# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/544ac305-33fc-4aa1-a078-6e23896ef5d7/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 Hg3As2F12 / P2_1/c (14) / materials id 27292](https://mdr.nims.go.jp/datasets/70c3a728-1957-4d5c-857d-ca8287f5770f)

## 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:  - [     5.803036220000000,     0.000000000000000,    -0.048028610000000 ] # a  - [     0.000000000000000,     8.500498929999999,     0.000000000000000 ] # b  - [    -0.535723050000000,     0.000000000000000,    11.503362500000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.444148770000000,  0.026848540000000,  0.622490010000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.555851230000000,  0.526848540000000,  0.877509990000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.555851230000000,  0.973151460000000,  0.377509990000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.444148770000000,  0.473151460000000,  0.122490010000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.575863880000000,  0.773546800000000,  0.706482120000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.424136120000000,  0.273546800000000,  0.793517880000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.424136120000000,  0.226453200000000,  0.293517880000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.575863880000000,  0.726453200000000,  0.206482120000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.293236890000000,  0.930662310000000,  0.809474080000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.706763110000000,  0.430662310000000,  0.690525920000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.162311180000000,  0.818398430000000,  0.211727460000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.837688820000000,  0.318398430000000,  0.288272540000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.837688820000000,  0.181601570000000,  0.788272540000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.162311180000000,  0.681601570000000,  0.711727460000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.322580820000000,  0.726392290000000,  0.028385660000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.677419180000000,  0.226392290000000,  0.471614340000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.677419180000000,  0.273607710000000,  0.971614340000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.322580820000000,  0.773607710000000,  0.528385660000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.040068700000000,  0.558918280000000,  0.126879500000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.959931300000000,  0.058918280000000,  0.373120500000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.959931300000000,  0.441081720000000,  0.873120500000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.040068700000000,  0.941081720000000,  0.626879500000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.293236890000000,  0.569337690000000,  0.309474080000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.706763110000000,  0.069337690000000,  0.190525920000000 ]    mass: 18.998403  - symbol: As # 25    coordinates: [  0.302197710000000,  0.851625570000000,  0.669598560000000 ]    mass: 74.921600  - symbol: As # 26    coordinates: [  0.697802290000000,  0.351625570000000,  0.830401440000000 ]    mass: 74.921600  - symbol: As # 27    coordinates: [  0.697802290000000,  0.148374430000000,  0.330401440000000 ]    mass: 74.921600  - symbol: As # 28    coordinates: [  0.302197710000000,  0.648374430000000,  0.169598560000000 ]    mass: 74.921600  - symbol: Hg # 29    coordinates: [  0.242220440000000,  0.257436920000000,  0.568096870000000 ]    mass: 200.590000  - symbol: Hg # 30    coordinates: [  0.757779560000000,  0.757436920000000,  0.931903130000000 ]    mass: 200.590000  - symbol: Hg # 31    coordinates: [  0.757779560000000,  0.742563080000000,  0.431903130000000 ]    mass: 200.590000  - symbol: Hg # 32    coordinates: [  0.242220440000000,  0.242563080000000,  0.068096870000000 ]    mass: 200.590000  - symbol: Hg # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000  - symbol: Hg # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000  reciprocal_lattice: # without 2pi  - [     0.172390030630043,     0.000000000000000,     0.008028375442287 ] # a*  - [     0.000000000000000,     0.117640153623312,     0.000000000000000 ] # b*  - [     0.000719759422431,     0.000000000000000,     0.086964623753537 ] # c*unit_cell:  lattice:  - [     5.803036220000000,     0.000000000000000,    -0.048028610000000 ] # a  - [     0.000000000000000,     8.500498929999999,     0.000000000000000 ] # b  - [    -0.535723050000000,     0.000000000000000,    11.503362500000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.444148770000000,  0.026848540000000,  0.622490010000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.555851230000000,  0.526848540000000,  0.877509990000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.555851230000000,  0.973151460000000,  0.377509990000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.444148770000000,  0.473151460000000,  0.122490010000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.575863880000000,  0.773546800000000,  0.706482120000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.424136120000000,  0.273546800000000,  0.793517880000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.424136120000000,  0.226453200000000,  0.293517880000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.575863880000000,  0.726453200000000,  0.206482120000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.293236890000000,  0.930662310000000,  0.809474080000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.706763110000000,  0.430662310000000,  0.690525920000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.162311180000000,  0.818398430000000,  0.211727460000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.837688820000000,  0.318398430000000,  0.288272540000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.837688820000000,  0.181601570000000,  0.788272540000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.162311180000000,  0.681601570000000,  0.711727460000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.322580820000000,  0.726392290000000,  0.028385660000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.677419180000000,  0.226392290000000,  0.471614340000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.677419180000000,  0.273607710000000,  0.971614340000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.322580820000000,  0.773607710000000,  0.528385660000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.040068700000000,  0.558918280000000,  0.126879500000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.959931300000000,  0.058918280000000,  0.373120500000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.959931300000000,  0.441081720000000,  0.873120500000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.040068700000000,  0.941081720000000,  0.626879500000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.293236890000000,  0.569337690000000,  0.309474080000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.706763110000000,  0.069337690000000,  0.190525920000000 ]    mass: 18.998403    reduced_to: 24  - symbol: As # 25    coordinates: [  0.302197710000000,  0.851625570000000,  0.669598560000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 26    coordinates: [  0.697802290000000,  0.351625570000000,  0.830401440000000 ]    mass: 74.921600    reduced_to: 26  - symbol: As # 27    coordinates: [  0.697802290000000,  0.148374430000000,  0.330401440000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 28    coordinates: [  0.302197710000000,  0.648374430000000,  0.169598560000000 ]    mass: 74.921600    reduced_to: 28  - symbol: Hg # 29    