# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a5d07a74-fdc8-4f85-bcf3-086b43531a06/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 Sb6O13 / P2_1/m (11) / materials id 684679](https://mdr.nims.go.jp/datasets/fbdebb6d-98a8-4a07-8e9c-231aa55c741e)

## 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/m"  number: 11  Hall_symbol: "-P 2yb"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.330819940000000,     0.000000000000000,     0.005989950000000 ] # a  - [     0.000000000000000,     7.345435000000000,     0.000000000000000 ] # b  - [    -0.167938880000000,     0.000000000000000,    10.241182380000000 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.264334050000000,  0.750000000000000,  0.728992660000000 ]    mass: 121.760000  - symbol: Sb # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 4    coordinates: [  0.735665950000000,  0.250000000000000,  0.271007340000000 ]    mass: 121.760000  - symbol: Sb # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 6    coordinates: [  0.239019720000000,  0.250000000000000,  0.746488560000000 ]    mass: 121.760000  - symbol: Sb # 7    coordinates: [  0.253922260000000,  0.750000000000000,  0.252204720000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 10    coordinates: [  0.746077740000000,  0.250000000000000,  0.747795280000000 ]    mass: 121.760000  - symbol: Sb # 11    coordinates: [  0.760980280000000,  0.750000000000000,  0.253511440000000 ]    mass: 121.760000  - symbol: Sb # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: O  # 13    coordinates: [  0.313152020000000,  0.549892730000000,  0.370033510000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.547063380000000,  0.250000000000000,  0.130260210000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.509324440000000,  0.750000000000000,  0.164514420000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.694141680000000,  0.545533230000000,  0.368515050000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.784070300000000,  0.442714640000000,  0.885655830000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.784070300000000,  0.057285360000000,  0.885655830000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.799347250000000,  0.547636770000000,  0.126410250000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.003200040000000,  0.250000000000000,  0.072029490000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.996799960000000,  0.750000000000000,  0.927970510000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.992780910000000,  0.250000000000000,  0.682597670000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.200652750000000,  0.452363230000000,  0.873589750000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.200652750000000,  0.047636770000000,  0.873589750000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.215929700000000,  0.557285360000000,  0.114344170000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.313152020000000,  0.950107270000000,  0.370033510000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.305858320000000,  0.454466770000000,  0.631484950000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.305858320000000,  0.045533230000000,  0.631484950000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.477665200000000,  0.750000000000000,  0.580630160000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.490675560000000,  0.250000000000000,  0.835485580000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.522334800000000,  0.250000000000000,  0.419369840000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.694141680000000,  0.954466770000000,  0.368515050000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.686847980000000,  0.450107270000000,  0.629966490000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.686847980000000,  0.049892730000000,  0.629966490000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.799347250000000,  0.952363230000000,  0.126410250000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.007219090000000,  0.750000000000000,  0.317402330000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.215929700000000,  0.942714640000000,  0.114344170000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.452936620000000,  0.750000000000000,  0.869739790000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.136408561304500,     0.000000000000000,     0.002236880484877 ] # a*  - [     0.000000000000000,     0.136138976112375,     0.000000000000000 ] # b*  - [    -0.000079783801466,     0.000000000000000,     0.097643666921762 ] # c*unit_cell:  lattice:  - [     7.330819940000000,     0.000000000000000,     0.005989950000000 ] # a  - [     0.000000000000000,     7.345435000000000,     0.000000000000000 ] # b  - [    -0.167938880000000,     0.000000000000000,    10.241182380000000 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.264334050000000,  0.750000000000000,  0.728992660000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 4    coordinates: [  0.735665950000000,  0.250000000000000,  0.271007340000000 ]    mass: 121.760000    reduced_to: 4  - symbol: Sb # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 6    coordinates: [  0.239019720000000,  0.250000000000000,  0.746488560000000 ]    mass: 121.760000    reduced_to: 6  - symbol: Sb # 7    coordinates: [  0.253922260000000,  0.750000000000000,  0.252204720000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 8  - symbol: Sb # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 10    coordinates: [  0.746077740000000,  0.250000000000000,  0.747795280000000 ]    mass: 121.760000    reduced_to: 10  - symbol: Sb # 11    coordinates: [  0.760980280000000,  0.750000000000000,  0.253511440000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.313152020000000,  0.549892730000000,  0.370033510000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.547063380000000,  0.250000000000000,  0.130260210000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.509324440000000,  0.750000000000000,  0.164514420000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.694141680000000,  0.545533230000000,  0.368515050000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.784070300000000,  0.442714640000000,  0.885655830000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.784070300000000,  0.057285360000000,  0.885655830000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.799347250000000,  0.547636770000000,  0.126410250000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.003200040000000,  0.250000000000000,  0.072029490000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.996799960000000,  0.750000000000000,  0.927970510000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.992780910000000,  0.250000000000000,  