# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/95dadced-1e02-446d-96b5-0d3b5ba54d1c/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 Li4GeO4 / Cmcm (63) / materials id 4558](https://mdr.nims.go.jp/datasets/092187e9-16ad-4127-9a4a-ae9bdaea9fbd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</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>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     7.7702679100000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3155704200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0367991400000003 Li O Ge  16  16   4Direct   0.3518435800000000  0.7727700300000000  0.2500000000000000   0.6481564200000001  0.2272299700000000  0.7500000000000000   0.1610267000000000  0.0000000000000000  0.5000000000000000   0.8389733000000000  0.0000000000000000  0.0000000000000000   0.8389733000000000  0.0000000000000000  0.5000000000000000   0.1610267000000000  0.0000000000000000  0.0000000000000000   0.3518435800000000  0.2272299700000000  0.7500000000000000   0.6481564200000001  0.7727700300000000  0.2500000000000000   0.8518435799999999  0.2727700300000000  0.2500000000000000   0.1481564200000000  0.7272299700000000  0.7500000000000000   0.6610267000000001  0.5000000000000000  0.5000000000000000   0.3389733000000000  0.5000000000000000  0.0000000000000000   0.3389733000000000  0.5000000000000000  0.5000000000000000   0.6610267000000001  0.5000000000000000  0.0000000000000000   0.8518435799999999  0.7272299700000000  0.7500000000000000   0.1481564200000000  0.2727700300000000  0.2500000000000000   0.3042820400000000  0.9631225600000000  0.7500000000000000   0.6957179600000001  0.0368774400000000  0.2500000000000000   0.5000000000000000  0.7039385400000000  0.5057041200000000   0.5000000000000000  0.2960614600000000  0.0057041200000000   0.5000000000000000  0.7039385400000000  0.9942958800000000   0.5000000000000000  0.2960614600000000  0.4942958800000000   0.6957179600000001  0.9631225600000000  0.7500000000000000   0.3042820400000000  0.0368774400000000  0.2500000000000000   0.8042820400000000  0.4631225600000000  0.7500000000000000   0.1957179600000000  0.5368774400000000  0.2500000000000000   0.0000000000000000  0.2039385400000000  0.5057041200000000   0.0000000000000000  0.7960614600000000  0.0057041200000000   0.0000000000000000  0.2039385400000000  0.9942958800000000   0.0000000000000000  0.7960614600000000  0.4942958800000000   0.1957179600000000  0.4631225600000000  0.7500000000000000   0.8042820400000000  0.5368774400000000  0.2500000000000000   0.5000000000000000  0.1599555800000000  0.2500000000000000   0.5000000000000000  0.8400444200000000  0.7500000000000000   0.0000000000000000  0.6599555800000000  0.2500000000000000   0.0000000000000000  0.3400444200000000  0.7500000000000000vasp-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     3 0.000 0.000 0.000