# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3858e389-a590-4d15-8143-834189ed6d4c/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 Lu(HO)3 / R-3 (148) / materials id 625468](https://mdr.nims.go.jp/datasets/7a9ea581-8c86-4f08-8813-60dce2c0929a)

## 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:  - [     5.689680460000005,     3.284938549999997,     2.297359893333331 ] # a  - [    -5.689680459999994,     3.284938549999997,     2.297359893333331 ] # b  - [     0.000000000000006,    -6.569877100000004,     2.297359893333331 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.000000000000000,  0.999999990000003,  0.500000000000000 ]    mass: 174.966800  - symbol: Lu # 2    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 174.966800  - symbol: Lu # 3    coordinates: [  0.500000000000000,  0.000000010000000,  0.000000000000000 ]    mass: 174.966800  - symbol: Lu # 4    coordinates: [  0.000000000000000,  0.499999990000003,  1.000000000000000 ]    mass: 174.966800  - symbol: H  # 5    coordinates: [  0.680576350000000,  0.964296950000001,  0.645725320000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.319423650000000,  0.035703070000003,  0.354274680000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.540235650000000,  0.168502290000000,  0.711438370000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.459764360000000,  0.831497720000001,  0.288561630000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.831497710000000,  0.288561630000002,  0.459764360000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.168502290000000,  0.711438360000002,  0.540235640000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.035703040000000,  0.354274690000002,  0.319423650000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.964296960000000,  0.645725300000002,  0.680576350000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.354274680000000,  0.319423670000001,  0.035703040000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.645725320000000,  0.680576320000000,  0.964296960000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.288561630000000,  0.459764360000003,  0.831497700000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.711438370000000,  0.540235640000001,  0.168502290000000 ]    mass: 1.007940  - symbol: O  # 17    coordinates: [  0.680560430000000,  0.838601410000001,  0.517481920000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.319439580000000,  0.161398590000003,  0.482518090000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.668225880000000,  0.166527820000001,  0.833513580000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.331774110000000,  0.833472180000000,  0.166486420000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.833472170000000,  0.166486440000001,  0.331774120000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.166527830000000,  0.833513570000003,  0.668225890000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.161398580000000,  0.482518090000002,  0.319439570000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.838601420000000,  0.517481910000002,  0.680560420000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.482518090000000,  0.319439580000001,  0.161398580000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.517481910000000,  0.680560410000000,  0.838601420000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.166486420000000,  0.331774130000002,  0.833472170000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.833513570000000,  0.668225870000002,  0.166527830000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.087878397304583,     0.050736616265369,     0.145094085737558 ] # a*  - [    -0.087878397304583,     0.050736616265369,     0.145094085737558 ] # b*  - [    -0.000000000000000,    -0.101473232530737,     0.145094085737558 ] # c*unit_cell:  lattice:  - [    11.379360920000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.689680460000000,     9.854815650000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.892079680000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 8    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 11    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.250376810000000,  0.784474220000000,  0.430199540000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.416289850000000,  0.548859120000000,  0.903133800000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.400176880000000,  0.428620400000000,  0.140058770000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.266489790000000,  0.904712940000000,  0.193274570000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.304889810000000,  0.066843540000000,  0.526607900000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.361776860000000,  0.266489790000000,  0.806725430000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.465902580000000,  0.250376810000000,  0.569800460000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.200764090000000,  0.082956520000000,  0.763532870000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.117807550000000,  0.200764090000000,  0.236467130000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.548859120000000,  0.132569240000000,  0.096866200000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.428620400000000,  0.028443530000000,  0.859941230000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.238046270000000,  0.304889810000000,  0.473392100000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.917043480000000,  0.117807550000000,  0.763532870000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.082956520000000,  0.882192450000000,  0.236467130000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.066843540000000,  0.761953730000000,  0.473392100000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.933156460000000,  0.238046270000000,  0.526607900000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 29    coordinates: [  0.971556470000000,  0.400176880000000,  0.859941230000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.028443530000000,  0.599823120000000,  0.140058770000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.132569240000000,  0.583710150000000,  0.903133800000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.867430760000000,  0.416289850000000,  0.096866200000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 33    coordinates: [  0.784474220000000,  0.534097420000000,  0.569800460000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 34    coordinates: [  0.215525780000000,  0.465902580000000,  0.430199540000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 35    coordinates: [  0.095287060000000,  0.361776860000000,  