# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1f51976b-0944-44bc-b19d-d1a3203fba06/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 Tb3Si2S8I / C2/c (15) / materials id 560853](https://mdr.nims.go.jp/datasets/63d28f9f-67b9-466c-8f72-4837ae117f5c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </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 Tb Si S I   1.0    15.4313847000000006    0.0000000000000000    0.0516342700000000     0.0000000000000000    7.5690673300000002    0.0000000000000000    -1.6178414000000001    0.0000000000000000   10.4031330999999998 Tb Si S I  12   8  32   4Direct   0.7988540800000000  0.8757527400000000  0.3191003500000000   0.7011459200000000  0.3757527400000000  0.1808996500000000   0.7011459200000000  0.6242472600000000  0.6808996500000000   0.5000000000000000  0.8915013899999999  0.2500000000000000   0.7988540800000000  0.1242472600000000  0.8191003500000000   0.5000000000000000  0.1084986100000000  0.7500000000000000   0.2988540800000000  0.3757527400000000  0.3191003500000000   0.2011459200000000  0.8757527400000000  0.1808996500000000   0.2011459200000000  0.1242472600000000  0.6808996500000000   0.0000000000000000  0.3915013900000000  0.2500000000000000   0.2988540800000000  0.6242472600000000  0.8191003500000000   0.0000000000000000  0.6084986100000001  0.7500000000000000   0.8413765200000000  0.5379020100000000  0.9742096700000000   0.8413765200000000  0.4620979900000000  0.4742096700000000   0.6586234799999999  0.0379020100000000  0.5257903300000000   0.6586234799999999  0.9620979900000000  0.0257903300000000   0.3413765200000000  0.0379020100000000  0.9742096700000000   0.3413765200000000  0.9620979900000000  0.4742096700000000   0.1586234800000000  0.5379020100000000  0.5257903300000000   0.1586234800000000  0.4620979900000000  0.0257903300000000   0.7851667000000000  0.0697216800000000  0.0863241100000000   0.8528712600000000  0.6002979500000001  0.1717829500000000   0.7148333000000000  0.5697216800000000  0.4136758900000000   0.6471287400000000  0.1002979500000000  0.3282170500000000   0.6471287400000000  0.8997020500000000  0.8282170500000000   0.5654933700000000  0.1636751500000000  0.0366915000000000   0.8528712600000000  0.3997020500000000  0.6717829500000000   0.8560196099999999  0.2461685700000000  0.3522089200000000   0.8560196099999999  0.7538314300000000  0.8522089200000000   0.9345066300000000  0.6636751500000000  0.4633085000000000   0.5654933700000000  0.8363248500000000  0.5366915000000000   0.7148333000000000  0.4302783200000000  0.9136758900000000   0.6439803900000001  0.7461685700000000  0.1477910800000000   0.7851667000000000  0.9302783200000000  0.5863241100000001   0.9345066300000000  0.3363248500000000  0.9633085000000000   0.6439803900000001  0.2538314300000000  0.6477910800000000   0.2851667000000000  0.5697216800000000  0.0863241100000000   0.3528712600000000  0.1002979500000000  0.1717829500000000   0.2148333000000000  0.0697216800000000  0.4136758900000000   0.1471287400000000  0.6002979500000001  0.3282170500000000   0.1471287400000000  0.3997020500000000  0.8282170500000000   0.0654933700000000  0.6636751500000000  0.0366915000000000   0.3528712600000000  0.8997020500000000  0.6717829500000000   0.3560196100000000  0.7461685700000000  0.3522089200000000   0.3560196100000000  0.2538314300000000  0.8522089200000000   0.4345066300000000  0.1636751500000000  0.4633085000000000   0.0654933700000000  0.3363248500000000  0.5366915000000000   0.2148333000000000  0.9302783200000000  0.9136758900000000   0.1439803900000000  0.2461685700000000  0.1477910800000000   0.2851667000000000  0.4302783200000000  0.5863241100000001   0.4345066300000000  0.8363248500000000  0.9633085000000000   0.1439803900000000  0.7538314300000000  0.6477910800000000   0.5000000000000000  0.4818083100000000  0.2500000000000000   0.5000000000000000  0.5181916900000000  0.7500000000000000   0.0000000000000000  0.9818083100000000  0.2500000000000000   0.0000000000000000  0.0181916900000000  0.7500000000000000vasp-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