# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5339de5d-8a3d-4edd-9820-5b9621823b85/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 K3Li2Nb5O15 / P4bm (100) / materials id 766938](https://mdr.nims.go.jp/datasets/55dd345d-bf43-4e1c-912a-d3b5fa2de788)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  12</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  30</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  90</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 = 648.744200     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 Li Nb O   1.0    12.6375523899999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.6375523899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.1233748600000002 K Li Nb O   6   4  10  30Direct   0.0000000000000000  0.0000000000000000  0.4922411100000000   0.1719035200000000  0.6719035200000000  0.5004796400000000   0.3280964800000000  0.1719035200000000  0.5004796400000000   0.5000000000000000  0.5000000000000000  0.4922411100000000   0.6719035200000000  0.8280964800000000  0.5004796400000000   0.8280964800000000  0.3280964800000000  0.5004796400000000   0.1245014500000000  0.3754985500000000  0.5670283400000000   0.3754985500000000  0.8754985500000000  0.5670283400000000   0.6245014500000000  0.1245014500000000  0.5670283400000000   0.8754985500000000  0.6245014500000000  0.5670283400000000   0.0000000000000000  0.5000000000000000  0.0062690900000000   0.0760829000000000  0.2076980000000000  0.0099153700000000   0.2076980000000000  0.9239171000000000  0.0099153700000000   0.2923020000000000  0.4239171000000000  0.0099153700000000   0.4239171000000000  0.7076979999999999  0.0099153700000000   0.5000000000000000  0.0000000000000000  0.0062690900000000   0.5760829000000001  0.2923020000000000  0.0099153700000000   0.7076979999999999  0.5760829000000001  0.0099153700000000   0.7923020000000001  0.0760829000000000  0.0099153700000000   0.9239171000000000  0.7923020000000001  0.0099153700000000   0.0000000000000000  0.5000000000000000  0.4585699600000000   0.0029396900000000  0.3457322200000000  0.9337400300000001   0.0681584300000000  0.8582839900000000  0.9632323600000000   0.0805185600000000  0.2161560800000000  0.4603431600000000   0.1417160100000000  0.0681584300000000  0.9632323600000000   0.1542677800000000  0.4970603100000000  0.9337400300000001   0.2106922000000000  0.2893078000000000  0.9469256100000000   0.2161560800000000  0.9194814400000000  0.4603431600000000   0.2838439200000000  0.4194814400000000  0.4603431600000000   0.2893078000000000  0.7893078000000000  0.9469256100000000   0.3457322200000000  0.9970603099999999  0.9337400300000001   0.3582839900000000  0.5681584300000000  0.9632323600000000   0.4194814400000000  0.7161560800000000  0.4603431600000000   0.4318415700000000  0.3582839900000000  0.9632323600000000   0.4970603100000000  0.8457322200000000  0.9337400300000001   0.5000000000000000  0.0000000000000000  0.4585699600000000   0.5029396900000001  0.1542677800000000  0.9337400300000001   0.5681584300000000  0.6417160100000000  0.9632323600000000   0.5805185600000000  0.2838439200000000  0.4603431600000000   0.6417160100000000  0.4318415700000000  0.9632323600000000   0.6542677800000001  0.0029396900000000  0.9337400300000001   0.7106922000000000  0.2106922000000000  0.9469256100000000   0.7161560800000000  0.5805185600000000  0.4603431600000000   0.7838439200000000  0.0805185600000000  0.4603431600000000   0.7893078000000000  0.7106922000000000  0.9469256100000000   0.8457322200000000  0.5029396900000001  0.9337400300000001   0.8582839900000000  0.9318415700000000  0.9632323600000000   0.9194814400000000  0.7838439200000000  0.4603431600000000   0.9318415700000000  0.1417160100000000  0.9632323600000000   0.9970603099999999  0.6542677800000001  0.9337400300000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     5 0.000 0.000 0.000