# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/792f5af3-4657-4a7a-9b36-96421aa5edac/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 Hg2Te2O7 / C2/c (15) / materials id 18321](https://mdr.nims.go.jp/datasets/0b437eee-4be1-4d42-b838-b0f0d78aa711)

## 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,   1 ]primitive_cell:  lattice:  - [     6.504994785000000,    -3.711403560000000,     0.027986040000000 ] # a  - [     6.504994785000000,     3.711403560000000,     0.027986040000000 ] # b  - [    -5.221295120000000,     0.000000000000000,    12.366952780000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.211255200000000,  0.713259920000000,  0.950164820000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.286740080000000,  0.788744800000000,  0.549835180000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.788744800000000,  0.286740080000000,  0.049835180000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.713259920000000,  0.211255200000000,  0.450164820000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.038878410000000,  0.622085610000000,  0.700963940000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.377914390000000,  0.961121590000000,  0.799036060000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.961121590000000,  0.377914390000000,  0.299036060000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.622085610000000,  0.038878410000000,  0.200963940000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.715836430000000,  0.568936710000000,  0.608076320000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.431063290000000,  0.284163570000000,  0.891923680000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.284163570000000,  0.431063290000000,  0.391923680000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.568936710000000,  0.715836430000000,  0.108076320000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.828711660000000,  0.869467200000000,  0.992833280000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.130532800000000,  0.171288340000000,  0.507166720000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.171288340000000,  0.130532800000000,  0.007166720000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.869467200000000,  0.828711660000000,  0.492833280000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.004776950000000,  0.886464730000000,  0.346410460000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.113535270000000,  0.995223050000000,  0.153589540000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.995223050000000,  0.113535270000000,  0.653589540000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.886464730000000,  0.004776950000000,  0.846410460000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.007835380000000,  0.608285180000000,  0.171729050000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.391714820000000,  0.992164620000000,  0.328270950000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.992164620000000,  0.391714820000000,  0.828270950000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.608285180000000,  0.007835380000000,  0.671729050000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.404016220000000,  0.449507560000000,  0.099978010000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.550492440000000,  0.595983780000000,  0.400021990000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.595983780000000,  0.550492440000000,  0.900021990000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.449507560000000,  0.404016220000000,  0.599978010000000 ]    mass: 15.999400  - symbol: Te # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000  - symbol: Te # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000  - symbol: Te # 33    coordinates: [  0.767407420000000,  0.778897140000000,  0.747544740000000 ]    mass: 127.600000  - symbol: Te # 34    coordinates: [  0.221102860000000,  0.232592580000000,  0.752455260000000 ]    mass: 127.600000  - symbol: Te # 35    coordinates: [  0.232592580000000,  0.221102860000000,  0.252455260000000 ]    mass: 127.600000  - symbol: Te # 36    coordinates: [  0.778897140000000,  0.767407420000000,  0.247544740000000 ]    mass: 127.600000  - symbol: Hg # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 200.590000  - symbol: Hg # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 200.590000  - symbol: Hg # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000  - symbol: Hg # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000  - symbol: Hg # 41    coordinates: [  0.228052550000000,  0.771947450000000,  0.750000000000000 ]    mass: 200.590000  - symbol: Hg # 42    coordinates: [  0.771947450000000,  0.228052550000000,  0.250000000000000 ]    mass: 200.590000  - symbol: Hg # 43    coordinates: [  0.699821800000000,  0.300178200000000,  0.750000000000000 ]    mass: 200.590000  - symbol: Hg # 44    coordinates: [  0.300178200000000,  0.699821800000000,  0.250000000000000 ]    mass: 200.590000  reciprocal_lattice: # without 2pi  - [     0.076724650241014,    -0.134719922508238,     0.032392946671145 ] # a*  - [     0.076724650241014,     0.134719922508238,     0.032392946671145 ] # b*  - [    -0.000347251124643,     0.000000000000000,     0.080714054395984 ] # c*unit_cell:  lattice:  - [    13.009989570000000,     0.000000000000000,     0.055972080000000 ] # a  - [     0.000000000000000,     7.422807120000000,     0.000000000000000 ] # b  - [    -5.221295120000000,     0.000000000000000,    12.366952780000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.462257560000000,  0.251002360000000,  0.950164820000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.037742440000000,  0.751002360000000,  0.549835180000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.537742440000000,  0.748997640000000,  0.049835180000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.962257560000000,  0.248997640000000,  0.450164820000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.330482010000000,  0.291603600000000,  0.700963940000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.169517990000000,  0.791603600000000,  0.799036060000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.669517990000000,  0.708396400000000,  0.299036060000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.830482010000000,  0.208396400000000,  0.200963940000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.142386570000000,  0.426550140000000,  0.608076320000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.357613430000000,  0.926550140000000,  0.891923680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.857613430000000,  0.573449860000000,  0.391923680000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.642386570000000,  0.073449860000000,  0.108076320000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.349089430000000,  0.520377770000000,  0.992833280000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.150910570000000,  0.020377770000000,  0.507166720000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.650910570000000,  0.479622230000000,  0.007166720000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.849089430000000,  0.979622230000000,  0.492833280000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.945620840000000,  0.940843890000000,  0.346410460000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.054379160000000,  0.940843890000000,  0.153589540000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.054379160000000,  0.059156110000000,  