# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6d5f2d9c-c1b0-4782-949f-e1f13dbefa1a/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 Ba4Na(BO3)3 / Ia-3d (230) / materials id 6575](https://mdr.nims.go.jp/datasets/c05ad1f8-14a0-4c8c-bae8-3af34575d20d)

## 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: "Ia-3d"  number: 230  Hall_symbol: "-I 4bd 2c 3"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:  - [    -7.903270000000000,     7.903270000000000,     7.903270000000000 ] # a  - [     7.903270000000000,    -7.903270000000000,     7.903270000000000 ] # b  - [     7.903270000000000,     7.903270000000000,    -7.903270000000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.983527930000000,  0.516472070000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.233527930000000,  0.266472070000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.266472070000000,  0.016472070000000,  0.032944140000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.483527930000000,  0.233527930000000,  0.467055860000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.016472070000000,  0.032944140000000,  0.266472070000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.483527930000000,  0.750000000000000,  0.016472070000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.467055860000000,  0.483527930000000,  0.233527930000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.750000000000000,  0.016472070000000,  0.483527930000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.032944140000000,  0.266472070000000,  0.016472070000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.733527930000000,  0.250000000000000,  0.766472070000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.250000000000000,  0.766472070000000,  0.733527930000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.766472070000000,  0.532944140000000,  0.516472070000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.967055860000000,  0.733527930000000,  0.983527930000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.250000000000000,  0.983527930000000,  0.516472070000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.532944140000000,  0.516472070000000,  0.766472070000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.516472070000000,  0.250000000000000,  0.983527930000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.983527930000000,  0.967055860000000,  0.733527930000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.516472070000000,  0.766472070000000,  0.532944140000000 ]    mass: 10.811000  - symbol: B  # 19    coordinates: [  0.733527930000000,  0.983527930000000,  0.967055860000000 ]    mass: 10.811000  - symbol: B  # 20    coordinates: [  0.766472070000000,  0.733527930000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 21    coordinates: [  0.016472070000000,  0.483527930000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.266472070000000,  0.750000000000000,  0.233527930000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.750000000000000,  0.233527930000000,  0.266472070000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.233527930000000,  0.467055860000000,  0.483527930000000 ]    mass: 10.811000  - symbol: O  # 25    coordinates: [  0.598468930000000,  0.498797670000000,  0.855401180000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.454904600000000,  0.250000000000000,  0.045095400000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.409809200000000,  0.454904600000000,  0.704904600000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.250000000000000,  0.045095400000000,  0.454904600000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.090190800000000,  0.795095400000000,  0.045095400000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.704904600000000,  0.409809200000000,  0.454904600000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.250000000000000,  0.704904600000000,  0.795095400000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.045095400000000,  0.454904600000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.256932250000000,  0.355401180000000,  0.856603510000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.355401180000000,  0.998797670000000,  0.098468930000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.400328740000000,  0.256932250000000,  0.401531070000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.998797670000000,  0.098468930000000,  0.355401180000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.501202330000000,  0.856603510000000,  0.099671260000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.401531070000000,  0.400328740000000,  0.256932250000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.856603510000000,  0.099671260000000,  0.501202330000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.098468930000000,  0.243067750000000,  0.099671260000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.144598820000000,  0.401531070000000,  0.501202330000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.856603510000000,  0.256932250000000,  0.355401180000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.355401180000000,  0.856603510000000,  0.256932250000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.643396490000000,  0.998797670000000,  0.400328740000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.099671260000000,  0.098468930000000,  0.243067750000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.400328740000000,  0.643396490000000,  0.998797670000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.401531070000000,  0.501202330000000,  0.144598820000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.998797670000000,  0.400328740000000,  0.643396490000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.099671260000000,  0.501202330000000,  0.856603510000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.243067750000000,  0.099671260000000,  0.098468930000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.243067750000000,  0.643396490000000,  0.144598820000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.501202330000000,  0.144598820000000,  0.401531070000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.098468930000000,  0.355401180000000,  0.998797670000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.144598820000000,  0.243067750000000,  0.643396490000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.256932250000000,  0.401531070000000,  0.400328740000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.643396490000000,  0.144598820000000,  0.243067750000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.743067750000000,  0.644598820000000,  0.143396490000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.644598820000000,  0.001202330000000,  0.901531070000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.599671260000000,  0.743067750000000,  0.598468930000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.001202330000000,  0.901531070000000,  0.644598820000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.498797670000000,  0.143396490000000,  0.900328740000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.598468930000000,  0.599671260000000,  0.743067750000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.143396490000000,  0.900328740000000,  0.498797670000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.901531070000000,  0.756932250000000,  0.900328740000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.855401180000000,  0.598468930000000,  0.498797670000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.143396490000000,  0.743067750000000,  0.644598820000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.644598820000000,  0.143396490000000,  0.743067750000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.356603510000000,  