# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fa05813c-e21d-4a62-957e-b87f642e8427/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 Sm2PbS4 / I-42d (122) / materials id 675511](https://mdr.nims.go.jp/datasets/881a305c-439d-404b-8795-dc9362035e65)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  32</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 Sm Pb S   1.0     8.4915467600000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4915467600000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4684419000000002 Sm Pb S   8   4  16Direct   0.1321915600000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.1321915600000000  0.3750000000000000   0.8678084400000000  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.3678084400000000  0.8750000000000000   0.6321915600000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.6321915600000000  0.8750000000000000   0.3678084400000000  0.7500000000000000  0.1250000000000000   0.7500000000000000  0.8678084400000000  0.3750000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.4227476900000000  0.8301056000000000  0.4414238400000000   0.1698944000000000  0.4227476900000000  0.5585761600000000   0.8301056000000000  0.9227476900000000  0.6914238400000000   0.9227476900000000  0.1698944000000000  0.3085761600000000   0.0772523100000000  0.8301056000000000  0.3085761600000000   0.3301056000000000  0.0772523100000000  0.0585761600000000   0.0772523100000000  0.6698944000000000  0.9414238400000000   0.1698944000000000  0.0772523100000000  0.6914238400000000   0.9227476900000000  0.3301056000000000  0.9414238400000000   0.6698944000000000  0.9227476900000000  0.0585761600000000   0.3301056000000000  0.4227476900000000  0.1914238400000000   0.4227476900000000  0.6698944000000000  0.8085761600000000   0.5772523100000000  0.3301056000000000  0.8085761600000000   0.8301056000000000  0.5772523100000000  0.5585761600000000   0.5772523100000000  0.1698944000000000  0.4414238400000000   0.6698944000000000  0.5772523100000000  0.1914238400000000vasp-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     2     2     2 0.000 0.000 0.000