# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6cfd58e1-5ab3-4087-ac75-26bd121d1b12/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 Lu2Si2O7 / P4_12_12 (92) / materials id 18385](https://mdr.nims.go.jp/datasets/b7666704-5dfb-4db4-9db5-fcb8344fef49)

## 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: "P4_12_12"  number: 92  Hall_symbol: "P 4abw 2nw"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.511160440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.511160440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.879033690000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.861086760000000,  0.310338480000000,  0.952815290000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.138913240000000,  0.689661520000000,  0.452815290000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.310338480000000,  0.861086760000000,  0.047184710000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.810338480000000,  0.638913240000000,  0.702815290000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.189661520000000,  0.361086760000000,  0.202815290000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.638913240000000,  0.810338480000000,  0.297184710000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.361086760000000,  0.189661520000000,  0.797184710000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.689661520000000,  0.138913240000000,  0.547184710000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.664515160000000,  0.943440570000000,  0.927195030000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.335484840000000,  0.056559430000000,  0.427195030000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.943440570000000,  0.664515160000000,  0.072804970000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.443440570000000,  0.835484840000000,  0.677195030000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.556559430000000,  0.164515160000000,  0.177195030000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.835484840000000,  0.443440570000000,  0.322804970000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.164515160000000,  0.556559430000000,  0.822804970000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.056559430000000,  0.335484840000000,  0.572804970000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.814509350000000,  0.185490650000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.314509350000000,  0.314509350000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.685490650000000,  0.685490650000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.185490650000000,  0.814509350000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.070733000000000,  0.968419140000000,  0.623826060000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.531580860000000,  0.570733000000000,  0.873826060000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.468419140000000,  0.429267000000000,  0.373826060000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.570733000000000,  0.531580860000000,  0.126173940000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.429267000000000,  0.468419140000000,  0.626173940000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.929267000000000,  0.031580860000000,  0.123826060000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.968419140000000,  0.070733000000000,  0.376173940000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.031580860000000,  0.929267000000000,  0.876173940000000 ]    mass: 15.999400  - symbol: Si # 29    coordinates: [  0.848380430000000,  0.099279920000000,  0.879263140000000 ]    mass: 28.085500  - symbol: Si # 30    coordinates: [  0.151619570000000,  0.900720080000000,  0.379263140000000 ]    mass: 28.085500  - symbol: Si # 31    coordinates: [  0.099279920000000,  0.848380430000000,  0.120736860000000 ]    mass: 28.085500  - symbol: Si # 32    coordinates: [  0.599279920000000,  0.651619570000000,  0.629263140000000 ]    mass: 28.085500  - symbol: Si # 33    coordinates: [  0.400720080000000,  0.348380430000000,  0.129263140000000 ]    mass: 28.085500  - symbol: Si # 34    coordinates: [  0.651619570000000,  0.599279920000000,  0.370736860000000 ]    mass: 28.085500  - symbol: Si # 35    coordinates: [  0.348380430000000,  0.400720080000000,  0.870736860000000 ]    mass: 28.085500  - symbol: Si # 36    coordinates: [  0.900720080000000,  0.151619570000000,  0.620736860000000 ]    mass: 28.085500  - symbol: Lu # 37    coordinates: [  0.646058380000000,  0.126527870000000,  0.365388000000000 ]    mass: 174.966800  - symbol: Lu # 38    coordinates: [  0.353941620000000,  0.873472130000000,  0.865388000000000 ]    mass: 174.966800  - symbol: Lu # 39    coordinates: [  0.126527870000000,  0.646058380000000,  0.634612000000000 ]    mass: 174.966800  - symbol: Lu # 40    coordinates: [  0.626527870000000,  0.853941620000000,  0.115388000000000 ]    mass: 174.966800  - symbol: Lu # 41    coordinates: [  0.373472130000000,  0.146058380000000,  0.615388000000000 ]    mass: 174.966800  - symbol: Lu # 42    coordinates: [  0.853941620000000,  0.626527870000000,  0.884612000000000 ]    mass: 174.966800  - symbol: Lu # 43    coordinates: [  0.146058380000000,  0.373472130000000,  