# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9f1e2975-da3d-4696-a24c-5488ef454959/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 Ca2SnS4 / Pnma (62) / materials id 866503](https://mdr.nims.go.jp/datasets/624f67f4-af66-4d9b-bfd8-bd21b507e822)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </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 = 336.295700     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 = 336.295700     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 Ca Sn S   1.0    13.7996648499999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1512334499999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4931285599999997 Ca Sn S   8   4  16Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7277998000000000  0.7500000000000000  0.0102485800000000   0.2277998000000000  0.7500000000000000  0.4897514200000000   0.2722002000000000  0.2500000000000000  0.9897514200000000   0.7722002000000000  0.2500000000000000  0.5102485800000001   0.9065163899999999  0.7500000000000000  0.5853651600000001   0.4065163900000000  0.7500000000000000  0.9146348399999999   0.0934836100000000  0.2500000000000000  0.4146348400000000   0.5934836100000001  0.2500000000000000  0.0853651600000000   0.0653748400000000  0.7500000000000000  0.7409726500000000   0.5653748400000000  0.7500000000000000  0.7590273500000000   0.9346251600000000  0.2500000000000000  0.2590273500000000   0.4346251600000000  0.2500000000000000  0.2409726500000000   0.9066156000000000  0.7500000000000000  0.2204682800000000   0.4066156000000000  0.7500000000000000  0.2795317200000000   0.0933844000000000  0.2500000000000000  0.7795317200000000   0.5933843999999999  0.2500000000000000  0.7204682800000000   0.8295354900000000  0.9784940300000000  0.7538860100000000   0.3295354900000000  0.5215059700000000  0.7461139900000000   0.1704645100000000  0.4784940300000000  0.2461139900000000   0.6704645100000000  0.0215059700000000  0.2538860100000000   0.1704645100000000  0.0215059700000000  0.2461139900000000   0.6704645100000000  0.4784940300000000  0.2538860100000000   0.8295354900000000  0.5215059700000000  0.7538860100000000   0.3295354900000000  0.9784940300000000  0.7461139900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2     3 0.000 0.000 0.000