# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ff67db35-f74a-4806-a2be-b9bebb0b5df3/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 NaSr3SbO6 / R-3c (167) / materials id 10461](https://mdr.nims.go.jp/datasets/baf76b01-2d01-495f-ab57-10ae7896e1c6)

## 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-3c"  number: 167  Hall_symbol: "-R 3 2\"c"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:  - [     4.871164420000006,     2.812368089999997,     3.864779909999996 ] # a  - [    -4.871164419999995,     2.812368089999997,     3.864779909999996 ] # b  - [     0.000000000000005,    -5.624736180000003,     3.864779909999996 ] # c  points:  - symbol: O  # 1    coordinates: [  0.425385610000000,  0.219177820000001,  0.555336820000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.555336820000000,  0.425385620000001,  0.219177810000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.219177810000000,  0.555336830000001,  0.425385610000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.074614380000000,  0.944663180000001,  0.280822180000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.280822180000000,  0.074614390000001,  0.944663170000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.944663170000000,  0.280822190000001,  0.074614380000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.574614390000000,  0.780822180000002,  0.444663180000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.444663180000000,  0.574614380000002,  0.780822190000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.780822190000000,  0.444663170000002,  0.574614390000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.925385620000000,  0.055336820000002,  0.719177820000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.055336830000000,  0.719177810000002,  0.925385620000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.719177820000000,  0.925385610000002,  0.055336830000000 ]    mass: 15.999400  - symbol: Na # 13    coordinates: [  0.750000000000000,  0.750000000000002,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 22.989769  - symbol: Sr # 15    coordinates: [  0.398790260000000,  0.750000010000001,  0.101209740000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.101209740000000,  0.398790270000001,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 17    coordinates: [  0.250000000000000,  0.898790250000002,  0.601209740000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.601209740000000,  0.249999990000002,  0.898790260000000 ]    mass: 87.620000  - symbol: Sr # 19    coordinates: [  0.898790260000000,  0.601209730000002,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 20    coordinates: [  0.750000000000000,  0.101209750000001,  0.398790260000000 ]    mass: 87.620000  - symbol: Sb # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 22    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.102644862067702,     0.059262038727892,     0.086248982114310 ] # a*  - [    -0.102644862067702,     0.059262038727892,     0.086248982114310 ] # b*  - [     0.000000000000000,    -0.118524077455783,     0.086248982114310 ] # c*unit_cell:  lattice:  - [     9.742328840000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.871164420000000,     8.437104270000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.594339730000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.025418860000000,  0.844629930000000,  0.399966750000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.155370070000000,  0.180788940000000,  0.399966750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.819211060000000,  0.974581140000000,  0.399966750000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.641247800000000,  0.152544400000000,  0.433366580000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.847455600000000,  0.488703410000000,  0.433366580000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.511296590000000,  0.358752200000000,  0.433366580000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.974581140000000,  0.155370070000000,  0.600033250000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.844629930000000,  0.819211060000000,  0.600033250000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.180788940000000,  0.025418860000000,  0.600033250000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.358752200000000,  0.847455600000000,  0.566633420000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.488703410000000,  0.641247800000000,  0.566633420000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.152544400000000,  0.511296590000000,  0.566633420000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.692085530000000,  0.177963260000000,  0.733300080000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.822036740000000,  0.514122270000000,  0.733300080000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.485877730000000,  0.307914470000000,  0.733300080000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.307914470000000,  0.485877730000000,  0.766699920000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.514122270000000,  0.822036740000000,  0.766699920000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.177963260000000,  0.692085530000000,  0.766699920000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.641247800000000,  0.488703410000000,  0.933366580000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.511296590000000,  0.152544400000000,  0.933366580000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.847455600000000,  0.358752200000000,  0.933366580000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.025418860000000,  0.180788940000000,  0.899966750000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.155370070000000,  0.974581140000000,  0.899966750000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.819211060000000,  0.844629930000000,  0.899966750000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.358752200000000,  0.511296590000000,  0.066633420000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.488703410000000,  0.847455600000000,  0.066633420000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.152544400000000,  0.641247800000000,  0.066633420000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.974581140000000,  0.819211060000000,  0.100033250000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.180788940000000,  0.155370070000000,  0.100033250000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.844629930000000,  0.025418860000000,  0.100033250000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.307914470000000,  0.822036740000000,  0.266699920000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.177963260000000,  0.485877730000000,  0.266699920000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.514122270000000,  0.692085530000000,  0.266699920000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.692085530000000,  0.514122270000000,  0.233300080000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.822036740000000,  0.307914470000000,  0.233300080000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.485877730000000,  0.177963260000000,  0.233300080000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Sr # 43    coordinates: [  0.982123590000000,  0.315456930000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 44    coordinates: [  0.684543070000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 45    coordinates: [  0.666666670000000,  