# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5acfe617-a444-4d3c-85f2-587de1cc9273/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 SrSc2O4 / C2/c (15) / materials id 772633](https://mdr.nims.go.jp/datasets/8bc8511e-2d0c-493b-a74b-ba125b4db803)

## 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: "C2/c"  number: 15  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,   1 ]primitive_cell:  lattice:  - [     4.826258225000000,    -2.847969605000000,    -0.002617015000000 ] # a  - [     4.826258225000000,     2.847969605000000,    -0.002617015000000 ] # b  - [    -0.102008950000000,     0.000000000000000,    20.236705140000002 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.454952420000000,  0.216239860000000,  0.854291980000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.216239860000000,  0.454952420000000,  0.354291980000000 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.121103130000000,  0.878896870000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.878896870000000,  0.121103130000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 5    coordinates: [  0.545047580000000,  0.783760140000000,  0.145708020000000 ]    mass: 87.620000  - symbol: Sr # 6    coordinates: [  0.783760140000000,  0.545047580000000,  0.645708020000000 ]    mass: 87.620000  - symbol: Sc # 7    coordinates: [  0.453896360000000,  0.208457560000000,  0.694323990000000 ]    mass: 44.955912  - symbol: Sc # 8    coordinates: [  0.208457560000000,  0.453896360000000,  0.194323990000000 ]    mass: 44.955912  - symbol: Sc # 9    coordinates: [  0.460466810000000,  0.210744710000000,  0.552817300000000 ]    mass: 44.955912  - symbol: Sc # 10    coordinates: [  0.210744710000000,  0.460466810000000,  0.052817300000000 ]    mass: 44.955912  - symbol: Sc # 11    coordinates: [  0.122501120000000,  0.870052900000000,  0.570160180000000 ]    mass: 44.955912  - symbol: Sc # 12    coordinates: [  0.870052900000000,  0.122501120000000,  0.070160180000000 ]    mass: 44.955912  - symbol: Sc # 13    coordinates: [  0.129947100000000,  0.877498880000000,  0.929839820000000 ]    mass: 44.955912  - symbol: Sc # 14    coordinates: [  0.877498880000000,  0.129947100000000,  0.429839820000000 ]    mass: 44.955912  - symbol: Sc # 15    coordinates: [  0.789255290000000,  0.539533190000000,  0.947182700000000 ]    mass: 44.955912  - symbol: Sc # 16    coordinates: [  0.539533190000000,  0.789255290000000,  0.447182700000000 ]    mass: 44.955912  - symbol: Sc # 17    coordinates: [  0.791542440000000,  0.546103640000000,  0.805676010000000 ]    mass: 44.955912  - symbol: Sc # 18    coordinates: [  0.546103640000000,  0.791542440000000,  0.305676010000000 ]    mass: 44.955912  - symbol: O  # 19    coordinates: [  0.202078690000000,  0.102089870000000,  0.497362320000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.102089870000000,  0.202078690000000,  0.997362320000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.361677930000000,  0.974990490000000,  0.625288900000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.974990490000000,  0.361677930000000,  0.125288900000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.316537080000000,  0.116756420000000,  0.248744260000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.116756420000000,  0.316537080000000,  0.748744260000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.227683060000000,  0.522467280000000,  0.620447660000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.522467280000000,  0.227683060000000,  0.120447660000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.782209780000000,  0.111246000000000,  0.624409590000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.111246000000000,  0.782209780000000,  0.124409590000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.548840150000000,  0.451159850000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.451159850000000,  0.548840150000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.888754000000000,  0.217790220000000,  0.875590410000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.217790220000000,  0.888754000000000,  0.375590410000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.477532720000000,  0.772316940000000,  0.879552340000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.772316940000000,  0.477532720000000,  0.379552340000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.683462920000000,  0.883243580000000,  0.751255740000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.883243580000000,  0.683462920000000,  0.251255740000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.025009510000000,  0.638322070000000,  0.874711100000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.638322070000000,  0.025009510000000,  0.374711100000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.797921310000000,  0.897910130000000,  0.502637680000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.897910130000000,  0.797921310000000,  0.002637680000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.103600210217767,    -0.175563671438832,     0.000522226745460 ] # a*  - [     0.103600210217767,     0.175563671438832,     0.000522226745460 ] # b*  - [     0.000026795202309,     0.000000000000000,     0.049415293963731 ] # c*unit_cell:  lattice:  - [     9.652516450000000,     0.000000000000000,    -0.005234030000000 ] # a  - [     0.000000000000000,     5.695939210000000,     0.000000000000000 ] # b  - [    -0.102008950000000,     0.000000000000000,    20.236705140000002 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.335596140000000,  0.880643720000000,  0.854291980000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.335596140000000,  0.119356280000000,  