# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0f816f23-bba3-4c59-820e-f6f23a03cd33/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 Sm3Y5O12 / I2_12_12_1 (24) / materials id 867607](https://mdr.nims.go.jp/datasets/1b0380dd-3295-42a2-9d89-11a2a8c5a984)

## 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: "I2_12_12_1"  number: 24  Hall_symbol: "I 2b 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.331456515000000,     5.330175845000000,     5.334989230000000 ] # a  - [     5.331456515000000,    -5.330175845000000,     5.334989230000000 ] # b  - [     5.331456515000000,     5.330175845000000,    -5.334989230000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.003096000000000,  0.003959510000000,  0.002355050000000 ]    mass: 150.360000  - symbol: Sm # 2    coordinates: [  0.501604460000000,  0.000740950000000,  0.497644950000000 ]    mass: 150.360000  - symbol: Sm # 3    coordinates: [  0.496904000000000,  0.499259050000000,  0.000863510000000 ]    mass: 150.360000  - symbol: Sm # 4    coordinates: [  0.998395540000000,  0.496040490000000,  0.499136490000000 ]    mass: 150.360000  - symbol: Sm # 5    coordinates: [  0.469492900000000,  0.719492900000000,  0.750000000000000 ]    mass: 150.360000  - symbol: Sm # 6    coordinates: [  0.030507100000000,  0.780507100000000,  0.250000000000000 ]    mass: 150.360000  - symbol: Y  # 7    coordinates: [  0.968472810000000,  0.218472810000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 8    coordinates: [  0.719046800000000,  0.750000000000000,  0.469046800000000 ]    mass: 88.905850  - symbol: Y  # 9    coordinates: [  0.780953200000000,  0.250000000000000,  0.030953200000000 ]    mass: 88.905850  - symbol: Y  # 10    coordinates: [  0.250000000000000,  0.032380710000000,  0.782380710000000 ]    mass: 88.905850  - symbol: Y  # 11    coordinates: [  0.250000000000000,  0.529991560000000,  0.279991560000000 ]    mass: 88.905850  - symbol: Y  # 12    coordinates: [  0.531527190000000,  0.281527190000000,  0.250000000000000 ]    mass: 88.905850  - symbol: Y  # 13    coordinates: [  0.750000000000000,  0.467619290000000,  0.717619290000000 ]    mass: 88.905850  - symbol: Y  # 14    coordinates: [  0.750000000000000,  0.970008440000000,  0.220008440000000 ]    mass: 88.905850  - symbol: Y  # 15    coordinates: [  0.282758600000000,  0.250000000000000,  0.532758600000000 ]    mass: 88.905850  - symbol: Y  # 16    coordinates: [  0.217241400000000,  0.750000000000000,  0.967241400000000 ]    mass: 88.905850  - symbol: O  # 17    coordinates: [  0.457524000000000,  0.486029370000000,  0.232399730000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.042476000000000,  0.274875730000000,  0.028505370000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.029558920000000,  0.045260700000000,  0.275777500000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.731770980000000,  0.243626990000000,  0.773122150000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.230516800000000,  0.454739300000000,  0.484298220000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.529495160000000,  0.256373010000000,  0.988143990000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.753629640000000,  0.225124270000000,  0.267600270000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.746370360000000,  0.013970630000000,  0.471494630000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.987297150000000,  0.524250360000000,  0.256114590000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.512702850000000,  0.768817440000000,  0.536953210000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.225174190000000,  0.267656210000000,  0.755486280000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.274825810000000,  0.030312090000000,  0.042482020000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.731864230000000,  0.975749640000000,  0.963046790000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.012169930000000,  0.469687910000000,  0.744513720000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.768135770000000,  0.731182560000000,  0.243885410000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.487830070000000,  0.232343790000000,  0.457517980000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.262085660000000,  0.992000660000000,  0.534379000000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.237914340000000,  0.772293340000000,  0.729915000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.470441080000000,  0.746218580000000,  0.015701780000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.768229020000000,  0.541351170000000,  0.511856010000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.269483200000000,  0.753781420000000,  0.224222500000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.970504840000000,  0.958648830000000,  0.726877850000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.957621660000000,  0.727706660000000,  0.965621000000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.542378340000000,  0.507999340000000,  0.770085000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.093805535603301,     0.093720901475934 ] # a*  - [     0.093783002560980,     0.000000000000000,     0.093720901475934 ] # b*  - [     0.093783002560980,     0.093805535603301,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.662913030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.660351690000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.669978459999999 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.001609280000000,  0.000745770000000,  0.002350230000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.498390720000000,  0.999254230000000,  0.502350230000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.001609280000000,  0.999254230000000,  0.497649770000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.498390720000000,  0.000745770000000,  0.997649770000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.500000000000000,  0.250000000000000,  0.219492900000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.000000000000000,  0.250000000000000,  0.780507100000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Sm # 7    coordinates: [  0.501609280000000,  0.500745770000000,  0.502350230000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 8    coordinates: [  0.998390720000000,  0.499254230000000,  0.002350230000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 9    coordinates: [  0.501609280000000,  0.499254230000000,  0.997649770000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 10    coordinates: [  0.998390720000000,  0.500745770000000,  0.497649770000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.719492900000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.280507100000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Y  # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.218472810000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.250000000000000,  0.219046800000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 14  - symbol: Y  # 15    coordinates: [  0.250000000000000,  0.780953200000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 15  - symbol: Y  # 16    coordinates: [  0.282380710000000,  0.500000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 16  - symbol: Y  # 17    coordinates: [  0.279991560000000,  0.000000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 18    coordinates: [  0.500000000000000,  0.750000000000000,  0.781527190000000 ]    mass: 88.905850    reduced_to: 18  - symbol: Y  # 19    coordinates: [  0.717619290000000,  0.000000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 20    coordinates: [  0.720008440000000,  0.500000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 