# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/392adc0f-cfee-4d56-8b5b-bb01bbf86288/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 KDy(CO3)2 / C2/c (15) / materials id 9807](https://mdr.nims.go.jp/datasets/67f63f8c-af08-46d8-a74e-43a163224d5a)

## 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,   2 ]primitive_cell:  lattice:  - [     4.173979025000000,    -4.777575275000000,     0.030477230000000 ] # a  - [     4.173979025000000,     4.777575275000000,     0.030477230000000 ] # b  - [    -2.379586800000000,     0.000000000000000,     6.491721230000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.143811410000000,  0.397265830000000,  0.748803680000000 ]    mass: 12.010700  - symbol: C  # 2    coordinates: [  0.602734170000000,  0.856188590000000,  0.751196320000000 ]    mass: 12.010700  - symbol: C  # 3    coordinates: [  0.856188590000000,  0.602734170000000,  0.251196320000000 ]    mass: 12.010700  - symbol: C  # 4    coordinates: [  0.397265830000000,  0.143811410000000,  0.248803680000000 ]    mass: 12.010700  - symbol: O  # 5    coordinates: [  0.409597410000000,  0.942194930000000,  0.230531770000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.057805070000000,  0.590402590000000,  0.269468230000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.590402590000000,  0.057805070000000,  0.769468230000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.942194930000000,  0.409597410000000,  0.730531770000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.257136530000000,  0.208824670000000,  0.119855190000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.791175330000000,  0.742863470000000,  0.380144810000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.742863470000000,  0.791175330000000,  0.880144810000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.208824670000000,  0.257136530000000,  0.619855190000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.534867220000000,  0.300585500000000,  0.398352160000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.699414500000000,  0.465132780000000,  0.101647840000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.465132780000000,  0.699414500000000,  0.601647840000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.300585500000000,  0.534867220000000,  0.898352160000000 ]    mass: 15.999400  - symbol: K  # 17    coordinates: [  0.879262320000000,  0.120737680000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.120737680000000,  0.879262320000000,  0.750000000000000 ]    mass: 39.098300  - symbol: Dy # 19    coordinates: [  0.408271470000000,  0.591728530000000,  0.250000000000000 ]    mass: 162.500000  - symbol: Dy # 20    coordinates: [  0.591728530000000,  0.408271470000000,  0.750000000000000 ]    mass: 162.500000  reciprocal_lattice: # without 2pi  - [     0.119470011776400,    -0.104655598545226,     0.043792586426107 ] # a*  - [     0.119470011776400,     0.104655598545226,     0.043792586426107 ] # b*  - [    -0.001121771837702,     0.000000000000000,     0.153631157470758 ] # c*unit_cell:  lattice:  - [     8.347958050000001,     0.000000000000000,     0.060954460000000 ] # a  - [     0.000000000000000,     9.555150550000000,     0.000000000000000 ] # b  - [    -2.379586800000000,     0.000000000000000,     6.491721230000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.270538620000000,  0.126727210000000,  0.748803680000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.729461380000000,  0.126727210000000,  0.751196320000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.729461380000000,  0.873272790000000,  0.251196320000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 4    coordinates: [  0.270538620000000,  0.873272790000000,  0.248803680000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 5    coordinates: [  0.770538620000000,  0.626727210000000,  0.748803680000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 6    coordinates: [  0.229461380000000,  0.626727210000000,  0.751196320000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 7    coordinates: [  0.229461380000000,  0.373272790000000,  0.251196320000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 8    coordinates: [  0.770538620000000,  0.373272790000000,  0.248803680000000 ]    mass: 12.010700    reduced_to: 4  - symbol: O  # 9    coordinates: [  0.675896170000000,  0.266298760000000,  0.230531770000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.324103830000000,  0.266298760000000,  0.269468230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.324103830000000,  0.733701240000000,  0.769468230000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.675896170000000,  0.733701240000000,  0.730531770000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.232980600000000,  0.975844070000000,  0.119855190000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.767019400000000,  0.975844070000000,  0.380144810000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.767019400000000,  0.024155930000000,  0.880144810000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.232980600000000,  0.024155930000000,  0.619855190000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.417726360000000,  0.882859140000000,  0.398352160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.582273640000000,  0.882859140000000,  0.101647840000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.582273640000000,  0.117140860000000,  0.601647840000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.417726360000000,  0.117140860000000,  0.898352160000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.175896170000000,  0.766298760000000,  0.230531770000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.824103830000000,  0.766298760000000,  0.269468230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.824103830000000,  