# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/947e8dd7-e6b7-431b-af2d-a47133beaadc/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 Li2TiGeO5 / P4/nmm (129) / materials id 13182](https://mdr.nims.go.jp/datasets/7440b5ee-1513-4856-9b4c-87addfdebf25)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     5 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>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 Ti Ge   1.0     6.6086376299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6086376299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.4076561700000001 Li O Ti Ge   4  10   2   2Direct   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7139374100000000  0.5000000000000000  0.7641216700000000   0.2860625900000000  0.5000000000000000  0.7641216700000000   0.0000000000000000  0.5000000000000000  0.2788690400000000   0.5000000000000000  0.0000000000000000  0.7211309600000000   0.5000000000000000  0.7139374100000000  0.2358783300000000   0.7860625900000000  0.0000000000000000  0.2358783300000000   0.2139374100000000  0.0000000000000000  0.2358783300000000   0.5000000000000000  0.2860625900000000  0.2358783300000000   0.0000000000000000  0.7860625900000000  0.7641216700000000   0.0000000000000000  0.2139374100000000  0.7641216700000000   0.5000000000000000  0.0000000000000000  0.1098325700000000   0.0000000000000000  0.5000000000000000  0.8901674300000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     3     3     4 0.000 0.000 0.000