# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/810002fd-0823-402c-b5cb-a0fba96479ea/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 Li2CdGeO4 / Pmn2_1 (31) / materials id 7688](https://mdr.nims.go.jp/datasets/2cc630f8-899f-4308-a45e-ffa30d30e23e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     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>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  16</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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 Ge Cd   1.0     6.6267278799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4619980400000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1435295800000000 Li O Ge Cd   4   8   2   2Direct   0.2504252300000000  0.8296850900000000  0.9882253300000000   0.7504252300000001  0.1703149100000000  0.4882253300000000   0.7495747699999999  0.8296850900000000  0.9882253300000000   0.2495747700000000  0.1703149100000000  0.4882253300000000   0.0000000000000000  0.3679466400000000  0.5620175100000000   0.0000000000000000  0.7041904600000000  0.1385721400000000   0.5000000000000000  0.6320533600000000  0.0620175100000000   0.5000000000000000  0.2958095400000000  0.6385721400000000   0.2865774600000000  0.1640336200000000  0.1110381300000000   0.2134225400000000  0.8359663800000000  0.6110381300000001   0.7865774600000000  0.8359663800000000  0.6110381300000001   0.7134225400000000  0.1640336200000000  0.1110381300000000   0.0000000000000000  0.6849286700000000  0.4818716700000000   0.5000000000000000  0.3150713300000000  0.9818716700000000   0.5000000000000000  0.6796632800000000  0.4910117600000000   0.0000000000000000  0.3203367200000000  0.9910117600000000vasp-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     4     4 0.000 0.000 0.000