# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/98e3dc40-20a1-4fd1-9f02-d739dfbce02d/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 NdAl3(BO3)4 / C2/c (15) / materials id 6535](https://mdr.nims.go.jp/datasets/eec65d12-96b8-4006-817d-55363cb280d3)

## 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:  - [     3.625188305000000,    -4.691954875000000,     0.015265640000000 ] # a  - [     3.625188305000000,     4.691954875000000,     0.015265640000000 ] # b  - [    -2.562400240000000,     0.000000000000000,    10.811438089999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.719857910000000,  0.777184230000000,  0.494805080000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.222815770000000,  0.280142090000000,  0.005194920000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.280142090000000,  0.222815770000000,  0.505194920000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.777184230000000,  0.719857910000000,  0.994805080000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.508022420000000,  0.878906380000000,  0.722075380000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.121093620000000,  0.491977580000000,  0.777924620000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.491977580000000,  0.121093620000000,  0.277924620000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.878906380000000,  0.508022420000000,  0.222075380000000 ]    mass: 10.811000  - symbol: O  # 9    coordinates: [  0.730213790000000,  0.646241570000000,  0.242574440000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.353758430000000,  0.269786210000000,  0.257425560000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.269786210000000,  0.353758430000000,  0.757425560000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.646241570000000,  0.730213790000000,  0.742574440000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.819122870000000,  0.303557650000000,  0.136992480000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.696442350000000,  0.180877130000000,  0.363007520000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.180877130000000,  0.696442350000000,  0.863007520000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.303557650000000,  0.819122870000000,  0.636992480000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.003536320000000,  0.806973500000000,  0.062736950000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.193026500000000,  0.996463680000000,  0.437263050000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.996463680000000,  0.193026500000000,  0.937263050000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.806973500000000,  0.003536320000000,  0.562736950000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.302404100000000,  0.507021280000000,  0.074162930000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.492978720000000,  0.697595900000000,  0.425837070000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.697595900000000,  0.492978720000000,  0.925837070000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.507021280000000,  0.302404100000000,  0.574162930000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.631065180000000,  0.870291620000000,  0.003559640000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.129708380000000,  0.368934820000000,  0.496440360000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.368934820000000,  0.129708380000000,  0.996440360000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.870291620000000,  0.631065180000000,  0.503559640000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.103954890000000,  0.576432390000000,  0.295009240000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.423567610000000,  0.896045110000000,  0.204990760000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.896045110000000,  0.423567610000000,  0.704990760000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.576432390000000,  0.103954890000000,  0.795009240000000 ]    mass: 15.999400  - symbol: Al # 33    coordinates: [  0.588998300000000,  0.411001700000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 34    coordinates: [  0.411001700000000,  0.588998300000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 35    coordinates: [  0.305713970000000,  0.805580970000000,  0.028723150000000 ]    mass: 26.981539  - symbol: Al # 36    coordinates: [  0.194419030000000,  0.694286030000000,  0.471276850000000 ]    mass: 26.981539  - symbol: Al # 37    coordinates: [  0.694286030000000,  0.194419030000000,  0.971276850000000 ]    mass: 26.981539  - symbol: Al # 38    coordinates: [  0.805580970000000,  0.305713970000000,  0.528723150000000 ]    mass: 26.981539  - symbol: Nd # 39    coordinates: [  0.037911780000000,  0.962088220000000,  0.750000000000000 ]    mass: 144.242000  - symbol: Nd # 40    coordinates: [  0.962088220000000,  0.037911780000000,  0.250000000000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.137786353568797,    -0.106565389761981,     0.032656505315419 ] # a*  - [     0.137786353568797,     0.106565389761981,     0.032656505315419 ] # b*  - [    -0.000389105843827,    -0.000000000000000,     0.092402411850873 ] # c*unit_cell:  lattice:  - [     7.250376610000000,     0.000000000000000,     0.030531280000000 ] # a  - [     0.000000000000000,     9.383909750000001,     0.000000000000000 ] # b  - [    -2.562400240000000,     0.000000000000000,    10.811438089999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.748521070000000,  0.028663160000000,  0.494805080000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.251478930000000,  0.028663160000000,  0.005194920000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.251478930000000,  0.971336840000000,  0.505194920000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.748521070000000,  0.971336840000000,  0.994805080000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.693464400000000,  0.185441980000000,  0.722075380000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.306535600000000,  0.185441980000000,  0.777924620000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.306535600000000,  0.814558020000000,  0.277924620000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.693464400000000,  0.814558020000000,  0.222075380000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.248521070000000,  0.528663160000000,  0.494805080000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.751478930000000,  0.528663160000000,  0.005194920000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 11    coordinates: [  0.751478930000000,  0.471336840000000,  0.505194920000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 12    coordinates: [  0.248521070000000,  0.471336840000000,  0.994805080000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 13    coordinates: [  0.193464400000000,  0.685441980000000,  0.722075380000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 14    coordinates: [  0.806535600000000,  0.685441980000000,  0.777924620000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 15    coordinates: [  0.806535600000000,  0.314558020000000,  0.277924620000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 16    coordinates: [  0.193464400000000,  0.314558020000000,  0.222075380000000 ]    mass: 10.811000    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.688227680000000,  0.958013890000000,  0.242574440000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.311772320000000,  0.958013890000000,  0.257425560000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.311772320000000,  0.041986110000000,  0.757425560000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.688227680000000,  0.041986110000000,  0.742574440000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.561340260000000,  0.742217390000000,  0.136992480000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.438659740000000,  