# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/354b6ba6-9b88-49f7-a4cd-c6f7b94cea98/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 UAs2H6O11 / C2/c (15) / materials id 768283](https://mdr.nims.go.jp/datasets/19ba2a61-de22-454c-b067-93fab3d2afeb)

## 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:  - [     6.536594770000000,    -4.438780865000000,     0.039994670000000 ] # a  - [     6.536594770000000,     4.438780865000000,     0.039994670000000 ] # b  - [    -4.966702780000000,     0.000000000000000,     7.315431130000000 ] # c  points:  - symbol: U  # 1    coordinates: [  0.655846280000000,  0.344153720000000,  0.750000000000000 ]    mass: 238.028910  - symbol: U  # 2    coordinates: [  0.344153720000000,  0.655846280000000,  0.250000000000000 ]    mass: 238.028910  - symbol: As # 3    coordinates: [  0.809022420000000,  0.816680120000000,  0.061262470000000 ]    mass: 74.921600  - symbol: As # 4    coordinates: [  0.816680120000000,  0.809022420000000,  0.561262470000000 ]    mass: 74.921600  - symbol: As # 5    coordinates: [  0.183319880000000,  0.190977580000000,  0.438737530000000 ]    mass: 74.921600  - symbol: As # 6    coordinates: [  0.190977580000000,  0.183319880000000,  0.938737530000000 ]    mass: 74.921600  - symbol: H  # 7    coordinates: [  0.337966510000000,  0.686786270000000,  0.669180000000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.998257090000000,  0.797667850000000,  0.408880510000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.313213730000000,  0.662033490000000,  0.830820000000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.636549360000000,  0.842120460000000,  0.227634590000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.157879540000000,  0.363450640000000,  0.272365410000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.202332150000000,  0.001742910000000,  0.091119490000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.797667850000000,  0.998257090000000,  0.908880510000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.842120460000000,  0.636549360000000,  0.727634590000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.363450640000000,  0.157879540000000,  0.772365410000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.686786270000000,  0.337966510000000,  0.169180000000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.001742910000000,  0.202332150000000,  0.591119490000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.662033490000000,  0.313213730000000,  0.330820000000000 ]    mass: 1.007940  - symbol: O  # 19    coordinates: [  0.254303210000000,  0.985908890000000,  0.279977240000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.767634380000000,  0.634879920000000,  0.856083440000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.387962710000000,  0.703122510000000,  0.484019640000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.014091110000000,  0.745696790000000,  0.220022760000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.622097600000000,  0.903203340000000,  0.139629180000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.010122690000000,  0.832946090000000,  0.540270950000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.388154400000000,  0.611845600000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.167053910000000,  0.989877310000000,  0.959729050000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.703122510000000,  0.387962710000000,  0.984019640000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.096796660000000,  0.377902400000000,  0.360370820000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.634879920000000,  0.767634380000000,  0.356083440000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.365120080000000,  0.232365620000000,  0.643916560000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.903203340000000,  0.622097600000000,  0.639629180000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.296877490000000,  0.612037290000000,  0.015980360000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.832946090000000,  0.010122690000000,  0.040270950000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.611845600000000,  0.388154400000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.989877310000000,  0.167053910000000,  0.459729050000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.377902400000000,  0.096796660000000,  0.860370820000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.985908890000000,  0.254303210000000,  0.779977240000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.612037290000000,  0.296877490000000,  0.515980360000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.232365620000000,  0.365120080000000,  0.143916560000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.745696790000000,  0.014091110000000,  0.720022760000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.076175983261193,    -0.112643542271375,     0.051718546878398 ] # a*  - [     0.076175983261193,     0.112643542271375,     0.051718546878398 ] # b*  - [    -0.000832933359174,    -0.000000000000000,     0.136131835550400 ] # c*unit_cell:  lattice:  - [    13.073189540000000,     0.000000000000000,     0.079989340000000 ] # a  - [     0.000000000000000,     8.877561730000000,     0.000000000000000 ] # b  - [    -4.966702780000000,     0.000000000000000,     7.315431130000000 ] # c  points:  - symbol: U  # 1    coordinates: [  0.000000000000000,  0.344153720000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 1  - symbol: U  # 2    coordinates: [  0.500000000000000,  0.155846280000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 2  - symbol: U  # 3    coordinates: [  0.500000000000000,  0.844153720000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 1  - symbol: U  # 4    coordinates: [  0.000000000000000,  0.655846280000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 2  - symbol: As # 5    coordinates: [  0.812851270000000,  0.003828850000000,  0.061262470000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 6    coordinates: [  0.812851270000000,  0.996171150000000,  0.561262470000000 ]    mass: 74.921600    reduced_to: 6  - symbol: As # 7    coordinates: [  0.687148730000000,  0.503828850000000,  0.438737530000000 ]    mass: 74.921600    reduced_to: 7  - symbol: As # 8    coordinates: [  0.687148730000000,  0.496171150000000,  0.938737530000000 ]    mass: 74.921600    reduced_to: 8  - symbol: As # 9    coordinates: [  0.312851270000000,  0.503828850000000,  0.061262470000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 10    coordinates: [  0.312851270000000,  0.496171150000000,  0.561262470000000 ]    mass: 74.921600    reduced_to: 6  - symbol: As # 11    coordinates: [  0.187148730000000,  0.003828850000000,  0.438737530000000 ]    mass: 74.921600    reduced_to: 7  - symbol: As # 12    coordinates: [  0.187148730000000,  0.996171150000000,  0.938737530000000 ]    mass: 74.921600    reduced_to: 8  - symbol: H  # 13    coordinates: [  0.512376390000000,  0.174409880000000,  0.669180000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.397962470000000,  0.399705380000000,  0.408880510000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.987623610000000,  0.674409880000000,  0.830820000000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.739334910000000,  0.102785550000000,  0.227634590000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.260665090000000,  0.102785550000000,  0.272365410000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.602037530000000,  0.399705380000000,  0.091119490000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.897962470000000,  0.100294620000000,  0.908880510000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.239334910000000,  0.397214450000000,  0.727634590000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.760665090000000,  0.397214450000000,  0.772365410000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.512376390000000,  0.825590120000000,  0.169180000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.102037530000000,  0.100294620000000,  0.591119490000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.987623610000000,  0.325590120000000,  0.330820000000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.012376390000000,  0.674409880000000,  0.669180000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.897962470000000,  0.899705380000000,  0.408880510000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.487623610000000,  0.174409880000000,  0.830820000000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.239334910000000,  0.602785550000000,  0.227634590000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 29    coordinates: [  0.760665090000000,  0.602785550000000,  0.272365410000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.102037530000000,  0.899705380000000,  0.091119490000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.397962470000000,  0.600294620000000,  0.908880510000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.739334910000000,  0.897214450000000,  0.727634590000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 33    coordinates: [  0.260665090000000,  0.897214450000000,  0.772365410000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 34    coordinates: [  0.012376390000000,  0.325590120000000,  0.169180000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 35    coordinates: [  0.602037530000000,  0.600294620000000,  0.591119490000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 36    coordinates: [  0.487623610000000,  0.825590120000000,  0.330820000000000 ]    mass: 1.007940    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.620106050000000,  0.365802840000000,  0.279977240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.201257150000000,  0.433622770000000,  0.856083440000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.545542610000000,  0.157579900000000,  0.484019640000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.379893950000000,  0.365802840000000,  0.220022760000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.762650470000000,  0.140552870000000,  0.139629180000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.421534390000000,  0.411411700000000,  0.540270950000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.611845600000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.578465610000000,  0.411411700000000,  0.959729050000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.045542610000000,  0.342420100000000,  0.984019640000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.237349530000000,  0.140552870000000,  0.360370820000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.701257150000000,  