# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f1b3e02f-3d28-483e-b8b3-68f3e24ff1ff/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 LiAsO3 / C2/c (15) / materials id 559767](https://mdr.nims.go.jp/datasets/c4b55ca7-8c4d-4432-8b02-4a46677cc2e6)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.060052740000000,    -4.635616575000000,     0.054682045000000 ] # a  - [     5.060052740000000,     4.635616575000000,     0.054682045000000 ] # b  - [    -1.832389100000000,     0.000000000000000,     4.899980180000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.783582800000000,  0.216417200000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.102144700000000,  0.897855300000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.216417200000000,  0.783582800000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.897855300000000,  0.102144700000000,  0.750000000000000 ]    mass: 6.941000  - symbol: As # 5    coordinates: [  0.387483390000000,  0.194549310000000,  0.763274780000000 ]    mass: 74.921600  - symbol: As # 6    coordinates: [  0.612516610000000,  0.805450690000000,  0.236725220000000 ]    mass: 74.921600  - symbol: As # 7    coordinates: [  0.805450690000000,  0.612516610000000,  0.736725220000000 ]    mass: 74.921600  - symbol: As # 8    coordinates: [  0.194549310000000,  0.387483390000000,  0.263274780000000 ]    mass: 74.921600  - symbol: O  # 9    coordinates: [  0.326145560000000,  0.398607420000000,  0.017193400000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.965342340000000,  0.798216960000000,  0.858357020000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.120849270000000,  0.620990010000000,  0.374203320000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.673854440000000,  0.601392580000000,  0.982806600000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.201783040000000,  0.034657660000000,  0.641642980000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.879150730000000,  0.379009990000000,  0.625796680000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.798216960000000,  0.965342340000000,  0.358357020000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.601392580000000,  0.673854440000000,  0.482806600000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.620990010000000,  0.120849270000000,  0.874203320000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.398607420000000,  0.326145560000000,  0.517193400000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.034657660000000,  0.201783040000000,  0.141642980000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.379009990000000,  0.879150730000000,  0.125796680000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.098415480181865,    -0.107860516915164,     0.036803302571015 ] # a*  - [     0.098415480181865,     0.107860516915164,     0.036803302571015 ] # b*  - [    -0.002196563871000,     0.000000000000000,     0.203261034477353 ] # c*unit_cell:  lattice:  - [    10.120105479999999,     0.000000000000000,     0.109364090000000 ] # a  - [     0.000000000000000,     9.271233150000000,     0.000000000000000 ] # b  - [    -1.832389100000000,     0.000000000000000,     4.899980180000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.216417200000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.897855300000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.783582800000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.102144700000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.500000000000000,  0.716417200000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.500000000000000,  0.397855300000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 7    coordinates: [  0.500000000000000,  0.283582800000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.602144700000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: As # 9    coordinates: [  0.791016350000000,  0.403532960000000,  0.763274780000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 10    coordinates: [  0.208983650000000,  0.596467040000000,  0.236725220000000 ]    mass: 74.921600    reduced_to: 10  - symbol: As # 11    coordinates: [  0.208983650000000,  0.403532960000000,  0.736725220000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 12    coordinates: [  0.791016350000000,  0.596467040000000,  0.263274780000000 ]    mass: 74.921600    reduced_to: 12  - symbol: As # 13    coordinates: [  0.291016350000000,  0.903532960000000,  0.763274780000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 14    coordinates: [  0.708983650000000,  0.096467040000000,  0.236725220000000 ]    mass: 74.921600    reduced_to: 10  - symbol: As # 15    coordinates: [  0.708983650000000,  0.903532960000000,  0.736725220000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 16    coordinates: [  0.291016350000000,  0.096467040000000,  0.263274780000000 ]    mass: 74.921600    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.862376490000000,  0.536230930000000,  0.017193400000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.381779650000000,  0.416437310000000,  0.858357020000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.870919640000000,  0.750070370000000,  0.374203320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.137623510000000,  0.463769070000000,  0.982806600000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.618220350000000,  0.416437310000000,  0.641642980000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.129080360000000,  0.249929630000000,  0.625796680000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.381779650000000,  0.583562690000000,  0.358357020000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.137623510000000,  0.536230930000000,  0.482806600000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.870919640000000,  0.249929630000000,  0.874203320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.862376490000000,  0.463769070000000,  0.517193400000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.618220350000000,  0.583562690000000,  0.141642980000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.129080360000000,  0.750070370000000,  0.125796680000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.362376490000000,  0.036230930000000,  0.017193400000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.881779650000000,  0.916437310000000,  0.858357020000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.370919640000000,  0.250070370000000,  0.374203320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.637623510000000,  0.963769070000000,  0.982806600000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.118220350000000,  0.916437310000000,  0.641642980000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.629080360000000,  0.749929630000000,  0.625796680000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.881779650000000,  0.083562690000000,  0.358357020000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.637623510000000,  0.036230930000000,  0.482806600000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.370919640000000,  0.749929630000000,  0.874203320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.362376490000000,  0.963769070000000,  0.517193400000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.118220350000000,  0.083562690000000,  0.141642980000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.629080360000000,  0.250070370000000,  