0.384612000000000 ]    mass: 174.966800  - symbol: Lu # 44    coordinates: [  0.873472130000000,  0.353941620000000,  0.134612000000000 ]    mass: 174.966800  reciprocal_lattice: # without 2pi  - [     0.153582454189994,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.153582454189994,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.084181931468198 ] # c*unit_cell:  lattice:  - [     6.511160440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.511160440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.879033690000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.861086760000000,  0.310338480000000,  0.952815290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.138913240000000,  0.689661520000000,  0.452815290000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.310338480000000,  0.861086760000000,  0.047184710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.810338480000000,  0.638913240000000,  0.702815290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.189661520000000,  0.361086760000000,  0.202815290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.638913240000000,  0.810338480000000,  0.297184710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.361086760000000,  0.189661520000000,  0.797184710000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.689661520000000,  0.138913240000000,  0.547184710000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.664515160000000,  0.943440570000000,  0.927195030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.335484840000000,  0.056559430000000,  0.427195030000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.943440570000000,  0.664515160000000,  0.072804970000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.443440570000000,  0.835484840000000,  0.677195030000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.556559430000000,  0.164515160000000,  0.177195030000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.835484840000000,  0.443440570000000,  0.322804970000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.164515160000000,  0.556559430000000,  0.822804970000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.056559430000000,  0.335484840000000,  0.572804970000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.814509350000000,  0.185490650000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.314509350000000,  0.314509350000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.685490650000000,  0.685490650000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.185490650000000,  0.814509350000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.070733000000000,  0.968419140000000,  0.623826060000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.531580860000000,  0.570733000000000,  0.873826060000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.468419140000000,  0.429267000000000,  0.373826060000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.570733000000000,  0.531580860000000,  0.126173940000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.429267000000000,  0.468419140000000,  0.626173940000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.929267000000000,  0.031580860000000,  0.123826060000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.968419140000000,  0.070733000000000,  0.376173940000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.031580860000000,  0.929267000000000,  0.876173940000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Si # 29    coordinates: [  0.848380430000000,  0.099279920000000,  0.879263140000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.151619570000000,  0.900720080000000,  0.379263140000000 ]    mass: 28.085500    reduced_to: 30  - symbol: Si # 31    coordinates: [  0.099279920000000,  0.848380430000000,  0.120736860000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.599279920000000,  0.651619570000000,  0.629263140000000 ]    mass: 28.085500    reduced_to: 32  - symbol: Si # 33    coordinates: [  0.400720080000000,  0.348380430000000,  0.129263140000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.651619570000000,  0.599279920000000,  0.370736860000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Si # 35    coordinates: [  0.348380430000000,  0.400720080000000,  0.870736860000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.900720080000000,  0.151619570000000,  0.620736860000000 ]    mass: 28.085500    reduced_to: 36  - symbol: Lu # 37    coordinates: [  0.646058380000000,  0.126527870000000,  0.365388000000000 ]    mass: 174.966800    reduced_to: 37  - symbol: Lu # 38    coordinates: [  0.353941620000000,  0.873472130000000,  0.865388000000000 ]    mass: 174.966800    reduced_to: 38  - symbol: Lu # 39    coordinates: [  0.126527870000000,  0.646058380000000,  0.634612000000000 ]    mass: 174.966800    reduced_to: 39  - symbol: Lu # 40    coordinates: [  0.626527870000000,  0.853941620000000,  0.115388000000000 ]    mass: 174.966800    reduced_to: 40  - symbol: Lu # 41    coordinates: [  0.373472130000000,  0.146058380000000,  0.615388000000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 42    coordinates: [  0.853941620000000,  0.626527870000000,  0.884612000000000 ]    mass: 174.966800    