# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1d63e78-fbaf-4674-bde2-b0fd05545f16/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 CaSn4(PO4)6 / R-3 (148) / materials id 984716](https://mdr.nims.go.jp/datasets/5af74c48-8f96-449c-86ea-6b776676c496)

## 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:  - [     4.208366303333337,     2.429701433333331,     7.602014619999991 ] # a  - [    -4.208366316666662,     2.429701403333331,     7.602014619999991 ] # b  - [     0.000000013333338,    -4.859402836666669,     7.602014619999991 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Sn # 2    coordinates: [  0.648068900000000,  0.648068910000001,  0.648068900000000 ]    mass: 118.710000  - symbol: Sn # 3    coordinates: [  0.351931090000000,  0.351931100000000,  0.351931090000000 ]    mass: 118.710000  - symbol: Sn # 4    coordinates: [  0.852791660000000,  0.852791650000000,  0.852791660000000 ]    mass: 118.710000  - symbol: Sn # 5    coordinates: [  0.147208350000000,  0.147208350000000,  0.147208350000000 ]    mass: 118.710000  - symbol: P  # 6    coordinates: [  0.247669920000000,  0.964414670000001,  0.542956610000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.964414680000000,  0.542956600000001,  0.247669920000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.542956610000000,  0.247669910000001,  0.964414680000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.752330080000000,  0.035585320000000,  0.457043390000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.035585320000000,  0.457043390000000,  0.752330080000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.457043390000000,  0.752330080000000,  0.035585320000000 ]    mass: 30.973762  - symbol: O  # 12    coordinates: [  0.191875350000000,  0.988115680000000,  0.396993240000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.988115680000000,  0.396993240000000,  0.191875350000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.396993240000000,  0.191875350000001,  0.988115680000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.808124650000000,  0.011884330000000,  0.603006770000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.011884330000000,  0.603006770000000,  0.808124650000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.603006770000000,  0.808124650000000,  0.011884330000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.214328500000000,  0.158167410000001,  0.530872400000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.158167410000000,  0.530872400000001,  0.214328500000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.530872400000000,  0.214328500000001,  0.158167410000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.785671490000000,  0.841832590000000,  0.469127600000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.841832590000000,  0.469127600000000,  0.785671490000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.469127600000000,  0.785671490000000,  0.841832590000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.455476260000000,  0.823357800000001,  0.514235740000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.823357790000000,  0.514235750000001,  0.455476260000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.514235740000000,  0.455476270000001,  0.823357790000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.544523740000000,  0.176642190000000,  0.485764260000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.176642210000000,  0.485764240000000,  0.544523740000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.485764260000000,  0.544523720000000,  0.176642210000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.109529610000000,  0.884111210000001,  0.751250690000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.884111220000000,  0.751250680000001,  0.109529610000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.751250690000000,  0.109529600000001,  0.884111220000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.890470390000000,  0.115888790000000,  0.248749300000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.115888780000000,  0.248749310000000,  0.890470390000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.248749300000000,  0.890470400000000,  0.115888780000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.118810949936311,     0.068595534497019,     0.043848025818889 ] # a*  - [    -0.118810950425305,     0.068595533845027,     0.043848025818889 ] # b*  - [     0.000000000488994,    -0.137191068342046,     0.043848025818889 ] # c*unit_cell:  lattice:  - [     8.416732619999999,     0.000000030000000,     0.000000000000000 ] # a  - [    -4.208366330000000,     7.289104240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.806043859999999 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Sn # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.314735570000000 ]    mass: 118.710000    reduced_to: 4  - symbol: Sn # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.018597760000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.186124990000000 ]    mass: 118.710000    reduced_to: 6  - symbol: Sn # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.147208350000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.648068910000000 ]    mass: 118.710000    reduced_to: 4  - symbol: Sn # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.351931090000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.519458320000000 ]    mass: 118.710000    reduced_to: 6  - symbol: Sn # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.480541680000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.981402240000000 ]    mass: 118.710000    reduced_to: 4  - symbol: Sn # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.685264430000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.852791650000000 ]    mass: 118.710000    reduced_to: 6  - symbol: Sn # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.813875010000000 ]    mass: 118.710000    reduced_to: 7  - symbol: P  # 16    coordinates: [  0.995989520000000,  0.708723790000000,  0.251680400000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.712734280000000,  0.004010480000000,  0.251680400000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.291276210000000,  0.287265720000000,  0.251680400000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.670677150000000,  0.624609540000000,  0.081652930000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.953932390000000,  0.329322850000000,  0.081652930000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.375390460000000,  0.046067610000000,  0.081652930000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.662656180000000,  0.042057130000000,  0.585013730000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 23    coordinates: [  0.379400940000000,  0.337343820000000,  0.585013730000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 24    coordinates: [  0.957942870000000,  0.620599060000000,  0.585013730000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 25    coordinates: [  0.337343820000000,  0.957942870000000,  0.414986270000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 26    coordinates: [  0.620599060000000,  0.662656180000000,  0.414986270000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 27    coordinates: [  0.042057130000000,  0.379400940000000,  0.414986270000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 28    coordinates: [  0.329322850000000,  0.375390460000000,  0.918347070000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 29    coordinates: [  0.046067610000000,  0.670677150000000,  0.918347070000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 30    coordinates: [  0.624609540000000,  0.953932390000000,  0.918347070000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 31    coordinates: [  0.004010480000000,  0.291276210000000,  0.748319600000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 32    coordinates: [  0.287265720000000,  0.995989520000000,  0.748319600000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 33    coordinates: [  0.708723790000000,  0.712734280000000,  0.748319600000000 ]    mass: 30.973762    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.999547260000000,  0.795334850000000,  0.192328090000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.795787590000000,  0.000452740000000,  0.192328090000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.204665150000000,  