# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/abc588f9-644d-4a82-8ede-e02b7fbcb1ed/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 CsCr5S8 / C2/m (12) / materials id 540569](https://mdr.nims.go.jp/datasets/8efd10fb-123c-4333-9fb3-0fe48bb342ca)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  30</c><c>Cr</c><c>     51.99600000</c><c>     12.00000000</c><c>  PAW_PBE Cr_pv 02Aug2007               </c></rc>    <rc><c>  48</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 = 345.385300     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 Cs Cr S   1.0    20.8698630799999982    0.0000000000000000    0.0775733900000000     0.0000000000000000    3.1468144800000002    0.0000000000000000    -5.0289510499999999    0.0000000000000000    6.6586667500000001 Cs Cr S   2  10  16Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8525615100000000  0.5000000000000000  0.7124296400000000   0.6474384900000000  0.0000000000000000  0.2875703600000000   0.7863404899999999  0.5000000000000000  0.9298958200000000   0.7136595100000001  0.0000000000000000  0.0701041800000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3525615100000000  0.0000000000000000  0.7124296400000000   0.1474384900000000  0.5000000000000000  0.2875703600000000   0.2863404900000000  0.0000000000000000  0.9298958200000000   0.2136595100000000  0.5000000000000000  0.0701041800000000   0.5725671200000000  0.0000000000000000  0.9638963000000000   0.9274328800000000  0.5000000000000000  0.0361037000000000   0.5884177500000001  0.5000000000000000  0.3452046200000000   0.9115822500000000  0.0000000000000000  0.6547953799999999   0.6629242900000001  0.5000000000000000  0.8290509600000000   0.8370757100000000  0.0000000000000000  0.1709490400000000   0.7420747000000000  0.5000000000000000  0.3263219000000000   0.7579253000000000  0.0000000000000000  0.6736781000000001   0.0725671200000000  0.5000000000000000  0.9638963000000000   0.4274328800000000  0.0000000000000000  0.0361037000000000   0.0884177500000000  0.0000000000000000  0.3452046200000000   0.4115822500000000  0.5000000000000000  0.6547953799999999   0.1629242900000000  0.0000000000000000  0.8290509600000000   0.3370757100000000  0.5000000000000000  0.1709490400000000   0.2420747000000000  0.0000000000000000  0.3263219000000000   0.2579253000000000  0.5000000000000000  0.6736781000000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 345.385300     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     6     3 0.000 0.000 0.000