# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a399605b-73e1-4904-ac18-0d1cabeca709/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 NaSm3Ti2(SbO7)2 / P2/c (13) / materials id 40685](https://mdr.nims.go.jp/datasets/4a5301d8-3564-4cd4-a1e3-f35b00f0efc4)

## 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: "P2/c"  number: 13  Hall_symbol: "-P 2yc"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.309391860000000,     0.000000000000000,    -0.000534560000000 ] # a  - [     0.000000000000000,     7.259413570000000,     0.000000000000000 ] # b  - [    -7.244614640000000,     0.000000000000000,    10.303658970000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: O  # 3    coordinates: [  0.556107490000000,  0.946939900000000,  0.367701770000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.129750160000000,  0.254230230000000,  0.128388180000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.179693420000000,  0.730153550000000,  0.178841700000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.170805300000000,  0.953871790000000,  0.371884690000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.829194700000000,  0.953871790000000,  0.128115310000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.556107490000000,  0.053060100000000,  0.867701770000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.574333760000000,  0.448994340000000,  0.877903630000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.577371740000000,  0.250673790000000,  0.077630300000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.129750160000000,  0.745769770000000,  0.628388180000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.422628260000000,  0.749326210000000,  0.922369700000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.179693420000000,  0.269846450000000,  0.678841700000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.170805300000000,  0.046128210000000,  0.871884690000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.443892510000000,  0.946939900000000,  0.132298230000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.176269030000000,  0.456135020000000,  0.877213730000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.823730970000000,  0.456135020000000,  0.622786270000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.829194700000000,  0.046128210000000,  0.628115310000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.574333760000000,  0.551005660000000,  0.377903630000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.820306580000000,  0.269846450000000,  0.821158300000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.870249840000000,  0.745769770000000,  0.871611820000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.422628260000000,  0.250673790000000,  0.422369700000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.577371740000000,  0.749326210000000,  0.577630300000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.443892510000000,  0.053060100000000,  0.632298230000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.425666240000000,  0.448994340000000,  0.622096370000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.176269030000000,  0.543864980000000,  0.377213730000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.823730970000000,  0.543864980000000,  0.122786270000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.820306580000000,  0.730153550000000,  0.321158300000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.870249840000000,  0.254230230000000,  0.371611820000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.425666240000000,  0.551005660000000,  0.122096370000000 ]    mass: 15.999400  - symbol: Sb # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 32    coordinates: [  0.000000000000000,  0.254937940000000,  0.750000000000000 ]    mass: 121.760000  - symbol: Sb # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 34    coordinates: [  0.000000000000000,  0.745062060000000,  0.250000000000000 ]    mass: 121.760000  - symbol: Sm # 35    coordinates: [  0.500000000000000,  0.768300210000000,  0.750000000000000 ]    mass: 150.360000  - symbol: Sm # 36    coordinates: [  0.000000000000000,  0.755486240000000,  0.750000000000000 ]    mass: 150.360000  - symbol: Sm # 37    coordinates: [  0.500000000000000,  0.231699790000000,  0.250000000000000 ]    mass: 150.360000  - symbol: Sm # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 39    coordinates: [  0.000000000000000,  0.244513760000000,  0.250000000000000 ]    mass: 150.360000  - symbol: Sm # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000  - symbol: Ti # 41    coordinates: [  0.500000000000000,  0.737957690000000,  0.250000000000000 ]    mass: 47.867000  - symbol: Ti # 42    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 47.867000  - symbol: Ti # 43    coordinates: [  0.500000000000000,  0.262042310000000,  0.750000000000000 ]    mass: 47.867000  - symbol: Ti # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 47.867000  reciprocal_lattice: # without 2pi  - [     0.136817322510820,     0.000000000000000,     0.096197746892965 ] # a*  - [     0.000000000000000,     0.137752173830206,     0.000000000000000 ] # b*  - [     0.000007098164655,     0.000000000000000,     0.097057892383600 ] # c*unit_cell:  lattice:  - [     7.309391860000000,     0.000000000000000,    -0.000534560000000 ] # a  - [     0.000000000000000,     7.259413570000000,     0.000000000000000 ] # b  - [    -7.244614640000000,     0.000000000000000,    10.303658970000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.556107490000000,  0.946939900000000,  0.367701770000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.129750160000000,  0.254230230000000,  0.128388180000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.179693420000000,  0.730153550000000,  0.178841700000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.170805300000000,  0.953871790000000,  0.371884690000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.829194700000000,  0.953871790000000,  0.128115310000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.556107490000000,  0.053060100000000,  0.867701770000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.574333760000000,  0.448994340000000,  0.877903630000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.577371740000000,  0.250673790000000,  0.077630300000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.129750160000000,  0.745769770000000,  0.628388180000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.422628260000000,  0.749326210000000,  0.922369700000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.179693420000000,  0.269846450000000,  0.678841700000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.170805300000000,  0.046128210000000,  0.871884690000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.443892510000000,  0.946939900000000,  0.132298230000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.176269030000000,  0.456135020000000,  0.877213730000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.823730970000000,  0.456135020000000,  0.622786270000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.829194700000000,  