# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6e82929-9f66-4aa0-86c9-fb10d93de1f8/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 ScBiO3 / C2/c (15) / materials id 555769](https://mdr.nims.go.jp/datasets/cb24d8a9-eed8-4317-99d6-10bebadfd404)

## 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,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.912933805000000,    -2.886932685000000,     0.012128305000000 ] # a  - [     4.912933805000000,     2.886932685000000,     0.012128305000000 ] # b  - [    -3.213686850000000,     0.000000000000000,     9.489237680000000 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 2    coordinates: [  0.241930680000000,  0.758069320000000,  0.250000000000000 ]    mass: 44.955912  - symbol: Sc # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 4    coordinates: [  0.758069320000000,  0.241930680000000,  0.750000000000000 ]    mass: 44.955912  - symbol: Bi # 5    coordinates: [  0.670393210000000,  0.060853990000000,  0.371011320000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.060853990000000,  0.670393210000000,  0.871011320000000 ]    mass: 208.980400  - symbol: Bi # 7    coordinates: [  0.329606790000000,  0.939146010000000,  0.628988680000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.939146010000000,  0.329606790000000,  0.128988680000000 ]    mass: 208.980400  - symbol: O  # 9    coordinates: [  0.818178210000000,  0.882119070000000,  0.167500330000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.260887780000000,  0.896455740000000,  0.079210210000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.380862830000000,  0.301220830000000,  0.627883480000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.117880930000000,  0.181821790000000,  0.332499670000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.698779170000000,  0.619137170000000,  0.872116520000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.619137170000000,  0.698779170000000,  0.372116520000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.896455740000000,  0.260887780000000,  0.579210210000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.103544260000000,  0.739112220000000,  0.420789790000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.181821790000000,  0.117880930000000,  0.832499670000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.301220830000000,  0.380862830000000,  0.127883480000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.739112220000000,  0.103544260000000,  0.920789790000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.882119070000000,  0.818178210000000,  0.667500330000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.101687167956578,    -0.173194201097211,     0.034438036594294 ] # a*  - [     0.101687167956578,     0.173194201097211,     0.034438036594294 ] # b*  - [    -0.000259935103146,     0.000000000000000,     0.105294511916701 ] # c*unit_cell:  lattice:  - [     9.825867610000000,     0.000000000000000,     0.024256610000000 ] # a  - [     0.000000000000000,     5.773865370000000,     0.000000000000000 ] # b  - [    -3.213686850000000,     0.000000000000000,     9.489237680000000 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 2    coordinates: [  0.500000000000000,  0.258069320000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 4    coordinates: [  0.500000000000000,  0.741930680000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 6    coordinates: [  0.000000000000000,  0.758069320000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 8    coordinates: [  0.000000000000000,  0.241930680000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Bi # 9    coordinates: [  0.865623600000000,  0.195230390000000,  0.371011320000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.365623600000000,  0.304769610000000,  0.871011320000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.634376400000000,  0.304769610000000,  0.628988680000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.134376400000000,  0.195230390000000,  0.128988680000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.365623600000000,  0.695230390000000,  0.371011320000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 14    coordinates: [  0.865623600000000,  0.804769610000000,  0.871011320000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 15    coordinates: [  0.134376400000000,  0.804769610000000,  0.628988680000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 16    coordinates: [  0.634376400000000,  0.695230390000000,  0.128988680000000 ]    mass: 208.980400    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.350148640000000,  0.531970430000000,  0.167500330000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.578671760000000,  0.317783980000000,  0.079210210000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.341041830000000,  0.960179000000000,  0.627883480000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.649851360000000,  0.531970430000000,  0.332499670000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.658958170000000,  0.960179000000000,  0.872116520000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.658958170000000,  0.039821000000000,  0.372116520000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.078671760000000,  0.182216020000000,  0.579210210000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.421328240000000,  0.317783980000000,  0.420789790000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.649851360000000,  0.468029570000000,  0.832499670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.341041830000000,  0.039821000000000,  0.127883480000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.921328240000000,  0.182216020000000,  0.920789790000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.350148640000000,  0.468029570000000,  0.667500330000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.850148640000000,  0.031970430000000,  0.167500330000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.078671760000000,  0.817783980000000,  0.079210210000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.841041830000000,  0.460179000000000,  0.627883480000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.149851360000000,  0.031970430000000,  0.332499670000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.158958170000000,  0.460179000000000,  0.872116520000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.158958170000000,  0.539821000000000,  0.372116520000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.578671760000000,  0.682216020000000,  0.579210210000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.921328240000000,  0.817783980000000,  0.420789790000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.149851360000000,  0.968029570000000,  0.832499670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.841041830000000,  0.539821000000000,  0.127883480000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.421328240000000,  0.682216020000000,  0.920789790000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.850148640000000,  0.968029570000000,  0.667500330000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [     9.825867610000000,     0.000000000000000,     0.024256610000000 ] # a  - [     0.000000000000000,    11.547730740000000,     0.000000000000000 ] # b  - [    -3.213686850000000,     0.000000000000000,     9.489237680000000 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 2    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 3    coordinates: [  0.500000000000000,  0.129034660000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 4    coordinates: [  0.500000000000000,  0.629034660000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 5    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 5  - symbol: Sc # 6    coordinates: [  0.250000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 5  - symbol: Sc # 7    coordinates: [  0.500000000000000,  0.370965340000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 7  - symbol: Sc # 8    coordinates: [  0.500000000000000,  0.870965340000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 7  - symbol: Sc # 9    coordinates: [  0.250000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 