0.125796680000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [    10.120105479999999,     0.000000000000000,     0.109364090000000 ] # a  - [     0.000000000000000,     9.271233150000000,     0.000000000000000 ] # b  - [    -3.664778200000000,     0.000000000000000,     9.799960360000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.216417200000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.216417200000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.897855300000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.897855300000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.783582800000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.783582800000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.102144700000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.000000000000000,  0.102144700000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.500000000000000,  0.716417200000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.716417200000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.500000000000000,  0.397855300000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.500000000000000,  0.397855300000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 13    coordinates: [  0.500000000000000,  0.283582800000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.500000000000000,  0.283582800000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 15    coordinates: [  0.500000000000000,  0.602144700000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.500000000000000,  0.602144700000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: As # 17    coordinates: [  0.791016350000000,  0.403532960000000,  0.381637390000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 18    coordinates: [  0.791016350000000,  0.403532960000000,  0.881637390000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 19    coordinates: [  0.208983650000000,  0.596467040000000,  0.118362610000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 20    coordinates: [  0.208983650000000,  0.596467040000000,  0.618362610000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 21    coordinates: [  0.208983650000000,  0.403532960000000,  0.368362610000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 22    coordinates: [  0.208983650000000,  0.403532960000000,  0.868362610000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 23    coordinates: [  0.791016350000000,  0.596467040000000,  0.131637390000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 24    coordinates: [  0.791016350000000,  0.596467040000000,  0.631637390000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 25    coordinates: [  0.291016350000000,  0.903532960000000,  0.381637390000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 26    coordinates: [  0.291016350000000,  0.903532960000000,  0.881637390000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 27    coordinates: [  0.708983650000000,  0.096467040000000,  0.118362610000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 28    coordinates: [  0.708983650000000,  0.096467040000000,  0.618362610000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 29    coordinates: [  0.708983650000000,  0.903532960000000,  0.368362610000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 30    coordinates: [  0.708983650000000,  0.903532960000000,  0.868362610000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 31    coordinates: [  0.291016350000000,  0.096467040000000,  0.131637390000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 32    coordinates: [  0.291016350000000,  0.096467040000000,  0.631637390000000 ]    mass: 74.921600    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.862376490000000,  0.536230930000000,  0.008596700000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.862376490000000,  0.536230930000000,  0.508596700000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.381779650000000,  0.416437310000000,  0.429178510000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.381779650000000,  0.416437310000000,  0.929178510000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.870919640000000,  0.750070370000000,  0.187101660000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.870919640000000,  0.750070370000000,  0.687101660000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.137623510000000,  0.463769070000000,  0.491403300000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.137623510000000,  0.463769070000000,  0.991403300000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.618220350000000,  0.416437310000000,  0.320821490000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.618220350000000,  0.416437310000000,  0.820821490000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.129080360000000,  0.249929630000000,  0.312898340000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.129080360000000,  0.249929630000000,  0.812898340000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.381779650000000,  0.583562690000000,  0.179178510000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.381779650000000,  0.583562690000000,  0.679178510000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.137623510000000,  0.536230930000000,  0.241403300000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.137623510000000,  0.536230930000000,  0.741403300000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.870919640000000,  0.249929630000000,  0.437101660000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.870919640000000,  0.249929630000000,  0.937101660000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.862376490000000,  0.463769070000000,  0.258596700000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.862376490000000,  0.463769070000000,  0.758596700000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.618220350000000,  0.583562690000000,  0.070821490000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.618220350000000,  0.583562690000000,  0.570821490000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.129080360000000,  0.750070370000000,  0.062898340000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.129080360000000,  0.750070370000000,  0.562898340000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.362376490000000,  0.036230930000000,  0.008596700000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.362376490000000,  0.036230930000000,  0.508596700000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.881779650000000,  0.916437310000000,  0.429178510000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.881779650000000,  0.916437310000000,  0.929178510000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.370919640000000,  0.250070370000000,  0.187101660000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.370919640000000,  0.250070370000000,  0.687101660000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.637623510000000,  0.963769070000000,  0.491403300000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.637623510000000,  0.963769070000000,  0.991403300000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.118220350000000,  0.916437310000000,  0.320821490000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.118220350000000,  0.916437310000000,  0.820821490000000 ]    mass: 15.999400    reduced_to: 41  - 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