# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b535f2d-692e-4f29-8ef3-56356d09d2d9/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 Sc(HO)3 / R-3 (148) / materials id 626193](https://mdr.nims.go.jp/datasets/37f907b4-e9a7-4877-b1ff-13c2e640b7d1)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.506103650000005,     3.178950416666663,     2.224222666666664 ] # a  - [    -5.506103649999994,     3.178950426666663,     2.224222666666664 ] # b  - [     0.000000000000006,    -6.357900843333335,     2.224222666666664 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 2    coordinates: [  0.000000000000000,  0.000000000000001,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 3    coordinates: [  0.000000000000000,  0.499999990000003,  1.000000000000000 ]    mass: 44.955912  - symbol: Sc # 4    coordinates: [  0.500000000000000,  0.000000010000000,  0.000000000000000 ]    mass: 44.955912  - symbol: H  # 5    coordinates: [  0.313400120000000,  0.034829050000003,  0.348124180000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.686599880000000,  0.965170960000001,  0.651875830000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.459764170000000,  0.826182060000000,  0.285050010000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.540235830000000,  0.173817940000000,  0.714949980000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.965170970000000,  0.651875810000002,  0.686599880000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.034829030000000,  0.348124180000002,  0.313400120000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.173817940000000,  0.714949990000002,  0.540235830000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.826182060000000,  0.285050020000002,  0.459764180000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.285050020000000,  0.459764170000003,  0.826182060000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.714949980000000,  0.540235820000001,  0.173817940000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.348124180000000,  0.313400130000001,  0.034829030000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.651875820000000,  0.686599860000000,  0.965170970000000 ]    mass: 1.007940  - symbol: O  # 17    coordinates: [  0.315855000000000,  0.165581070000003,  0.483349300000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.684145010000000,  0.834418930000001,  0.516650710000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.327252240000000,  0.829264290000000,  0.159426070000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.672747760000000,  0.170735700000001,  0.840573930000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.834418920000000,  0.516650710000002,  0.684145010000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.165581070000000,  0.483349290000002,  0.315854990000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.170735720000000,  0.840573920000003,  0.672747760000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.829264290000000,  0.159426080000001,  0.327252250000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.159426070000000,  0.327252250000002,  0.829264290000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.840573930000000,  0.672747740000002,  0.170735710000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.483349290000000,  0.315854990000001,  0.165581080000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.516650700000000,  0.684145010000000,  0.834418920000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.090808316015290,     0.052428205715548,     0.149865091444681 ] # a*  - [    -0.090808315920072,     0.052428205715548,     0.149865091444682 ] # b*  - [    -0.000000000095218,    -0.104856411431095,     0.149865091444681 ] # c*unit_cell:  lattice:  - [    11.012207300000000,    -0.000000010000000,     0.000000000000000 ] # a  - [    -5.506103650000000,     9.536851270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.672668000000000 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 3    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 4    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 6    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 7    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 10    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 12    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.414615670000000,  0.550660270000000,  0.898784450000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.252050990000000,  0.782673060000000,  0.434548890000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.269432090000000,  0.905282070000000,  0.190332080000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.397234580000000,  0.428051270000000,  0.143001250000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.197288750000000,  0.081282340000000,  0.767882220000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.469377920000000,  0.252050990000000,  0.565451110000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.364150020000000,  0.269432090000000,  0.809667920000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.302516640000000,  0.063901240000000,  0.523665420000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.428051270000000,  0.030816690000000,  0.856998750000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.238615400000000,  0.302516640000000,  0.476334580000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.116006400000000,  0.197288750000000,  0.232117780000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.550660270000000,  0.136044580000000,  0.101215550000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.081282340000000,  0.883993600000000,  0.232117780000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.918717660000000,  0.116006400000000,  0.767882220000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.936098760000000,  0.238615400000000,  0.523665420000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.063901240000000,  0.761384600000000,  0.476334580000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 29    coordinates: [  0.863955420000000,  0.414615670000000,  0.101215550000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.136044580000000,  0.585384330000000,  0.898784450000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.030816690000000,  0.602765420000000,  0.143001250000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.969183310000000,  0.397234580000000,  0.856998750000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 33    coordinates: [  0.094717930000000,  0.364150020000000,  0.190332080000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 34    coordinates: [  0.905282070000000,  0.635849980000000,  0.809667920000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 35    coordinates: [  0.782673060000000,  0.530622080000000,  0.565451110000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 