# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/feb57ace-4852-40ed-89be-0a444faeddd0/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 Ca3In2(SiO4)3 / Ia-3d (230) / materials id 14052](https://mdr.nims.go.jp/datasets/fae80055-8d41-4951-981f-31b60fc4b485)

## 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: "Ia-3d"  number: 230  Hall_symbol: "-I 4bd 2c 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -6.159860300000000,     6.159860300000000,     6.159860300000000 ] # a  - [     6.159860300000000,    -6.159860300000000,     6.159860300000000 ] # b  - [     6.159860300000000,     6.159860300000000,    -6.159860300000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.621516550000000,  0.406378420000000,  0.107190110000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.715138130000000,  0.514326440000000,  0.621516550000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.107190110000000,  0.985673560000000,  0.700811690000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.799188310000000,  0.784861870000000,  0.406378420000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.700811690000000,  0.107190110000000,  0.985673560000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.514326440000000,  0.621516550000000,  0.715138130000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.406378420000000,  0.799188310000000,  0.784861870000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.514326440000000,  0.392809890000000,  0.799188310000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.715138130000000,  0.700811690000000,  0.093621580000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.093621580000000,  0.715138130000000,  0.700811690000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.784861870000000,  0.878483450000000,  0.985673560000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.406378420000000,  0.107190110000000,  0.621516550000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.107190110000000,  0.621516550000000,  0.406378420000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.392809890000000,  0.799188310000000,  0.514326440000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.985673560000000,  0.784861870000000,  0.878483450000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.700811690000000,  0.093621580000000,  0.715138130000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.392809890000000,  0.093621580000000,  0.878483450000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.878483450000000,  0.985673560000000,  0.784861870000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.621516550000000,  0.715138130000000,  0.514326440000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.799188310000000,  0.514326440000000,  0.392809890000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.985673560000000,  0.700811690000000,  0.107190110000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.784861870000000,  0.406378420000000,  0.799188310000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.878483450000000,  0.392809890000000,  0.093621580000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.093621580000000,  0.878483450000000,  0.392809890000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.378483450000000,  0.593621580000000,  0.892809890000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.284861870000000,  0.485673560000000,  0.378483450000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.892809890000000,  0.014326440000000,  0.299188310000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.200811690000000,  0.215138130000000,  0.593621580000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.299188310000000,  0.892809890000000,  0.014326440000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.485673560000000,  0.378483450000000,  0.284861870000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.593621580000000,  0.200811690000000,  0.215138130000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.485673560000000,  0.607190110000000,  0.200811690000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.284861870000000,  0.299188310000000,  0.906378420000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.906378420000000,  0.284861870000000,  0.299188310000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.215138130000000,  0.121516550000000,  0.014326440000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.593621580000000,  0.892809890000000,  0.378483450000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.892809890000000,  0.378483450000000,  0.593621580000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.607190110000000,  0.200811690000000,  0.485673560000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.014326440000000,  0.215138130000000,  0.121516550000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.299188310000000,  0.906378420000000,  0.284861870000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.607190110000000,  0.906378420000000,  0.121516550000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.121516550000000,  0.014326440000000,  0.215138130000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.378483450000000,  0.284861870000000,  0.485673560000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.200811690000000,  0.485673560000000,  0.607190110000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.014326440000000,  0.299188310000000,  0.892809890000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.215138130000000,  0.593621580000000,  0.200811690000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.121516550000000,  0.607190110000000,  0.906378420000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.906378420000000,  0.121516550000000,  0.607190110000000 ]    mass: 15.999400  - symbol: Si # 49    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 50    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 28.085500  - symbol: Si # 51    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 52    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 28.085500  - symbol: Si # 53    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 28.085500  - symbol: Si # 54    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 28.085500  - symbol: Si # 55    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 28.085500  - symbol: Si # 56    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 28.085500  - symbol: Si # 57    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 28.085500  - symbol: Si # 58    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 28.085500  - symbol: Si # 59    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 28.085500  - symbol: Si # 60    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 28.085500  - symbol: Ca # 61    coordinates: [  0.625000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 40.078000  - symbol: Ca # 62    coordinates: [  0.875000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 40.078000  - symbol: Ca # 63    coordinates: [  0.250000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 40.078000  - symbol: Ca # 64    coordinates: [  0.750000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 40.078000  - symbol: Ca # 65    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 40.078000  - symbol: Ca # 66    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 40.078000  - symbol: Ca # 67    coordinates: [  0.375000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 40.078000  - symbol: Ca # 68    coordinates: [  0.125000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 40.078000  - symbol: Ca # 69    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 40.078000  - symbol: Ca # 70    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 40.078000  - symbol: Ca # 71    coordinates: [  0.625000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 40.078000  - symbol: Ca # 72    coordinates: [  0.125000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 40.078000  - symbol: In # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 74    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 75    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 77    