0.742217390000000,  0.363007520000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.438659740000000,  0.257782610000000,  0.863007520000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.561340260000000,  0.257782610000000,  0.636992480000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.405254910000000,  0.401718590000000,  0.062736950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.594745090000000,  0.401718590000000,  0.437263050000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.594745090000000,  0.598281410000000,  0.937263050000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.405254910000000,  0.598281410000000,  0.562736950000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.404712690000000,  0.102308590000000,  0.074162930000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.595287310000000,  0.102308590000000,  0.425837070000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.595287310000000,  0.897691410000000,  0.925837070000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.404712690000000,  0.897691410000000,  0.574162930000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.750678400000000,  0.119613220000000,  0.003559640000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.249321600000000,  0.119613220000000,  0.496440360000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.249321600000000,  0.880386780000000,  0.996440360000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.750678400000000,  0.880386780000000,  0.503559640000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.340193640000000,  0.236238750000000,  0.295009240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.659806360000000,  0.236238750000000,  0.204990760000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.659806360000000,  0.763761250000000,  0.704990760000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.340193640000000,  0.763761250000000,  0.795009240000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.188227680000000,  0.458013890000000,  0.242574440000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.811772320000000,  0.458013890000000,  0.257425560000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.811772320000000,  0.541986110000000,  0.757425560000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.188227680000000,  0.541986110000000,  0.742574440000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.061340260000000,  0.242217390000000,  0.136992480000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.938659740000000,  0.242217390000000,  0.363007520000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.938659740000000,  0.757782610000000,  0.863007520000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.061340260000000,  0.757782610000000,  0.636992480000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.905254910000000,  0.901718590000000,  0.062736950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.094745090000000,  0.901718590000000,  0.437263050000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.094745090000000,  0.098281410000000,  0.937263050000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.905254910000000,  0.098281410000000,  0.562736950000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.904712690000000,  0.602308590000000,  0.074162930000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.095287310000000,  0.602308590000000,  0.425837070000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.095287310000000,  0.397691410000000,  0.925837070000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.904712690000000,  0.397691410000000,  0.574162930000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.250678400000000,  0.619613220000000,  0.003559640000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.749321600000000,  0.619613220000000,  0.496440360000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.749321600000000,  0.380386780000000,  0.996440360000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.250678400000000,  0.380386780000000,  0.503559640000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.840193640000000,  0.736238750000000,  0.295009240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.159806360000000,  0.736238750000000,  0.204990760000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.159806360000000,  0.263761250000000,  0.704990760000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.840193640000000,  0.263761250000000,  0.795009240000000 ]    mass: 15.999400    reduced_to: 40  - symbol: Al # 65    coordinates: [  0.500000000000000,  0.911001700000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 65  - symbol: Al # 66    coordinates: [  0.500000000000000,  0.088998300000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 66  - symbol: Al # 67    coordinates: [  0.555647470000000,  0.249933500000000,  0.028723150000000 ]    mass: 26.981539    reduced_to: 67  - symbol: Al # 68    coordinates: [  0.444352530000000,  0.249933500000000,  0.471276850000000 ]    mass: 26.981539    reduced_to: 68  - symbol: Al # 69    coordinates: [  0.444352530000000,  0.750066500000000,  0.971276850000000 ]    mass: 26.981539    reduced_to: 69  - symbol: Al # 70    coordinates: [  0.555647470000000,  0.750066500000000,  0.528723150000000 ]    mass: 26.981539    reduced_to: 70  - symbol: Al # 71    coordinates: [  0.000000000000000,  0.411001700000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 65  - symbol: Al # 72    coordinates: [  0.000000000000000,  0.588998300000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 66  - symbol: Al # 73    coordinates: [  0.055647470000000,  0.749933500000000,  0.028723150000000 ]    mass: 26.981539    reduced_to: 67  - symbol: Al # 74    coordinates: [  0.944352530000000,  0.749933500000000,  0.471276850000000 ]    mass: 26.981539    reduced_to: 68  - symbol: Al # 75    coordinates: [  0.944352530000000,  0.250066500000000,  0.971276850000000 ]    mass: 26.981539    reduced_to: 69  - symbol: Al # 76    coordinates: [  0.055647470000000,  0.250066500000000,  0.528723150000000 ]    mass: 26.981539    reduced_to: 70  - symbol: Nd # 77    coordinates: [  0.500000000000000,  0.462088220000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 77  - symbol: Nd # 78    coordinates: [  0.500000000000000,  0.537911780000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 78  - symbol: Nd # 79    coordinates: [  0.000000000000000,  0.962088220000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 77  - symbol: Nd # 80    coordinates: [  0.000000000000000,  0.037911780000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 78supercell:  lattice:  - [     7.250376610000000,     0.000000000000000,     0.030531280000000 ] # a  - [     0.000000000000000,     9.383909750000001,     0.000000000000000 ] # b  - [    -2.562400240000000,     0.000000000000000,    10.811438089999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.748521070000000,  0.028663160000000,  0.494805080000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.251478930000000,  0.028663160000000,  0.005194920000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.251478930000000,  0.971336840000000,  0.505194920000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.748521070000000,  0.971336840000000,  0.994805080000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.693464400000000,  0.185441980000000,  0.722075380000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.306535600000000,  0.185441980000000,  0.777924620000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.306535600000000,  0.814558020000000,  0.277924620000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.693464400000000,  0.814558020000000,  0.222075380000000 ]    mass: 10.811000    reduced_to: 8  - 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