# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7203156e-8b31-4c0c-8d19-69b8f53a1eda/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 BaLi(BS2)3 / Cc (9) / materials id 557892](https://mdr.nims.go.jp/datasets/d676468e-893e-45d8-b4a7-99ac9403f79f)

## 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: "Cc"  number: 9  Hall_symbol: "C -2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.523777495000000,    -4.397872840000000,     0.031869465000000 ] # a  - [     7.523777495000000,     4.397872840000000,     0.031869465000000 ] # b  - [    -3.833394330000000,     0.000000000000000,     7.251342300000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.861449870000000,  0.618961630000000,  0.973455020000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.618961630000000,  0.861449870000000,  0.473455020000000 ]    mass: 137.327000  - symbol: Li # 3    coordinates: [  0.500483850000000,  0.295915730000000,  0.929463980000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.295915730000000,  0.500483850000000,  0.429463980000000 ]    mass: 6.941000  - symbol: B  # 5    coordinates: [  0.159985290000000,  0.244161050000000,  0.549043630000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.244161050000000,  0.159985290000000,  0.049043630000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.979533060000000,  0.982108960000000,  0.448248960000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.982108960000000,  0.979533060000000,  0.948248960000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.753214720000000,  0.387386160000000,  0.522876110000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.387386160000000,  0.753214720000000,  0.022876110000000 ]    mass: 10.811000  - symbol: S  # 11    coordinates: [  0.582833340000000,  0.559477180000000,  0.082269120000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.751792640000000,  0.160867920000000,  0.435776280000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.011304240000000,  0.190160500000000,  0.008169710000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.442102150000000,  0.945155190000000,  0.063933210000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.357095640000000,  0.278990940000000,  0.586060190000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.559477180000000,  0.582833340000000,  0.582269120000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.945155190000000,  0.442102150000000,  0.563933210000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.190160500000000,  0.011304240000000,  0.508169710000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.993786980000000,  0.758032880000000,  0.404203780000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.758032880000000,  0.993786980000000,  0.904203780000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.278990940000000,  0.357095640000000,  0.086060190000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.160867920000000,  0.751792640000000,  0.935776280000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.066307499579930,    -0.113691327191716,     0.035053205656307 ] # a*  - [     0.066307499579930,     0.113691327191716,     0.035053205656307 ] # b*  - [    -0.000582839548783,     0.000000000000000,     0.137597386097523 ] # c*unit_cell:  lattice:  - [    15.047554990000000,     0.000000000000000,     0.063738930000000 ] # a  - [     0.000000000000000,     8.795745680000000,     0.000000000000000 ] # b  - [    -3.833394330000000,     0.000000000000000,     7.251342300000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.240205750000000,  0.378755880000000,  0.973455020000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.240205750000000,  0.621244120000000,  0.473455020000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.740205750000000,  0.878755880000000,  0.973455020000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.740205750000000,  0.121244120000000,  0.473455020000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.898199790000000,  0.397715940000000,  0.929463980000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.898199790000000,  0.602284060000000,  0.429463980000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.398199790000000,  0.897715940000000,  0.929463980000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 8    coordinates: [  0.398199790000000,  0.102284060000000,  0.429463980000000 ]    mass: 6.941000    reduced_to: 6  - symbol: B  # 9    coordinates: [  0.702073170000000,  0.542087880000000,  0.549043630000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.702073170000000,  0.457912120000000,  0.049043630000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.480821010000000,  0.501287950000000,  0.448248960000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.480821010000000,  0.498712050000000,  0.948248960000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.070300440000000,  0.317085720000000,  0.522876110000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.070300440000000,  0.682914280000000,  0.022876110000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.202073170000000,  0.042087880000000,  0.549043630000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 16    coordinates: [  0.202073170000000,  0.957912120000000,  0.049043630000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 17    coordinates: [  0.980821010000000,  0.001287950000000,  0.448248960000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 18    coordinates: [  0.980821010000000,  0.998712050000000,  0.948248960000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 19    coordinates: [  0.570300440000000,  0.817085720000000,  0.522876110000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 20    coordinates: [  0.570300440000000,  0.182914280000000,  0.022876110000000 ]    mass: 10.811000    reduced_to: 14  - symbol: S  # 21    coordinates: [  0.071155260000000,  0.488321920000000,  0.082269120000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.956330280000000,  0.204537640000000,  0.435776280000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.600732370000000,  0.589428130000000,  0.008169710000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.193628670000000,  0.751526520000000,  0.063933210000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.818043290000000,  0.460947650000000,  0.586060190000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.071155260000000,  0.511678080000000,  0.582269120000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.193628670000000,  0.248473480000000,  0.563933210000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.600732370000000,  0.410571870000000,  0.508169710000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.375909930000000,  0.382122950000000,  0.404203780000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.375909930000000,  0.617877050000000,  0.904203780000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.818043290000000,  0.539052350000000,  0.086060190000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.956330280000000,  0.795462360000000,  0.935776280000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.571155260000000,  0.988321920000000,  0.082269120000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 34    coordinates: [  0.456330280000000,  0.704537640000000,  0.435776280000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 35    coordinates: [  0.100732370000000,  0.089428130000000,  0.008169710000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 36    coordinates: [  0.693628670000000,  0.251526520000000,  0.063933210000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 37    coordinates: [  0.318043290000000,  0.960947650000000,  0.586060190000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 38    coordinates: [  0.571155260000000,  0.011678080000000,  0.582269120000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 39    coordinates: [  0.693628670000000,  0.748473480000000,  0.563933210000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 