0.982123590000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 46    coordinates: [  0.017876410000000,  0.684543070000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 47    coordinates: [  0.315456930000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 48    coordinates: [  0.333333330000000,  0.017876410000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Sr # 49    coordinates: [  0.648790260000000,  0.648790260000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 50    coordinates: [  0.351209740000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 51    coordinates: [  0.333333330000000,  0.315456930000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 52    coordinates: [  0.684543070000000,  0.017876410000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 53    coordinates: [  0.982123590000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 54    coordinates: [  0.000000000000000,  0.351209740000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Sr # 55    coordinates: [  0.315456930000000,  0.982123590000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 56    coordinates: [  0.017876410000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 57    coordinates: [  0.000000000000000,  0.648790260000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 58    coordinates: [  0.351209740000000,  0.351209740000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 59    coordinates: [  0.648790260000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 60    coordinates: [  0.666666670000000,  0.684543070000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Sb # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 61  - symbol: Sb # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 62  - symbol: Sb # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 121.760000    reduced_to: 61  - symbol: Sb # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 62  - symbol: Sb # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 121.760000    reduced_to: 61  - symbol: Sb # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 62supercell:  lattice:  - [     9.742328840000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.871164420000000,     8.437104270000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.594339730000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.025418860000000,  0.844629930000000,  0.399966750000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.155370070000000,  0.180788940000000,  0.399966750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.819211060000000,  0.974581140000000,  0.399966750000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.641247800000000,  0.152544400000000,  0.433366580000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.847455600000000,  0.488703410000000,  0.433366580000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.511296590000000,  0.358752200000000,  0.433366580000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.974581140000000,  0.155370070000000,  0.600033250000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.844629930000000,  0.819211060000000,  0.600033250000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.180788940000000,  0.025418860000000,  0.600033250000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.358752200000000,  0.847455600000000,  0.566633420000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.488703410000000,  0.641247800000000,  0.566633420000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.152544400000000,  0.511296590000000,  0.566633420000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.692085530000000,  0.177963260000000,  0.733300080000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.822036740000000,  0.514122270000000,  0.733300080000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.485877730000000,  0.307914470000000,  0.733300080000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.307914470000000,  0.485877730000000,  0.766699920000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.514122270000000,  0.822036740000000,  0.766699920000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.177963260000000,  0.692085530000000,  0.766699920000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.641247800000000,  0.488703410000000,  0.933366580000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.511296590000000,  0.152544400000000,  0.933366580000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.847455600000000,  0.358752200000000,  0.933366580000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.025418860000000,  0.180788940000000,  0.899966750000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.155370070000000,  0.974581140000000,  0.899966750000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.819211060000000,  0.844629930000000,  0.899966750000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.358752200000000,  0.511296590000000,  0.066633420000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.488703410000000,  0.847455600000000,  0.066633420000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.152544400000000,  0.641247800000000,  0.066633420000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.974581140000000,  0.819211060000000,  0.100033250000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.180788940000000,  0.155370070000000,  0.100033250000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.844629930000000,  0.025418860000000,  0.100033250000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.307914470000000,  0.822036740000000,  0.266699920000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.177963260000000,  0.485877730000000,  0.266699920000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.514122270000000,  0.692085530000000,  0.266699920000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.692085530000000,  0.514122270000000,  0.233300080000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.822036740000000,  0.307914470000000,  0.233300080000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.485877730000000,  0.177963260000000,  0.233300080000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Sr # 43    coordinates: [  0.982123590000000,  0.315456930000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 44    coordinates: [  0.684543070000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 45    coordinates: [  0.666666670000000,  0.982123590000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 46    coordinates: [  0.017876410000000,  0.684543070000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 47    coordinates: [  0.315456930000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 48    coordinates: [  0.333333330000000,  0.017876410000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Sr # 49    coordinates: [  0.648790260000000,  0.648790260000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 50    coordinates: [  0.351209740000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 51    coordinates: [  0.333333330000000,  0.315456930000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 52    coordinates: [  0.684543070000000,  0.017876410000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 53    coordinates: [  0.982123590000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 54    coordinates: [  0.000000000000000,  0.351209740000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 48  - 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