20  - symbol: Y  # 21    coordinates: [  0.750000000000000,  0.782758600000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 22    coordinates: [  0.750000000000000,  0.217241400000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 22  - symbol: Y  # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.718472810000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 24    coordinates: [  0.750000000000000,  0.719046800000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 14  - symbol: Y  # 25    coordinates: [  0.750000000000000,  0.280953200000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 15  - symbol: Y  # 26    coordinates: [  0.782380710000000,  0.000000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 16  - symbol: Y  # 27    coordinates: [  0.779991560000000,  0.500000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 28    coordinates: [  0.000000000000000,  0.250000000000000,  0.281527190000000 ]    mass: 88.905850    reduced_to: 18  - symbol: Y  # 29    coordinates: [  0.217619290000000,  0.500000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 30    coordinates: [  0.220008440000000,  0.000000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 20  - symbol: Y  # 31    coordinates: [  0.250000000000000,  0.282758600000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 32    coordinates: [  0.250000000000000,  0.717241400000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 22  - symbol: O  # 33    coordinates: [  0.130452550000000,  0.101947180000000,  0.355576820000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.130452550000000,  0.898052820000000,  0.144423180000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.145739640000000,  0.130037860000000,  0.899521060000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.142489080000000,  0.630633070000000,  0.101137910000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.354260360000000,  0.130037860000000,  0.100478940000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.357510920000000,  0.630633070000000,  0.898862090000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.369547450000000,  0.898052820000000,  0.855576820000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.369547450000000,  0.101947180000000,  0.644423180000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.396533900000000,  0.859580690000000,  0.127716460000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.396533900000000,  0.140419310000000,  0.372283540000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.398984150000000,  0.356502130000000,  0.868672060000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.398984150000000,  0.643497870000000,  0.631327940000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.603466100000000,  0.359580690000000,  0.372283540000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.601015850000000,  0.143497870000000,  0.868672060000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.603466100000000,  0.640419310000000,  0.127716460000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.601015850000000,  0.856502130000000,  0.631327940000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.632147000000000,  0.902232000000000,  0.359853660000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.632147000000000,  0.097768000000000,  0.140146340000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.645739640000000,  0.369962140000000,  0.100478940000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.642489080000000,  0.869366930000000,  0.898862090000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.854260360000000,  0.369962140000000,  0.899521060000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.857510920000000,  0.869366930000000,  0.101137910000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.867853000000000,  0.097768000000000,  0.859853660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.867853000000000,  0.902232000000000,  0.640146340000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.630452550000000,  0.601947180000000,  0.855576820000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.630452550000000,  0.398052820000000,  0.644423180000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.645739640000000,  0.630037860000000,  0.399521060000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.642489080000000,  0.130633070000000,  0.601137910000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.854260360000000,  0.630037860000000,  0.600478940000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.857510920000000,  0.130633070000000,  0.398862090000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.869547450000000,  0.398052820000000,  0.355576820000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.869547450000000,  0.601947180000000,  0.144423180000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.896533900000000,  0.359580690000000,  0.627716460000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.896533900000000,  0.640419310000000,  0.872283540000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.898984150000000,  0.856502130000000,  0.368672060000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.898984150000000,  0.143497870000000,  0.131327940000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.103466100000000,  0.859580690000000,  0.872283540000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.101015850000000,  0.643497870000000,  0.368672060000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.103466100000000,  0.140419310000000,  0.627716460000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.101015850000000,  0.356502130000000,  0.131327940000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.132147000000000,  0.402232000000000,  0.859853660000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.132147000000000,  0.597768000000000,  0.640146340000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.145739640000000,  0.869962140000000,  0.600478940000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.142489080000000,  0.369366930000000,  0.398862090000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.354260360000000,  0.869962140000000,  0.399521060000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.357510920000000,  0.369366930000000,  0.601137910000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.367853000000000,  0.597768000000000,  0.359853660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.367853000000000,  0.402232000000000,  0.140146340000000 ]    mass: 15.999400    reduced_to: 56supercell:  lattice:  - [    10.662913030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.660351690000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.669978459999999 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.001609280000000,  0.000745770000000,  0.002350230000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.498390720000000,  0.999254230000000,  0.502350230000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.001609280000000,  0.999254230000000,  0.497649770000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.498390720000000,  0.000745770000000,  0.997649770000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.500000000000000,  0.250000000000000,  0.219492900000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.000000000000000,  0.250000000000000,  0.780507100000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Sm # 7    coordinates: [  0.501609280000000,  0.500745770000000,  0.502350230000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 8    coordinates: [  0.998390720000000,  0.499254230000000,  0.002350230000000 ]    mass: 150.360000    reduced_to: 2  - 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