# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f33ab8ba-ecc4-4fe4-8d14-163ba00d2b2b/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 ScTeO3F / Pnna (52) / materials id 13551](https://mdr.nims.go.jp/datasets/bf8c8e86-2816-4595-b412-1fe042432fe1)

## 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: "Pnna"  number: 52  Hall_symbol: "-P 2a 2bc"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.650690480000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    21.965606810000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.541460530000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.447052800000000,  0.161395920000000,  0.634580300000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.052947200000000,  0.838604080000000,  0.634580300000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.447052800000000,  0.338604080000000,  0.865419700000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.052947200000000,  0.661395920000000,  0.865419700000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.552947200000000,  0.838604080000000,  0.365419700000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.947052800000000,  0.161395920000000,  0.365419700000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.552947200000000,  0.661395920000000,  0.134580300000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.947052800000000,  0.338604080000000,  0.134580300000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.622504960000000,  0.060733330000000,  0.422574720000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.877495040000000,  0.939266670000000,  0.422574720000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.622504960000000,  0.439266670000000,  0.077425280000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.877495040000000,  0.560733330000000,  0.077425280000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.377495040000000,  0.939266670000000,  0.577425280000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.122504960000000,  0.060733330000000,  0.577425280000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.377495040000000,  0.560733330000000,  0.922574720000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.057745970000000,  0.448551340000000,  0.405493640000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.557745970000000,  0.051448660000000,  0.905493640000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.942254030000000,  0.948551340000000,  0.905493640000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.557745970000000,  0.448551340000000,  0.594506360000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.942254030000000,  0.551448660000000,  0.594506360000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.442254030000000,  0.948551340000000,  0.094506360000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.057745970000000,  0.051448660000000,  0.094506360000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.442254030000000,  0.551448660000000,  0.405493640000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.122504960000000,  0.439266670000000,  0.922574720000000 ]    mass: 15.999400  - symbol: F  # 25    coordinates: [  0.173364200000000,  0.272277790000000,  0.496667540000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.826635800000000,  0.772277790000000,  0.996667540000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.673364200000000,  0.272277790000000,  0.503332460000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.826635800000000,  0.727722210000000,  0.503332460000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.326635800000000,  0.772277790000000,  0.003332460000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.173364200000000,  0.227722210000000,  0.003332460000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.326635800000000,  0.727722210000000,  0.496667540000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.673364200000000,  0.227722210000000,  0.996667540000000 ]    mass: 18.998403  - symbol: Sc # 33    coordinates: [  0.414632610000000,  0.250000000000000,  0.750000000000000 ]    mass: 44.955912  - symbol: Sc # 34    coordinates: [  0.085367390000000,  0.750000000000000,  0.750000000000000 ]    mass: 44.955912  - symbol: Sc # 35    coordinates: [  0.585367390000000,  0.750000000000000,  0.250000000000000 ]    mass: 44.955912  - symbol: Sc # 36    coordinates: [  0.914632610000000,  0.250000000000000,  0.250000000000000 ]    mass: 44.955912  - symbol: Sc # 37    coordinates: [  0.250000000000000,  0.500000000000000,  0.674884660000000 ]    mass: 44.955912  - symbol: Sc # 38    coordinates: [  0.750000000000000,  0.500000000000000,  0.325115340000000 ]    mass: 44.955912  - symbol: Sc # 39    coordinates: [  0.250000000000000,  0.000000000000000,  0.825115340000000 ]    mass: 44.955912  - symbol: Sc # 40    coordinates: [  0.750000000000000,  0.000000000000000,  0.174884660000000 ]    mass: 44.955912  - symbol: Te # 41    coordinates: [  0.715781630000000,  0.108738360000000,  0.689083900000000 ]    mass: 127.600000  - symbol: Te # 42    coordinates: [  0.784218370000000,  0.891261640000000,  0.689083900000000 ]    mass: 127.600000  - symbol: Te # 43    coordinates: [  0.715781630000000,  0.391261640000000,  0.810916100000000 ]    mass: 127.600000  - symbol: Te # 44    coordinates: [  0.784218370000000,  0.608738360000000,  0.810916100000000 ]    mass: 127.600000  - symbol: Te # 45    coordinates: [  0.284218370000000,  0.891261640000000,  0.310916100000000 ]    mass: 127.600000  - symbol: Te # 46    coordinates: [  0.215781630000000,  0.108738360000000,  0.310916100000000 ]    mass: 127.600000  - symbol: Te # 47    coordinates: [  0.284218370000000,  0.608738360000000,  0.189083900000000 ]    mass: 127.600000  - symbol: Te # 48    coordinates: [  0.215781630000000,  0.391261640000000,  0.189083900000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.176969523200641,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.045525717028894,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.180457840417028 ] # c*unit_cell:  lattice:  - [     5.650690480000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    21.965606810000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.541460530000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.447052800000000,  0.161395920000000,  0.634580300000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.052947200000000,  0.838604080000000,  0.634580300000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.447052800000000,  0.338604080000000,  0.865419700000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.052947200000000,  0.661395920000000,  0.865419700000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.552947200000000,  0.838604080000000,  0.365419700000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.947052800000000,  0.161395920000000,  0.365419700000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.552947200000000,  0.661395920000000,  0.134580300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.947052800000000,  0.338604080000000,  0.134580300000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.622504960000000,  0.060733330000000,  0.422574720000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.877495040000000,  0.939266670000000,  0.422574720000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.622504960000000,  0.439266670000000,  0.077425280000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.877495040000000,  0.560733330000000,  0.077425280000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.377495040000000,  0.939266670000000,  0.577425280000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.122504960000000,  0.060733330000000,  0.577425280000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.377495040000000,  0.560733330000000,  0.922574720000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.057745970000000,  