# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/790fe55e-b4fd-4635-9185-86bffbc085c5/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 Tl4SnS4 / P2_1/c (14) / materials id 5818](https://mdr.nims.go.jp/datasets/024aa228-e7cd-4428-9fe7-b08f342897e7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</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     8.1697712100000004    0.0000000000000000    0.1158901000000000     0.0000000000000000    8.1017924699999995    0.0000000000000000    -3.7522680600000000    0.0000000000000000   14.7183326300000008 S Sn Tl  16   4  16Direct   0.0647295500000000  0.8113604100000000  0.2175824800000000   0.9352704500000000  0.3113604100000000  0.2824175200000000   0.9352704500000000  0.1886395900000000  0.7824175200000000   0.0647295500000000  0.6886395900000000  0.7175824800000000   0.3003751000000000  0.3581592300000000  0.9685391300000000   0.6996249000000000  0.8581592300000001  0.5314608700000000   0.6996249000000000  0.6418407699999999  0.0314608700000000   0.3003751000000000  0.1418407700000000  0.4685391300000000   0.4075712400000000  0.4427704600000000  0.2896460200000000   0.5924287600000000  0.9427704600000000  0.2103539800000000   0.5924287600000000  0.5572295400000000  0.7103539800000001   0.4075712400000000  0.0572295400000000  0.7896460199999999   0.8239641200000000  0.3780634000000000  0.5323546900000000   0.1760358800000000  0.8780634000000000  0.9676453100000000   0.1760358800000000  0.6219366000000000  0.4676453100000000   0.8239641200000000  0.1219366000000000  0.0323546900000000   0.2060320500000000  0.1178844300000000  0.8783234800000000   0.7939679500000000  0.6178844299999999  0.6216765200000001   0.7939679500000000  0.8821155700000000  0.1216765200000000   0.2060320500000000  0.3821155700000000  0.3783234800000000   0.3992421600000000  0.7956331900000000  0.3619649200000000   0.6007578400000000  0.2956331900000000  0.1380350800000000   0.6007578400000000  0.2043668100000000  0.6380350800000000   0.3992421600000000  0.7043668100000000  0.8619649200000000   0.6118274500000001  0.1704294200000000  0.3867555200000000   0.3881725500000000  0.6704294200000001  0.1132444800000000   0.3881725500000000  0.8295705799999999  0.6132444800000000   0.6118274500000001  0.3295705800000000  0.8867555200000000   0.7977828400000000  0.6001273300000001  0.3677243100000000   0.2022171600000000  0.1001273300000000  0.1322756900000000   0.2022171600000000  0.3998726700000000  0.6322756899999999   0.7977828400000000  0.8998726700000000  0.8677243100000001   0.9732745200000000  0.9754853500000000  0.3769418600000000   0.0267254800000000  0.4754853500000000  0.1230581400000000   0.0267254800000000  0.0245146500000000  0.6230581399999999   0.9732745200000000  0.5245146500000000  0.8769418600000000vasp-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