# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/15ed5440-7313-4b2a-9421-0f06ba8822b5/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 CsSmCdTe3 / Cmcm (63) / materials id 12497](https://mdr.nims.go.jp/datasets/a86299ab-d2f7-49e2-a53d-4896c849392e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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>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 = 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/POSCAR-unitcell Cd Te Cs Sm   1.0     4.5187525700000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.6935529699999989    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.7463444300000006 Cd Te Cs Sm   4  12   4   4Direct   0.0000000000000000  0.9631574500000000  0.7500000000000000   0.5000000000000000  0.5368425500000000  0.2500000000000000   0.5000000000000000  0.4631574500000000  0.7500000000000000   0.0000000000000000  0.0368425500000000  0.2500000000000000   0.5000000000000000  0.6257229200000001  0.0491646600000000   0.0000000000000000  0.8742770800000000  0.9508353400000000   0.0000000000000000  0.8742770800000000  0.5491646600000000   0.5000000000000000  0.6257229200000001  0.4508353400000000   0.0000000000000000  0.5680341700000000  0.7500000000000000   0.5000000000000000  0.9319658300000000  0.2500000000000000   0.0000000000000000  0.1257229200000000  0.0491646600000000   0.5000000000000000  0.3742770800000000  0.9508353400000000   0.5000000000000000  0.3742770800000000  0.5491646600000000   0.0000000000000000  0.1257229200000000  0.4508353400000000   0.5000000000000000  0.0680341700000000  0.7500000000000000   0.0000000000000000  0.4319658300000000  0.2500000000000000   0.5000000000000000  0.7503607200000000  0.7500000000000000   0.0000000000000000  0.7496392800000000  0.2500000000000000   0.0000000000000000  0.2503607200000000  0.7500000000000000   0.5000000000000000  0.2496392800000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000vasp-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     4     1     2 0.000 0.000 0.000