0.448551340000000,  0.405493640000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.557745970000000,  0.051448660000000,  0.905493640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.942254030000000,  0.948551340000000,  0.905493640000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.557745970000000,  0.448551340000000,  0.594506360000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.942254030000000,  0.551448660000000,  0.594506360000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.442254030000000,  0.948551340000000,  0.094506360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.057745970000000,  0.051448660000000,  0.094506360000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.442254030000000,  0.551448660000000,  0.405493640000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.122504960000000,  0.439266670000000,  0.922574720000000 ]    mass: 15.999400    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.173364200000000,  0.272277790000000,  0.496667540000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.826635800000000,  0.772277790000000,  0.996667540000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.673364200000000,  0.272277790000000,  0.503332460000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.826635800000000,  0.727722210000000,  0.503332460000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.326635800000000,  0.772277790000000,  0.003332460000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.173364200000000,  0.227722210000000,  0.003332460000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.326635800000000,  0.727722210000000,  0.496667540000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.673364200000000,  0.227722210000000,  0.996667540000000 ]    mass: 18.998403    reduced_to: 32  - symbol: Sc # 33    coordinates: [  0.414632610000000,  0.250000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 34    coordinates: [  0.085367390000000,  0.750000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 34  - symbol: Sc # 35    coordinates: [  0.585367390000000,  0.750000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 35  - symbol: Sc # 36    coordinates: [  0.914632610000000,  0.250000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 36  - symbol: Sc # 37    coordinates: [  0.250000000000000,  0.500000000000000,  0.674884660000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 38    coordinates: [  0.750000000000000,  0.500000000000000,  0.325115340000000 ]    mass: 44.955912    reduced_to: 38  - symbol: Sc # 39    coordinates: [  0.250000000000000,  0.000000000000000,  0.825115340000000 ]    mass: 44.955912    reduced_to: 39  - symbol: Sc # 40    coordinates: [  0.750000000000000,  0.000000000000000,  0.174884660000000 ]    mass: 44.955912    reduced_to: 40  - symbol: Te # 41    coordinates: [  0.715781630000000,  0.108738360000000,  0.689083900000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 42    coordinates: [  0.784218370000000,  0.891261640000000,  0.689083900000000 ]    mass: 127.600000    reduced_to: 42  - symbol: Te # 43    coordinates: [  0.715781630000000,  0.391261640000000,  0.810916100000000 ]    mass: 127.600000    reduced_to: 43  - symbol: Te # 44    coordinates: [  0.784218370000000,  0.608738360000000,  0.810916100000000 ]    mass: 127.600000    reduced_to: 44  - symbol: Te # 45    coordinates: [  0.284218370000000,  0.891261640000000,  0.310916100000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 46    coordinates: [  0.215781630000000,  0.108738360000000,  0.310916100000000 ]    mass: 127.600000    reduced_to: 46  - symbol: Te # 47    coordinates: [  0.284218370000000,  0.608738360000000,  0.189083900000000 ]    mass: 127.600000    reduced_to: 47  - symbol: Te # 48    coordinates: [  0.215781630000000,  0.391261640000000,  0.189083900000000 ]    mass: 127.600000    reduced_to: 48supercell:  lattice:  - [     5.650690480000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    21.965606810000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.082921060000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.447052800000000,  0.161395920000000,  0.317290150000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.447052800000000,  0.161395920000000,  0.817290150000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.052947200000000,  0.838604080000000,  0.317290150000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.052947200000000,  0.838604080000000,  0.817290150000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.447052800000000,  0.338604080000000,  0.432709850000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.447052800000000,  0.338604080000000,  0.932709850000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.052947200000000,  0.661395920000000,  0.432709850000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.052947200000000,  0.661395920000000,  0.932709850000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.552947200000000,  0.838604080000000,  0.182709850000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.552947200000000,  0.838604080000000,  0.682709850000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.947052800000000,  0.161395920000000,  0.182709850000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.947052800000000,  0.161395920000000,  0.682709850000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.552947200000000,  0.661395920000000,  0.067290150000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.552947200000000,  0.661395920000000,  0.567290150000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.947052800000000,  0.338604080000000,  0.067290150000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.947052800000000,  0.338604080000000,  0.567290150000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.622504960000000,  0.060733330000000,  0.211287360000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.622504960000000,  0.060733330000000,  0.711287360000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.877495040000000,  0.939266670000000,  0.211287360000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.877495040000000,  0.939266670000000,  0.711287360000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.622504960000000,  0.439266670000000,  0.038712640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.622504960000000,  0.439266670000000,  0.538712640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.877495040000000,  0.560733330000000,  0.038712640000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.877495040000000,  0.560733330000000,  0.538712640000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.377495040000000,  0.939266670000000,  0.288712640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.377495040000000,  0.939266670000000,  0.788712640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.122504960000000,  0.060733330000000,  0.288712640000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.122504960000000,  0.060733330000000,  0.788712640000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.377495040000000,  0.560733330000000,  0.461287360000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.377495040000000,  0.560733330000000,  0.961287360000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.057745970000000,  0.448551340000000,  0.202746820000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.057745970000000,  0.448551340000000,  0.702746820000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.557745970000000,  0.051448660000000,  0.452746820000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.557745970000000,  0.051448660000000,  0.952746820000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.942254030000000,  0.948551340000000,  0.452746820000000 ]    mass: 15.999400    reduced_to: 35  - 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