# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1b8bf991-f2f0-4f1d-928f-cb4e30d9a1e0/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 K2Zn2(SO4)3 / P2_13 (198) / materials id 6115](https://mdr.nims.go.jp/datasets/76366d90-451e-4ca9-aa08-db40d83cdc34)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</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>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O S K Zn   1.0     9.9355209500000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9355209500000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9355209500000008 O S K Zn  48  12   8   8Direct   0.2546194400000000  0.5959970800000001  0.6629976399999999   0.7546194400000000  0.9040029200000000  0.3370023600000000   0.7453805600000001  0.0959970800000000  0.8370023600000001   0.9040029200000000  0.3370023600000000  0.7546194400000000   0.8370023600000001  0.7453805600000001  0.0959970800000000   0.3370023600000000  0.7546194400000000  0.9040029200000000   0.5959970800000001  0.6629976399999999  0.2546194400000000   0.6629976399999999  0.2546194400000000  0.5959970800000001   0.0959970800000000  0.8370023600000001  0.7453805600000001   0.4040029200000000  0.1629976400000000  0.2453805600000000   0.1629976400000000  0.2453805600000000  0.4040029200000000   0.2453805600000000  0.4040029200000000  0.1629976400000000   0.2572510100000000  0.4963709300000000  0.4438026300000000   0.7572510100000001  0.0036290700000000  0.5561973700000000   0.7427489899999999  0.9963709300000000  0.0561973700000000   0.0036290700000000  0.5561973700000000  0.7572510100000001   0.0561973700000000  0.7427489899999999  0.9963709300000000   0.5561973700000000  0.7572510100000001  0.0036290700000000   0.9990090200000000  0.5774375400000000  0.1708183600000000   0.4963709300000000  0.4438026300000000  0.2572510100000000   0.9963709300000000  0.0561973700000000  0.7427489899999999   0.5036290700000000  0.9438026300000000  0.2427489900000000   0.9438026300000000  0.2427489900000000  0.5036290700000000   0.2427489900000000  0.5036290700000000  0.9438026300000000   0.4225624600000000  0.6708183599999999  0.5009909800000000   0.9225624600000000  0.8291816400000001  0.4990090200000000   0.5774375400000000  0.1708183600000000  0.9990090200000000   0.8291816400000001  0.4990090200000000  0.9225624600000000   0.3106745100000000  0.2743481800000000  0.9628603300000000   0.9628603300000000  0.3106745100000000  0.2743481800000000   0.2743481800000000  0.9628603300000000  0.3106745100000000   0.2256518200000000  0.0371396700000000  0.8106745100000000   0.4628603300000000  0.1893254900000000  0.7256518199999999   0.7256518199999999  0.4628603300000000  0.1893254900000000   0.5371396700000000  0.6893254900000000  0.7743481800000001   0.0371396700000000  0.8106745100000000  0.2256518200000000   0.7743481800000001  0.5371396700000000  0.6893254900000000   0.8106745100000000  0.2256518200000000  0.0371396700000000   0.6893254900000000  0.7743481800000001  0.5371396700000000   0.1893254900000000  0.7256518199999999  0.4628603300000000   0.0774375400000000  0.3291816400000000  0.0009909800000000   0.0009909800000000  0.0774375400000000  0.3291816400000000   0.3291816400000000  0.0009909800000000  0.0774375400000000   0.1708183600000000  0.9990090200000000  0.5774375400000000   0.5009909800000000  0.4225624600000000  0.6708183599999999   0.6708183599999999  0.5009909800000000  0.4225624600000000   0.4990090200000000  0.9225624600000000  0.8291816400000001   0.4438026300000000  0.2572510100000000  0.4963709300000000   0.2812693900000000  0.6232005100000000  0.5196612900000002   0.7812693900000001  0.8767994900000000  0.4803387100000000   0.7187306099999999  0.1232005100000000  0.9803387099999999   0.8767994900000000  0.4803387100000000  0.7812693900000001   0.9803387099999999  0.7187306099999999  0.1232005100000000   0.4803387100000000  0.7812693900000001  0.8767994900000000   0.6232005100000000  0.5196612900000002  0.2812693900000000   0.5196612900000002  0.2812693900000000  0.6232005100000000   0.1232005100000000  0.9803387099999999  0.7187306099999999   0.2187306100000000  0.3767994900000000  0.0196612900000000   0.0196612900000000  0.2187306100000000  0.3767994900000000   0.3767994900000000  0.0196612900000000  0.2187306100000000   0.6850336800000000  0.1850336800000000  0.3149663200000000   0.3149663200000000  0.6850336800000000  0.1850336800000000   0.9500862900000000  0.5499137100000000  0.4500862900000000   0.1850336800000000  0.3149663200000000  0.6850336800000000   0.0499137100000000  0.0499137100000000  0.0499137100000000   0.4500862900000000  0.9500862900000000  0.5499137100000000   0.5499137100000000  0.4500862900000000  0.9500862900000000   0.8149663200000000  0.8149663200000000  0.8149663200000000   0.3356721400000000  0.3356721400000000  0.3356721400000000   0.1643278600000000  0.6643278600000000  0.8356721400000000   0.8356721400000000  0.1643278600000000  0.6643278600000000   0.6643278600000000  0.8356721400000000  0.1643278600000000   0.5920052700000000  0.5920052700000000  0.5920052700000000   0.0920052700000000  0.9079947300000000  0.4079947300000000   0.4079947300000000  0.0920052700000000  0.9079947300000000   0.9079947300000000  0.4079947300000000  0.0920052700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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