0.193274570000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 36    coordinates: [  0.904712940000000,  0.638223140000000,  0.806725430000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 37    coordinates: [  0.583710150000000,  0.451140880000000,  0.096866200000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 38    coordinates: [  0.749623190000000,  0.215525780000000,  0.569800460000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 39    coordinates: [  0.733510210000000,  0.095287060000000,  0.806725430000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 40    coordinates: [  0.599823120000000,  0.571379600000000,  0.859941230000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 41    coordinates: [  0.638223140000000,  0.733510210000000,  0.193274570000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 42    coordinates: [  0.695110190000000,  0.933156460000000,  0.473392100000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 43    coordinates: [  0.799235910000000,  0.917043480000000,  0.236467130000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 44    coordinates: [  0.534097420000000,  0.749623190000000,  0.430199540000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 45    coordinates: [  0.451140880000000,  0.867430760000000,  0.903133800000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 46    coordinates: [  0.882192450000000,  0.799235910000000,  0.763532870000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 47    coordinates: [  0.761953730000000,  0.695110190000000,  0.526607900000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 48    coordinates: [  0.571379600000000,  0.971556470000000,  0.140058770000000 ]    mass: 1.007940    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.335012510000000,  0.828066000000000,  0.345547920000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.331654160000000,  0.505267330000000,  0.987785420000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.445470120000000,  0.389242180000000,  0.222755760000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.221196540000000,  0.944091150000000,  0.110577570000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.389561260000000,  0.112136790000000,  0.443910910000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.277105400000000,  0.221196540000000,  0.889422430000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.506946500000000,  0.335012510000000,  0.654452080000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.159720170000000,  0.998320830000000,  0.678881250000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.161399340000000,  0.159720170000000,  0.321118750000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.505267330000000,  0.173613160000000,  0.012214580000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.389242180000000,  0.943772070000000,  0.777244240000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.277424480000000,  0.389561260000000,  0.556089090000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.001679170000000,  0.161399340000000,  0.678881250000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 62    coordinates: [  0.998320830000000,  0.838600660000000,  0.321118750000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 63    coordinates: [  0.112136790000000,  0.722575520000000,  0.556089090000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 64    coordinates: [  0.887863210000000,  0.277424480000000,  0.443910910000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 65    coordinates: [  0.056227930000000,  0.445470120000000,  0.777244240000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 66    coordinates: [  0.943772070000000,  0.554529880000000,  0.222755760000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 67    coordinates: [  0.173613160000000,  0.668345840000000,  0.987785420000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 68    coordinates: [  0.826386840000000,  0.331654160000000,  0.012214580000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 69    coordinates: [  0.828066000000000,  0.493053500000000,  0.654452080000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 70    coordinates: [  0.171934000000000,  0.506946500000000,  0.345547920000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 71    coordinates: [  0.055908850000000,  0.277105400000000,  0.110577570000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 72    coordinates: [  0.944091150000000,  0.722894600000000,  0.889422430000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 73    coordinates: [  0.668345840000000,  0.494732670000000,  0.012214580000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.664987490000000,  0.171934000000000,  0.654452080000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.778803460000000,  0.055908850000000,  0.889422430000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.554529880000000,  0.610757820000000,  0.777244240000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.722894600000000,  0.778803460000000,  0.110577570000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.610438740000000,  0.887863210000000,  0.556089090000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.840279830000000,  0.001679170000000,  0.321118750000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.493053500000000,  0.664987490000000,  0.345547920000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 81    coordinates: [  0.494732670000000,  0.826386840000000,  0.987785420000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.838600660000000,  0.840279830000000,  0.678881250000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 83    coordinates: [  0.722575520000000,  0.610438740000000,  0.443910910000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 84    coordinates: [  0.610757820000000,  0.056227930000000,  0.222755760000000 ]    mass: 15.999400    reduced_to: 60supercell:  lattice:  - [    11.379360920000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.689680460000000,     9.854815650000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.892079680000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 8    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 11    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.250376810000000,  0.784474220000000,  0.430199540000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.416289850000000,  0.548859120000000,  0.903133800000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.400176880000000,  0.428620400000000,  0.140058770000000 ]    mass: 1.007940    reduced_to: 15  - 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