0.001202330000000,  0.599671260000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.900328740000000,  0.901531070000000,  0.756932250000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.599671260000000,  0.356603510000000,  0.001202330000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.795095400000000,  0.250000000000000,  0.704904600000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.001202330000000,  0.599671260000000,  0.356603510000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.900328740000000,  0.498797670000000,  0.143396490000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.756932250000000,  0.900328740000000,  0.901531070000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.756932250000000,  0.356603510000000,  0.855401180000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.498797670000000,  0.855401180000000,  0.598468930000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.045095400000000,  0.090190800000000,  0.795095400000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.855401180000000,  0.756932250000000,  0.356603510000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.743067750000000,  0.598468930000000,  0.599671260000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.356603510000000,  0.855401180000000,  0.756932250000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.295095400000000,  0.204904600000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.204904600000000,  0.954904600000000,  0.909809200000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.545095400000000,  0.295095400000000,  0.590190800000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.954904600000000,  0.909809200000000,  0.204904600000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.545095400000000,  0.750000000000000,  0.954904600000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.590190800000000,  0.545095400000000,  0.295095400000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.750000000000000,  0.954904600000000,  0.545095400000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.909809200000000,  0.204904600000000,  0.954904600000000 ]    mass: 15.999400  - symbol: O  # 89    coordinates: [  0.295095400000000,  0.590190800000000,  0.545095400000000 ]    mass: 15.999400  - symbol: O  # 90    coordinates: [  0.750000000000000,  0.295095400000000,  0.204904600000000 ]    mass: 15.999400  - symbol: O  # 91    coordinates: [  0.204904600000000,  0.750000000000000,  0.295095400000000 ]    mass: 15.999400  - symbol: O  # 92    coordinates: [  0.954904600000000,  0.545095400000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 93    coordinates: [  0.704904600000000,  0.795095400000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 94    coordinates: [  0.795095400000000,  0.045095400000000,  0.090190800000000 ]    mass: 15.999400  - symbol: O  # 95    coordinates: [  0.454904600000000,  0.704904600000000,  0.409809200000000 ]    mass: 15.999400  - symbol: O  # 96    coordinates: [  0.901531070000000,  0.644598820000000,  0.001202330000000 ]    mass: 15.999400  - symbol: Na # 97    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 99    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 100    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 101    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 102    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 103    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 104    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Ba # 105    coordinates: [  0.498994300000000,  0.748994300000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 106    coordinates: [  0.748994300000000,  0.498994300000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 107    coordinates: [  0.751005700000000,  0.250000000000000,  0.001005700000000 ]    mass: 137.327000  - symbol: Ba # 108    coordinates: [  0.250000000000000,  0.001005700000000,  0.751005700000000 ]    mass: 137.327000  - symbol: Ba # 109    coordinates: [  0.748994300000000,  0.750000000000000,  0.498994300000000 ]    mass: 137.327000  - symbol: Ba # 110    coordinates: [  0.750000000000000,  0.498994300000000,  0.748994300000000 ]    mass: 137.327000  - symbol: Ba # 111    coordinates: [  0.250000000000000,  0.748994300000000,  0.498994300000000 ]    mass: 137.327000  - symbol: Ba # 112    coordinates: [  0.750000000000000,  0.751005700000000,  0.001005700000000 ]    mass: 137.327000  - symbol: Ba # 113    coordinates: [  0.498994300000000,  0.250000000000000,  0.748994300000000 ]    mass: 137.327000  - symbol: Ba # 114    coordinates: [  0.001005700000000,  0.750000000000000,  0.751005700000000 ]    mass: 137.327000  - symbol: Ba # 115    coordinates: [  0.751005700000000,  0.001005700000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 116    coordinates: [  0.001005700000000,  0.751005700000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 117    coordinates: [  0.501005700000000,  0.251005700000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 118    coordinates: [  0.251005700000000,  0.501005700000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 119    coordinates: [  0.248994300000000,  0.750000000000000,  0.998994300000000 ]    mass: 137.327000  - symbol: Ba # 120    coordinates: [  0.750000000000000,  0.998994300000000,  0.248994300000000 ]    mass: 137.327000  - symbol: Ba # 121    coordinates: [  0.251005700000000,  0.250000000000000,  0.501005700000000 ]    mass: 137.327000  - symbol: Ba # 122    coordinates: [  0.250000000000000,  0.501005700000000,  0.251005700000000 ]    mass: 137.327000  - symbol: Ba # 123    coordinates: [  0.750000000000000,  0.251005700000000,  0.501005700000000 ]    mass: 137.327000  - symbol: Ba # 124    coordinates: [  0.250000000000000,  0.248994300000000,  0.998994300000000 ]    mass: 137.327000  - symbol: Ba # 125    coordinates: [  0.501005700000000,  0.750000000000000,  0.251005700000000 ]    mass: 137.327000  - symbol: Ba # 126    coordinates: [  0.998994300000000,  0.250000000000000,  0.248994300000000 ]    mass: 137.327000  - symbol: Ba # 127    coordinates: [  0.248994300000000,  0.998994300000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 128    coordinates: [  0.998994300000000,  0.248994300000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 129    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 130    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 131    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 132    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 133    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 134    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 135    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 136    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.063264952355164,     0.063264952355164 ] # a*  - [     0.063264952355164,     0.000000000000000,     0.063264952355164 ] # b*  - [     0.063264952355164,     0.063264952355164,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    15.806540000000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.806540000000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.806540000000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.891472070000000,  0.358527930000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.891472070000000,  0.858527930000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.391472070000000,  0.641472070000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.608527930000000,  0.858527930000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.641472070000000,  0.625000000000000,  0.391472070000000 ]    mass: 10.811000    reduced_to: 5  - 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