# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/80f61e9d-1acd-4320-a6b9-c45fda2f39d7/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 KZrSnF7 / Pmna (53) / materials id 556631](https://mdr.nims.go.jp/datasets/8e93c576-40c7-49da-8a37-b4eac4e03c8e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   8</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  56</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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 K Zr Sn F   1.0     8.3872697600000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9383444699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4132121400000006 K Zr Sn F   4   4   4  28Direct   0.2500000000000000  0.7857782200000000  0.7500000000000000   0.7500000000000000  0.7857782200000000  0.7500000000000000   0.7500000000000000  0.2142217800000000  0.2500000000000000   0.2500000000000000  0.2142217800000000  0.2500000000000000   0.5000000000000000  0.7492775199999999  0.0851639700000000   0.5000000000000000  0.2507224800000000  0.9148360300000000   0.0000000000000000  0.2507224800000000  0.5851639700000000   0.0000000000000000  0.7492775199999999  0.4148360300000000   0.5000000000000000  0.7593572900000000  0.4078408300000000   0.5000000000000000  0.2406427100000000  0.5921591700000000   0.0000000000000000  0.2406427100000000  0.9078408300000000   0.0000000000000000  0.7593572900000000  0.0921591700000000   0.5000000000000000  0.5008019699999999  0.8053063600000000   0.7662028600000000  0.8422807900000000  0.3912400500000000   0.7337971400000001  0.8422807900000000  0.1087599500000000   0.5000000000000000  0.1263331900000000  0.0724984500000000   0.5000000000000000  0.1218971500000000  0.4160787100000000   0.0000000000000000  0.9046526000000000  0.2594429100000000   0.5000000000000000  0.0953474000000000  0.7594429100000000   0.8570913700000000  0.5000000000000000  0.5000000000000000   0.2337971400000000  0.1577192100000000  0.6087599500000000   0.2662028600000000  0.8422807900000000  0.1087599500000000   0.2662028600000000  0.1577192100000000  0.8912400500000000   0.6429086300000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.8736668100000000  0.9275015500000000   0.0000000000000000  0.8736668100000000  0.5724984500000000   0.5000000000000000  0.4991980300000000  0.1946936400000000   0.0000000000000000  0.4991980300000000  0.3053063600000000   0.2337971400000000  0.8422807900000000  0.3912400500000000   0.0000000000000000  0.8781028500000000  0.9160787100000000   0.5000000000000000  0.8781028500000000  0.5839212899999999   0.5000000000000000  0.9046526000000000  0.2405570900000000   0.0000000000000000  0.1218971500000000  0.0839212900000000   0.0000000000000000  0.0953474000000000  0.7405570900000000   0.0000000000000000  0.5008019699999999  0.6946936400000000   0.0000000000000000  0.1263331900000000  0.4275015500000000   0.3570913700000000  0.5000000000000000  0.0000000000000000   0.1429086300000000  0.5000000000000000  0.5000000000000000   0.7337971400000001  0.1577192100000000  0.8912400500000000   0.7662028600000000  0.1577192100000000  0.6087599500000000vasp-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     3     2 0.000 0.000 0.000