0.354291980000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.500000000000000,  0.378896870000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.500000000000000,  0.621103130000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.664403860000000,  0.119356280000000,  0.145708020000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.664403860000000,  0.880643720000000,  0.645708020000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 7    coordinates: [  0.835596140000000,  0.380643720000000,  0.854291980000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 8    coordinates: [  0.835596140000000,  0.619356280000000,  0.354291980000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 9    coordinates: [  0.000000000000000,  0.878896870000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 10    coordinates: [  0.000000000000000,  0.121103130000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 11    coordinates: [  0.164403860000000,  0.619356280000000,  0.145708020000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 12    coordinates: [  0.164403860000000,  0.380643720000000,  0.645708020000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sc # 13    coordinates: [  0.331176960000000,  0.877280600000000,  0.694323990000000 ]    mass: 44.955912    reduced_to: 13  - symbol: Sc # 14    coordinates: [  0.331176960000000,  0.122719400000000,  0.194323990000000 ]    mass: 44.955912    reduced_to: 14  - symbol: Sc # 15    coordinates: [  0.335605760000000,  0.875138950000000,  0.552817300000000 ]    mass: 44.955912    reduced_to: 15  - symbol: Sc # 16    coordinates: [  0.335605760000000,  0.124861050000000,  0.052817300000000 ]    mass: 44.955912    reduced_to: 16  - symbol: Sc # 17    coordinates: [  0.496277010000000,  0.373775890000000,  0.570160180000000 ]    mass: 44.955912    reduced_to: 17  - symbol: Sc # 18    coordinates: [  0.496277010000000,  0.626224110000000,  0.070160180000000 ]    mass: 44.955912    reduced_to: 18  - symbol: Sc # 19    coordinates: [  0.503722990000000,  0.373775890000000,  0.929839820000000 ]    mass: 44.955912    reduced_to: 19  - symbol: Sc # 20    coordinates: [  0.503722990000000,  0.626224110000000,  0.429839820000000 ]    mass: 44.955912    reduced_to: 20  - symbol: Sc # 21    coordinates: [  0.664394240000000,  0.875138950000000,  0.947182700000000 ]    mass: 44.955912    reduced_to: 21  - symbol: Sc # 22    coordinates: [  0.664394240000000,  0.124861050000000,  0.447182700000000 ]    mass: 44.955912    reduced_to: 22  - symbol: Sc # 23    coordinates: [  0.668823040000000,  0.877280600000000,  0.805676010000000 ]    mass: 44.955912    reduced_to: 23  - symbol: Sc # 24    coordinates: [  0.668823040000000,  0.122719400000000,  0.305676010000000 ]    mass: 44.955912    reduced_to: 24  - symbol: Sc # 25    coordinates: [  0.831176960000000,  0.377280600000000,  0.694323990000000 ]    mass: 44.955912    reduced_to: 13  - symbol: Sc # 26    coordinates: [  0.831176960000000,  0.622719400000000,  0.194323990000000 ]    mass: 44.955912    reduced_to: 14  - symbol: Sc # 27    coordinates: [  0.835605760000000,  0.375138950000000,  0.552817300000000 ]    mass: 44.955912    reduced_to: 15  - symbol: Sc # 28    coordinates: [  0.835605760000000,  0.624861050000000,  0.052817300000000 ]    mass: 44.955912    reduced_to: 16  - symbol: Sc # 29    coordinates: [  0.996277010000000,  0.873775890000000,  0.570160180000000 ]    mass: 44.955912    reduced_to: 17  - symbol: Sc # 30    coordinates: [  0.996277010000000,  0.126224110000000,  0.070160180000000 ]    mass: 44.955912    reduced_to: 18  - symbol: Sc # 31    coordinates: [  0.003722990000000,  0.873775890000000,  0.929839820000000 ]    mass: 44.955912    reduced_to: 19  - symbol: Sc # 32    coordinates: [  0.003722990000000,  0.126224110000000,  0.429839820000000 ]    mass: 44.955912    reduced_to: 20  - symbol: Sc # 33    coordinates: [  0.164394240000000,  0.375138950000000,  0.947182700000000 ]    mass: 44.955912    reduced_to: 21  - symbol: Sc # 34    coordinates: [  0.164394240000000,  0.624861050000000,  0.447182700000000 ]    mass: 44.955912    reduced_to: 22  - symbol: Sc # 35    coordinates: [  0.168823040000000,  0.377280600000000,  0.805676010000000 ]    mass: 44.955912    reduced_to: 23  - symbol: Sc # 36    coordinates: [  0.168823040000000,  0.622719400000000,  0.305676010000000 ]    mass: 44.955912    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.152084280000000,  0.950005590000000,  0.497362320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.152084280000000,  0.049994410000000,  0.997362320000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.668334210000000,  0.306656280000000,  0.625288900000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.668334210000000,  0.693343720000000,  0.125288900000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.216646750000000,  0.900109670000000,  0.248744260000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.216646750000000,  0.099890330000000,  0.748744260000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.375075170000000,  0.147392110000000,  0.620447660000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.375075170000000,  0.852607890000000,  0.120447660000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.446727890000000,  0.664518110000000,  0.624409590000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.446727890000000,  0.335481890000000,  0.124409590000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.951159850000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.048840150000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.553272110000000,  0.664518110000000,  0.875590410000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.553272110000000,  