0.233701240000000,  0.769468230000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.175896170000000,  0.233701240000000,  0.730531770000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.732980600000000,  0.475844070000000,  0.119855190000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.267019400000000,  0.475844070000000,  0.380144810000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.267019400000000,  0.524155930000000,  0.880144810000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.732980600000000,  0.524155930000000,  0.619855190000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.917726360000000,  0.382859140000000,  0.398352160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.082273640000000,  0.382859140000000,  0.101647840000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.082273640000000,  0.617140860000000,  0.601647840000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.917726360000000,  0.617140860000000,  0.898352160000000 ]    mass: 15.999400    reduced_to: 20  - symbol: K  # 33    coordinates: [  0.500000000000000,  0.620737680000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.500000000000000,  0.379262320000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.000000000000000,  0.120737680000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 36    coordinates: [  0.000000000000000,  0.879262320000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 34  - symbol: Dy # 37    coordinates: [  0.500000000000000,  0.091728530000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 37  - symbol: Dy # 38    coordinates: [  0.500000000000000,  0.908271470000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 38  - symbol: Dy # 39    coordinates: [  0.000000000000000,  0.591728530000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 37  - symbol: Dy # 40    coordinates: [  0.000000000000000,  0.408271470000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 38supercell:  lattice:  - [     8.347958050000001,     0.000000000000000,     0.060954460000000 ] # a  - [     0.000000000000000,     9.555150550000000,     0.000000000000000 ] # b  - [    -4.759173600000000,     0.000000000000000,    12.983442459999999 ] # c  points:  - symbol: C  # 1    coordinates: [  0.270538620000000,  0.126727210000000,  0.374401840000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.270538620000000,  0.126727210000000,  0.874401840000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 3    coordinates: [  0.729461380000000,  0.126727210000000,  0.375598160000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 4    coordinates: [  0.729461380000000,  0.126727210000000,  0.875598160000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 5    coordinates: [  0.729461380000000,  0.873272790000000,  0.125598160000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 6    coordinates: [  0.729461380000000,  0.873272790000000,  0.625598160000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 7    coordinates: [  0.270538620000000,  0.873272790000000,  0.124401840000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 8    coordinates: [  0.270538620000000,  0.873272790000000,  0.624401840000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 9    coordinates: [  0.770538620000000,  0.626727210000000,  0.374401840000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 10    coordinates: [  0.770538620000000,  0.626727210000000,  0.874401840000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 11    coordinates: [  0.229461380000000,  0.626727210000000,  0.375598160000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 12    coordinates: [  0.229461380000000,  0.626727210000000,  0.875598160000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 13    coordinates: [  0.229461380000000,  0.373272790000000,  0.125598160000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 14    coordinates: [  0.229461380000000,  0.373272790000000,  0.625598160000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 15    coordinates: [  0.770538620000000,  0.373272790000000,  0.124401840000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 16    coordinates: [  0.770538620000000,  0.373272790000000,  0.624401840000000 ]    mass: 12.010700    reduced_to: 7  - symbol: O  # 17    coordinates: [  0.675896170000000,  0.266298760000000,  0.115265885000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.675896170000000,  0.266298760000000,  0.615265885000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.324103830000000,  0.266298760000000,  0.134734115000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.324103830000000,  0.266298760000000,  0.634734115000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.324103830000000,  0.733701240000000,  0.384734115000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.324103830000000,  0.733701240000000,  0.884734115000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.675896170000000,  0.733701240000000,  0.365265885000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.675896170000000,  0.733701240000000,  0.865265885000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.232980600000000,  0.975844070000000,  0.059927595000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.232980600000000,  0.975844070000000,  0.559927595000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.767019400000000,  0.975844070000000,  0.190072405000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.767019400000000,  0.975844070000000,  0.690072405000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.767019400000000,  0.024155930000000,  0.440072405000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.767019400000000,  0.024155930000000,  0.940072405000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.232980600000000,  