reduced_to: 42  - symbol: Lu # 43    coordinates: [  0.146058380000000,  0.373472130000000,  0.384612000000000 ]    mass: 174.966800    reduced_to: 43  - symbol: Lu # 44    coordinates: [  0.873472130000000,  0.353941620000000,  0.134612000000000 ]    mass: 174.966800    reduced_to: 44supercell:  lattice:  - [     6.511160440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.511160440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.879033690000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.861086760000000,  0.310338480000000,  0.952815290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.138913240000000,  0.689661520000000,  0.452815290000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.310338480000000,  0.861086760000000,  0.047184710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.810338480000000,  0.638913240000000,  0.702815290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.189661520000000,  0.361086760000000,  0.202815290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.638913240000000,  0.810338480000000,  0.297184710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.361086760000000,  0.189661520000000,  0.797184710000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.689661520000000,  0.138913240000000,  0.547184710000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.664515160000000,  0.943440570000000,  0.927195030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.335484840000000,  0.056559430000000,  0.427195030000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.943440570000000,  0.664515160000000,  0.072804970000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.443440570000000,  0.835484840000000,  0.677195030000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.556559430000000,  0.164515160000000,  0.177195030000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.835484840000000,  0.443440570000000,  0.322804970000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.164515160000000,  0.556559430000000,  0.822804970000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.056559430000000,  0.335484840000000,  0.572804970000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.814509350000000,  0.185490650000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.314509350000000,  0.314509350000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.685490650000000,  0.685490650000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.185490650000000,  0.814509350000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.070733000000000,  0.968419140000000,  0.623826060000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.531580860000000,  0.570733000000000,  0.873826060000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.468419140000000,  0.429267000000000,  0.373826060000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.570733000000000,  0.531580860000000,  0.126173940000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.429267000000000,  0.468419140000000,  0.626173940000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.929267000000000,  0.031580860000000,  0.123826060000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.968419140000000,  0.070733000000000,  0.376173940000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.031580860000000,  0.929267000000000,  0.876173940000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Si # 29    coordinates: [  0.848380430000000,  0.099279920000000,  0.879263140000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.151619570000000,  0.900720080000000,  0.379263140000000 ]    mass: 28.085500    reduced_to: 30  - symbol: Si # 31    coordinates: [  0.099279920000000,  0.848380430000000,  0.120736860000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.599279920000000,  0.651619570000000,  0.629263140000000 ]    mass: 28.085500    reduced_to: 32  - symbol: Si # 33    coordinates: [  0.400720080000000,  0.348380430000000,  0.129263140000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.651619570000000,  0.599279920000000,  0.370736860000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Si # 35    coordinates: [  0.348380430000000,  0.400720080000000,  0.870736860000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.900720080000000,  0.151619570000000,  0.620736860000000 ]    mass: 28.085500    reduced_to: 36  - symbol: Lu # 37    coordinates: [  0.646058380000000,  0.126527870000000,  0.365388000000000 ]    mass: 174.966800    reduced_to: 37  - symbol: Lu # 38    coordinates: [  0.353941620000000,  0.873472130000000,  0.865388000000000 ]    mass: 174.966800    reduced_to: 38  - symbol: Lu # 39    coordinates: [  0.126527870000000,  0.646058380000000,  0.634612000000000 ]    mass: 174.966800    reduced_to: 39  - symbol: Lu # 40    coordinates: [  0.626527870000000,  0.853941620000000,  0.115388000000000 ]    mass: 174.966800    reduced_to: 40  - symbol: Lu # 41    coordinates: [  0.373472130000000,  0.146058380000000,  0.615388000000000 ]    mass: 174.966800    reduced_to: 41  - symbol: Lu # 42    coordinates: [  0.853941620000000,  0.626527870000000,  0.884612000000000 ]    mass: 174.966800    reduced_to: 42  - 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