0.335481890000000,  0.375590410000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.624924830000000,  0.147392110000000,  0.879552340000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.624924830000000,  0.852607890000000,  0.379552340000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.783353250000000,  0.099890330000000,  0.751255740000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.783353250000000,  0.900109670000000,  0.251255740000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.331665790000000,  0.306656280000000,  0.874711100000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.331665790000000,  0.693343720000000,  0.374711100000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.847915720000000,  0.049994410000000,  0.502637680000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.847915720000000,  0.950005590000000,  0.002637680000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.652084280000000,  0.450005590000000,  0.497362320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.652084280000000,  0.549994410000000,  0.997362320000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.168334210000000,  0.806656280000000,  0.625288900000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.168334210000000,  0.193343720000000,  0.125288900000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.716646750000000,  0.400109670000000,  0.248744260000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.716646750000000,  0.599890330000000,  0.748744260000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.875075170000000,  0.647392110000000,  0.620447660000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.875075170000000,  0.352607890000000,  0.120447660000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.946727890000000,  0.164518110000000,  0.624409590000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.946727890000000,  0.835481890000000,  0.124409590000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.451159850000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.000000000000000,  0.548840150000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.053272110000000,  0.164518110000000,  0.875590410000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.053272110000000,  0.835481890000000,  0.375590410000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.124924830000000,  0.647392110000000,  0.879552340000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.124924830000000,  0.352607890000000,  0.379552340000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.283353250000000,  0.599890330000000,  0.751255740000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.283353250000000,  0.400109670000000,  0.251255740000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 81    coordinates: [  0.831665790000000,  0.806656280000000,  0.874711100000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.831665790000000,  0.193343720000000,  0.374711100000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 83    coordinates: [  0.347915720000000,  0.549994410000000,  0.502637680000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 84    coordinates: [  0.347915720000000,  0.450005590000000,  0.002637680000000 ]    mass: 15.999400    reduced_to: 60supercell:  lattice:  - [     9.652516450000000,     0.000000000000000,    -0.005234030000000 ] # a  - [     0.000000000000000,     5.695939210000000,     0.000000000000000 ] # b  - [    -0.102008950000000,     0.000000000000000,    20.236705140000002 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.335596140000000,  0.880643720000000,  0.854291980000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.335596140000000,  0.119356280000000,  0.354291980000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.500000000000000,  0.378896870000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.500000000000000,  0.621103130000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.664403860000000,  0.119356280000000,  0.145708020000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.664403860000000,  0.880643720000000,  0.645708020000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 7    coordinates: [  0.835596140000000,  0.380643720000000,  0.854291980000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 8    coordinates: [  0.835596140000000,  0.619356280000000,  0.354291980000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 9    coordinates: [  0.000000000000000,  0.878896870000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 10    coordinates: [  0.000000000000000,  0.121103130000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 11    coordinates: [  0.164403860000000,  0.619356280000000,  0.145708020000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 12    coordinates: [  0.164403860000000,  0.380643720000000,  0.645708020000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sc # 13    coordinates: [  0.331176960000000,  0.877280600000000,  0.694323990000000 ]    mass: 44.955912    reduced_to: 13  - symbol: Sc # 14    coordinates: [  0.331176960000000,  0.122719400000000,  0.194323990000000 ]    mass: 44.955912    reduced_to: 14  - symbol: Sc # 15    coordinates: [  0.335605760000000,  0.875138950000000,  0.552817300000000 ]    mass: 44.955912    reduced_to: 15  - symbol: Sc # 16    coordinates: [  0.335605760000000,  0.124861050000000,  0.052817300000000 ]    mass: 44.955912    reduced_to: 16  - symbol: Sc # 17    coordinates: [  0.496277010000000,  0.373775890000000,  0.570160180000000 ]    mass: 44.955912    reduced_to: 17  - symbol: Sc # 18    coordinates: [  0.496277010000000,  0.626224110000000,  0.070160180000000 ]    mass: 44.955912    reduced_to: 18  - 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