40    coordinates: [  0.100732370000000,  0.910571870000000,  0.508169710000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 41    coordinates: [  0.875909930000000,  0.882122950000000,  0.404203780000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 42    coordinates: [  0.875909930000000,  0.117877050000000,  0.904203780000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 43    coordinates: [  0.318043290000000,  0.039052350000000,  0.086060190000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 44    coordinates: [  0.456330280000000,  0.295462360000000,  0.935776280000000 ]    mass: 32.065000    reduced_to: 32supercell:  lattice:  - [    15.047554990000000,     0.000000000000000,     0.063738930000000 ] # a  - [     0.000000000000000,     8.795745680000000,     0.000000000000000 ] # b  - [    -7.666788660000000,     0.000000000000000,    14.502684600000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.240205750000000,  0.378755880000000,  0.486727510000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.240205750000000,  0.378755880000000,  0.986727510000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.240205750000000,  0.621244120000000,  0.236727510000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.240205750000000,  0.621244120000000,  0.736727510000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.740205750000000,  0.878755880000000,  0.486727510000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.740205750000000,  0.878755880000000,  0.986727510000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.740205750000000,  0.121244120000000,  0.236727510000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 8    coordinates: [  0.740205750000000,  0.121244120000000,  0.736727510000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Li # 9    coordinates: [  0.898199790000000,  0.397715940000000,  0.464731990000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.898199790000000,  0.397715940000000,  0.964731990000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.898199790000000,  0.602284060000000,  0.214731990000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.898199790000000,  0.602284060000000,  0.714731990000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.398199790000000,  0.897715940000000,  0.464731990000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 14    coordinates: [  0.398199790000000,  0.897715940000000,  0.964731990000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 15    coordinates: [  0.398199790000000,  0.102284060000000,  0.214731990000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 16    coordinates: [  0.398199790000000,  0.102284060000000,  0.714731990000000 ]    mass: 6.941000    reduced_to: 11  - symbol: B  # 17    coordinates: [  0.702073170000000,  0.542087880000000,  0.274521815000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.702073170000000,  0.542087880000000,  0.774521815000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 19    coordinates: [  0.702073170000000,  0.457912120000000,  0.024521815000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.702073170000000,  0.457912120000000,  0.524521815000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 21    coordinates: [  0.480821010000000,  0.501287950000000,  0.224124480000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.480821010000000,  0.501287950000000,  0.724124480000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 23    coordinates: [  0.480821010000000,  0.498712050000000,  0.474124480000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.480821010000000,  0.498712050000000,  0.974124480000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 25    coordinates: [  0.070300440000000,  0.317085720000000,  0.261438055000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.070300440000000,  0.317085720000000,  0.761438055000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 27    coordinates: [  0.070300440000000,  0.682914280000000,  0.011438055000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.070300440000000,  0.682914280000000,  0.511438055000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 29    coordinates: [  0.202073170000000,  0.042087880000000,  0.274521815000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 30    coordinates: [  0.202073170000000,  0.042087880000000,  0.774521815000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 31    coordinates: [  0.202073170000000,  0.957912120000000,  0.024521815000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 32    coordinates: [  0.202073170000000,  0.957912120000000,  0.524521815000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 33    coordinates: [  0.980821010000000,  0.001287950000000,  0.224124480000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 34    coordinates: [  0.980821010000000,  0.001287950000000,  0.724124480000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 35    coordinates: [  0.980821010000000,  0.998712050000000,  0.474124480000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 36    coordinates: [  0.980821010000000,  0.998712050000000,  0.974124480000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 37    coordinates: [  0.570300440000000,  0.817085720000000,  0.261438055000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 38    coordinates: [  0.570300440000000,  0.817085720000000,  0.761438055000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 39    coordinates: [  0.570300440000000,  0.182914280000000,  0.011438055000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 40    coordinates: [  0.570300440000000,  0.182914280000000,  0.511438055000000 ]    mass: 10.811000    reduced_to: 27  - symbol: S  # 41    coordinates: [  0.071155260000000,  0.488321920000000,  0.041134560000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.071155260000000,  0.488321920000000,  0.541134560000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.956330280000000,  0.204537640000000,  0.217888140000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.956330280000000,  0.204537640000000,  0.717888140000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 45    coordinates: [  0.600732370000000,  0.589428130000000,  0.004084855000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.600732370000000,  0.589428130000000,  0.504084855000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.193628670000000,  0.751526520000000,  0.031966605000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.193628670000000,  0.751526520000000,  0.531966605000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 49    coordinates: [  0.818043290000000,  0.460947650000000,  0.293030095000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.818043290000000,  0.460947650000000,  0.793030095000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.071155260000000,  0.511678080000000,  0.291134560000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.071155260000000,  0.511678080000000,  0.791134560000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 53    coordinates: [  0.193628670000000,  0.248473480000000,  0.281966605000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.193628670000000,  0.248473480000000,  0.781966605000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.600732370000000,  0.410571870000000,  0.254084855000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.600732370000000,  0.410571870000000,  0.754084855000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 57    coordinates: [  0.375909930000000,  0.382122950000000,  0.202101890000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.375909930000000,  0.382122950000000,  0.702101890000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.375909930000000,  0.617877050000000,  0.452101890000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.375909930000000,  0.617877050000000,  0.952101890000000 ]    mass: 32.065000    reduced_to: 59  - 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