# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aac773ba-28a1-430b-acf3-4e0c80c706ba/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 Rb4Sb2O5 / Pnma (62) / materials id 867570](https://mdr.nims.go.jp/datasets/cc2eb64b-6663-46ab-9087-716c693f1bbf)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    19.090868290000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.585633780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.202103780000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.842641960000000,  0.250000000000000,  0.624845190000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.512889030000000,  0.250000000000000,  0.625681710000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.986776670000000,  0.750000000000000,  0.624312470000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.656194780000000,  0.750000000000000,  0.625142430000000 ]    mass: 85.467800  - symbol: Rb # 5    coordinates: [  0.012889030000000,  0.250000000000000,  0.874318290000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.342641960000000,  0.250000000000000,  0.875154810000000 ]    mass: 85.467800  - symbol: Rb # 7    coordinates: [  0.156194780000000,  0.750000000000000,  0.874857570000000 ]    mass: 85.467800  - symbol: Rb # 8    coordinates: [  0.486776670000000,  0.750000000000000,  0.875687530000000 ]    mass: 85.467800  - symbol: Rb # 9    coordinates: [  0.657358040000000,  0.750000000000000,  0.124845190000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.843805220000000,  0.250000000000000,  0.125142430000000 ]    mass: 85.467800  - symbol: Rb # 11    coordinates: [  0.987110970000000,  0.750000000000000,  0.125681710000000 ]    mass: 85.467800  - symbol: Rb # 12    coordinates: [  0.513223330000000,  0.250000000000000,  0.124312470000000 ]    mass: 85.467800  - symbol: Rb # 13    coordinates: [  0.343805220000000,  0.250000000000000,  0.374857570000000 ]    mass: 85.467800  - symbol: Rb # 14    coordinates: [  0.487110970000000,  0.750000000000000,  0.374318290000000 ]    mass: 85.467800  - symbol: Rb # 15    coordinates: [  0.013223330000000,  0.250000000000000,  0.375687530000000 ]    mass: 85.467800  - symbol: Rb # 16    coordinates: [  0.157358040000000,  0.750000000000000,  0.375154810000000 ]    mass: 85.467800  - symbol: Sb # 17    coordinates: [  0.165498230000000,  0.250000000000000,  0.615569440000000 ]    mass: 121.760000  - symbol: Sb # 18    coordinates: [  0.334951830000000,  0.750000000000000,  0.634129450000000 ]    mass: 121.760000  - symbol: Sb # 19    coordinates: [  0.834951830000000,  0.750000000000000,  0.865870550000000 ]    mass: 121.760000  - symbol: Sb # 20    coordinates: [  0.665498230000000,  0.250000000000000,  0.884430560000000 ]    mass: 121.760000  - symbol: Sb # 21    coordinates: [  0.334501770000000,  0.750000000000000,  0.115569440000000 ]    mass: 121.760000  - symbol: Sb # 22    coordinates: [  0.165048170000000,  0.250000000000000,  0.134129450000000 ]    mass: 121.760000  - symbol: Sb # 23    coordinates: [  0.665048170000000,  0.250000000000000,  0.365870550000000 ]    mass: 121.760000  - symbol: Sb # 24    coordinates: [  0.834501770000000,  0.750000000000000,  0.384430560000000 ]    mass: 121.760000  - symbol: O  # 25    coordinates: [  0.400652000000000,  0.527118800000000,  0.626301760000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.099813500000000,  0.027162270000000,  0.623972850000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.809298910000000,  0.750000000000000,  0.625323450000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.099813500000000,  0.472837730000000,  0.623972850000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.400652000000000,  0.972881200000000,  0.626301760000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.900652000000000,  0.527118800000000,  0.873698240000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.309298910000000,  0.750000000000000,  0.874676550000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.599813500000000,  0.472837730000000,  0.876027150000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.599813500000000,  0.027162270000000,  0.876027150000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.900652000000000,  0.972881200000000,  0.873698240000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.099348000000000,  0.027118800000000,  0.126301760000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.099348000000000,  0.472881200000000,  0.126301760000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.400186500000000,  0.972837730000000,  0.123972850000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.400186500000000,  0.527162270000000,  0.123972850000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.690701090000000,  0.250000000000000,  0.125323450000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.599348000000000,  0.027118800000000,  0.373698240000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.599348000000000,  0.472881200000000,  0.373698240000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.900186500000000,  0.527162270000000,  0.376027150000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.900186500000000,  0.972837730000000,  0.376027150000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.190701090000000,  0.250000000000000,  0.374676550000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.052381064329264,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.151845673993734,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.121919939910831 ] # c*unit_cell:  lattice:  - [    19.090868290000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.585633780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.202103780000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.842641960000000,  0.250000000000000,  0.624845190000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.512889030000000,  0.250000000000000,  0.625681710000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.986776670000000,  0.750000000000000,  0.624312470000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.656194780000000,  0.750000000000000,  0.625142430000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.012889030000000,  0.250000000000000,  0.874318290000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.342641960000000,  0.250000000000000,  0.875154810000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 7    coordinates: [  0.156194780000000,  0.750000000000000,  0.874857570000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.486776670000000,  0.750000000000000,  0.875687530000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 9    coordinates: [  0.657358040000000,  0.750000000000000,  0.124845190000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.843805220000000,  0.250000000000000,  0.125142430000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.987110970000000,  0.750000000000000,  0.125681710000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.513223330000000,  0.250000000000000,  0.124312470000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Rb # 13    coordinates: [  0.343805220000000,  0.250000000000000,  0.374857570000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 14    coordinates: [  0.487110970000000,  0.750000000000000,  0.374318290000000 ]    mass: 85.467800    reduced_to: 14  - symbol: Rb # 15    coordinates: [  0.013223330000000,  0.250000000000000,  0.375687530000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Rb # 16    coordinates: [  0.157358040000000,  0.750000000000000,  0.375154810000000 ]    mass: 85.467800    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.165498230000000,  0.250000000000000,  0.615569440000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.334951830000000,  0.750000000000000,  0.634129450000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 19    coordinates: [  0.834951830000000,  0.750000000000000,  0.865870550000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.665498230000000,  0.250000000000000,  0.884430560000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 21    coordinates: [  0.334501770000000,  0.750000000000000,  0.115569440000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 22    coordinates: [  0.165048170000000,  0.250000000000000,  0.134129450000000 ]    mass: 121.760000    reduced_to: 22  - symbol: Sb # 23    coordinates: [  0.665048170000000,  0.250000000000000,  0.365870550000000 ]    mass: 121.760000    reduced_to: 23  - symbol: Sb # 24    coordinates: [  0.834501770000000,  0.750000000000000,  0.384430560000000 ]    mass: 121.760000    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.400652000000000,  0.527118800000000,  0.626301760000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.099813500000000,  0.027162270000000,  0.623972850000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.809298910000000,  0.750000000000000,  0.625323450000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.099813500000000,  0.472837730000000,  0.623972850000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.400652000000000,  0.972881200000000,  0.626301760000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.900652000000000,  0.527118800000000,  0.873698240000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.309298910000000,  0.750000000000000,  0.874676550000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.599813500000000,  0.472837730000000,  0.876027150000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.599813500000000,  0.027162270000000,  0.876027150000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.900652000000000,  0.972881200000000,  0.873698240000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.099348000000000,  0.027118800000000,  0.126301760000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.099348000000000,  0.472881200000000,  0.126301760000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.400186500000000,  0.972837730000000,  0.123972850000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.400186500000000,  0.527162270000000,  0.123972850000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.690701090000000,  0.250000000000000,  0.125323450000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.599348000000000,  0.027118800000000,  0.373698240000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.599348000000000,  0.472881200000000,  0.373698240000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.900186500000000,  0.527162270000000,  0.376027150000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.900186500000000,  0.972837730000000,  0.376027150000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.190701090000000,  0.250000000000000,  0.374676550000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [    