# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/149f044e-2545-4dce-8e94-9366bf7f1c1c/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 K4SnSe4 / Pnma (62) / materials id 18132](https://mdr.nims.go.jp/datasets/139cdb2b-f51e-4f01-889c-6172fd9e4959)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 313.407900     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 Se Sn   1.0    14.4783129400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3121788199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2982172199999997 K Se Sn  16  16   4Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.4185870700000000  0.2500000000000000  0.9869863900000000   0.0814129300000000  0.7500000000000000  0.4869863900000000   0.5814129299999999  0.7500000000000000  0.0130136100000000   0.9185870700000001  0.2500000000000000  0.5130136100000000   0.2734313500000000  0.5486883299999998  0.8384865800000000   0.2265686500000000  0.4513116700000000  0.3384865800000000   0.7265686499999999  0.0486883300000000  0.1615134200000000   0.7734313500000000  0.9513116700000001  0.6615134200000000   0.7265686499999999  0.4513116700000000  0.1615134200000000   0.7734313500000000  0.5486883299999998  0.6615134200000000   0.2734313500000000  0.9513116700000001  0.8384865800000000   0.2265686500000000  0.0486883300000000  0.3384865800000000   0.8248415099999999  0.7500000000000000  0.9588260199999999   0.3248415100000000  0.7500000000000000  0.5411739800000002   0.6751584900000001  0.2500000000000000  0.4588260200000000   0.1751584900000000  0.2500000000000000  0.0411739800000000   0.0810544600000000  0.0497393100000000  0.6401666699999999   0.4189455400000000  0.9502606900000000  0.1401666700000000   0.9189455399999999  0.5497393100000000  0.3598333300000000   0.5810544600000001  0.4502606900000000  0.8598333300000001   0.9189455399999999  0.9502606900000000  0.3598333300000000   0.5810544600000001  0.0497393100000000  0.8598333300000001   0.0810544600000000  0.4502606900000000  0.6401666699999999   0.4189455400000000  0.5497393100000000  0.1401666700000000   0.3280874100000000  0.2500000000000000  0.6144705800000000   0.1719125900000000  0.7500000000000000  0.1144705800000000   0.6719125900000000  0.7500000000000000  0.3855294200000000   0.8280874100000000  0.2500000000000000  0.8855294200000000   0.6650751100000001  0.2500000000000000  0.7657519000000000   0.3349248900000000  0.7500000000000000  0.2342481000000000   0.1650751100000000  0.2500000000000000  0.7342481000000001   0.8349248900000000  0.7500000000000000  0.2657519000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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     2     2 0.000 0.000 0.000