# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a426eb97-08f5-40bf-b7e1-809a0c361924/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 K2Hg(PSe3)2 / P2_1/c (14) / materials id 568855](https://mdr.nims.go.jp/datasets/800c7a76-1844-445f-86e3-69bf8319e0c7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 Hg P Se   1.0    12.8296730100000005    0.0000000000000000   -0.1733703000000000     0.0000000000000000    7.1158508400000002    0.0000000000000000    -5.0862716299999997    0.0000000000000000   13.6360954299999992 K Hg P Se   8   4   8  24Direct   0.0884593200000000  0.4672390600000000  0.7173180100000001   0.3988332200000000  0.0419498200000000  0.1251583100000000   0.0884593200000000  0.0327609400000000  0.2173180100000000   0.6011667800000000  0.9580501800000000  0.8748416900000000   0.9115406800000000  0.9672390600000000  0.7826819899999999   0.9115406800000000  0.5327609400000000  0.2826819900000000   0.6011667800000000  0.5419498200000000  0.3748416900000000   0.3988332200000000  0.4580501800000000  0.6251583100000000   0.7594231100000000  0.3798960200000000  0.0278400800000000   0.7594231100000000  0.1201039800000000  0.5278400800000000   0.2405768900000000  0.6201039800000000  0.9721599200000000   0.2405768900000000  0.8798960200000000  0.4721599200000000   0.5405808300000000  0.9578261600000000  0.5818611400000000   0.9783722800000000  0.3873635400000000  0.9396886900000000   0.0216277200000000  0.8873635400000000  0.5603113100000000   0.0216277200000000  0.6126364600000000  0.0603113100000000   0.4594191700000000  0.0421738400000000  0.4181388600000000   0.5405808300000000  0.5421738400000000  0.0818611400000000   0.4594191700000000  0.4578261600000000  0.9181388600000000   0.9783722800000000  0.1126364600000000  0.4396886900000000   0.0983786900000000  0.8476607600000000  0.0028766400000000   0.1325709300000000  0.0012496800000000  0.6986821800000000   0.5939497600000000  0.0234117700000000  0.3567435700000000   0.4060502400000000  0.9765882299999999  0.6432564300000000   0.1404142400000000  0.2776683200000000  0.9375831100000001   0.6161621800000000  0.8171471299999999  0.0978621500000000   0.9016213100000000  0.1523392400000000  0.9971233600000000   0.6600597400000000  0.1912761100000000  0.6526999400000000   0.3838378200000000  0.1828528700000000  0.9021378500000000   0.8674290700000000  0.9987503200000000  0.3013178200000000   0.0983786900000000  0.6523392400000000  0.5028766400000000   0.6161621800000000  0.6828528700000001  0.5978621500000000   0.6600597400000000  0.3087238900000000  0.1526999400000000   0.3399402600000000  0.6912761100000000  0.8473000600000000   0.9016213100000000  0.3476607600000000  0.4971233600000000   0.8674290700000000  0.5012496799999999  0.8013178200000000   0.4060502400000000  0.5234117700000001  0.1432564300000000   0.1325709300000000  0.4987503200000000  0.1986821800000000   0.3399402600000000  0.8087238900000000  0.3473000600000000   0.5939497600000000  0.4765882300000000  0.8567435700000000   0.8595857600000000  0.7776683200000000  0.5624168899999999   0.8595857600000000  0.7223316799999999  0.0624168900000000   0.3838378200000000  0.3171471300000000  0.4021378500000000   0.1404142400000000  0.2223316800000000  0.4375831100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     3     1 0.000 0.000 0.000