# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8d11d80f-4138-4d0a-9574-0d81936a4ac6/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 CsSm2CuSe4 / Cmcm (63) / materials id 16445](https://mdr.nims.go.jp/datasets/9a17ebb4-3c04-4caa-bfeb-f743dbe06aa0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <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>  32</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 Cu Se Cs Sm   1.0     4.1579591000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.5940938500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.4225154300000007 Cu Se Cs Sm   4  16   4   8Direct   0.0000000000000000  0.8347021999999999  0.7500000000000000   0.5000000000000000  0.6652978000000001  0.2500000000000000   0.5000000000000000  0.3347022000000000  0.7500000000000000   0.0000000000000000  0.1652978000000000  0.2500000000000000   0.0000000000000000  0.5774460299999999  0.2500000000000000   0.5000000000000000  0.9225539700000001  0.7500000000000000   0.5000000000000000  0.7591978000000000  0.1097099500000000   0.0000000000000000  0.7408022000000001  0.8902900499999999   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.7591978000000000  0.3902900500000000   0.0000000000000000  0.7408022000000001  0.6097099500000001   0.5000000000000000  0.0774460300000000  0.2500000000000000   0.0000000000000000  0.4225539700000000  0.7500000000000000   0.0000000000000000  0.2591978000000000  0.1097099500000000   0.5000000000000000  0.2408022000000000  0.8902900499999999   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.2591978000000000  0.3902900500000000   0.5000000000000000  0.2408022000000000  0.6097099500000001   0.5000000000000000  0.6068376600000001  0.7500000000000000   0.0000000000000000  0.8931623399999999  0.2500000000000000   0.0000000000000000  0.1068376600000000  0.7500000000000000   0.5000000000000000  0.3931623400000000  0.2500000000000000   0.0000000000000000  0.6337654400000000  0.0613260400000000   0.5000000000000000  0.8662345600000000  0.9386739600000000   0.0000000000000000  0.6337654400000000  0.4386739600000000   0.5000000000000000  0.8662345600000000  0.5613260400000000   0.5000000000000000  0.1337654400000000  0.0613260400000000   0.0000000000000000  0.3662345600000000  0.9386739600000000   0.5000000000000000  0.1337654400000000  0.4386739600000000   0.0000000000000000  0.3662345600000000  0.5613260400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     1 0.000 0.000 0.000