# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/43055982-ddba-4594-b6a5-d26421bfc567/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 Ca2GeS4 / Pnma (62) / materials id 540773](https://mdr.nims.go.jp/datasets/ced6e9c9-8a4e-4ceb-9d3e-b2c0ad78e7e8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 = 403.382200     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 = 403.382200     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 Ca Ge S   1.0    13.5652191799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1575201899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2642722800000001 Ca Ge S   8   4  16Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7265929700000000  0.7500000000000000  0.4826845000000000   0.7734070300000000  0.2500000000000000  0.9826845000000000   0.2734070300000000  0.2500000000000000  0.5173155000000000   0.2265929700000000  0.7500000000000000  0.0173155000000000   0.9064489900000000  0.7500000000000000  0.9079235800000000   0.5935510100000000  0.2500000000000000  0.4079235800000000   0.0935510100000000  0.2500000000000000  0.0920764200000000   0.4064489900000000  0.7500000000000000  0.5920764199999999   0.0581324100000000  0.7500000000000000  0.7695952600000000   0.4418675900000000  0.2500000000000000  0.2695952600000000   0.9418675900000000  0.2500000000000000  0.2304047400000000   0.5581324100000000  0.7500000000000000  0.7304047400000000   0.9071141500000000  0.7500000000000000  0.2589970000000000   0.5928858500000000  0.2500000000000000  0.7589970000000000   0.0928858500000000  0.2500000000000000  0.7410030000000001   0.4071141500000000  0.7500000000000000  0.2410030000000000   0.8303543799999999  0.9634696800000000  0.7584698599999999   0.6696456200000001  0.0365303200000000  0.2584698600000000   0.1696456200000000  0.4634696800000000  0.2415301400000000   0.3303543800000000  0.5365303200000000  0.7415301400000001   0.1696456200000000  0.0365303200000000  0.2415301400000000   0.3303543800000000  0.9634696800000000  0.7415301400000001   0.8303543799999999  0.5365303200000000  0.7584698599999999   0.6696456200000001  0.4634696800000000  0.2584698600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     2     3 0.000 0.000 0.000