.927006490000000 ]    mass: 74.921600    reduced_to: 10  - symbol: As # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.739660180000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.260339820000000 ]    mass: 74.921600    reduced_to: 10  - symbol: As # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.072993510000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.593673160000000 ]    mass: 74.921600    reduced_to: 10  - symbol: As # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.406326840000000 ]    mass: 74.921600    reduced_to: 11  - symbol: O  # 16    coordinates: [  0.998972970000000,  0.499486490000000,  0.767940910000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.832819820000000,  0.665639640000000,  0.898725750000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.677861100000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.988805560000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.832819820000000,  0.167180180000000,  0.898725750000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500513510000000,  0.499486490000000,  0.767940910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500513510000000,  0.001027030000000,  0.767940910000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.334360360000000,  0.167180180000000,  0.898725750000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.665639640000000,  0.832819820000000,  0.101274250000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 25    coordinates: [  0.499486490000000,  0.998972970000000,  0.232059090000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.011194440000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.322138900000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.499486490000000,  0.500513510000000,  0.232059090000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 29    coordinates: [  0.167180180000000,  0.832819820000000,  0.101274250000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 30    coordinates: [  0.167180180000000,  0.334360360000000,  0.101274250000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 31    coordinates: [  0.001027030000000,  0.500513510000000,  0.232059090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 32    coordinates: [  0.332306300000000,  0.166153150000000,  0.434607580000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 33    coordinates: [  0.166153150000000,  0.332306300000000,  0.565392420000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.344527770000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 35    coordinates: [  0.666666670000000,  0.333333330000000,  0.655472230000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.166153150000000,  0.833846850000000,  0.565392420000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 37    coordinates: [  0.833846850000000,  0.166153150000000,  0.434607580000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 38    coordinates: [  0.833846850000000,  0.667693700000000,  0.434607580000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 39    coordinates: [  0.667693700000000,  0.833846850000000,  0.565392420000000 ]    mass: 15.999400    reduced_to: 23supercell:  lattice:  - [     5.572035630000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.786017820000000,     4.825524410000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.988490060000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.869829920000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.796836750000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.203163250000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.130170080000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.536496580000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.463503420000000 ]    mass: 87.620000    reduced_to: 3  - symbol: As # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.927006490000000 ]    mass: 74.921600    reduced_to: 10  - symbol: As # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.739660180000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.260339820000000 ]    mass: 74.921600    reduced_to: 10  - symbol: As # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.072993510000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.593673160000000 ]    mass: 74.921600    reduced_to: 10  - symbol: As # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.406326840000000 ]    mass: 74.921600    reduced_to: 11  - symbol: O  # 16    coordinates: [  0.998972970000000,  0.499486490000000,  0.767940910000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.832819820000000,  0.665639640000000,  0.898725750000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.677861100000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.988805560000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.832819820000000,  0.167180180000000,  0.898725750000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500513510000000,  0.499486490000000,  0.767940910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500513510000000,  0.001027030000000,  0.767940910000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.334360360000000,  0.167180180000000,  0.898725750000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.665639640000000,  0.832819820000000,  0.101274250000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 25    coordinates: [  0.499486490000000,  0.998972970000000,  0.232059090000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.011194440000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.322138900000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.499486490000000,  0.500513510000000,  0.232059090000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 29    coordinates: [  0.167180180000000,  0.832819820000000,  0.101274250000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 30    coordinates: [  0.167180180000000,  0.334360360000000,  0.101274250000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 31    coordinates: [  0.001027030000000,  0.500513510000000,  0.232059090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 32    coordinates: [  0.332306300000000,  0.166153150000000,  0.434607580000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 33    coordinates: [  0.166153150000000,  0.332306300000000,  0.565392420000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.344527770000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 35    coordinates: [  0.666666670000000,  0.333333330000000,  0.655472230000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.166153150000000,  0.833846850000000,  0.565392420000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 37    coordinates: [  0.833846850000000,  0.166153150000000,  0.434607580000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 38    coordinates: [  0.833846850000000,  0.667693700000000,  0.434607580000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 39    coordinates: [  0.667693700000000,  0.833846850000000,  0.565392420000000 ]    mass: 15.999400    reduced_to: 23displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0322256600000000,  0.0000000000000000,  0.0000000000000000 ]  - 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