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 78    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 80    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.081170672003714,     0.081170672003714 ] # a*  - [     0.081170672003714,     0.000000000000000,     0.081170672003714 ] # b*  - [     0.081170672003714,     0.081170672003714,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.319720600000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.319720600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.319720600000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.446025990000000,  0.661164120000000,  0.960352430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.710352430000000,  0.911164120000000,  0.803974010000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.289647570000000,  0.411164120000000,  0.696025990000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.196025990000000,  0.210352430000000,  0.588835880000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.196025990000000,  0.789647570000000,  0.911164120000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.911164120000000,  0.803974010000000,  0.710352430000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.088835880000000,  0.696025990000000,  0.710352430000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.338835880000000,  0.460352430000000,  0.053974010000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.039647570000000,  0.053974010000000,  0.661164120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.161164120000000,  0.539647570000000,  0.553974010000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.039647570000000,  0.946025990000000,  0.838835880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.161164120000000,  0.460352430000000,  0.946025990000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.460352430000000,  0.946025990000000,  0.161164120000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.960352430000000,  0.553974010000000,  0.838835880000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.838835880000000,  0.039647570000000,  0.946025990000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.053974010000000,  0.661164120000000,  0.039647570000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.289647570000000,  0.588835880000000,  0.803974010000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.946025990000000,  0.838835880000000,  0.039647570000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.803974010000000,  0.710352430000000,  0.911164120000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.053974010000000,  0.338835880000000,  0.460352430000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.911164120000000,  0.196025990000000,  0.789647570000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.210352430000000,  0.588835880000000,  0.196025990000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.303974010000000,  0.789647570000000,  0.088835880000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.588835880000000,  0.803974010000000,  0.289647570000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.053974010000000,  0.838835880000000,  0.539647570000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.789647570000000,  0.588835880000000,  0.696025990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.210352430000000,  0.088835880000000,  0.803974010000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.303974010000000,  0.289647570000000,  0.911164120000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.303974010000000,  0.710352430000000,  0.588835880000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.588835880000000,  0.696025990000000,  0.789647570000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.411164120000000,  0.803974010000000,  0.789647570000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.161164120000000,  0.039647570000000,  0.446025990000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.460352430000000,  0.446025990000000,  0.838835880000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.338835880000000,  0.960352430000000,  0.946025990000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.460352430000000,  0.553974010000000,  0.661164120000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.338835880000000,  0.039647570000000,  0.553974010000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.039647570000000,  0.553974010000000,  0.338835880000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.539647570000000,  0.946025990000000,  0.661164120000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.661164120000000,  0.460352430000000,  0.553974010000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.446025990000000,  0.838835880000000,  0.460352430000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.210352430000000,  0.911164120000000,  0.696025990000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.553974010000000,  0.661164120000000,  0.460352430000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.696025990000000,  0.789647570000000,  0.588835880000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.446025990000000,  0.161164120000000,  0.039647570000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.588835880000000,  0.303974010000000,  0.710352430000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.289647570000000,  0.911164120000000,  0.303974010000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.196025990000000,  0.710352430000000,  0.411164120000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.911164120000000,  0.696025990000000,  0.210352430000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.946025990000000,  0.161164120000000,  0.460352430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.210352430000000,  0.411164120000000,  0.303974010000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.789647570000000,  0.911164120000000,  0.196025990000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.696025990000000,  0.710352430000000,  0.088835880000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.696025990000000,  0.289647570000000,  0.411164120000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.411164120000000,  0.303974010000000,  0.210352430000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.588835880000000,  0.196025990000000,  0.210352430000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.838835880000000,  0.960352430000000,  0.553974010000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.539647570000000,  0.553974010000000,  0.161164120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.661164120000000,  0.039647570000000,  0.053974010000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.539647570000000,  0.446025990000000,  0.338835880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.661164120000000,  0.960352430000000,  0.446025990000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.960352430000000,  0.446025990000000,  0.661164120000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.460352430000000,  0.053974010000000,  0.338835880000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 63    coordinates: [  0.338835880000000,  0.539647570000000,  0.446025990000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 64    coordinates: [  0.553974010000000,  0.161164120000000,  0.539647570000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 65    coordinates: [  0.789647570000000,  0.088835880000000,  0.303974010000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.446025990000000,  0.338835880000000,  0.539647570000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 67    coordinates: [  0.303974010000000,  0.210352430000000,  0.411164120000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 68    coordinates: [  0.553974010000000,  0.838835880000000,  0.960352430000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 69    coordinates: [  0.411164120000000,  0.696025990000000,  0.289647570000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.710352430000000,  0.088835880000000,  0.696025990000000 ]    mass: 15.999400    reduced_to: 22  - 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