0.046128210000000,  0.628115310000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.574333760000000,  0.551005660000000,  0.377903630000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.820306580000000,  0.269846450000000,  0.821158300000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.870249840000000,  0.745769770000000,  0.871611820000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.422628260000000,  0.250673790000000,  0.422369700000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.577371740000000,  0.749326210000000,  0.577630300000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.443892510000000,  0.053060100000000,  0.632298230000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.425666240000000,  0.448994340000000,  0.622096370000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.176269030000000,  0.543864980000000,  0.377213730000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.823730970000000,  0.543864980000000,  0.122786270000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.820306580000000,  0.730153550000000,  0.321158300000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.870249840000000,  0.254230230000000,  0.371611820000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.425666240000000,  0.551005660000000,  0.122096370000000 ]    mass: 15.999400    reduced_to: 30  - symbol: Sb # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 31  - symbol: Sb # 32    coordinates: [  0.000000000000000,  0.254937940000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 32  - symbol: Sb # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 34    coordinates: [  0.000000000000000,  0.745062060000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 34  - symbol: Sm # 35    coordinates: [  0.500000000000000,  0.768300210000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 35  - symbol: Sm # 36    coordinates: [  0.000000000000000,  0.755486240000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 36  - symbol: Sm # 37    coordinates: [  0.500000000000000,  0.231699790000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 37  - symbol: Sm # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 38  - symbol: Sm # 39    coordinates: [  0.000000000000000,  0.244513760000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 39  - symbol: Sm # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 40  - symbol: Ti # 41    coordinates: [  0.500000000000000,  0.737957690000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 41  - symbol: Ti # 42    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 42  - symbol: Ti # 43    coordinates: [  0.500000000000000,  0.262042310000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 43  - symbol: Ti # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 44supercell:  lattice:  - [     7.309391860000000,     0.000000000000000,    -0.000534560000000 ] # a  - [     0.000000000000000,    14.518827140000001,     0.000000000000000 ] # b  - [    -7.244614640000000,     0.000000000000000,    10.303658970000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.556107490000000,  0.473469950000000,  0.367701770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.556107490000000,  0.973469950000000,  0.367701770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.129750160000000,  0.127115115000000,  0.128388180000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.129750160000000,  0.627115115000000,  0.128388180000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.179693420000000,  0.365076775000000,  0.178841700000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.179693420000000,  0.865076775000000,  0.178841700000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.170805300000000,  0.476935895000000,  0.371884690000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.170805300000000,  0.976935895000000,  0.371884690000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.829194700000000,  0.476935895000000,  0.128115310000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.829194700000000,  0.976935895000000,  0.128115310000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.556107490000000,  0.026530050000000,  0.867701770000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.556107490000000,  0.526530050000000,  0.867701770000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.574333760000000,  0.224497170000000,  0.877903630000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.574333760000000,  0.724497170000000,  0.877903630000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.577371740000000,  0.125336895000000,  0.077630300000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.577371740000000,  0.625336895000000,  0.077630300000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.129750160000000,  0.372884885000000,  0.628388180000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.129750160000000,  0.872884885000000,  0.628388180000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.422628260000000,  0.374663105000000,  0.922369700000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.422628260000000,  0.874663105000000,  0.922369700000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.179693420000000,  0.134923225000000,  0.678841700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.179693420000000,  0.634923225000000,  0.678841700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.170805300000000,  0.023064105000000,  0.871884690000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.170805300000000,  0.523064105000000,  0.871884690000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.443892510000000,  0.473469950000000,  0.132298230000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.443892510000000,  0.973469950000000,  0.132298230000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.176269030000000,  0.228067510000000,  0.877213730000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.176269030000000,  0.728067510000000,  0.877213730000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.823730970000000,  0.228067510000000,  0.622786270000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.823730970000000,  0.728067510000000,  0.622786270000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.829194700000000,  0.023064105000000,  0.628115310000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.829194700000000,  0.523064105000000,  0.628115310000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.574333760000000,  0.275502830000000,  0.377903630000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.574333760000000,  0.775502830000000,  0.377903630000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.820306580000000,  0.134923225000000,  0.821158300000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.820306580000000,  0.634923225000000,  0.821158300000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.870249840000000,  0.372884885000000,  0.871611820000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.870249840000000,  0.872884885000000,  0.871611820000000 ]    mass: 15.999400    reduced_to: 41  - 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