# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c1f91b41-e2b3-4a27-a99d-ddc5db1d1d95/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 KNaSnF6 / Pna2_1 (33) / materials id 555076](https://mdr.nims.go.jp/datasets/91135ca0-729a-4f6b-8770-c190cc8ed6b5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  96</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 Na Sn F   1.0    11.8901883900000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.0247086699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1771661800000004 K Na Sn F   4   4   4  24Direct   0.4554693700000000  0.0385530900000000  0.7558782100000000   0.0445306300000000  0.5385530900000000  0.2558782100000000   0.9554693700000000  0.4614469100000000  0.7558782100000000   0.5445306300000000  0.9614469100000000  0.2558782100000000   0.6487052600000001  0.4453231400000000  0.5019818600000000   0.3512947400000000  0.5546768600000000  0.0019818600000000   0.8512947399999999  0.9453231400000000  0.0019818600000000   0.1487052600000000  0.0546768600000000  0.5019818600000000   0.6351914300000000  0.4495580700000000  0.9996198600000000   0.1351914300000000  0.0504419300000000  0.9996198600000000   0.3648085700000000  0.5504419300000001  0.4996198600000000   0.8648085700000000  0.9495580700000000  0.4996198600000000   0.3749427300000000  0.6495935600000000  0.2691229300000000   0.7087341000000000  0.1671138600000000  0.0629717700000000   0.0403991600000000  0.7814037300000000  0.9588704600000000   0.3590844200000000  0.4528697300000000  0.7315265399999999   0.6250572700000000  0.3504064400000000  0.7691229300000000   0.6409155799999999  0.5471302700000000  0.2315265400000000   0.7205927900000000  0.1014160000000000  0.4526162800000000   0.4596008400000000  0.2814037300000000  0.4588704600000000   0.5103367999999999  0.7121432999999999  0.5375120900000000   0.7912659000000000  0.6671138599999999  0.5629717700000000   0.2205927900000000  0.3985840000000000  0.4526162800000000   0.2794072100000000  0.8985840000000000  0.9526162800000000   0.9596008400000000  0.2185962700000000  0.4588704600000000   0.5403991600000000  0.7185962699999999  0.9588704600000000   0.9896632000000000  0.2121433000000000  0.0375120900000000   0.1409155800000000  0.9528697300000000  0.2315265400000000   0.0103368000000000  0.7878567000000000  0.5375120900000000   0.2912659000000000  0.8328861400000001  0.5629717700000000   0.8590844200000000  0.0471302700000000  0.7315265399999999   0.2087341000000000  0.3328861400000000  0.0629717700000000   0.4896632000000000  0.2878567000000000  0.0375120900000000   0.8749427300000000  0.8504064400000000  0.2691229300000000   0.7794072100000000  0.6014160000000000  0.9526162800000000   0.1250572700000000  0.1495935600000000  0.7691229300000000vasp-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