36    coordinates: [  0.217326940000000,  0.469377920000000,  0.434548890000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 37    coordinates: [  0.747949010000000,  0.217326940000000,  0.565451110000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 38    coordinates: [  0.585384330000000,  0.449339730000000,  0.101215550000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 39    coordinates: [  0.602765420000000,  0.571948730000000,  0.856998750000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 40    coordinates: [  0.730567910000000,  0.094717930000000,  0.809667920000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 41    coordinates: [  0.530622080000000,  0.747949010000000,  0.434548890000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 42    coordinates: [  0.802711250000000,  0.918717660000000,  0.232117780000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 43    coordinates: [  0.697483360000000,  0.936098760000000,  0.476334580000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 44    coordinates: [  0.635849980000000,  0.730567910000000,  0.190332080000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 45    coordinates: [  0.761384600000000,  0.697483360000000,  0.523665420000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 46    coordinates: [  0.571948730000000,  0.969183310000000,  0.143001250000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 47    coordinates: [  0.449339730000000,  0.863955420000000,  0.898784450000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 48    coordinates: [  0.883993600000000,  0.802711250000000,  0.767882220000000 ]    mass: 1.007940    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.327593210000000,  0.504912490000000,  0.988261790000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.339073460000000,  0.828420840000000,  0.345071550000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.221938040000000,  0.945888130000000,  0.105314200000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.444728630000000,  0.387445200000000,  0.228019130000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.156014040000000,  0.994259870000000,  0.678404880000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.510652620000000,  0.339073460000000,  0.654928450000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.276049920000000,  0.221938040000000,  0.894685800000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.390616750000000,  0.111395290000000,  0.438647540000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.387445200000000,  0.942716580000000,  0.771980870000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.279221470000000,  0.390616750000000,  0.561352460000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.161754170000000,  0.156014040000000,  0.321595120000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.504912490000000,  0.177319290000000,  0.011738210000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.994259870000000,  0.838245830000000,  0.321595120000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 62    coordinates: [  0.005740130000000,  0.161754170000000,  0.678404880000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 63    coordinates: [  0.888604710000000,  0.279221470000000,  0.438647540000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 64    coordinates: [  0.111395290000000,  0.720778530000000,  0.561352460000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 65    coordinates: [  0.822680710000000,  0.327593210000000,  0.011738210000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 66    coordinates: [  0.177319290000000,  0.672406790000000,  0.988261790000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 67    coordinates: [  0.942716580000000,  0.555271370000000,  0.228019130000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 68    coordinates: [  0.057283420000000,  0.444728630000000,  0.771980870000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 69    coordinates: [  0.054111870000000,  0.276049920000000,  0.105314200000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 70    coordinates: [  0.945888130000000,  0.723950080000000,  0.894685800000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 71    coordinates: [  0.828420840000000,  0.489347380000000,  0.654928450000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 72    coordinates: [  0.171579160000000,  0.510652620000000,  0.345071550000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 73    coordinates: [  0.660926540000000,  0.171579160000000,  0.654928450000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.672406790000000,  0.495087510000000,  0.011738210000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.555271370000000,  0.612554800000000,  0.771980870000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.778061960000000,  0.054111870000000,  0.894685800000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.489347380000000,  0.660926540000000,  0.345071550000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.843985960000000,  0.005740130000000,  0.321595120000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.609383250000000,  0.888604710000000,  0.561352460000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.723950080000000,  0.778061960000000,  0.105314200000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 81    coordinates: [  0.720778530000000,  0.609383250000000,  0.438647540000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.612554800000000,  0.057283420000000,  0.228019130000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 83    coordinates: [  0.495087510000000,  0.822680710000000,  0.988261790000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 84    coordinates: [  0.838245830000000,  0.843985960000000,  0.678404880000000 ]    mass: 15.999400    reduced_to: 60supercell:  lattice:  - [    11.012207300000000,    -0.000000010000000,     0.000000000000000 ] # a  - [    -5.506103650000000,     9.536851270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.672668000000000 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 3    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 4    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 6    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 7    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 10    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 12    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.414615670000000,  0.550660270000000,  0.898784450000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.252050990000000,  0.782673060000000,  0.434548890000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.269432090000000,  0.905282070000000,  0.190332080000000 ]    mass: 1.007940    reduced_to: 15  - 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