# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0551cb50-1126-4ef6-8dba-a0add43e7589/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 LiIO3 / P6_3 (173) / materials id 613442](https://mdr.nims.go.jp/datasets/5078ecab-cb42-4042-b893-55073d6745a2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  72</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li I O   1.0     5.3967096400000001    0.0000000000000000    0.0000000000000000    -2.6983548300000000    4.6736876499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0474612900000002 Li I O   2   2   6Direct   0.0000000000000000  0.0000000000000000  0.4203912400000000   0.0000000000000000  0.0000000000000000  0.9203912400000001   0.6666666700000000  0.3333333300000000  0.4883032200000000   0.3333333300000000  0.6666666700000000  0.9883032200000000   0.2631809200000000  0.3397435300000000  0.1625351700000000   0.6602564700000000  0.9234373800000000  0.1625351700000000   0.7368190800000001  0.6602564700000000  0.6625351700000000   0.3397435300000000  0.0765626200000000  0.6625351700000000   0.9234373800000000  0.2631809200000000  0.6625351700000000   0.0765626200000000  0.7368190800000001  0.1625351700000000vasp-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     4     4     4 0.000 0.000 0.000