# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0552f330-72a4-4134-992d-35cf895cd7e8/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 CsSmCdSe3 / Cmcm (63) / materials id 510062](https://mdr.nims.go.jp/datasets/43eb41fc-8aab-4dbf-b7a1-e73c34697ae2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <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>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sm Cs Cd Se   1.0     4.2806000600000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.7975153800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1135085399999998 Sm Cs Cd Se   4   4   4  12Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2450573000000000  0.7500000000000000   0.0000000000000000  0.2549427000000000  0.2500000000000000   0.0000000000000000  0.7450573000000000  0.7500000000000000   0.5000000000000000  0.7549427000000000  0.2500000000000000   0.0000000000000000  0.4616088100000000  0.7500000000000000   0.5000000000000000  0.0383911900000000  0.2500000000000000   0.5000000000000000  0.9616088100000000  0.7500000000000000   0.0000000000000000  0.5383911900000000  0.2500000000000000   0.0000000000000000  0.3780170800000000  0.9510737400000000   0.5000000000000000  0.1219829200000000  0.0489262600000000   0.5000000000000000  0.1219829200000000  0.4510737400000000   0.0000000000000000  0.3780170800000000  0.5489262600000000   0.0000000000000000  0.0634436600000000  0.7500000000000000   0.5000000000000000  0.4365563400000000  0.2500000000000000   0.5000000000000000  0.8780170800000000  0.9510737400000000   0.0000000000000000  0.6219829200000000  0.0489262600000000   0.0000000000000000  0.6219829200000000  0.4510737400000000   0.5000000000000000  0.8780170800000000  0.5489262600000000   0.5000000000000000  0.5634436600000000  0.7500000000000000   0.0000000000000000  0.9365563400000000  0.2500000000000000vasp-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     5     1     2 0.000 0.000 0.000