# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bf20c711-6077-4f4b-b056-57c7fc30df64/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 LaSc3(BO3)4 / C2/c (15) / materials id 6217](https://mdr.nims.go.jp/datasets/80fae7dd-7490-499f-a869-b36fbd545bba)

## 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:  - [     3.837031290000000,    -4.951427100000000,     0.012011330000000 ] # a  - [     3.837031290000000,     4.951427100000000,     0.012011330000000 ] # b  - [    -3.165898790000000,     0.000000000000000,    11.600808069999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.269557250000000,  0.220053710000000,  0.499171200000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.779946290000000,  0.730442750000000,  0.000828800000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.730442750000000,  0.779946290000000,  0.500828800000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.220053710000000,  0.269557250000000,  0.999171200000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.508029420000000,  0.896381240000000,  0.725808770000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.103618760000000,  0.491970580000000,  0.774191230000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.491970580000000,  0.103618760000000,  0.274191230000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.896381240000000,  0.508029420000000,  0.225808770000000 ]    mass: 10.811000  - symbol: O  # 9    coordinates: [  0.109876900000000,  0.560695020000000,  0.293882270000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.439304980000000,  0.890123100000000,  0.206117730000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.890123100000000,  0.439304980000000,  0.706117730000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.560695020000000,  0.109876900000000,  0.793882270000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.994415360000000,  0.811101020000000,  0.069118680000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.188898980000000,  0.005584640000000,  0.430881320000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.005584640000000,  0.188898980000000,  0.930881320000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.811101020000000,  0.994415360000000,  0.569118680000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.649180540000000,  0.762817540000000,  0.743309440000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.237182460000000,  0.350819460000000,  0.756690560000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.350819460000000,  0.237182460000000,  0.256690560000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.762817540000000,  0.649180540000000,  0.243309440000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.128862400000000,  0.358953660000000,  0.492449790000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.641046340000000,  0.871137600000000,  0.007550210000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.871137600000000,  0.641046340000000,  0.507550210000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.358953660000000,  0.128862400000000,  0.992449790000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.824993460000000,  0.308561980000000,  0.145906530000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.691438020000000,  0.175006540000000,  0.354093470000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.175006540000000,  0.691438020000000,  0.854093470000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.308561980000000,  0.824993460000000,  0.645906530000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.295438120000000,  0.483091020000000,  0.068791220000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.516908980000000,  0.704561880000000,  0.431208780000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.704561880000000,  0.516908980000000,  0.931208780000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.483091020000000,  0.295438120000000,  0.568791220000000 ]    mass: 15.999400  - symbol: Sc # 33    coordinates: [  0.299434550000000,  0.798091230000000,  0.026650630000000 ]    mass: 44.955912  - symbol: Sc # 34    coordinates: [  0.201908770000000,  0.700565450000000,  0.473349370000000 ]    mass: 44.955912  - symbol: Sc # 35    coordinates: [  0.700565450000000,  0.201908770000000,  0.973349370000000 ]    mass: 44.955912  - symbol: Sc # 36    coordinates: [  0.798091230000000,  0.299434550000000,  0.526650630000000 ]    mass: 44.955912  - symbol: Sc # 37    coordinates: [  0.573893220000000,  0.426106780000000,  0.750000000000000 ]    mass: 44.955912  - symbol: Sc # 38    coordinates: [  0.426106780000000,  0.573893220000000,  0.250000000000000 ]    mass: 44.955912  - symbol: La # 39    coordinates: [  0.041219810000000,  0.958780190000000,  0.750000000000000 ]    mass: 138.905470  - symbol: La # 40    coordinates: [  0.958780190000000,  0.041219810000000,  0.250000000000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.130197848962390,    -0.100980987885291,     0.035531422466731 ] # a*  - [     0.130197848962390,     0.100980987885291,     0.035531422466731 ] # b*  - [    -0.000269610413299,    -0.000000000000000,     0.086127314122417 ] # c*unit_cell:  lattice:  - [     7.674062580000000,     0.000000000000000,     0.024022660000000 ] # a  - [     0.000000000000000,     9.902854200000000,     0.000000000000000 ] # b  - [    -3.165898790000000,     0.000000000000000,    11.600808069999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.244805480000000,  0.975248230000000,  0.499171200000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.755194520000000,  0.975248230000000,  0.000828800000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.755194520000000,  0.024751770000000,  0.500828800000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.244805480000000,  0.024751770000000,  0.999171200000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.702205330000000,  0.194175910000000,  0.725808770000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.297794670000000,  0.194175910000000,  0.774191230000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.297794670000000,  0.805824090000000,  0.274191230000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.702205330000000,  0.805824090000000,  0.225808770000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.744805480000000,  0.475248230000000,  0.499171200000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.255194520000000,  0.475248230000000,  0.000828800000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 11    coordinates: [  0.255194520000000,  0.524751770000000,  0.500828800000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 12    coordinates: [  0.744805480000000,  0.524751770000000,  0.999171200000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 13    coordinates: [  0.202205330000000,  0.694175910000000,  0.725808770000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 14    coordinates: [  0.797794670000000,  0.694175910000000,  0.774191230000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 15    coordinates: [  0.797794670000000,  0.305824090000000,  0.274191230000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 16    coordinates: [  0.202205330000000,  0.305824090000000,  0.225808770000000 ]    mass: 10.811000    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.335285960000000,  0.225409060000000,  0.293882270000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.664714040000000,  0.225409060000000,  0.206117730000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.664714040000000,  0.774590940000000,  0.706117730000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.335285960000000,  0.774590940000000,  0.793882270000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.902758190000000,  0.908342830000000,  0.069118680000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.097241810000000,  