# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3a6da773-0b78-4676-8db1-9da0714de661/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 KSb2PO8 / C2/c (15) / materials id 556756](https://mdr.nims.go.jp/datasets/c5b6e1fc-3b52-4674-9512-013376f86ad2)

## 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:  - [     6.191520915000000,    -3.567191325000000,     0.006726745000000 ] # a  - [     6.191520915000000,     3.567191325000000,     0.006726745000000 ] # b  - [    -1.561442760000000,     0.000000000000000,    15.033450400000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.093881130000000,  0.852219950000000,  0.116307690000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.852219950000000,  0.093881130000000,  0.616307690000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.906118870000000,  0.147780050000000,  0.883692310000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.147780050000000,  0.906118870000000,  0.383692310000000 ]    mass: 39.098300  - symbol: Sb # 5    coordinates: [  0.125110430000000,  0.378763410000000,  0.246826660000000 ]    mass: 121.760000  - symbol: Sb # 6    coordinates: [  0.545359030000000,  0.808638250000000,  0.936768230000000 ]    mass: 121.760000  - symbol: Sb # 7    coordinates: [  0.808638250000000,  0.545359030000000,  0.436768230000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.874889570000000,  0.621236590000000,  0.753173340000000 ]    mass: 121.760000  - symbol: Sb # 9    coordinates: [  0.454640970000000,  0.191361750000000,  0.063231770000000 ]    mass: 121.760000  - symbol: Sb # 10    coordinates: [  0.378763410000000,  0.125110430000000,  0.746826660000000 ]    mass: 121.760000  - symbol: Sb # 11    coordinates: [  0.621236590000000,  0.874889570000000,  0.253173340000000 ]    mass: 121.760000  - symbol: Sb # 12    coordinates: [  0.191361750000000,  0.454640970000000,  0.563231770000000 ]    mass: 121.760000  - symbol: P  # 13    coordinates: [  0.511722370000000,  0.285416930000000,  0.394425130000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.714583070000000,  0.488277630000000,  0.105574870000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.285416930000000,  0.511722370000000,  0.894425130000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.488277630000000,  0.714583070000000,  0.605574870000000 ]    mass: 30.973762  - symbol: O  # 17    coordinates: [  0.755933760000000,  0.596941960000000,  0.031649430000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.584620110000000,  0.743501090000000,  0.354561620000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.930540080000000,  0.326143260000000,  0.152942270000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.069459920000000,  0.673856740000000,  0.847057730000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.661404950000000,  0.019003610000000,  0.158357090000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.339039430000000,  0.439815610000000,  0.326582970000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.667407540000000,  0.000796620000000,  0.971452900000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.439815610000000,  0.339039430000000,  0.826582970000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.660960570000000,  0.560184390000000,  0.673417030000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.596941960000000,  0.755933760000000,  0.531649430000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.673856740000000,  0.069459920000000,  0.347057730000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.695587870000000,  0.939610930000000,  0.753893250000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.338595050000000,  0.980996390000000,  0.841642910000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.560184390000000,  0.660960570000000,  0.173417030000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.332592460000000,  0.999203380000000,  0.028547100000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.939610930000000,  0.695587870000000,  0.253893250000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.351470190000000,  0.619292430000000,  0.560914880000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.999203380000000,  0.332592460000000,  0.528547100000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.000796620000000,  0.667407540000000,  0.471452900000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.380707570000000,  0.648529810000000,  0.939085120000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.060389070000000,  0.304412130000000,  0.746106750000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.980996390000000,  0.338595050000000,  0.341642910000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.415379890000000,  0.256498910000000,  0.645438380000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.619292430000000,  0.351470190000000,  0.060914880000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.244066240000000,  0.403058040000000,  0.968350570000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.019003610000000,  0.661404950000000,  0.658357090000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.403058040000000,  0.244066240000000,  0.468350570000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.648529810000000,  0.380707570000000,  0.439085120000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.256498910000000,  0.415379890000000,  0.145438380000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.326143260000000,  0.930540080000000,  0.652942270000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.304412130000000,  0.060389070000000,  0.246106750000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.743501090000000,  0.584620110000000,  0.854561620000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.080746490511472,    -0.140166297360011,     0.008386698971285 ] # a*  - [     0.080746490511472,     0.140166297360011,     0.008386698971285 ] # b*  - [    -0.000072260331044,     0.000000000000000,     0.066510823731407 ] # c*unit_cell:  lattice:  - [    12.383041830000000,     0.000000000000000,     0.013453490000000 ] # a  - [     0.000000000000000,     7.134382650000000,     0.000000000000000 ] # b  - [    -1.561442760000000,     0.000000000000000,    15.033450400000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.473050540000000,  0.379169410000000,  0.116307690000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.473050540000000,  0.620830590000000,  0.616307690000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.026949460000000,  0.120830590000000,  0.883692310000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.026949460000000,  0.879169410000000,  0.383692310000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.973050540000000,  0.879169410000000,  0.116307690000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.973050540000000,  0.120830590000000,  0.616307690000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.526949460000000,  0.620830590000000,  0.883692310000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.526949460000000,  0.379169410000000,  0.383692310000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Sb # 9    coordinates: [  0.251936920000000,  0.126826490000000,  0.246826660000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 10    coordinates: [  0.176998640000000,  0.631639610000000,  0.936768230000000 ]    mass: 121.760000    reduced_to: 10  - symbol: Sb # 11    coordinates: [  0.176998640000000,  0.368360390000000,  0.436768230000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 12    coordinates: [  0.248063080000000,  0.373173510000000,  0.753173340000000 ]    mass: 121.760000    reduced_to: 12  - symbol: Sb # 13    coordinates: [  0.323001360000000,  0.868360390000000,  0.063231770000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.251936920000000,  0.873173510000000,  0.746826660000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.248063080000000,  0.626826490000000,  0.253173340000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.323001360000000,  0.131639610000000,  0.563231770000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.751936920000000,  0.626826490000000,  0.246826660000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 18    coordinates: [  0.676998640000000,  0.131639610000000,  0.936768230000000 ]    mass: 121.760000    reduced_to: 10  - symbol: Sb # 19    coordinates: [  0.676998640000000,  0.868360390000000,  0.436768230000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 20    coordinates: [  0.748063080000000,  0.873173510000000,  0.753173340000000 ]    mass: 121.760000    reduced_to: 12  - symbol: Sb # 21    coordinates: [  0.823001360000000,  0.368360390000000,  0.063231770000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 22    coordinates: [  0.751936920000000,  0.373173510000000,  0.746826660000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 23    coordinates: [  0.748063080000000,  0.126826490000000,  0.253173340000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 24    coordinates: [  0.823001360000000,  0.631639610000000,  0.563231770000000 ]    mass: 121.760000    reduced_to: 16  - symbol: P  # 25    coordinates: [  0.398569650000000,  0.886847280000000,  0.394425130000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.101430350000000,  0.386847280000000,  0.105574870000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.398569650000000,  0.113152720000000,  0.894425130000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.101430350000000,  0.613152720000000,  0.605574870000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.898569650000000,  0.386847280000000,  0.394425130000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 30    coordinates: [  0.601430350000000,  0.886847280000000,  0.105574870000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 31    coordinates: [  0.898569650000000,  0.613152720000000,  0.894425130000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 32    coordinates: [  0.601430350000000,  0.113152720000000,  0.605574870000000 ]    mass: 30.973762    reduced_to: 28  - symbol: O  # 33    coordinates: [  0.176437860000000,  0.420504100000000,  0.031649430000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.164060600000000,  0.579440490000000,  0.354561620000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.128341670000000,  0.197801590000000,  0.152942270000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.371658330000000,  0.302198410000000,  0.847057730000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.340204280000000,  0.678799330000000,  0.158357090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.389427520000000,  0.050388090000000,  0.326582970000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.334102080000000,  0.666694540000000,  0.971452900000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.389427520000000,  0.949611910000000,  0.826582970000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.110572480000000,  0.449611910000000,  0.673417030000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.176437860000000,  0.579495900000000,  0.531649430000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.371658330000000,  0.697801590000000,  0.347057730000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.317599400000000,  0.622011530000000,  0.753893250000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.159795720000000,  0.821200670000000,  0.841642910000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.110572480000000,  0.550388090000000,  0.173417030000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.165897920000000,  0.833305460000000,  0.028547100000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.317599400000000,  0.377988470000000,  0.253893250000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.485381310000000,  0.133911120000000,  0.560914880000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.165897920000000,  0.166694540000000,  0.528547100000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.334102080000000,  