# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/79e38cb3-4043-4fa5-85ad-715786df145a/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 Zr(Se2Cl3)2 / P4_2/ncm (138) / materials id 619928](https://mdr.nims.go.jp/datasets/8b8ce08f-5309-4829-854a-65ae93b3d268)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Zr Se Cl   1.0    10.8507790499999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8507790499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5328813199999995 Zr Se Cl   4  16  24Direct   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.6584034599999999  0.8415965400000001  0.8323494400000000   0.8415965400000001  0.6584034599999999  0.6676505600000000   0.6436724100000000  0.6436724100000000  0.7500000000000000   0.8563275900000000  0.1436724100000000  0.2500000000000000   0.1436724100000000  0.1436724100000000  0.7500000000000000   0.3563275900000000  0.3563275900000000  0.7500000000000000   0.1584034600000000  0.3415965400000000  0.6676505600000000   0.3415965400000000  0.1584034600000000  0.8323494400000000   0.1436724100000000  0.8563275900000000  0.2500000000000000   0.6436724100000000  0.3563275900000000  0.2500000000000000   0.8563275900000000  0.8563275900000000  0.7500000000000000   0.3563275900000000  0.6436724100000000  0.2500000000000000   0.1584034600000000  0.6584034599999999  0.1676505600000000   0.3415965400000000  0.8415965400000001  0.3323494400000000   0.6584034599999999  0.1584034600000000  0.3323494400000000   0.8415965400000001  0.3415965400000000  0.1676505600000000   0.9213766300000000  0.8064197600000000  0.1047774000000000   0.1140831800000000  0.6140831800000000  0.8668537500000000   0.4213766300000000  0.6935802400000000  0.8952226000000000   0.6140831800000000  0.8859168200000000  0.1331462500000000   0.5786233700000001  0.3064197600000000  0.8952226000000000   0.6935802400000000  0.4213766300000000  0.6047774000000000   0.0786233700000000  0.1935802400000000  0.1047774000000000   0.5786233700000001  0.6935802400000000  0.3952226000000000   0.1935802400000000  0.0786233700000000  0.3952226000000000   0.6935802400000000  0.5786233700000001  0.1047774000000000   0.4213766300000000  0.3064197600000000  0.3952226000000000   0.9213766300000000  0.1935802400000000  0.6047774000000000   0.3859168200000000  0.1140831800000000  0.1331462500000000   0.3064197600000000  0.5786233700000001  0.6047774000000000   0.8859168200000000  0.6140831800000000  0.3668537500000000   0.3064197600000000  0.4213766300000000  0.1047774000000000   0.6140831800000000  0.1140831800000000  0.6331462500000000   0.1935802400000000  0.9213766300000000  0.8952226000000000   0.8064197600000000  0.0786233700000000  0.8952226000000000   0.8859168200000000  0.3859168200000000  0.8668537500000000   0.8064197600000000  0.9213766300000000  0.3952226000000000   0.3859168200000000  0.8859168200000000  0.6331462500000000   0.0786233700000000  0.8064197600000000  0.6047774000000000   0.1140831800000000  0.3859168200000000  0.3668537500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2 0.000 0.000 0.000