# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/abdb360d-c641-4c07-8331-4594056a73cb/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 La3ScO6 / R-3 (148) / materials id 752569](https://mdr.nims.go.jp/datasets/f97962b6-5bf0-4916-a8d1-fcec12c980e0)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.966035490000004,     2.867141943333330,     3.781971399999996 ] # a  - [    -4.966035499999995,     2.867141923333330,     3.781971399999996 ] # b  - [     0.000000010000005,    -5.734283866666670,     3.781971399999996 ] # c  points:  - symbol: La # 1    coordinates: [  0.745081270000000,  0.437562290000002,  0.930612330000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.069387670000000,  0.254918730000001,  0.562437710000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.562437710000000,  0.069387670000001,  0.254918730000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.437562290000000,  0.930612330000002,  0.745081270000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.930612330000000,  0.745081270000002,  0.437562290000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.254918730000000,  0.562437710000001,  0.069387670000000 ]    mass: 138.905470  - symbol: Sc # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 8    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 44.955912  - symbol: O  # 9    coordinates: [  0.702095080000000,  0.078543610000002,  0.937031950000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.062968050000000,  0.297904920000001,  0.921456390000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.413008780000000,  0.203847780000001,  0.540511340000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.921456390000000,  0.062968050000001,  0.297904920000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.459488660000000,  0.586991220000002,  0.796152220000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.796152220000000,  0.459488660000002,  0.586991220000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.203847780000000,  0.540511340000001,  0.413008780000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.540511340000000,  0.413008780000001,  0.203847780000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.078543610000000,  0.937031950000002,  0.702095080000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.586991220000000,  0.796152220000002,  0.459488660000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.937031950000000,  0.702095080000002,  0.078543610000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.297904920000000,  0.921456390000001,  0.062968050000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.100683935892549,     0.058129897663043,     0.088137454802893 ] # a*  - [    -0.100683936126659,     0.058129897311878,     0.088137454802893 ] # b*  - [     0.000000000234110,    -0.116259794974921,     0.088137454802893 ] # c*unit_cell:  lattice:  - [     9.932070990000000,     0.000000020000000,     0.000000000000000 ] # a  - [    -4.966035510000000,     8.601425790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.345914199999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.040662640000000,  0.773806300000000,  0.704418630000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.773806300000000,  0.733143660000000,  0.295581370000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.266856340000000,  0.040662640000000,  0.295581370000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.733143660000000,  0.959337360000000,  0.704418630000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.226193700000000,  0.266856340000000,  0.704418630000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.959337360000000,  0.226193700000000,  0.295581370000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.707329310000000,  0.107139630000000,  0.037751960000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 8    coordinates: [  0.440472970000000,  0.066476990000000,  0.628914710000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 9    coordinates: [  0.933523010000000,  0.373995980000000,  0.628914710000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 10    coordinates: [  0.399810320000000,  0.292670690000000,  0.037751960000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 11    coordinates: [  0.892860370000000,  0.600189680000000,  0.037751960000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 12    coordinates: [  0.626004020000000,  0.559527030000000,  0.628914710000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 13    coordinates: [  0.373995980000000,  0.440472970000000,  0.371085290000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 14    coordinates: [  0.107139630000000,  0.399810320000000,  0.962248040000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 15    coordinates: [  0.600189680000000,  0.707329310000000,  0.962248040000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 16    coordinates: [  0.066476990000000,  0.626004020000000,  0.371085290000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 17    coordinates: [  0.559527030000000,  0.933523010000000,  0.371085290000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 18    coordinates: [  0.292670690000000,  0.892860370000000,  0.962248040000000 ]    mass: 138.905470    reduced_to: 6  - symbol: Sc # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 19  - symbol: Sc # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 20  - symbol: Sc # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 44.955912    reduced_to: 19  - symbol: Sc # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 20  - symbol: Sc # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 44.955912    reduced_to: 19  - symbol: Sc # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 20  - symbol: O  # 25    coordinates: [  0.129538200000000,  0.635524930000000,  0.572556880000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.635524930000000,  0.505986730000000,  0.427443120000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.027219480000000,  0.845277960000000,  0.385789300000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.494013270000000,  0.129538200000000,  0.427443120000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.845277960000000,  0.818058480000000,  0.614210700000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.181941520000000,  0.027219480000000,  0.614210700000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.818058480000000,  0.972780520000000,  0.385789300000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.154722040000000,  0.181941520000000,  0.385789300000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.505986730000000,  0.870461800000000,  0.572556880000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.972780520000000,  0.154722040000000,  0.614210700000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.364475070000000,  0.494013270000000,  0.572556880000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.870461800000000,  0.364475070000000,  0.427443120000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.796204870000000,  0.968858270000000,  0.905890210000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.302191600000000,  0.839320060000000,  0.760776450000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.693886140000000,  0.178611290000000,  0.719122630000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.160679940000000,  0.462871540000000,  0.760776450000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.511944620000000,  0.151391820000000,  0.947544040000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.848608180000000,  0.360552810000000,  0.947544040000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.484725150000000,  0.306113860000000,  0.719122630000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.821388710000000,  0.515274850000000,  0.719122630000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 45    coordinates: [  0.172653400000000,  