# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/60aea5db-492b-4001-b248-c0bf9273aad2/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 Sr2ScF7 / P2_1/c (14) / materials id 14926](https://mdr.nims.go.jp/datasets/dfe8c787-e447-4439-84e7-7426e9a52a9a)

## 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_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.423187890000000,     0.000000000000000,    -0.005422750000000 ] # a  - [     0.000000000000000,    12.136898870000000,     0.000000000000000 ] # b  - [    -0.069927600000000,     0.000000000000000,     8.203705709999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.204297450000000,  0.862273760000000,  0.527461890000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.795702550000000,  0.362273760000000,  0.972538110000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.795702550000000,  0.137726240000000,  0.472538110000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.204297450000000,  0.637726240000000,  0.027461890000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.015187880000000,  0.745288140000000,  0.304495330000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.984812120000000,  0.245288140000000,  0.195504670000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.984812120000000,  0.254711860000000,  0.695504670000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.015187880000000,  0.754711860000000,  0.804495330000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.799556050000000,  0.961850890000000,  0.710158040000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.200443950000000,  0.461850890000000,  0.789841960000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.200443950000000,  0.038149110000000,  0.289841960000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.799556050000000,  0.538149110000000,  0.210158040000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.490795080000000,  0.894971800000000,  0.075533470000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.509204920000000,  0.394971800000000,  0.424466530000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.509204920000000,  0.105028200000000,  0.924466530000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.490795080000000,  0.605028200000000,  0.575533470000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.490652400000000,  0.769820340000000,  0.795490250000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.509347600000000,  0.269820340000000,  0.704509750000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.509347600000000,  0.230179660000000,  0.204509750000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.490652400000000,  0.730179660000000,  0.295490250000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.617905820000000,  0.574005220000000,  0.872210440000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.382094180000000,  0.074005220000000,  0.627789560000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.382094180000000,  0.425994780000000,  0.127789560000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.617905820000000,  0.925994780000000,  0.372210440000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.016249780000000,  0.895208160000000,  0.091044360000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.983750220000000,  0.395208160000000,  0.408955640000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.983750220000000,  0.104791840000000,  0.908955640000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.016249780000000,  0.604791840000000,  0.591044360000000 ]    mass: 18.998403  - symbol: Sc # 29    coordinates: [  0.278330810000000,  0.874101740000000,  0.284991030000000 ]    mass: 44.955912  - symbol: Sc # 30    coordinates: [  0.721669190000000,  0.374101740000000,  0.215008970000000 ]    mass: 44.955912  - symbol: Sc # 31    coordinates: [  0.721669190000000,  0.125898260000000,  0.715008970000000 ]    mass: 44.955912  - symbol: Sc # 32    coordinates: [  0.278330810000000,  0.625898260000000,  0.784991030000000 ]    mass: 44.955912  - symbol: Sr # 33    coordinates: [  0.763742760000000,  0.438426630000000,  0.676529310000000 ]    mass: 87.620000  - symbol: Sr # 34    coordinates: [  0.236257240000000,  0.938426630000000,  0.823470690000000 ]    mass: 87.620000  - symbol: Sr # 35    coordinates: [  0.236257240000000,  0.561573370000000,  0.323470690000000 ]    mass: 87.620000  - symbol: Sr # 36    coordinates: [  0.763742760000000,  0.061573370000000,  0.176529310000000 ]    mass: 87.620000  - symbol: Sr # 37    coordinates: [  0.763871350000000,  0.779654240000000,  0.552749510000000 ]    mass: 87.620000  - symbol: Sr # 38    coordinates: [  0.236128650000000,  0.279654240000000,  0.947250490000000 ]    mass: 87.620000  - symbol: Sr # 39    coordinates: [  0.236128650000000,  0.220345760000000,  0.447250490000000 ]    mass: 87.620000  - symbol: Sr # 40    coordinates: [  0.763871350000000,  0.720345760000000,  0.052749510000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.184394961703678,     0.000000000000000,     0.001571764953527 ] # a*  - [     0.000000000000000,     0.082393370061919,     0.000000000000000 ] # b*  - [     0.000121887329205,     0.000000000000000,     0.121897171673215 ] # c*unit_cell:  lattice:  - [     5.423187890000000,     0.000000000000000,    -0.005422750000000 ] # a  - [     0.000000000000000,    12.136898870000000,     0.000000000000000 ] # b  - [    -0.069927600000000,     0.000000000000000,     8.203705709999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.204297450000000,  0.862273760000000,  0.527461890000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.795702550000000,  