# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a53f8626-f1f4-407c-82fd-e636bd1b0641/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 TbLiO2 / Pnma (62) / materials id 7137](https://mdr.nims.go.jp/datasets/63b3119c-40fe-4e41-b619-1ac6bd8b0ddc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     6     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </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 O Tb   1.0    11.1565236399999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.3698994500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2676205200000004 Li O Tb   4   8   4Direct   0.0671825900000000  0.2500000000000000  0.0967838100000000   0.9328174100000000  0.7500000000000000  0.9032161900000000   0.4328174100000000  0.7500000000000000  0.5967838100000000   0.5671825900000000  0.2500000000000000  0.4032161900000000   0.2050960600000000  0.2500000000000000  0.3080470100000000   0.7949039400000000  0.7500000000000000  0.6919529900000000   0.2949039400000000  0.7500000000000000  0.8080470100000000   0.7050960600000000  0.2500000000000000  0.1919529900000000   0.5257954200000000  0.2500000000000000  0.7577585800000000   0.4742045800000000  0.7500000000000000  0.2422414200000000   0.9742045800000000  0.7500000000000000  0.2577585800000000   0.0257954200000000  0.2500000000000000  0.7422414200000000   0.8599992700000000  0.2500000000000000  0.4524264400000000   0.1400007300000000  0.7500000000000000  0.5475735600000000   0.6400007300000000  0.7500000000000000  0.9524264400000000   0.3599992700000000  0.2500000000000000  0.0475735600000000vasp-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     6     4 0.000 0.000 0.000