# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/352caf39-17b4-4d39-be2a-371d9c7e5b37/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 K3Sb2N2O6F7 / C2/m (12) / materials id 554645](https://mdr.nims.go.jp/datasets/a778576b-eba6-4911-ad3d-3363eb1b8d8a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</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>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>   8</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  28</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 Sb N O F   1.0    15.1845016600000005    0.0000000000000000   -0.0101033500000000     0.0000000000000000    5.5733516099999996    0.0000000000000000    -0.2034279200000000    0.0000000000000000    7.1300422299999999 K Sb N O F   6   4   4  12  14Direct   0.7177562300000000  0.5000000000000000  0.7415821300000001   0.7822437700000000  0.0000000000000000  0.2584178700000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2177562300000000  0.0000000000000000  0.7415821300000001   0.2822437700000000  0.5000000000000000  0.2584178700000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.9039927200000000  0.0000000000000000  0.7508702300000000   0.5960072800000000  0.5000000000000000  0.2491297700000000   0.4039927200000000  0.5000000000000000  0.7508702300000000   0.0960072800000000  0.0000000000000000  0.2491297700000000   0.5886761500000000  0.0000000000000000  0.9280569200000000   0.9113238500000000  0.5000000000000000  0.0719430800000000   0.0886761500000000  0.5000000000000000  0.9280569200000000   0.4113238500000000  0.0000000000000000  0.0719430800000000   0.6070070300000000  0.0000000000000000  0.1032884500000000   0.9209508700000000  0.6963726800000001  0.1571441100000000   0.5790491300000000  0.8036273200000000  0.8428558900000001   0.5790491300000000  0.1963726800000000  0.8428558900000001   0.9209508700000000  0.3036273200000000  0.1571441100000000   0.8929929700000000  0.5000000000000000  0.8967115500000000   0.1070070300000000  0.5000000000000000  0.1032884500000000   0.4209508700000000  0.1963726800000000  0.1571441100000000   0.0790491300000000  0.3036273200000000  0.8428558900000001   0.0790491300000000  0.6963726800000001  0.8428558900000001   0.4209508700000000  0.8036273200000000  0.1571441100000000   0.3929929700000000  0.0000000000000000  0.8967115500000000   0.6496580000000001  0.7375870800000000  0.4217154700000000   0.8503419999999999  0.2375870800000000  0.5782845300000000   0.6496580000000001  0.2624129200000000  0.4217154700000000   0.7135779500000000  0.5000000000000000  0.1297070100000000   0.8503419999999999  0.7624129200000000  0.5782845300000000   0.7864220500000000  0.0000000000000000  0.8702929900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1496580000000000  0.2375870800000000  0.4217154700000000   0.3503420000000000  0.7375870800000000  0.5782845300000000   0.1496580000000000  0.7624129200000000  0.4217154700000000   0.2135779500000000  0.0000000000000000  0.1297070100000000   0.3503420000000000  0.2624129200000000  0.5782845300000000   0.2864220500000000  0.5000000000000000  0.8702929900000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     1     3     3 0.000 0.000 0.000