0.653589540000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.945620840000000,  0.059156110000000,  0.846410460000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.808060280000000,  0.800224900000000,  0.171729050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.691939720000000,  0.300224900000000,  0.328270950000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.191939720000000,  0.199775100000000,  0.828270950000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.308060280000000,  0.699775100000000,  0.671729050000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.926761890000000,  0.522745670000000,  0.099978010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.073238110000000,  0.522745670000000,  0.400021990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.073238110000000,  0.477254330000000,  0.900021990000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.926761890000000,  0.477254330000000,  0.599978010000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.962257560000000,  0.751002360000000,  0.950164820000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.537742440000000,  0.251002360000000,  0.549835180000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 31    coordinates: [  0.037742440000000,  0.248997640000000,  0.049835180000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 32    coordinates: [  0.462257560000000,  0.748997640000000,  0.450164820000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 33    coordinates: [  0.830482010000000,  0.791603600000000,  0.700963940000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.669517990000000,  0.291603600000000,  0.799036060000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 35    coordinates: [  0.169517990000000,  0.208396400000000,  0.299036060000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 36    coordinates: [  0.330482010000000,  0.708396400000000,  0.200963940000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 37    coordinates: [  0.642386570000000,  0.926550140000000,  0.608076320000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.857613430000000,  0.426550140000000,  0.891923680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 39    coordinates: [  0.357613430000000,  0.073449860000000,  0.391923680000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 40    coordinates: [  0.142386570000000,  0.573449860000000,  0.108076320000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 41    coordinates: [  0.849089430000000,  0.020377770000000,  0.992833280000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.650910570000000,  0.520377770000000,  0.507166720000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 43    coordinates: [  0.150910570000000,  0.979622230000000,  0.007166720000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 44    coordinates: [  0.349089430000000,  0.479622230000000,  0.492833280000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 45    coordinates: [  0.445620840000000,  0.440843890000000,  0.346410460000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.554379160000000,  0.440843890000000,  0.153589540000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 47    coordinates: [  0.554379160000000,  0.559156110000000,  0.653589540000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 48    coordinates: [  0.445620840000000,  0.559156110000000,  0.846410460000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 49    coordinates: [  0.308060280000000,  0.300224900000000,  0.171729050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 50    coordinates: [  0.191939720000000,  0.800224900000000,  0.328270950000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 51    coordinates: [  0.691939720000000,  0.699775100000000,  0.828270950000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 52    coordinates: [  0.808060280000000,  0.199775100000000,  0.671729050000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 53    coordinates: [  0.426761890000000,  0.022745670000000,  0.099978010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 54    coordinates: [  0.573238110000000,  0.022745670000000,  0.400021990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 55    coordinates: [  0.573238110000000,  0.977254330000000,  0.900021990000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 56    coordinates: [  0.426761890000000,  0.977254330000000,  0.599978010000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Te # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 58  - symbol: Te # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 59  - symbol: Te # 60    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 60  - symbol: Te # 61    coordinates: [  0.273152280000000,  0.505744860000000,  0.747544740000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 62    coordinates: [  0.226847720000000,  0.005744860000000,  0.752455260000000 ]    mass: 127.600000    reduced_to: 62  - symbol: Te # 63    coordinates: [  0.726847720000000,  0.494255140000000,  0.252455260000000 ]    mass: 127.600000    reduced_to: 63  - symbol: Te # 64    coordinates: [  0.773152280000000,  0.994255140000000,  0.247544740000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 65    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 66    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 58  - symbol: Te # 67    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 59  - symbol: Te # 68    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 60  - symbol: Te # 69    coordinates: [  0.773152280000000,  0.005744860000000,  0.747544740000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 70    coordinates: [  0.726847720000000,  0.505744860000000,  0.752455260000000 ]    mass: 127.600000    reduced_to: 62  - symbol: Te # 71    coordinates: [  0.226847720000000,  0.994255140000000,  0.252455260000000 ]    mass: 127.600000    reduced_to: 63  - symbol: Te # 72    coordinates: [  0.273152280000000,  0.494255140000000,  0.247544740000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Hg # 73    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 74    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 74  - symbol: Hg # 75    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 75  - symbol: Hg # 76    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 76  - symbol: Hg # 77    coordinates: [  0.000000000000000,  0.771947450000000,  0.750000000000000 ]    mass: 200.590000    reduced_to: 77  - symbol: Hg # 78    coordinates: [  0.000000000000000,  0.228052550000000,  0.250000000000000 ]    mass: 200.590000    reduced_to: 78  - symbol: Hg # 79    coordinates: [  0.000000000000000,  0.300178200000000,  0.750000000000000 ]    mass: 200.590000    reduced_to: 79  - symbol: Hg # 80    coordinates: [  0.000000000000000,  0.699821800000000,  0.250000000000000 ]    mass: 200.590000    reduced_to: 80  - symbol: Hg # 81    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 82    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 74  - symbol: Hg # 83    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 75  - symbol: Hg # 84    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 76  - symbol: Hg # 85    coordinates: [  0.500000000000000,  0.271947450000000,  0.750000000000000 ]    mass: 200.590000    reduced_to: 77  - symbol: Hg # 86    coordinates: [  0.500000000000000,  0.728052550000000,  0.250000000000000 ]    mass: 200.590000    reduced_to: 78  - 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