# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5879a324-8c6b-4a6f-b8e9-ec2845821ca8/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 K2Te2As / Pnma (62) / materials id 29380](https://mdr.nims.go.jp/datasets/353e4be3-30f2-416e-a1e7-2c71a037d235)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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 K As Te   1.0    19.8093128400000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3088625100000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0292215900000006 K As Te  16   8  16Direct   0.5440616300000001  0.2500000000000000  0.4170457600000000   0.4559383700000000  0.7500000000000000  0.5829542400000001   0.9559383700000000  0.7500000000000000  0.9170457600000000   0.0440616300000000  0.2500000000000000  0.0829542400000000   0.1865961000000000  0.2500000000000000  0.4990394400000000   0.8134039000000000  0.7500000000000000  0.5009605600000000   0.3134039000000000  0.7500000000000000  0.9990394400000000   0.6865961000000000  0.2500000000000000  0.0009605600000000   0.7151126900000000  0.2500000000000000  0.6028192700000000   0.2848873100000000  0.7500000000000000  0.3971807300000000   0.7848873100000000  0.7500000000000000  0.1028192700000000   0.2151126900000000  0.2500000000000000  0.8971807300000000   0.4400308100000000  0.2500000000000000  0.9241206300000000   0.5599691900000000  0.7500000000000000  0.0758793700000000   0.0599691900000000  0.7500000000000000  0.4241206300000000   0.9400308100000000  0.2500000000000000  0.5758793700000000   0.3452705500000000  0.2500000000000000  0.3070805100000000   0.6547294500000000  0.7500000000000000  0.6929194900000000   0.1547294500000000  0.7500000000000000  0.8070805100000000   0.8452705500000000  0.2500000000000000  0.1929194900000000   0.3851557200000000  0.2500000000000000  0.5682146299999999   0.6148442800000000  0.7500000000000000  0.4317853700000000   0.1148442800000000  0.7500000000000000  0.0682146300000000   0.8851557200000000  0.2500000000000000  0.9317853700000001   0.4182901000000000  0.9987573900000000  0.2408667600000000   0.5817099000000000  0.4987573900000000  0.7591332399999999   0.0817099000000000  0.0012426100000000  0.7408667600000001   0.9182901000000000  0.5012426100000000  0.2591332400000000   0.5817099000000000  0.0012426100000000  0.7591332399999999   0.4182901000000000  0.5012426100000000  0.2408667600000000   0.9182901000000000  0.9987573900000000  0.2591332400000000   0.0817099000000000  0.4987573900000000  0.7408667600000001   0.1811867800000000  0.9909931600000000  0.1820888200000000   0.8188132200000000  0.4909931600000000  0.8179111800000000   0.3188132200000000  0.0090068400000000  0.6820888199999999   0.6811867800000000  0.5090068400000001  0.3179111800000000   0.8188132200000000  0.0090068400000000  0.8179111800000000   0.1811867800000000  0.5090068400000001  0.1820888200000000   0.6811867800000000  0.9909931600000000  0.3179111800000000   0.3188132200000000  0.4909931600000000  0.6820888199999999vasp-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