0.066377230000000,  0.356083440000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.798742850000000,  0.433622770000000,  0.643916560000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.262650470000000,  0.359447130000000,  0.639629180000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.454457390000000,  0.157579900000000,  0.015980360000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.921534390000000,  0.088588300000000,  0.040270950000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.888154400000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.078465610000000,  0.088588300000000,  0.459729050000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.737349530000000,  0.359447130000000,  0.860370820000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.120106050000000,  0.134197160000000,  0.779977240000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.954457390000000,  0.342420100000000,  0.515980360000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.298742850000000,  0.066377230000000,  0.143916560000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.879893950000000,  0.134197160000000,  0.720022760000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.120106050000000,  0.865802840000000,  0.279977240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 60    coordinates: [  0.701257150000000,  0.933622770000000,  0.856083440000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 61    coordinates: [  0.045542610000000,  0.657579900000000,  0.484019640000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 62    coordinates: [  0.879893950000000,  0.865802840000000,  0.220022760000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 63    coordinates: [  0.262650470000000,  0.640552870000000,  0.139629180000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 64    coordinates: [  0.921534390000000,  0.911411700000000,  0.540270950000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 65    coordinates: [  0.500000000000000,  0.111845600000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 66    coordinates: [  0.078465610000000,  0.911411700000000,  0.959729050000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 67    coordinates: [  0.545542610000000,  0.842420100000000,  0.984019640000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 68    coordinates: [  0.737349530000000,  0.640552870000000,  0.360370820000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 69    coordinates: [  0.201257150000000,  0.566377230000000,  0.356083440000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 70    coordinates: [  0.298742850000000,  0.933622770000000,  0.643916560000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 71    coordinates: [  0.762650470000000,  0.859447130000000,  0.639629180000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 72    coordinates: [  0.954457390000000,  0.657579900000000,  0.015980360000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 73    coordinates: [  0.421534390000000,  0.588588300000000,  0.040270950000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 74    coordinates: [  0.000000000000000,  0.388154400000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 75    coordinates: [  0.578465610000000,  0.588588300000000,  0.459729050000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 76    coordinates: [  0.237349530000000,  0.859447130000000,  0.860370820000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 77    coordinates: [  0.620106050000000,  0.634197160000000,  0.779977240000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 78    coordinates: [  0.454457390000000,  0.842420100000000,  0.515980360000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 79    coordinates: [  0.798742850000000,  0.566377230000000,  0.143916560000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 80    coordinates: [  0.379893950000000,  0.634197160000000,  0.720022760000000 ]    mass: 15.999400    reduced_to: 58supercell:  lattice:  - [    13.073189540000000,     0.000000000000000,     0.079989340000000 ] # a  - [     0.000000000000000,     8.877561730000000,     0.000000000000000 ] # b  - [    -4.966702780000000,     0.000000000000000,     7.315431130000000 ] # c  points:  - symbol: U  # 1    coordinates: [  0.000000000000000,  0.344153720000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 1  - symbol: U  # 2    coordinates: [  0.500000000000000,  0.155846280000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 2  - symbol: U  # 3    coordinates: [  0.500000000000000,  0.844153720000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 1  - symbol: U  # 4    coordinates: [  0.000000000000000,  0.655846280000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 2  - symbol: As # 5    coordinates: [  0.812851270000000,  0.003828850000000,  0.061262470000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 6    coordinates: [  0.812851270000000,  0.996171150000000,  0.561262470000000 ]    mass: 74.921600    reduced_to: 6  - symbol: As # 7    coordinates: [  0.687148730000000,  0.503828850000000,  0.438737530000000 ]    mass: 74.921600    reduced_to: 7  - symbol: As # 8    coordinates: [  0.687148730000000,  0.496171150000000,  0.938737530000000 ]    mass: 74.921600    reduced_to: 8  - 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