0.362273760000000,  0.972538110000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.795702550000000,  0.137726240000000,  0.472538110000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.204297450000000,  0.637726240000000,  0.027461890000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.015187880000000,  0.745288140000000,  0.304495330000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.984812120000000,  0.245288140000000,  0.195504670000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.984812120000000,  0.254711860000000,  0.695504670000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.015187880000000,  0.754711860000000,  0.804495330000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.799556050000000,  0.961850890000000,  0.710158040000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.200443950000000,  0.461850890000000,  0.789841960000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.200443950000000,  0.038149110000000,  0.289841960000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.799556050000000,  0.538149110000000,  0.210158040000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.490795080000000,  0.894971800000000,  0.075533470000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.509204920000000,  0.394971800000000,  0.424466530000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.509204920000000,  0.105028200000000,  0.924466530000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.490795080000000,  0.605028200000000,  0.575533470000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.490652400000000,  0.769820340000000,  0.795490250000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.509347600000000,  0.269820340000000,  0.704509750000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.509347600000000,  0.230179660000000,  0.204509750000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.490652400000000,  0.730179660000000,  0.295490250000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.617905820000000,  0.574005220000000,  0.872210440000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.382094180000000,  0.074005220000000,  0.627789560000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.382094180000000,  0.425994780000000,  0.127789560000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.617905820000000,  0.925994780000000,  0.372210440000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.016249780000000,  0.895208160000000,  0.091044360000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.983750220000000,  0.395208160000000,  0.408955640000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.983750220000000,  0.104791840000000,  0.908955640000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.016249780000000,  0.604791840000000,  0.591044360000000 ]    mass: 18.998403    reduced_to: 28  - symbol: Sc # 29    coordinates: [  0.278330810000000,  0.874101740000000,  0.284991030000000 ]    mass: 44.955912    reduced_to: 29  - symbol: Sc # 30    coordinates: [  0.721669190000000,  0.374101740000000,  0.215008970000000 ]    mass: 44.955912    reduced_to: 30  - symbol: Sc # 31    coordinates: [  0.721669190000000,  0.125898260000000,  0.715008970000000 ]    mass: 44.955912    reduced_to: 31  - symbol: Sc # 32    coordinates: [  0.278330810000000,  0.625898260000000,  0.784991030000000 ]    mass: 44.955912    reduced_to: 32  - symbol: Sr # 33    coordinates: [  0.763742760000000,  0.438426630000000,  0.676529310000000 ]    mass: 87.620000    reduced_to: 33  - symbol: Sr # 34    coordinates: [  0.236257240000000,  0.938426630000000,  0.823470690000000 ]    mass: 87.620000    reduced_to: 34  - symbol: Sr # 35    coordinates: [  0.236257240000000,  0.561573370000000,  0.323470690000000 ]    mass: 87.620000    reduced_to: 35  - symbol: Sr # 36    coordinates: [  0.763742760000000,  0.061573370000000,  0.176529310000000 ]    mass: 87.620000    reduced_to: 36  - symbol: Sr # 37    coordinates: [  0.763871350000000,  0.779654240000000,  0.552749510000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.236128650000000,  0.279654240000000,  0.947250490000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 39    coordinates: [  0.236128650000000,  0.220345760000000,  0.447250490000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.763871350000000,  0.720345760000000,  0.052749510000000 ]    mass: 87.620000    reduced_to: 40supercell:  lattice:  - [    10.846375780000001,     0.000000000000000,    -0.010845500000000 ] # a  - [     0.000000000000000,    12.136898870000000,     0.000000000000000 ] # b  - [    -0.069927600000000,     0.000000000000000,     8.203705709999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.102148725000000,  0.862273760000000,  0.527461890000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.602148725000000,  0.862273760000000,  0.527461890000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.397851275000000,  0.362273760000000,  0.972538110000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.897851275000000,  0.362273760000000,  0.972538110000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.397851275000000,  0.137726240000000,  0.472538110000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.897851275000000,  0.137726240000000,  0.472538110000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.102148725000000,  0.637726240000000,  0.027461890000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.602148725000000,  0.637726240000000,  0.027461890000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.007593940000000,  0.745288140000000,  0.304495330000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.507593940000000,  