# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/df5c849b-6360-44c2-80e7-8869cffbfa7f/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 Cs2Mn3S4 / Ibam (72) / materials id 2884](https://mdr.nims.go.jp/datasets/555fc674-f9af-452d-9fb2-f2b1470d0d2e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </c></rc>    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 350.823200     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 S Mn Cs   1.0     5.1812278200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3616414900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8780229700000000 S Mn Cs  16  12   8Direct   0.7571119600000000  0.6276846400000000  0.8347737800000000   0.7571119600000000  0.3723153600000000  0.6652262200000000   0.2428880400000000  0.6276846400000000  0.6652262200000000   0.2428880400000000  0.3723153600000000  0.8347737800000000   0.7571119600000000  0.3723153600000000  0.3347737800000000   0.7571119600000000  0.6276846400000000  0.1652262200000000   0.2428880400000000  0.6276846400000000  0.3347737800000000   0.2428880400000000  0.3723153600000000  0.1652262200000000   0.2571119600000000  0.1276846400000000  0.3347737800000000   0.2571119600000000  0.8723153600000000  0.1652262200000000   0.7428880400000000  0.1276846400000000  0.1652262200000000   0.7428880400000000  0.8723153600000000  0.3347737800000000   0.2571119600000000  0.8723153600000000  0.8347737800000000   0.2571119600000000  0.1276846400000000  0.6652262200000000   0.7428880400000000  0.1276846400000000  0.8347737800000000   0.7428880400000000  0.8723153600000000  0.6652262200000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.7487833800000000  0.7500000000000000   0.5000000000000000  0.2512166200000000  0.7500000000000000   0.5000000000000000  0.7487833800000000  0.2500000000000000   0.5000000000000000  0.2512166200000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.2487833800000000  0.2500000000000000   0.0000000000000000  0.7512166200000000  0.2500000000000000   0.0000000000000000  0.2487833800000000  0.7500000000000000   0.0000000000000000  0.7512166200000000  0.7500000000000000   0.2480376900000000  0.1240257600000000  0.0000000000000000   0.7480376900000000  0.3759742400000000  0.0000000000000000   0.2519623100000000  0.6240257600000000  0.0000000000000000   0.7519623100000000  0.8759742400000000  0.0000000000000000   0.7480376900000000  0.6240257600000000  0.5000000000000000   0.2480376900000000  0.8759742400000000  0.5000000000000000   0.7519623100000000  0.1240257600000000  0.5000000000000000   0.2519623100000000  0.3759742400000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 350.823200     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     2     1 0.000 0.000 0.000