# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb30b792-d3a9-47cc-b364-4a03c6122d47/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 CsSmGeS4 / P2_12_12_1 (19) / materials id 556979](https://mdr.nims.go.jp/datasets/3a9600b6-75a7-481b-8136-327a6487bb48)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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 Cs Sm Ge S   1.0     6.4751831099999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7198478499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.6551774899999998 Cs Sm Ge S   4   4   4  16Direct   0.9777897600000000  0.4939550100000000  0.5316244800000001   0.0222102400000000  0.9939550100000000  0.9683755200000000   0.5222102399999999  0.5060449899999999  0.0316244800000000   0.4777897600000000  0.0060449900000000  0.4683755200000000   0.2061921000000000  0.9814689900000000  0.2270969800000000   0.2938079000000000  0.0185310100000000  0.7270969800000000   0.7061921000000000  0.5185310100000000  0.7729030200000000   0.7938079000000000  0.4814689900000000  0.2729030200000000   0.7082738700000000  0.0153875100000000  0.1663203800000000   0.2082738700000000  0.4846124900000000  0.8336796200000001   0.2917261300000000  0.5153875100000000  0.3336796200000000   0.7917261300000000  0.9846124900000000  0.6663203799999999   0.3977130000000000  0.5815522399999999  0.2170915900000000   0.0990965700000000  0.2437064000000000  0.3463242500000000   0.8977130000000000  0.9184477600000001  0.7829084100000000   0.4009034300000000  0.7562936000000000  0.8463242500000000   0.9399595000000001  0.2537344900000000  0.1454880700000000   0.9009034300000001  0.7437064000000000  0.1536757500000000   0.5990965699999999  0.2562936000000000  0.6536757500000000   0.4399595000000000  0.2462655100000000  0.8545119300000000   0.5600404999999999  0.7462655100000000  0.6454880700000001   0.4389612500000000  0.0121854800000000  0.0916189200000000   0.0600405000000000  0.7537344900000000  0.3545119300000000   0.6022870000000000  0.0815522400000000  0.2829084100000000   0.1022870000000000  0.4184477600000000  0.7170915900000000   0.0610387500000000  0.9878145200000000  0.5916189199999999   0.9389612500000000  0.4878145200000000  0.9083810800000000   0.5610387500000000  0.5121854800000001  0.4083810800000000vasp-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     3     3     1 0.000 0.000 0.000