# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6e315686-b855-4522-9a7e-6251f105cad7/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 Li2Ge2O5 / Ccc2 (37) / materials id 7998](https://mdr.nims.go.jp/datasets/6764bb30-df67-44f2-a421-d718e6da7f1e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 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>  32</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/POSCAR-unitcell Li O Ge   1.0     5.9577898800000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.3134746100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9570693600000002 Li O Ge   8  20   8Direct   0.1505255000000000  0.0555759400000000  0.6045004500000000   0.6505255000000000  0.4444240600000000  0.1045004500000000   0.8494745000000000  0.0555759400000000  0.1045004500000000   0.3494745000000000  0.4444240600000000  0.6045004500000000   0.6505255000000000  0.5555759400000000  0.6045004500000000   0.1505255000000000  0.9444240600000000  0.1045004500000000   0.3494745000000000  0.5555759400000000  0.1045004500000000   0.8494745000000000  0.9444240600000000  0.6045004500000000   0.8396752700000000  0.0663664400000000  0.4919577100000000   0.3396752700000000  0.4336335600000000  0.9919577100000000   0.7500000000000000  0.2500000000000000  0.5019103499999999   0.6603247300000000  0.4336335600000000  0.4919577100000000   0.2500000000000000  0.2500000000000000  0.0019103500000000   0.8856281500000001  0.3650779800000000  0.9534625300000000   0.3856281500000000  0.1349220200000000  0.4534625300000000   0.1143718500000000  0.3650779800000000  0.4534625300000000   0.6143718499999999  0.1349220200000000  0.9534625300000000   0.1603247300000000  0.0663664400000000  0.9919577100000000   0.3396752700000000  0.5663664400000000  0.4919577100000000   0.8396752700000000  0.9336335600000000  0.9919577100000000   0.2500000000000000  0.7500000000000000  0.5019103499999999   0.1603247300000000  0.9336335600000000  0.4919577100000000   0.7500000000000000  0.7500000000000000  0.0019103500000000   0.3856281500000000  0.8650779800000000  0.9534625300000000   0.8856281500000001  0.6349220200000000  0.4534625300000000   0.6143718499999999  0.8650779800000000  0.4534625300000000   0.1143718500000000  0.6349220200000000  0.9534625300000000   0.6603247300000000  0.5663664400000000  0.9919577100000000   0.3394072500000000  0.1460634600000000  0.0991593500000000   0.1605927500000000  0.3539365400000000  0.0991593500000000   0.6605927500000000  0.1460634600000000  0.5991593500000000   0.8394072500000000  0.3539365400000000  0.5991593500000000   0.8394072500000000  0.6460634599999999  0.0991593500000000   0.6605927500000000  0.8539365400000000  0.0991593500000000   0.1605927500000000  0.6460634599999999  0.5991593500000000   0.3394072500000000  0.8539365400000000  0.5991593500000000vasp-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     1     4 0.000 0.000 0.000