19.090868290000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.171267560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.202103780000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.842641960000000,  0.125000000000000,  0.624845190000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.842641960000000,  0.625000000000000,  0.624845190000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.512889030000000,  0.125000000000000,  0.625681710000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.512889030000000,  0.625000000000000,  0.625681710000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 5    coordinates: [  0.986776670000000,  0.375000000000000,  0.624312470000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.986776670000000,  0.875000000000000,  0.624312470000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 7    coordinates: [  0.656194780000000,  0.375000000000000,  0.625142430000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.656194780000000,  0.875000000000000,  0.625142430000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 9    coordinates: [  0.012889030000000,  0.125000000000000,  0.874318290000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.012889030000000,  0.625000000000000,  0.874318290000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 11    coordinates: [  0.342641960000000,  0.125000000000000,  0.875154810000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.342641960000000,  0.625000000000000,  0.875154810000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 13    coordinates: [  0.156194780000000,  0.375000000000000,  0.874857570000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 14    coordinates: [  0.156194780000000,  0.875000000000000,  0.874857570000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 15    coordinates: [  0.486776670000000,  0.375000000000000,  0.875687530000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Rb # 16    coordinates: [  0.486776670000000,  0.875000000000000,  0.875687530000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Rb # 17    coordinates: [  0.657358040000000,  0.375000000000000,  0.124845190000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.657358040000000,  0.875000000000000,  0.124845190000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 19    coordinates: [  0.843805220000000,  0.125000000000000,  0.125142430000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 20    coordinates: [  0.843805220000000,  0.625000000000000,  0.125142430000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 21    coordinates: [  0.987110970000000,  0.375000000000000,  0.125681710000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 22    coordinates: [  0.987110970000000,  0.875000000000000,  0.125681710000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 23    coordinates: [  0.513223330000000,  0.125000000000000,  0.124312470000000 ]    mass: 85.467800    reduced_to: 23  - symbol: Rb # 24    coordinates: [  0.513223330000000,  0.625000000000000,  0.124312470000000 ]    mass: 85.467800    reduced_to: 23  - symbol: Rb # 25    coordinates: [  0.343805220000000,  0.125000000000000,  0.374857570000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 26    coordinates: [  0.343805220000000,  0.625000000000000,  0.374857570000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 27    coordinates: [  0.487110970000000,  0.375000000000000,  0.374318290000000 ]    mass: 85.467800    reduced_to: 27  - symbol: Rb # 28    coordinates: [  0.487110970000000,  0.875000000000000,  0.374318290000000 ]    mass: 85.467800    reduced_to: 27  - symbol: Rb # 29    coordinates: [  0.013223330000000,  0.125000000000000,  0.375687530000000 ]    mass: 85.467800    reduced_to: 29  - symbol: Rb # 30    coordinates: [  0.013223330000000,  0.625000000000000,  0.375687530000000 ]    mass: 85.467800    reduced_to: 29  - symbol: Rb # 31    coordinates: [  0.157358040000000,  0.375000000000000,  0.375154810000000 ]    mass: 85.467800    reduced_to: 31  - symbol: Rb # 32    coordinates: [  0.157358040000000,  0.875000000000000,  0.375154810000000 ]    mass: 85.467800    reduced_to: 31  - symbol: Sb # 33    coordinates: [  0.165498230000000,  0.125000000000000,  0.615569440000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 34    coordinates: [  0.165498230000000,  0.625000000000000,  0.615569440000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 35    coordinates: [  0.334951830000000,  0.375000000000000,  0.634129450000000 ]    mass: 121.760000    reduced_to: 35  - symbol: Sb # 36    coordinates: [  0.334951830000000,  0.875000000000000,  0.634129450000000 ]    mass: 121.760000    reduced_to: 35  - symbol: Sb # 37    coordinates: [  0.834951830000000,  0.375000000000000,  0.865870550000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 38    coordinates: [  0.834951830000000,  0.875000000000000,  0.865870550000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 39    coordinates: [  0.665498230000000,  0.125000000000000,  0.884430560000000 ]    mass: 121.760000    reduced_to: 39  - symbol: Sb # 40    coordinates: [  0.665498230000000,  0.625000000000000,  0.884430560000000 ]    mass: 121.760000    reduced_to: 39  - symbol: Sb # 41    coordinates: [  0.334501770000000,  0.375000000000000,  0.115569440000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 42    coordinates: [  0.334501770000000,  0.875000000000000,  0.115569440000000 ]    mass: 121.760000    reduced_to: 41  - 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