# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/960def57-face-4058-9bdd-b837fa999928/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 K3SnIrCl8 / Pmn2_1 (31) / materials id 568970](https://mdr.nims.go.jp/datasets/ec250fd7-6cf9-49d8-8712-1a3ea7bfe05d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>Ir</c><c>    192.22000000</c><c>      9.00000000</c><c>  PAW_PBE Ir 06Sep2000                  </c></rc>    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell K Sn Ir Cl   1.0     9.4289734999999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.6166996999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8556678499999997 K Sn Ir Cl   6   2   2  16Direct   0.2423398400000000  0.3746000300000000  0.9362076700000000   0.2576601600000000  0.6253999700000000  0.4362076700000000   0.7576601600000000  0.3746000300000000  0.9362076700000000   0.0000000000000000  0.8692494400000000  0.0007273800000000   0.5000000000000000  0.1307505600000000  0.5007273800000001   0.7423398400000000  0.6253999700000000  0.4362076700000000   0.0000000000000000  0.0949527800000000  0.5190019800000000   0.5000000000000000  0.9050472200000000  0.0190019800000000   0.5000000000000000  0.6891905400000000  0.8416445000000000   0.0000000000000000  0.3108094600000000  0.3416445000000000   0.5000000000000000  0.8108370200000000  0.5832956700000000   0.6907277000000001  0.9355168800000000  0.2172686900000000   0.1907277000000000  0.0644831200000000  0.7172686900000000   0.0000000000000000  0.5262730799999999  0.1834000900000000   0.5000000000000000  0.4737269200000000  0.6834000900000000   0.7497555600000000  0.6868749199999999  0.8376084500000001   0.0000000000000000  0.1891629800000000  0.0832956700000000   0.5000000000000000  0.5631539800000001  0.1003629600000000   0.8092722999999999  0.0644831200000000  0.7172686900000000   0.0000000000000000  0.8562888900000000  0.4205978200000000   0.3092723000000000  0.9355168800000000  0.2172686900000000   0.0000000000000000  0.4368460200000000  0.6003629600000000   0.5000000000000000  0.1437111100000000  0.9205978200000000   0.2502444400000000  0.6868749199999999  0.8376084500000001   0.7502444400000000  0.3131250800000000  0.3376084500000000   0.2497555600000000  0.3131250800000000  0.3376084500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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