0.908342830000000,  0.430881320000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.097241810000000,  0.091657170000000,  0.930881320000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.902758190000000,  0.091657170000000,  0.569118680000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.705999040000000,  0.056818500000000,  0.743309440000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.294000960000000,  0.056818500000000,  0.756690560000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.294000960000000,  0.943181500000000,  0.256690560000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.705999040000000,  0.943181500000000,  0.243309440000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.243908030000000,  0.115045630000000,  0.492449790000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.756091970000000,  0.115045630000000,  0.007550210000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.756091970000000,  0.884954370000000,  0.507550210000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.243908030000000,  0.884954370000000,  0.992449790000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.566777720000000,  0.741784260000000,  0.145906530000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.433222280000000,  0.741784260000000,  0.354093470000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.433222280000000,  0.258215740000000,  0.854093470000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.566777720000000,  0.258215740000000,  0.645906530000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.389264570000000,  0.093826450000000,  0.068791220000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.610735430000000,  0.093826450000000,  0.431208780000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.610735430000000,  0.906173550000000,  0.931208780000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.389264570000000,  0.906173550000000,  0.568791220000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.835285960000000,  0.725409060000000,  0.293882270000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.164714040000000,  0.725409060000000,  0.206117730000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.164714040000000,  0.274590940000000,  0.706117730000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.835285960000000,  0.274590940000000,  0.793882270000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.402758190000000,  0.408342830000000,  0.069118680000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.597241810000000,  0.408342830000000,  0.430881320000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.597241810000000,  0.591657170000000,  0.930881320000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.402758190000000,  0.591657170000000,  0.569118680000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.205999040000000,  0.556818500000000,  0.743309440000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.794000960000000,  0.556818500000000,  0.756690560000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.794000960000000,  0.443181500000000,  0.256690560000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.205999040000000,  0.443181500000000,  0.243309440000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.743908030000000,  0.615045630000000,  0.492449790000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.256091970000000,  0.615045630000000,  0.007550210000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.256091970000000,  0.384954370000000,  0.507550210000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.743908030000000,  0.384954370000000,  0.992449790000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.066777720000000,  0.241784260000000,  0.145906530000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.933222280000000,  0.241784260000000,  0.354093470000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.933222280000000,  0.758215740000000,  0.854093470000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.066777720000000,  0.758215740000000,  0.645906530000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.889264570000000,  0.593826450000000,  0.068791220000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.110735430000000,  0.593826450000000,  0.431208780000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.110735430000000,  0.406173550000000,  0.931208780000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.889264570000000,  0.406173550000000,  0.568791220000000 ]    mass: 15.999400    reduced_to: 40  - symbol: Sc # 65    coordinates: [  0.548762890000000,  0.249328340000000,  0.026650630000000 ]    mass: 44.955912    reduced_to: 65  - symbol: Sc # 66    coordinates: [  0.451237110000000,  0.249328340000000,  0.473349370000000 ]    mass: 44.955912    reduced_to: 66  - symbol: Sc # 67    coordinates: [  0.451237110000000,  0.750671660000000,  0.973349370000000 ]    mass: 44.955912    reduced_to: 67  - symbol: Sc # 68    coordinates: [  0.548762890000000,  0.750671660000000,  0.526650630000000 ]    mass: 44.955912    reduced_to: 68  - symbol: Sc # 69    coordinates: [  0.500000000000000,  0.926106780000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 69  - symbol: Sc # 70    coordinates: [  0.500000000000000,  0.073893220000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 70  - symbol: Sc # 71    coordinates: [  0.048762890000000,  0.749328340000000,  0.026650630000000 ]    mass: 44.955912    reduced_to: 65  - symbol: Sc # 72    coordinates: [  0.951237110000000,  0.749328340000000,  0.473349370000000 ]    mass: 44.955912    reduced_to: 66  - symbol: Sc # 73    coordinates: [  0.951237110000000,  0.250671660000000,  0.973349370000000 ]    mass: 44.955912    reduced_to: 67  - symbol: Sc # 74    coordinates: [  0.048762890000000,  0.250671660000000,  0.526650630000000 ]    mass: 44.955912    reduced_to: 68  - symbol: Sc # 75    coordinates: [  0.000000000000000,  0.426106780000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 69  - symbol: Sc # 76    coordinates: [  0.000000000000000,  0.573893220000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 70  - symbol: La # 77    coordinates: [  0.500000000000000,  0.458780190000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 77  - symbol: La # 78    coordinates: [  0.500000000000000,  0.541219810000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 78  - symbol: La # 79    coordinates: [  0.000000000000000,  0.958780190000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 77  - symbol: La # 80    coordinates: [  0.000000000000000,  0.041219810000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 78supercell:  lattice:  - [     7.674062580000000,     0.000000000000000,     0.024022660000000 ] # a  - [     0.000000000000000,     9.902854200000000,     0.000000000000000 ] # b  - [    -3.165898790000000,     0.000000000000000,    11.600808069999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.244805480000000,  0.975248230000000,  0.499171200000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.755194520000000,  0.975248230000000,  0.000828800000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.755194520000000,  0.024751770000000,  0.500828800000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.244805480000000,  0.024751770000000,  0.999171200000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.702205330000000,  0.194175910000000,  0.725808770000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.297794670000000,  0.194175910000000,  0.774191230000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.297794670000000,  0.805824090000000,  0.274191230000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.702205330000000,  0.805824090000000,  0.225808770000000 ]    mass: 10.811000    reduced_to: 8  - 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