coordinates: [  0.242220440000000,  0.257436920000000,  0.568096870000000 ]    mass: 200.590000    reduced_to: 29  - symbol: Hg # 30    coordinates: [  0.757779560000000,  0.757436920000000,  0.931903130000000 ]    mass: 200.590000    reduced_to: 30  - symbol: Hg # 31    coordinates: [  0.757779560000000,  0.742563080000000,  0.431903130000000 ]    mass: 200.590000    reduced_to: 31  - symbol: Hg # 32    coordinates: [  0.242220440000000,  0.242563080000000,  0.068096870000000 ]    mass: 200.590000    reduced_to: 32  - symbol: Hg # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 33  - symbol: Hg # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 34supercell:  lattice:  - [    11.606072440000000,     0.000000000000000,    -0.096057220000000 ] # a  - [     0.000000000000000,    17.000997859999998,     0.000000000000000 ] # b  - [    -0.535723050000000,     0.000000000000000,    11.503362500000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.222074385000000,  0.013424270000000,  0.622490010000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.722074385000000,  0.013424270000000,  0.622490010000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.222074385000000,  0.513424270000000,  0.622490010000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.722074385000000,  0.513424270000000,  0.622490010000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.277925615000000,  0.263424270000000,  0.877509990000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.777925615000000,  0.263424270000000,  0.877509990000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.277925615000000,  0.763424270000000,  0.877509990000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 8    coordinates: [  0.777925615000000,  0.763424270000000,  0.877509990000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 9    coordinates: [  0.277925615000000,  0.486575730000000,  0.377509990000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.777925615000000,  0.486575730000000,  0.377509990000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.277925615000000,  0.986575730000000,  0.377509990000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.777925615000000,  0.986575730000000,  0.377509990000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.222074385000000,  0.236575730000000,  0.122490010000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.722074385000000,  0.236575730000000,  0.122490010000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.222074385000000,  0.736575730000000,  0.122490010000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.722074385000000,  0.736575730000000,  0.122490010000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.287931940000000,  0.386773400000000,  0.706482120000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.787931940000000,  0.386773400000000,  0.706482120000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.287931940000000,  0.886773400000000,  0.706482120000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.787931940000000,  0.886773400000000,  0.706482120000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.212068060000000,  0.136773400000000,  0.793517880000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.712068060000000,  0.136773400000000,  0.793517880000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.212068060000000,  0.636773400000000,  0.793517880000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 24    coordinates: [  0.712068060000000,  0.636773400000000,  0.793517880000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 25    coordinates: [  0.212068060000000,  0.113226600000000,  0.293517880000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.712068060000000,  0.113226600000000,  0.293517880000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.212068060000000,  0.613226600000000,  0.293517880000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.712068060000000,  0.613226600000000,  0.293517880000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.287931940000000,  0.363226600000000,  0.206482120000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.787931940000000,  0.363226600000000,  0.206482120000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.287931940000000,  0.863226600000000,  0.206482120000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 32    coordinates: [  0.787931940000000,  0.863226600000000,  0.206482120000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 33    coordinates: [  0.146618445000000,  0.465331155000000,  0.809474080000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.646618445000000,  0.465331155000000,  0.809474080000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.146618445000000,  0.965331155000000,  0.809474080000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.646618445000000,  0.965331155000000,  0.809474080000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.353381555000000,  0.215331155000000,  0.690525920000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.853381555000000,  0.215331155000000,  0.690525920000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.353381555000000,  0.715331155000000,  0.690525920000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.853381555000000,  0.715331155000000,  0.690525920000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.081155590000000,  0.409199215000000,  0.211727460000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.581155590000000,  0.409199215000000,  0.211727460000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.081155590000000,  0.909199215000000,  0.211727460000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 44    coordinates: [  0.581155590000000,  0.909199215000000,  0.211727460000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 45    coordinates: [  0.418844410000000,  0.159199215000000,  0.288272540000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.918844410000000,  0.159199215000000,  0.288272540000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.418844410000000,  0.659199215000000,  0.288272540000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 48    coordinates: [  0.918844410000000,  0.659199215000000,  0.288272540000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 49    coordinates: [  0.418844410000000,  0.090800785000000,  0.788272540000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.918844410000000,  0.090800785000000,  0.788272540000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.418844410000000,  0.590800785000000,  0.788272540000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.918844410000000,  0.590800785000000,  0.788272540000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.081155590000000,  0.340800785000000,  0.711727460000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.581155590000000,  0.340800785000000,  0.711727460000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 55    coordinates: [  0.081155590000000,  0.840800785000000,  0.711727460000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 56    coordinates: [  0.581155590000000,  0.840800785000000,  0.711727460000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 57    coordinates: [  0.161290410000000,  0.363196145000000,  0.028385660000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.661290410000000,  0.363196145000000,  0.028385660000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 59    coordinates: [  0.161290410000000,  0.863196145000000,  0.028385660000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 60    coordinates: [  0.661290410000000,  0.863196145000000,  0.028385660000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 61    coordinates: [  0.338709590000000,  0.113196145000000,  0.471614340000000 ]    mass: 18.998403    reduced_to: 61  - 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