# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/443392c6-3b98-4bb2-9cd0-3e9678517ebb/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 Cs2CdBi2S5 / Pnma (62) / materials id 559668](https://mdr.nims.go.jp/datasets/e4212d42-b534-49a8-acf9-fbd8ff3eb3c6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  12</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  60</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 = 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 Cs Cd Bi S   1.0    15.7321029200000009    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1551503099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.3722918499999999 Cs Cd Bi S   8   4   8  20Direct   0.4951104100000000  0.7500000000000000  0.8736340100000000   0.0340220700000000  0.7500000000000000  0.1122415000000000   0.9659779300000000  0.2500000000000000  0.8877585000000000   0.4659779300000000  0.2500000000000000  0.6122415000000000   0.5048895900000000  0.2500000000000000  0.1263659900000000   0.0048895900000000  0.2500000000000000  0.3736340100000000   0.9951104100000000  0.7500000000000000  0.6263659900000000   0.5340220700000000  0.7500000000000000  0.3877585000000000   0.2107748000000000  0.2500000000000000  0.6445776999999999   0.7892252000000000  0.7500000000000000  0.3554223000000000   0.2892252000000000  0.7500000000000000  0.1445777000000000   0.7107748000000000  0.2500000000000000  0.8554223000000000   0.7541462200000000  0.2500000000000000  0.5176612600000000   0.7096685000000000  0.7500000000000000  0.6968785000000000   0.7903315000000000  0.2500000000000000  0.1968785000000000   0.2541462200000000  0.2500000000000000  0.9823387400000000   0.7458537800000000  0.7500000000000000  0.0176612600000000   0.2903315000000000  0.2500000000000000  0.3031215000000000   0.2096685000000000  0.7500000000000000  0.8031215000000000   0.2458537800000000  0.7500000000000000  0.4823387400000000   0.1356108100000000  0.2500000000000000  0.5232180200000001   0.6356108100000000  0.2500000000000000  0.9767819800000000   0.1378260100000000  0.7500000000000000  0.9382173400000000   0.6802789200000000  0.7500000000000000  0.1478088700000000   0.8621739900000001  0.2500000000000000  0.0617826600000000   0.8643891900000000  0.7500000000000000  0.4767819800000000   0.3197210800000000  0.2500000000000000  0.8521911300000000   0.1992242600000000  0.2500000000000000  0.1606696800000000   0.3949785500000000  0.7500000000000000  0.2502060400000000   0.8949785500000000  0.7500000000000000  0.2497939600000000   0.6050214500000000  0.2500000000000000  0.7497939600000000   0.3007757400000000  0.7500000000000000  0.6606696800000000   0.3621739900000000  0.2500000000000000  0.4382173400000000   0.1050214500000000  0.2500000000000000  0.7502060400000000   0.8007757400000000  0.7500000000000000  0.8393303200000000   0.6378260099999999  0.7500000000000000  0.5617826600000000   0.1802789200000000  0.7500000000000000  0.3521911300000000   0.6992242600000000  0.2500000000000000  0.3393303200000000   0.8197210800000000  0.2500000000000000  0.6478088700000000   0.3643891900000000  0.7500000000000000  0.0232180200000000vasp-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     1     5     1 0.000 0.000 0.000