0.682597670000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.200652750000000,  0.452363230000000,  0.873589750000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.200652750000000,  0.047636770000000,  0.873589750000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.215929700000000,  0.557285360000000,  0.114344170000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.313152020000000,  0.950107270000000,  0.370033510000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.305858320000000,  0.454466770000000,  0.631484950000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.305858320000000,  0.045533230000000,  0.631484950000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.477665200000000,  0.750000000000000,  0.580630160000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.490675560000000,  0.250000000000000,  0.835485580000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.522334800000000,  0.250000000000000,  0.419369840000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.694141680000000,  0.954466770000000,  0.368515050000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.686847980000000,  0.450107270000000,  0.629966490000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.686847980000000,  0.049892730000000,  0.629966490000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.799347250000000,  0.952363230000000,  0.126410250000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.007219090000000,  0.750000000000000,  0.317402330000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.215929700000000,  0.942714640000000,  0.114344170000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.452936620000000,  0.750000000000000,  0.869739790000000 ]    mass: 15.999400    reduced_to: 38supercell:  lattice:  - [    14.661639879999999,     0.000000000000000,     0.011979900000000 ] # a  - [     0.000000000000000,     7.345435000000000,     0.000000000000000 ] # b  - [    -0.167938880000000,     0.000000000000000,    10.241182380000000 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.132167025000000,  0.750000000000000,  0.728992660000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.632167025000000,  0.750000000000000,  0.728992660000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 7    coordinates: [  0.367832975000000,  0.250000000000000,  0.271007340000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 8    coordinates: [  0.867832975000000,  0.250000000000000,  0.271007340000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 11    coordinates: [  0.119509860000000,  0.250000000000000,  0.746488560000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 12    coordinates: [  0.619509860000000,  0.250000000000000,  0.746488560000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 13    coordinates: [  0.126961130000000,  0.750000000000000,  0.252204720000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.626961130000000,  0.750000000000000,  0.252204720000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 15    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 19    coordinates: [  0.373038870000000,  0.250000000000000,  0.747795280000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.873038870000000,  0.250000000000000,  0.747795280000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 21    coordinates: [  0.380490140000000,  0.750000000000000,  0.253511440000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 22    coordinates: [  0.880490140000000,  0.750000000000000,  0.253511440000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 23  - symbol: Sb # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.156576010000000,  0.549892730000000,  0.370033510000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.656576010000000,  0.549892730000000,  0.370033510000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.273531690000000,  0.250000000000000,  0.130260210000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.773531690000000,  0.250000000000000,  0.130260210000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.254662220000000,  0.750000000000000,  0.164514420000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.754662220000000,  0.750000000000000,  0.164514420000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.347070840000000,  0.545533230000000,  0.368515050000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.847070840000000,  0.545533230000000,  0.368515050000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.392035150000000,  0.442714640000000,  0.885655830000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.892035150000000,  0.442714640000000,  0.885655830000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.392035150000000,  0.057285360000000,  0.885655830000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.892035150000000,  0.057285360000000,  0.885655830000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.399673625000000,  0.547636770000000,  0.126410250000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.899673625000000,  0.547636770000000,  0.126410250000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.001600020000000,  0.250000000000000,  0.072029490000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.501600020000000,  0.250000000000000,  0.072029490000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.498399980000000,  0.750000000000000,  0.927970510000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.998399980000000,  0.750000000000000,  0.927970510000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.496390455000000,  0.250000000000000,  0.682597670000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.996390455000000,  0.250000000000000,  0.682597670000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.100326375000000,  0.452363230000000,  0.873589750000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.600326375000000,  0.452363230000000,  0.873589750000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.100326375000000,  0.047636770000000,  0.873589750000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.600326375000000,  0.047636770000000,  0.873589750000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.107964850000000,  0.557285360000000,  0.114344170000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.607964850000000,  0.557285360000000,  0.114344170000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.156576010000000,  0.950107270000000,  0.370033510000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.656576010000000,  0.950107270000000,  0.370033510000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.152929160000000,  0.454466770000000,  0.631484950000000 ]    mass: 15.999400    reduced_to: 53  - 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