0.203795130000000,  0.905890210000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.639447190000000,  0.488055380000000,  0.947544040000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 47    coordinates: [  0.031141730000000,  0.827346600000000,  0.905890210000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 48    coordinates: [  0.537128460000000,  0.697808400000000,  0.760776450000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 49    coordinates: [  0.462871540000000,  0.302191600000000,  0.239223550000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.968858270000000,  0.172653400000000,  0.094109790000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.360552810000000,  0.511944620000000,  0.052455960000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.827346600000000,  0.796204870000000,  0.094109790000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.178611290000000,  0.484725150000000,  0.280877370000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.515274850000000,  0.693886140000000,  0.280877370000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.151391820000000,  0.639447190000000,  0.052455960000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.488055380000000,  0.848608180000000,  0.052455960000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.839320060000000,  0.537128460000000,  0.239223550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.306113860000000,  0.821388710000000,  0.280877370000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.697808400000000,  0.160679940000000,  0.239223550000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.203795130000000,  0.031141730000000,  0.094109790000000 ]    mass: 15.999400    reduced_to: 36supercell:  lattice:  - [     9.932070990000000,     0.000000020000000,     0.000000000000000 ] # a  - [    -4.966035510000000,     8.601425790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.345914199999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.040662640000000,  0.773806300000000,  0.704418630000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.773806300000000,  0.733143660000000,  0.295581370000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.266856340000000,  0.040662640000000,  0.295581370000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.733143660000000,  0.959337360000000,  0.704418630000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.226193700000000,  0.266856340000000,  0.704418630000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.959337360000000,  0.226193700000000,  0.295581370000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.707329310000000,  0.107139630000000,  0.037751960000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 8    coordinates: [  0.440472970000000,  0.066476990000000,  0.628914710000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 9    coordinates: [  0.933523010000000,  0.373995980000000,  0.628914710000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 10    coordinates: [  0.399810320000000,  0.292670690000000,  0.037751960000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 11    coordinates: [  0.892860370000000,  0.600189680000000,  0.037751960000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 12    coordinates: [  0.626004020000000,  0.559527030000000,  0.628914710000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 13    coordinates: [  0.373995980000000,  0.440472970000000,  0.371085290000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 14    coordinates: [  0.107139630000000,  0.399810320000000,  0.962248040000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 15    coordinates: [  0.600189680000000,  0.707329310000000,  0.962248040000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 16    coordinates: [  0.066476990000000,  0.626004020000000,  0.371085290000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 17    coordinates: [  0.559527030000000,  0.933523010000000,  0.371085290000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 18    coordinates: [  0.292670690000000,  0.892860370000000,  0.962248040000000 ]    mass: 138.905470    reduced_to: 6  - symbol: Sc # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 19  - symbol: Sc # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 20  - symbol: Sc # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 44.955912    reduced_to: 19  - symbol: Sc # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 20  - symbol: Sc # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 44.955912    reduced_to: 19  - symbol: Sc # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 20  - symbol: O  # 25    coordinates: [  0.129538200000000,  0.635524930000000,  0.572556880000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.635524930000000,  0.505986730000000,  0.427443120000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.027219480000000,  0.845277960000000,  0.385789300000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.494013270000000,  0.129538200000000,  0.427443120000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.845277960000000,  0.818058480000000,  0.614210700000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.181941520000000,  0.027219480000000,  0.614210700000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.818058480000000,  0.972780520000000,  0.385789300000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.154722040000000,  0.181941520000000,  0.385789300000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.505986730000000,  0.870461800000000,  0.572556880000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.972780520000000,  0.154722040000000,  0.614210700000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.364475070000000,  0.494013270000000,  0.572556880000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.870461800000000,  0.364475070000000,  0.427443120000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.796204870000000,  0.968858270000000,  0.905890210000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.302191600000000,  0.839320060000000,  0.760776450000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.693886140000000,  0.178611290000000,  0.719122630000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.160679940000000,  0.462871540000000,  0.760776450000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.511944620000000,  0.151391820000000,  0.947544040000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.848608180000000,  0.360552810000000,  0.947544040000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.484725150000000,  0.306113860000000,  0.719122630000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.821388710000000,  0.515274850000000,  0.719122630000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 45    coordinates: [  0.172653400000000,  0.203795130000000,  0.905890210000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.639447190000000,  0.488055380000000,  0.947544040000000 ]    mass: 15.999400    reduced_to: 34  - 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symbol: O  # 55    coordinates: [  0.151391820000000,  0.639447190000000,  0.052455960000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.488055380000000,  0.848608180000000,  0.052455960000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.839320060000000,  0.537128460000000,  0.239223550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.306113860000000,  0.821388710000000,  0.280877370000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.697808400000000,  0.160679940000000,  0.239223550000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.203795130000000,  0.031141730000000,  0.094109790000000 ]    mass: 15.999400    reduced_to: 36displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000201368,  0.0000000000000000 ]  forces:  - [  -0.1348478600000000, -0.0131393100000000, -0.0177747100000000 ]  - 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