0.333305460000000,  0.471452900000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.014618690000000,  0.633911120000000,  0.939085120000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.182400600000000,  0.122011530000000,  0.746106750000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.159795720000000,  0.178799330000000,  0.341642910000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.335939400000000,  0.920559510000000,  0.645438380000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.485381310000000,  0.866088880000000,  0.060914880000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.323562140000000,  0.079495900000000,  0.968350570000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.340204280000000,  0.321200670000000,  0.658357090000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.323562140000000,  0.920504100000000,  0.468350570000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.014618690000000,  0.366088880000000,  0.439085120000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.335939400000000,  0.079440490000000,  0.145438380000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.128341670000000,  0.802198410000000,  0.652942270000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.182400600000000,  0.877988470000000,  0.246106750000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.164060600000000,  0.420559510000000,  0.854561620000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.676437860000000,  0.920504100000000,  0.031649430000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 66    coordinates: [  0.664060600000000,  0.079440490000000,  0.354561620000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 67    coordinates: [  0.628341670000000,  0.697801590000000,  0.152942270000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 68    coordinates: [  0.871658330000000,  0.802198410000000,  0.847057730000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 69    coordinates: [  0.840204280000000,  0.178799330000000,  0.158357090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 70    coordinates: [  0.889427520000000,  0.550388090000000,  0.326582970000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 71    coordinates: [  0.834102080000000,  0.166694540000000,  0.971452900000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 72    coordinates: [  0.889427520000000,  0.449611910000000,  0.826582970000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 73    coordinates: [  0.610572480000000,  0.949611910000000,  0.673417030000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 74    coordinates: [  0.676437860000000,  0.079495900000000,  0.531649430000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 75    coordinates: [  0.871658330000000,  0.197801590000000,  0.347057730000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 76    coordinates: [  0.817599400000000,  0.122011530000000,  0.753893250000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 77    coordinates: [  0.659795720000000,  0.321200670000000,  0.841642910000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 78    coordinates: [  0.610572480000000,  0.050388090000000,  0.173417030000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 79    coordinates: [  0.665897920000000,  0.333305460000000,  0.028547100000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 80    coordinates: [  0.817599400000000,  0.877988470000000,  0.253893250000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 81    coordinates: [  0.985381310000000,  0.633911120000000,  0.560914880000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 82    coordinates: [  0.665897920000000,  0.666694540000000,  0.528547100000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 83    coordinates: [  0.834102080000000,  0.833305460000000,  0.471452900000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 84    coordinates: [  0.514618690000000,  0.133911120000000,  0.939085120000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 85    coordinates: [  0.682400600000000,  0.622011530000000,  0.746106750000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 86    coordinates: [  0.659795720000000,  0.678799330000000,  0.341642910000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 87    coordinates: [  0.835939400000000,  0.420559510000000,  0.645438380000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 88    coordinates: [  0.985381310000000,  0.366088880000000,  0.060914880000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 89    coordinates: [  0.823562140000000,  0.579495900000000,  0.968350570000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 90    coordinates: [  0.840204280000000,  0.821200670000000,  0.658357090000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 91    coordinates: [  0.823562140000000,  0.420504100000000,  0.468350570000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 92    coordinates: [  0.514618690000000,  0.866088880000000,  0.439085120000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 93    coordinates: [  0.835939400000000,  0.579440490000000,  0.145438380000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 94    coordinates: [  0.628341670000000,  0.302198410000000,  0.652942270000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 95    coordinates: [  0.682400600000000,  0.377988470000000,  0.246106750000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 96    coordinates: [  0.664060600000000,  0.920559510000000,  0.854561620000000 ]    mass: 15.999400    reduced_to: 64supercell:  lattice:  - [    12.383041830000000,     0.000000000000000,     0.013453490000000 ] # a  - [     0.000000000000000,     7.134382650000000,     0.000000000000000 ] # b  - [    -1.561442760000000,     0.000000000000000,    15.033450400000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.473050540000000,  0.379169410000000,  0.116307690000000 ]    mass: 39.098300    reduced_to: 1  - 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