# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a360a448-2dd5-4634-8f60-e09f2966ae30/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 TlBi(PS3)2 / P2_1 (4) / materials id 556592](https://mdr.nims.go.jp/datasets/c652ba90-291d-42c6-9dbc-de92b972a73a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 Tl Bi P S   1.0     6.5131208999999997    0.0000000000000000    0.0070497200000000     0.0000000000000000    7.2934455199999997    0.0000000000000000    -0.2352058300000000    0.0000000000000000    9.7515619499999993 Tl Bi P S   2   2   4  12Direct   0.1898766700000000  0.1473865700000000  0.9967888499999999   0.8101233300000000  0.6473865700000000  0.0032111500000000   0.7131356400000000  0.8855922000000001  0.5124151800000001   0.2868643600000000  0.3855922000000000  0.4875848200000000   0.8141569200000001  0.3680534400000000  0.6740410600000000   0.3064074400000000  0.6381469700000000  0.2000441200000000   0.6935925600000000  0.1381469700000000  0.7999558800000000   0.1858430800000000  0.8680534400000000  0.3259589400000000   0.3375601000000000  0.7236431900000000  0.0094667100000000   0.6624399000000001  0.2236431900000000  0.9905332900000000   0.8536314100000000  0.2514680600000000  0.4838599600000000   0.0907869600000000  0.4414293000000000  0.2292297000000000   0.5641085699999999  0.5592762400000000  0.3114130600000000   0.4160614200000000  0.0602249000000000  0.3246369600000000   0.0815142000000000  0.4559691300000000  0.7567276800000000   0.4358914300000000  0.0592762400000000  0.6885869400000000   0.1463685900000000  0.7514680600000000  0.5161400400000000   0.9184858000000000  0.9559691299999999  0.2432723200000000   0.5839385800000000  0.5602249000000000  0.6753630400000000   0.9092130400000000  0.9414293000000000  0.7707703000000000vasp-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     3     3     2 0.000 0.000 0.000