0.024155930000000,  0.309927595000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.232980600000000,  0.024155930000000,  0.809927595000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.417726360000000,  0.882859140000000,  0.199176080000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.417726360000000,  0.882859140000000,  0.699176080000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.582273640000000,  0.882859140000000,  0.050823920000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.582273640000000,  0.882859140000000,  0.550823920000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.582273640000000,  0.117140860000000,  0.300823920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.582273640000000,  0.117140860000000,  0.800823920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.417726360000000,  0.117140860000000,  0.449176080000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.417726360000000,  0.117140860000000,  0.949176080000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.175896170000000,  0.766298760000000,  0.115265885000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.175896170000000,  0.766298760000000,  0.615265885000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.824103830000000,  0.766298760000000,  0.134734115000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.824103830000000,  0.766298760000000,  0.634734115000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.824103830000000,  0.233701240000000,  0.384734115000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.824103830000000,  0.233701240000000,  0.884734115000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.175896170000000,  0.233701240000000,  0.365265885000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.175896170000000,  0.233701240000000,  0.865265885000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 49    coordinates: [  0.732980600000000,  0.475844070000000,  0.059927595000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.732980600000000,  0.475844070000000,  0.559927595000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 51    coordinates: [  0.267019400000000,  0.475844070000000,  0.190072405000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.267019400000000,  0.475844070000000,  0.690072405000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 53    coordinates: [  0.267019400000000,  0.524155930000000,  0.440072405000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.267019400000000,  0.524155930000000,  0.940072405000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 55    coordinates: [  0.732980600000000,  0.524155930000000,  0.309927595000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.732980600000000,  0.524155930000000,  0.809927595000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 57    coordinates: [  0.917726360000000,  0.382859140000000,  0.199176080000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.917726360000000,  0.382859140000000,  0.699176080000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.082273640000000,  0.382859140000000,  0.050823920000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.082273640000000,  0.382859140000000,  0.550823920000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.082273640000000,  0.617140860000000,  0.300823920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.082273640000000,  0.617140860000000,  0.800823920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.917726360000000,  0.617140860000000,  0.449176080000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.917726360000000,  0.617140860000000,  0.949176080000000 ]    mass: 15.999400    reduced_to: 39  - symbol: K  # 65    coordinates: [  0.500000000000000,  0.620737680000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 66    coordinates: [  0.500000000000000,  0.620737680000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 67    coordinates: [  0.500000000000000,  0.379262320000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 68    coordinates: [  0.500000000000000,  0.379262320000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 69    coordinates: [  0.000000000000000,  0.120737680000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 70    coordinates: [  0.000000000000000,  0.120737680000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 71    coordinates: [  0.000000000000000,  0.879262320000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 72    coordinates: [  0.000000000000000,  0.879262320000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 67  - symbol: Dy # 73    coordinates: [  0.500000000000000,  0.091728530000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 74    coordinates: [  0.500000000000000,  0.091728530000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 75    coordinates: [  0.500000000000000,  0.908271470000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 75  - symbol: Dy # 76    coordinates: [  0.500000000000000,  0.908271470000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 75  - symbol: Dy # 77    coordinates: [  0.000000000000000,  0.591728530000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 78    coordinates: [  0.000000000000000,  0.591728530000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 79    coordinates: [  0.000000000000000,  0.408271470000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 75  - symbol: Dy # 80    coordinates: [  0.000000000000000,  0.408271470000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 75displacements:- atom:    1  displacement:    [   0.0099997334350164,  0.0000000000000000,  0.0000730152628972 ]  forces:  - [  -0.4736920100000000,  0.1808740400000000, -0.1501893800000000 ]  - 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