0.745288140000000,  0.304495330000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.492406060000000,  0.245288140000000,  0.195504670000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.992406060000000,  0.245288140000000,  0.195504670000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.492406060000000,  0.254711860000000,  0.695504670000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.992406060000000,  0.254711860000000,  0.695504670000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.007593940000000,  0.754711860000000,  0.804495330000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.507593940000000,  0.754711860000000,  0.804495330000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 17    coordinates: [  0.399778025000000,  0.961850890000000,  0.710158040000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.899778025000000,  0.961850890000000,  0.710158040000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.100221975000000,  0.461850890000000,  0.789841960000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.600221975000000,  0.461850890000000,  0.789841960000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.100221975000000,  0.038149110000000,  0.289841960000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.600221975000000,  0.038149110000000,  0.289841960000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.399778025000000,  0.538149110000000,  0.210158040000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.899778025000000,  0.538149110000000,  0.210158040000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 25    coordinates: [  0.245397540000000,  0.894971800000000,  0.075533470000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.745397540000000,  0.894971800000000,  0.075533470000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.254602460000000,  0.394971800000000,  0.424466530000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.754602460000000,  0.394971800000000,  0.424466530000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 29    coordinates: [  0.254602460000000,  0.105028200000000,  0.924466530000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.754602460000000,  0.105028200000000,  0.924466530000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.245397540000000,  0.605028200000000,  0.575533470000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.745397540000000,  0.605028200000000,  0.575533470000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.245326200000000,  0.769820340000000,  0.795490250000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.745326200000000,  0.769820340000000,  0.795490250000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.254673800000000,  0.269820340000000,  0.704509750000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.754673800000000,  0.269820340000000,  0.704509750000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 37    coordinates: [  0.254673800000000,  0.230179660000000,  0.204509750000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.754673800000000,  0.230179660000000,  0.204509750000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.245326200000000,  0.730179660000000,  0.295490250000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.745326200000000,  0.730179660000000,  0.295490250000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.308952910000000,  0.574005220000000,  0.872210440000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.808952910000000,  0.574005220000000,  0.872210440000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.191047090000000,  0.074005220000000,  0.627789560000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.691047090000000,  0.074005220000000,  0.627789560000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.191047090000000,  0.425994780000000,  0.127789560000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.691047090000000,  0.425994780000000,  0.127789560000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.308952910000000,  0.925994780000000,  0.372210440000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.808952910000000,  0.925994780000000,  0.372210440000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 49    coordinates: [  0.008124890000000,  0.895208160000000,  0.091044360000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.508124890000000,  0.895208160000000,  0.091044360000000 ]    mass: 18.998403    reduced_to: 49  - 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symbol: Sc # 59    coordinates: [  0.360834595000000,  0.374101740000000,  0.215008970000000 ]    mass: 44.955912    reduced_to: 59  - symbol: Sc # 60    coordinates: [  0.860834595000000,  0.374101740000000,  0.215008970000000 ]    mass: 44.955912    reduced_to: 59  - symbol: Sc # 61    coordinates: [  0.360834595000000,  0.125898260000000,  0.715008970000000 ]    mass: 44.955912    reduced_to: 61  - symbol: Sc # 62    coordinates: [  0.860834595000000,  0.125898260000000,  0.715008970000000 ]    mass: 44.955912    reduced_to: 61  - symbol: Sc # 63    coordinates: [  0.139165405000000,  0.625898260000000,  0.784991030000000 ]    mass: 44.955912    reduced_to: 63  - symbol: Sc # 64    coordinates: [  0.639165405000000,  0.625898260000000,  0.784991030000000 ]    mass: 44.955912    reduced_to: 63  - symbol: Sr # 65    coordinates: [  0.381871380000000,  0.438426630000000,  0.676529310000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 66    coordinates: [  0.881871380000000,  0.438426630000000,  0.676529310000000 ]    mass: 87.620000    reduced_to: 65  - 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