# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/811facf7-c8bf-4613-9392-db4c086d073b/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 KGa(Te3O7)2 / Pa-3 (205) / materials id 559730](https://mdr.nims.go.jp/datasets/7ec93ac5-7bc7-48f9-ad21-21f8decbec4b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  24</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell K Ga Te O   1.0    10.8406345099999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8406345099999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8406345099999992 K Ga Te O   4   4  24  56Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.4908903900000000  0.2368273500000000  0.2659784700000000   0.9908903900000000  0.2368273500000000  0.2340215300000000   0.2631726500000000  0.7659784700000000  0.4908903900000000   0.7631726500000000  0.7340215299999999  0.5091096100000000   0.2368273500000000  0.2659784700000000  0.4908903900000000   0.2368273500000000  0.2340215300000000  0.9908903900000000   0.7659784700000000  0.4908903900000000  0.2631726500000000   0.2659784700000000  0.4908903900000000  0.2368273500000000   0.7340215299999999  0.5091096100000000  0.7631726500000000   0.4908903900000000  0.2631726500000000  0.7659784700000000   0.2659784700000000  0.0091096100000000  0.7368273500000000   0.5091096100000000  0.7368273500000000  0.2340215300000000   0.2340215300000000  0.9908903900000000  0.2368273500000000   0.7631726500000000  0.7659784700000000  0.0091096100000000   0.7368273500000000  0.2340215300000000  0.5091096100000000   0.7659784700000000  0.0091096100000000  0.7631726500000000   0.9908903900000000  0.2631726500000000  0.7340215299999999   0.2340215300000000  0.5091096100000000  0.7368273500000000   0.7340215299999999  0.9908903900000000  0.2631726500000000   0.0091096100000000  0.7631726500000000  0.7659784700000000   0.2631726500000000  0.7340215299999999  0.9908903900000000   0.0091096100000000  0.7368273500000000  0.2659784700000000   0.5091096100000000  0.7631726500000000  0.7340215299999999   0.7368273500000000  0.2659784700000000  0.0091096100000000   0.3743639400000000  0.8877986100000000  0.8100833800000000   0.1256360600000000  0.1122013900000000  0.3100833800000000   0.6271612100000000  0.9311499200000000  0.3869984500000000   0.6122013900000001  0.3100833800000000  0.3743639400000000   0.1256360600000000  0.3877986100000000  0.8100833800000000   0.6256360599999999  0.3877986100000000  0.6899166200000000   0.9311499200000000  0.1130015500000000  0.1271612100000000   0.8743639400000001  0.6122013900000001  0.1899166200000000   0.1271612100000000  0.9311499200000000  0.1130015500000000   0.5688500800000000  0.6130015500000000  0.1271612100000000   0.8100833800000000  0.3743639400000000  0.8877986100000000   0.3869984500000000  0.6271612100000000  0.9311499200000000   0.6477917100000000  0.6477917100000000  0.6477917100000000   0.8877986100000000  0.8100833800000000  0.3743639400000000   0.3728387900000000  0.0688500800000000  0.6130015500000000   0.3728387900000000  0.4311499200000000  0.1130015500000000   0.3877986100000000  0.8100833800000000  0.1256360600000000   0.0688500800000000  0.8869984500000000  0.8728387900000000   0.5688500800000000  0.8869984500000000  0.6271612100000000   0.3522082900000000  0.1477917100000000  0.8522082900000000   0.8728387900000000  0.4311499200000000  0.3869984500000000   0.4311499200000000  0.3869984500000000  0.8728387900000000   0.6477917100000000  0.8522082900000000  0.1477917100000000   0.9311499200000000  0.3869984500000000  0.6271612100000000   0.8743639400000001  0.8877986100000000  0.6899166200000000   0.6256360599999999  0.1122013900000000  0.1899166200000000   0.0688500800000000  0.6130015500000000  0.3728387900000000   0.8877986100000000  0.6899166200000000  0.8743639400000001   0.3100833800000000  0.3743639400000000  0.6122013900000001   0.6899166200000000  0.8743639400000001  0.8877986100000000   0.8728387900000000  0.0688500800000000  0.8869984500000000   0.6122013900000001  0.1899166200000000  0.8743639400000001   0.3522082900000000  0.3522082900000000  0.3522082900000000   0.3877986100000000  0.6899166200000000  0.6256360599999999   0.6271612100000000  0.5688500800000000  0.8869984500000000   0.1899166200000000  0.8743639400000001  0.6122013900000001   0.1477917100000000  0.8522082900000000  0.3522082900000000   0.6130015500000000  0.3728387900000000  0.0688500800000000   0.6899166200000000  0.6256360599999999  0.3877986100000000   0.1122013900000000  0.3100833800000000  0.1256360600000000   0.8100833800000000  0.1256360600000000  0.3877986100000000   0.4311499200000000  0.1130015500000000  0.3728387900000000   0.1122013900000000  0.1899166200000000  0.6256360599999999   0.6130015500000000  0.1271612100000000  0.5688500800000000   0.1130015500000000  0.1271612100000000  0.9311499200000000   0.1899166200000000  0.6256360599999999  0.1122013900000000   0.3100833800000000  0.1256360600000000  0.1122013900000000   0.8522082900000000  0.3522082900000000  0.1477917100000000   0.3743639400000000  0.6122013900000001  0.3100833800000000   0.1130015500000000  0.3728387900000000  0.4311499200000000   0.3869984500000000  0.8728387900000000  0.4311499200000000   0.1477917100000000  0.6477917100000000  0.8522082900000000   0.8522082900000000  0.1477917100000000  0.6477917100000000   0.1271612100000000  0.5688500800000000  0.6130015500000000   0.8869984500000000  0.6271612100000000  0.5688500800000000   0.8869984500000000  0.8728387900000000  0.0688500800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000