# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/73652c93-6677-4a85-95d2-85d7b6c3cf18/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 Cd4SiS6 / Cc (9) / materials id 18179](https://mdr.nims.go.jp/datasets/e7843543-0daf-4041-8fb3-30e33f84c63f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 Si S Cd   1.0    12.2712821299999995    0.0000000000000000    0.0217751100000000     0.0000000000000000    7.0183974200000003    0.0000000000000000    -4.3085371099999996    0.0000000000000000   11.5049890399999999 Si S Cd   4  24  16Direct   0.7486038800000000  0.2310468900000000  0.4375447900000000   0.2486038800000000  0.2689531100000000  0.9375447900000000   0.2486038800000000  0.7310468900000000  0.4375447900000000   0.7486038800000000  0.7689531100000000  0.9375447900000000   0.1748850300000000  0.5134568700000000  0.9847727500000000   0.1748850300000000  0.4865431300000000  0.4847727500000000   0.9318581200000000  0.2412511300000000  0.4862038400000000   0.4318581200000000  0.2587488700000000  0.9862038400000001   0.3670928700000000  0.7293705300000000  0.8061183100000000   0.8670928700000000  0.7706294700000000  0.3061183100000000   0.1733059600000000  0.2221147800000000  0.7550463100000000   0.6733059600000000  0.2778852200000000  0.2550463100000000   0.7071908099999999  0.5257826200000000  0.0207491300000000   0.2071908100000000  0.9742173800000000  0.5207491300000000   0.9928023600000000  0.2508722800000000  0.1858034600000000   0.9928023600000000  0.7491277199999999  0.6858034600000000   0.6748850300000000  0.0134568700000000  0.9847727500000000   0.6748850300000000  0.9865431300000000  0.4847727500000000   0.4318581200000000  0.7412511300000000  0.4862038400000000   0.9318581200000000  0.7587488700000000  0.9862038400000001   0.8670928700000000  0.2293705300000000  0.8061183100000000   0.3670928700000000  0.2706294700000000  0.3061183100000000   0.6733059600000000  0.7221147800000001  0.7550463100000000   0.1733059600000000  0.7778852199999999  0.2550463100000000   0.2071908100000000  0.0257826200000000  0.0207491300000000   0.7071908099999999  0.4742173800000000  0.5207491300000000   0.4928023600000000  0.7508722800000001  0.1858034600000000   0.4928023600000000  0.2491277200000000  0.6858034600000000   0.9717391300000000  0.3938063000000000  0.6866929200000000   0.9717391300000000  0.6061936999999999  0.1866929200000000   0.3134234100000000  0.4224830800000000  0.6919364299999999   0.8134234100000000  0.0775169200000000  0.1919364300000000   0.1836911500000000  0.8041857299999999  0.8488676500000000   0.6836911500000000  0.6958142700000001  0.3488676500000000   0.9998073100000000  0.8893704000000000  0.4999644000000000   0.4998073100000000  0.6106296000000000  0.9999644000000000   0.4717391300000000  0.8938063000000001  0.6866929200000000   0.4717391300000000  0.1061937000000000  0.1866929200000000   0.8134234100000000  0.9224830800000000  0.6919364299999999   0.3134234100000000  0.5775169200000000  0.1919364300000000   0.6836911500000000  0.3041857300000000  0.8488676500000000   0.1836911500000000  0.1958142700000000  0.3488676500000000   0.4998073100000000  0.3893704000000000  0.4999644000000000   0.9998073100000000  0.1106296000000000  0.9999644000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     2     3     2 0.000 0.000 0.000