# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59ee760e-151a-4506-9fe9-600afa9d6ae9/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 TlAs5S8 / P2_1/c (14) / materials id 28442](https://mdr.nims.go.jp/datasets/26552356-bbed-42b2-bf40-71ccbf7ab2f9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>  40</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   8</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 = 375.246300     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 As Tl   1.0    15.4790055599999992    0.0000000000000000   -0.0248779200000000     0.0000000000000000    7.8284350399999996    0.0000000000000000    -0.3242442000000000    0.0000000000000000   10.6499937700000000 S As Tl  32  20   4Direct   0.6815958000000000  0.3279687800000000  0.8617520800000000   0.3184042000000000  0.8279687800000000  0.6382479200000000   0.3184042000000000  0.6720312200000000  0.1382479200000000   0.6815958000000000  0.1720312200000000  0.3617520800000000   0.8437723000000000  0.1729019100000000  0.0649025300000000   0.1562277000000000  0.6729019100000000  0.4350974700000000   0.1562277000000000  0.8270980900000000  0.9350974700000000   0.8437723000000000  0.3270980900000000  0.5649025300000000   0.1421293300000000  0.0425546600000000  0.2027549400000000   0.8578706700000001  0.5425546600000000  0.2972450600000000   0.8578706700000001  0.9574453400000000  0.7972450600000001   0.1421293300000000  0.4574453400000000  0.7027549399999999   0.1838945900000000  0.0944902300000000  0.5142127900000000   0.8161054100000000  0.5944902300000000  0.9857872100000000   0.8161054100000000  0.9055097700000000  0.4857872100000000   0.1838945900000000  0.4055097700000000  0.0142127900000000   0.0286489900000000  0.3180450600000000  0.3826167600000000   0.9713510100000000  0.8180450600000000  0.1173832400000000   0.9713510100000000  0.6819549400000000  0.6173832400000000   0.0286489900000000  0.1819549400000000  0.8826167600000000   0.3397485300000000  0.3842221800000000  0.6057254400000001   0.6602514700000000  0.8842221800000000  0.8942745599999999   0.6602514700000000  0.6157778199999999  0.3942745600000000   0.3397485300000000  0.1157778200000000  0.1057254400000000   0.4290312800000000  0.1057907500000000  0.3998669500000000   0.5709687200000000  0.6057907499999999  0.1001330500000000   0.5709687200000000  0.8942092500000000  0.6001330499999999   0.4290312800000000  0.3942092500000000  0.8998669500000001   0.5648016100000000  0.1419583600000000  0.0971576300000000   0.4351983900000000  0.6419583600000001  0.4028423700000000   0.4351983900000000  0.8580416399999999  0.9028423700000000   0.5648016100000000  0.3580416400000000  0.5971576300000000   0.8830133099999999  0.2709646100000000  0.3624344300000000   0.1169866900000000  0.7709646100000001  0.1375655700000000   0.1169866900000000  0.7290353899999999  0.6375655700000000   0.8830133099999999  0.2290353900000000  0.8624344300000000   0.5732581600000000  0.3840641100000000  0.3843489000000000   0.4267418400000000  0.8840641100000000  0.1156511000000000   0.4267418400000000  0.6159358900000000  0.6156511000000000   0.5732581600000000  0.1159358900000000  0.8843489000000000   0.2685491200000000  0.8741242400000000  0.4381980000000000   0.7314508800000000  0.3741242400000000  0.0618020000000000   0.7314508800000000  0.1258757600000000  0.5618020000000000   0.2685491200000000  0.6258757600000000  0.9381980000000000   0.0673308600000000  0.0379373900000000  0.3831414300000000   0.9326691400000000  0.5379373900000000  0.1168585700000000   0.9326691400000000  0.9620626100000000  0.6168585700000000   0.0673308600000000  0.4620626100000000  0.8831414300000000   0.5475418599999999  0.8450714699999999  0.3968771300000000   0.4524581400000000  0.3450714700000000  0.1031228700000000   0.4524581400000000  0.1549285300000000  0.6031228700000000   0.5475418599999999  0.6549285300000001  0.8968771300000000   0.2780580100000000  0.3492527300000000  0.3372267100000000   0.7219419899999999  0.8492527300000000  0.1627732900000000   0.7219419899999999  0.6507472700000000  0.6627732900000001   0.2780580100000000  0.1507472700000000  0.8372267100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     2     2 0.000 0.000 0.000