10    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 11    coordinates: [  0.000000000000000,  0.379034660000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 12    coordinates: [  0.000000000000000,  0.879034660000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 13    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 5  - symbol: Sc # 14    coordinates: [  0.750000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 5  - symbol: Sc # 15    coordinates: [  0.000000000000000,  0.120965340000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 7  - symbol: Sc # 16    coordinates: [  0.000000000000000,  0.620965340000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 7  - symbol: Bi # 17    coordinates: [  0.865623600000000,  0.097615195000000,  0.371011320000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.865623600000000,  0.597615195000000,  0.371011320000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 19    coordinates: [  0.365623600000000,  0.152384805000000,  0.871011320000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.365623600000000,  0.652384805000000,  0.871011320000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 21    coordinates: [  0.634376400000000,  0.152384805000000,  0.628988680000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 22    coordinates: [  0.634376400000000,  0.652384805000000,  0.628988680000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 23    coordinates: [  0.134376400000000,  0.097615195000000,  0.128988680000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 24    coordinates: [  0.134376400000000,  0.597615195000000,  0.128988680000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 25    coordinates: [  0.365623600000000,  0.347615195000000,  0.371011320000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 26    coordinates: [  0.365623600000000,  0.847615195000000,  0.371011320000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 27    coordinates: [  0.865623600000000,  0.402384805000000,  0.871011320000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 28    coordinates: [  0.865623600000000,  0.902384805000000,  0.871011320000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 29    coordinates: [  0.134376400000000,  0.402384805000000,  0.628988680000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 30    coordinates: [  0.134376400000000,  0.902384805000000,  0.628988680000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 31    coordinates: [  0.634376400000000,  0.347615195000000,  0.128988680000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 32    coordinates: [  0.634376400000000,  0.847615195000000,  0.128988680000000 ]    mass: 208.980400    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.350148640000000,  0.265985215000000,  0.167500330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.350148640000000,  0.765985215000000,  0.167500330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.578671760000000,  0.158891990000000,  0.079210210000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.578671760000000,  0.658891990000000,  0.079210210000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.341041830000000,  0.480089500000000,  0.627883480000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.341041830000000,  0.980089500000000,  0.627883480000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.649851360000000,  0.265985215000000,  0.332499670000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.649851360000000,  0.765985215000000,  0.332499670000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.658958170000000,  0.480089500000000,  0.872116520000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.658958170000000,  0.980089500000000,  0.872116520000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.658958170000000,  0.019910500000000,  0.372116520000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.658958170000000,  0.519910500000000,  0.372116520000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.078671760000000,  0.091108010000000,  0.579210210000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.078671760000000,  0.591108010000000,  0.579210210000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.421328240000000,  0.158891990000000,  0.420789790000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.421328240000000,  0.658891990000000,  0.420789790000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.649851360000000,  0.234014785000000,  0.832499670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.649851360000000,  0.734014785000000,  0.832499670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.341041830000000,  0.019910500000000,  0.127883480000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.341041830000000,  0.519910500000000,  0.127883480000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.921328240000000,  0.091108010000000,  0.920789790000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.921328240000000,  0.591108010000000,  0.920789790000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.350148640000000,  0.234014785000000,  0.667500330000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.350148640000000,  0.734014785000000,  0.667500330000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.850148640000000,  0.015985215000000,  0.167500330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.850148640000000,  0.515985215000000,  0.167500330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.078671760000000,  0.408891990000000,  0.079210210000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.078671760000000,  0.908891990000000,  0.079210210000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.841041830000000,  0.230089500000000,  0.627883480000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.841041830000000,  0.730089500000000,  0.627883480000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.149851360000000,  0.015985215000000,  0.332499670000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.149851360000000,  0.515985215000000,  0.332499670000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.158958170000000,  0.230089500000000,  0.872116520000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.158958170000000,  0.730089500000000,  0.872116520000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.158958170000000,  0.269910500000000,  0.372116520000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.158958170000000,  0.769910500000000,  0.372116520000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 69    coordinates: [  0.578671760000000,  0.341108010000000,  0.579210210000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.578671760000000,  0.841108010000000,  0.579210210000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.921328240000000,  0.408891990000000,  0.420789790000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.921328240000000,  0.908891990000000,  0.420789790000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 73    coordinates: [  0.149851360000000,  0.484014785000000,  0.832499670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.149851360000000,  0.984014785000000,  0.832499670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 75    coordinates: [  0.841041830000000,  0.269910500000000,  0.127883480000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.841041830000000,  0.769910500000000,  0.127883480000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 77    coordinates: [  0.421328240000000,  0.341108010000000,  0.920789790000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.421328240000000,  0.841108010000000,  0.920789790000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 79    coordinates: [  0.850148640000000,  0.484014785000000,  0.667500330000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.850148640000000,  0.984014785000000,  0.667500330000000 ]    mass: 15.999400    reduced_to: 55displacements:- atom:    1  displacement:    [   0.0099999695290206,  0.0000000000000000,  0.0000246864063821 ]  forces:  - [  -0.1288876900000000,  0.0285083400000000,  0.0018240300000000 ]  - 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