# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3c1c2d62-72f1-4fa2-8a80-5c4a91da2cba/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 Li4GeS4 / Pnma (62) / materials id 30249](https://mdr.nims.go.jp/datasets/5ad98029-c29c-443e-a27b-4893eeda37c5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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/POSCAR-unitcell Li Ge S   1.0    14.0255846599999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7033579200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0727981000000000 Li Ge S  16   4  16Direct   0.4130653000000000  0.2500000000000000  0.6287310100000000   0.0869347000000000  0.7500000000000000  0.1287310100000000   0.5869347000000000  0.7500000000000000  0.3712689900000000   0.9130653000000000  0.2500000000000000  0.8712689900000000   0.1772791800000000  0.9998038500000000  0.6897235300000000   0.3227208200000000  0.0001961500000000  0.1897235300000000   0.8227208200000000  0.4998038500000000  0.3102764700000000   0.6772791800000000  0.5001961500000001  0.8102764700000000   0.8227208200000000  0.0001961500000000  0.3102764700000000   0.6772791800000000  0.9998038500000000  0.8102764700000000   0.1772791800000000  0.5001961500000001  0.6897235300000000   0.3227208200000000  0.4998038500000000  0.1897235300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.4112683100000000  0.7500000000000000  0.6471331100000000   0.0887316900000000  0.2500000000000000  0.1471331100000000   0.5887316899999999  0.2500000000000000  0.3528668900000000   0.9112683100000000  0.7500000000000000  0.8528668900000000   0.3434345800000000  0.9872508700000000  0.7806877700000000   0.1565654200000000  0.0127491300000000  0.2806877700000000   0.6565654200000000  0.4872508700000000  0.2193122300000000   0.8434345800000000  0.5127491300000000  0.7193122300000000   0.6565654200000000  0.0127491300000000  0.2193122300000000   0.8434345800000000  0.9872508700000000  0.7193122300000000   0.3434345800000000  0.5127491300000000  0.7806877700000000   0.1565654200000000  0.4872508700000000  0.2806877700000000   0.0846669800000000  0.2500000000000000  0.7829133000000000   0.4153330200000000  0.7500000000000000  0.2829133000000000   0.9153330200000001  0.7500000000000000  0.2170867000000000   0.5846669799999999  0.2500000000000000  0.7170867000000001   0.0622878000000000  0.7500000000000000  0.7286758700000000   0.4377122000000000  0.2500000000000000  0.2286758700000000   0.9377122000000000  0.2500000000000000  0.2713241300000000   0.5622878000000000  0.7500000000000000  0.7713241300000000vasp-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     1     3     3 0.000 0.000 0.000