# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/20a1e68f-e0c1-4d38-9f62-9b3d83635163/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 Tl4SnS3 / P4/ncc (130) / materials id 9622](https://mdr.nims.go.jp/datasets/f8f7d75b-96fd-421b-b73a-e7edb37a885e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  64</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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 S Sn Tl   1.0     7.8574894899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8574894899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5634709000000004 S Sn Tl  12   4  16Direct   0.1658817700000000  0.8341182300000000  0.7500000000000000   0.6658817699999999  0.6658817699999999  0.7500000000000000   0.3341182300000000  0.3341182300000000  0.7500000000000000   0.8341182300000000  0.1658817700000000  0.7500000000000000   0.3341182300000000  0.6658817699999999  0.2500000000000000   0.8341182300000000  0.8341182300000000  0.2500000000000000   0.1658817700000000  0.1658817700000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.4233733800000000   0.6658817699999999  0.3341182300000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5766266200000000   0.0000000000000000  0.5000000000000000  0.0766266200000000   0.5000000000000000  0.0000000000000000  0.9233733800000000   0.5000000000000000  0.0000000000000000  0.7373152000000001   0.0000000000000000  0.5000000000000000  0.7626847999999999   0.0000000000000000  0.5000000000000000  0.2626848000000000   0.5000000000000000  0.0000000000000000  0.2373152000000000   0.1467847900000000  0.1554113400000000  0.6017475600000000   0.8532152100000000  0.8445886600000000  0.6017475600000000   0.1554113400000000  0.1467847900000000  0.8982524400000000   0.6554113400000000  0.3532152100000000  0.6017475600000000   0.3445886600000000  0.6467847900000000  0.6017475600000000   0.3532152100000000  0.6554113400000000  0.8982524400000000   0.6467847900000000  0.3445886600000000  0.8982524400000000   0.8445886600000000  0.8532152100000000  0.8982524400000000   0.3532152100000000  0.3445886600000000  0.3982524400000000   0.6467847900000000  0.6554113400000000  0.3982524400000000   0.3445886600000000  0.3532152100000000  0.1017475600000000   0.8445886600000000  0.1467847900000000  0.3982524400000000   0.1554113400000000  0.8532152100000000  0.3982524400000000   0.1467847900000000  0.8445886600000000  0.1017475600000000   0.8532152100000000  0.1554113400000000  0.1017475600000000   0.6554113400000000  0.6467847900000000  0.1017475600000000vasp-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     2     2     1 0.000 0.000 0.000