0.204212410000000,  0.192328090000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.667119400000000,  0.537998480000000,  0.141005250000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.870879080000000,  0.332880600000000,  0.141005250000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.462001520000000,  0.129120920000000,  0.141005250000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.913205730000000,  0.770250370000000,  0.301122770000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.857044640000000,  0.086794270000000,  0.301122770000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.229749630000000,  0.142955360000000,  0.301122770000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.753460930000000,  0.563082960000000,  0.032210560000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.809622030000000,  0.246539070000000,  0.032210560000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.436917040000000,  0.190377970000000,  0.032210560000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.191119660000000,  0.750120860000000,  0.264356600000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.559001190000000,  0.808880340000000,  0.264356600000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.249879140000000,  0.440998810000000,  0.264356600000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.475547010000000,  0.583212470000000,  0.068976730000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.107665480000000,  0.524452990000000,  0.068976730000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.416787530000000,  0.892334520000000,  0.068976730000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.861232440000000,  0.497046480000000,  0.248297170000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.635814050000000,  0.138767560000000,  0.248297170000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.502953520000000,  0.364185950000000,  0.248297170000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.805434230000000,  0.836286860000000,  0.085036160000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.030852620000000,  0.194565770000000,  0.085036160000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.163713140000000,  0.969147380000000,  0.085036160000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.666213930000000,  0.128668180000000,  0.525661420000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.462454250000000,  0.333786070000000,  0.525661420000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.871331820000000,  0.537545750000000,  0.525661420000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.333786070000000,  0.871331820000000,  0.474338580000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.537545750000000,  0.666213930000000,  0.474338580000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.128668180000000,  0.462454250000000,  0.474338580000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.579872400000000,  0.103583710000000,  0.634456100000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.523711300000000,  0.420127600000000,  0.634456100000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.896416290000000,  0.476288700000000,  0.634456100000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.420127600000000,  0.896416290000000,  0.365543900000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.476288700000000,  0.579872400000000,  0.365543900000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.103583710000000,  0.523711300000000,  0.365543900000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.857786320000000,  0.083454190000000,  0.597689930000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.225667860000000,  0.142213680000000,  0.597689930000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.916545810000000,  0.774332140000000,  0.597689930000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.142213680000000,  0.916545810000000,  0.402310070000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.774332140000000,  0.857786320000000,  0.402310070000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.083454190000000,  0.225667860000000,  0.402310070000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.527899100000000,  0.830379810000000,  0.581630510000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.302480720000000,  0.472100900000000,  0.581630510000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.169620190000000,  0.697519280000000,  0.581630510000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.472100900000000,  0.169620190000000,  0.418369490000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.697519280000000,  0.527899100000000,  0.418369490000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 81    coordinates: [  0.830379810000000,  0.302480720000000,  0.418369490000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.332880600000000,  0.462001520000000,  0.858994750000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 83    coordinates: [  0.129120920000000,  0.667119400000000,  0.858994750000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 84    coordinates: [  0.537998480000000,  0.870879080000000,  0.858994750000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 85    coordinates: [  0.000452740000000,  0.204665150000000,  0.807671910000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 86    coordinates: [  0.204212410000000,  0.999547260000000,  0.807671910000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 87    coordinates: [  0.795334850000000,  0.795787590000000,  0.807671910000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 88    coordinates: [  0.246539070000000,  0.436917040000000,  0.967789440000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 89    coordinates: [  0.190377970000000,  0.753460930000000,  0.967789440000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 90    coordinates: [  0.563082960000000,  0.809622030000000,  0.967789440000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 91    coordinates: [  0.086794270000000,  0.229749630000000,  0.698877230000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 92    coordinates: [  0.142955360000000,  0.913205730000000,  0.698877230000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 93    coordinates: [  0.770250370000000,  0.857044640000000,  0.698877230000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 94    coordinates: [  0.524452990000000,  0.416787530000000,  0.931023270000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 95    coordinates: [  0.892334520000000,  0.475547010000000,  0.931023270000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 96    coordinates: [  0.583212470000000,  0.107665480000000,  0.931023270000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 97    coordinates: [  0.808880340000000,  0.249879140000000,  0.735643400000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 98    coordinates: [  0.440998810000000,  0.191119660000000,  0.735643400000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 99    coordinates: [  0.750120860000000,  0.559001190000000,  0.735643400000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 100    coordinates: [  0.194565770000000,  0.163713140000000,  0.914963840000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 101    coordinates: [  0.969147380000000,  0.805434230000000,  0.914963840000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 102    coordinates: [  0.836286860000000,  0.030852620000000,  0.914963840000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 103    coordinates: [  0.138767560000000,  0.502953520000000,  0.751702830000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 104    coordinates: [  0.364185950000000,  0.861232440000000,  0.751702830000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 105    coordinates: [  0.497046480000000,  0.635814050000000,  0.751702830000000 ]    mass: 15.999400    reduced_to: 57supercell:  lattice:  - [     8.416732619999999,     0.000000030000000,     0.000000000000000 ] # a  - [    -4.208366330000000,     7.289104240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.806043859999999 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Sn # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.314735570000000 ]    mass: 118.710000    reduced_to: 4  - 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