# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eaf66a8c-3169-45e0-81a7-ae25d8f86527/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 Sm3Si2S8I / C2/c (15) / materials id 560356](https://mdr.nims.go.jp/datasets/1b898c61-145c-4dd2-a8b4-5b6fbc8dafb3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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/POSCAR-unitcell Sm Si S I   1.0    15.5695959100000003    0.0000000000000000    0.0450938400000000     0.0000000000000000    7.6717756100000001    0.0000000000000000    -1.5156809200000001    0.0000000000000000   10.5311388499999996 Sm Si S I  12   8  32   4Direct   0.3002196100000000  0.6230543600000000  0.8183989400000000   0.1997803900000000  0.8769456400000000  0.1816010600000000   0.3002196100000000  0.3769456400000000  0.3183989400000000   0.0000000000000000  0.6013588599999999  0.7500000000000000   0.1997803900000000  0.1230543600000000  0.6816010600000000   0.0000000000000000  0.3986411400000000  0.2500000000000000   0.8002196100000000  0.1230543600000000  0.8183989400000000   0.6997803899999999  0.3769456400000000  0.1816010600000000   0.8002196100000000  0.8769456400000000  0.3183989400000000   0.5000000000000000  0.1013588600000000  0.7500000000000000   0.6997803899999999  0.6230543600000000  0.6816010600000000   0.5000000000000000  0.8986411400000001  0.2500000000000000   0.1596233000000000  0.5371659400000000  0.5282362300000000   0.3403767000000000  0.0371659400000000  0.9717637700000000   0.1596233000000000  0.4628340600000000  0.0282362300000000   0.3403767000000000  0.9628340600000000  0.4717637700000000   0.6596233000000000  0.0371659400000000  0.5282362300000000   0.8403767000000000  0.5371659400000000  0.9717637700000000   0.6596233000000000  0.9628340600000000  0.0282362300000000   0.8403767000000000  0.4628340600000000  0.4717637700000000   0.1449410000000000  0.2495241400000000  0.1487636500000000   0.1483741100000000  0.3993896500000000  0.8331811200000000   0.2847994800000000  0.5706625300000000  0.0857260300000000   0.3516258900000000  0.8993896500000000  0.6668188800000000   0.3550590000000000  0.2504758600000000  0.8512363500000000   0.2152005200000000  0.9293374700000000  0.9142739700000000   0.1449410000000000  0.7504758600000000  0.6487636500000000   0.3516258900000000  0.1006103500000000  0.1668188800000000   0.2152005200000000  0.0706625300000000  0.4142739700000000   0.2847994800000000  0.4293374700000000  0.5857260300000000   0.0658578500000000  0.3414007200000000  0.5418550900000000   0.4341421500000000  0.1585992800000000  0.4581449100000000   0.1483741100000000  0.6006103500000000  0.3331811200000000   0.3550590000000000  0.7495241400000000  0.3512363500000000   0.4341421500000000  0.8414007200000000  0.9581449100000000   0.0658578500000000  0.6585992800000000  0.0418550900000000   0.6449410000000000  0.7495241400000000  0.1487636500000000   0.6483741100000000  0.8993896500000000  0.8331811200000000   0.7847994800000000  0.0706625300000000  0.0857260300000000   0.8516258900000000  0.3993896500000000  0.6668188800000000   0.8550590000000000  0.7504758600000000  0.8512363500000000   0.7152005200000000  0.4293374700000000  0.9142739700000000   0.6449410000000000  0.2504758600000000  0.6487636500000000   0.8516258900000000  0.6006103500000000  0.1668188800000000   0.7152005200000000  0.5706625300000000  0.4142739700000000   0.7847994800000000  0.9293374700000000  0.5857260300000000   0.5658578500000000  0.8414007200000000  0.5418550900000000   0.9341421500000000  0.6585992800000000  0.4581449100000000   0.6483741100000000  0.1006103500000000  0.3331811200000000   0.8550590000000000  0.2495241400000000  0.3512363500000000   0.9341421500000000  0.3414007200000000  0.9581449100000000   0.5658578500000000  0.1585992800000000  0.0418550900000000   0.0000000000000000  0.0150836100000000  0.7500000000000000   0.0000000000000000  0.9849163900000000  0.2500000000000000   0.5000000000000000  0.5150836100000000  0.7500000000000000   0.5000000000000000  0.4849163900000000  0.2500000000000000vasp-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     3     2 0.000 0.000 0.000