# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/66870290-fe74-4c01-9127-6af80f94314f/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 Tm2Sb2O7 / P3_121 (152) / materials id 777990](https://mdr.nims.go.jp/datasets/06907542-6d5d-47f1-9b21-920e1c91e6dc)

## 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: "P3_121"  number: 152  Hall_symbol: "P 31 2\""supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.395935650000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.697967820000000,     6.405068160000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.157180260000001 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.000000000000000,  0.835421930000000,  0.666666670000000 ]    mass: 168.934210  - symbol: Tm # 2    coordinates: [  0.000000000000000,  0.834585660000000,  0.166666670000000 ]    mass: 168.934210  - symbol: Tm # 3    coordinates: [  0.178486020000000,  0.682869740000000,  0.011756180000000 ]    mass: 168.934210  - symbol: Tm # 4    coordinates: [  0.164578070000000,  0.164578070000000,  0.000000000000000 ]    mass: 168.934210  - symbol: Tm # 5    coordinates: [  0.504383710000000,  0.821513980000000,  0.678422850000000 ]    mass: 168.934210  - symbol: Tm # 6    coordinates: [  0.165414340000000,  0.165414340000000,  0.500000000000000 ]    mass: 168.934210  - symbol: Tm # 7    coordinates: [  0.317130260000000,  0.495616290000000,  0.345089510000000 ]    mass: 168.934210  - symbol: Tm # 8    coordinates: [  0.495616290000000,  0.317130260000000,  0.654910490000000 ]    mass: 168.934210  - symbol: Tm # 9    coordinates: [  0.682869740000000,  0.178486020000000,  0.988243820000000 ]    mass: 168.934210  - symbol: Tm # 10    coordinates: [  0.821513980000000,  0.504383710000000,  0.321577150000000 ]    mass: 168.934210  - symbol: Tm # 11    coordinates: [  0.834585660000000,  0.000000000000000,  0.833333330000000 ]    mass: 168.934210  - symbol: Tm # 12    coordinates: [  0.835421930000000,  0.000000000000000,  0.333333330000000 ]    mass: 168.934210  - symbol: Sb # 13    coordinates: [  0.000000000000000,  0.325489800000000,  0.166666670000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.000000000000000,  0.308820270000000,  0.666666670000000 ]    mass: 121.760000  - symbol: Sb # 15    coordinates: [  0.167081110000000,  0.667707650000000,  0.500959820000000 ]    mass: 121.760000  - symbol: Sb # 16    coordinates: [  0.500626530000000,  0.832918890000000,  0.167626490000000 ]    mass: 121.760000  - symbol: Sb # 17    coordinates: [  0.332292350000000,  0.499373470000000,  0.834293160000000 ]    mass: 121.760000  - symbol: Sb # 18    coordinates: [  0.308820270000000,  0.000000000000000,  0.333333330000000 ]    mass: 121.760000  - symbol: Sb # 19    coordinates: [  0.674510200000000,  0.674510200000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 20    coordinates: [  0.325489800000000,  0.000000000000000,  0.833333330000000 ]    mass: 121.760000  - symbol: Sb # 21    coordinates: [  0.691179730000000,  0.691179730000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 22    coordinates: [  0.499373470000000,  0.332292350000000,  0.165706840000000 ]    mass: 121.760000  - symbol: Sb # 23    coordinates: [  0.667707650000000,  0.167081110000000,  0.499040180000000 ]    mass: 121.760000  - symbol: Sb # 24    coordinates: [  0.832918890000000,  0.500626530000000,  0.832373510000000 ]    mass: 121.760000  - symbol: O  # 25    coordinates: [  0.018321950000000,  0.852713690000000,  0.284233000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.989306180000000,  0.802933540000000,  0.803178410000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.105098060000000,  0.655062680000000,  0.393019370000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.052597260000000,  0.439086270000000,  0.803809130000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.326096430000000,  0.992614970000000,  0.957060900000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.237660610000000,  0.693430630000000,  0.606590120000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.007385030000000,  0.333481460000000,  0.290394230000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.198620680000000,  0.684780590000000,  0.138087140000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.386489010000000,  0.947402740000000,  0.470475800000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.455770010000000,  0.762339390000000,  0.273256790000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.486159910000000,  0.801379320000000,  0.804753810000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.344937320000000,  0.450035390000000,  0.726352710000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.147286310000000,  0.165608260000000,  0.617566330000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.315219410000000,  0.513840090000000,  0.471420470000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.197066460000000,  0.186372620000000,  0.136511750000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.165608260000000,  0.147286310000000,  0.382433670000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.306569370000000,  0.544229990000000,  0.939923450000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.186372620000000,  0.197066460000000,  0.863488250000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.549964610000000,  0.894901940000000,  0.059686040000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.560913730000000,  0.613510990000000,  0.137142470000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.813627380000000,  0.010693820000000,  0.469845080000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.666518540000000,  0.673903570000000,  0.623727560000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.450035390000000,  0.344937320000000,  0.273647290000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.613510990000000,  0.560913730000000,  0.862857530000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.333481460000000,  0.007385030000000,  0.709605770000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.834391740000000,  0.981678050000000,  0.950899660000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.544229990000000,  0.306569370000000,  0.060076550000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.673903570000000,  0.666518540000000,  0.376272440000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.513840090000000,  0.315219410000000,  0.528579530000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.439086270000000,  0.052597260000000,  0.196190870000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.693430630000000,  0.237660610000000,  0.393409880000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.684780590000000,  0.198620680000000,  0.861912860000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.894901940000000,  0.549964610000000,  0.940313960000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.981678050000000,  0.834391740000000,  0.049100340000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.801379320000000,  0.486159910000000,  0.195246190000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.010693820000000,  0.813627380000000,  0.530154920000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.762339390000000,  0.455770010000000,  0.726743210000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.655062680000000,  0.105098060000000,  0.606980630000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.947402740000000,  0.386489010000000,  0.529524200000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.802933540000000,  0.989306180000000,  0.196821590000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.992614970000000,  0.326096430000000,  0.042939100000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.852713690000000,  0.018321950000000,  0.715767000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.135209397069321,     0.078063181660810,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.156126363532718,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.055074630844690 ] # c*unit_cell:  lattice:  - [     7.395935650000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.697967820000000,     6.405068160000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.157180260000001 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.000000000000000,  0.835421930000000,  0.666666670000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.000000000000000,  0.834585660000000,  0.166666670000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Tm # 3    coordinates: [  0.178486020000000,  0.682869740000000,  0.011756180000000 ]    mass: 168.934210    reduced_to: 3  - symbol: Tm # 4    coordinates: [  0.164578070000000,  0.164578070000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 4  - symbol: Tm # 5    coordinates: [  0.504383710000000,  0.821513980000000,  0.678422850000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 6    coordinates: [  0.165414340000000,  0.165414340000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 6  - symbol: Tm # 7    coordinates: [  0.317130260000000,  0.495616290000000,  0.345089510000000 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 8    coordinates: [  0.495616290000000,  0.317130260000000,  0.654910490000000 ]    mass: 168.934210    reduced_to: 8  - symbol: Tm # 9    coordinates: [  0.682869740000000,  0.178486020000000,  0.988243820000000 ]    mass: 168.934210    reduced_to: 9  - symbol: Tm # 10    coordinates: [  0.821513980000000,  0.504383710000000,  0.321577150000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 11    coordinates: [  0.834585660000000,  0.000000000000000,  0.833333330000000 ]    mass: 168.934210    reduced_to: 11  - symbol: Tm # 12    coordinates: [  0.835421930000000,  0.000000000000000,  0.333333330000000 ]    mass: 168.934210    reduced_to: 12  - symbol: Sb # 13    coordinates: [  0.000000000000000,  0.325489800000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.000000000000000,  0.308820270000000,  0.666666670000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.167081110000000,  0.667707650000000,  0.500959820000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.500626530000000,  0.832918890000000,  0.167626490000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.332292350000000,  0.499373470000000,  0.834293160000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.308820270000000,  0.000000000000000,  0.333333330000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 19    coordinates: [  0.674510200000000,  0.674510200000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.325489800000000,  0.000000000000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 21    coordinates: [  0.691179730000000,  0.691179730000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 22    coordinates: [  0.499373470000000,  0.332292350000000,  0.165706840000000 ]    mass: 121.760000    reduced_to: 22  - symbol: Sb # 23    coordinates: [  0.667707650000000,  0.167081110000000,  0.499040180000000 ]    mass: 121.760000    reduced_to: 23  - symbol: Sb # 24    coordinates: [  0.832918890000000,  0.500626530000000,  0.832373510000000 ]    mass: 121.760000    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.018321950000000,  0.852713690000000,  0.284233000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.989306180000000,  0.802933540000000,  0.803178410000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.105098060000000,  0.655062680000000,  0.393019370000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.052597260000000,  0.439086270000000,  0.803809130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.326096430000000,  0.992614970000000,  0.957060900000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.237660610000000,  0.693430630000000,  0.606590120000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.007385030000000,  0.333481460000000,  0.290394230000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.198620680000000,  0.684780590000000,  0.138087140000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.386489010000000,  0.947402740000000,  0.470475800000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.455770010000000,  0.762339390000000,  0.273256790000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.486159910000000,  0.801379320000000,  0.804753810000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.344937320000000,  0.450035390000000,  0.726352710000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.147286310000000,  0.165608260000000,  0.617566330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.315219410000000,  0.513840090000000,  0.471420470000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.197066460000000,  0.186372620000000,  0.136511750000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.165608260000000,  0.147286310000000,  0.382433670000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.306569370000000,  0.544229990000000,  0.939923450000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.186372620000000,  0.197066460000000,  0.863488250000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.549964610000000,  0.894901940000000,  0.059686040000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.560913730000000,  0.613510990000000,  0.137142470000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.813627380000000,  0.010693820000000,  0.469845080000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.666518540000000,  0.673903570000000,  0.623727560000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.450035390000000,  0.344937320000000,  0.273647290000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.613510990000000,  0.560913730000000,  0.862857530000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.333481460000000,  0.007385030000000,  0.709605770000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.834391740000000,  0.981678050000000,  0.950899660000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.544229990000000,  0.306569370000000,  0.060076550000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.673903570000000,  0.666518540000000,  0.376272440000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.513840090000000,  0.315219410000000,  0.528579530000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.439086270000000,  0.052597260000000,  0.196190870000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.693430630000000,  0.237660610000000,  0.393409880000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.684780590000000,  0.198620680000000,  0.861912860000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.894901940000000,  0.549964610000000,  0.940313960000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.981678050000000,  0.834391740000000,  0.049100340000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.801379320000000,  0.486159910000000,  0.195246190000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.010693820000000,  0.813627380000000,  0.530154920000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.762339390000000,  0.455770010000000,  0.726743210000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.655062680000000,  0.105098060000000,  0.606980630000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.947402740000000,  0.386489010000000,  0.529524200000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.802933540000000,  0.989306180000000,  0.196821590000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.992614970000000,  0.326096430000000,  0.042939100000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.852713690000000,  0.018321950000000,  0.715767000000000 ]    mass: 15.999400    reduced_to: 66supercell:  lattice:  - [     7.395935650000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.697967820000000,     6.405068160000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.157180260000001 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.000000000000000,  0.835421930000000,  0.666666670000000 ]    mass: 168.934210    reduced_to: 1  - 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