# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b04e8957-89da-4bd8-96d8-c017ee15b1c8/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 CsNb4Cl11 / Pmma (51) / materials id 582146](https://mdr.nims.go.jp/datasets/913c00ac-a021-4c7c-880f-681de632ba3a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  32</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  88</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/POSCAR-unitcell Cs Nb Cl   1.0    16.0320561400000017    0.0000000000000000   -0.0000000000000000     0.0000000000000000    6.9264053700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.8580977900000004 Cs Nb Cl   2   8  22Direct   0.7500000000000000  0.5000000000000000  0.5138420900000000   0.2500000000000000  0.5000000000000000  0.4861579100000000   0.3581384100000000  0.0000000000000000  0.8773254699999999   0.0000000000000000  0.7847062200000000  0.0000000000000000   0.0000000000000000  0.2152937800000000  0.0000000000000000   0.1418615900000000  0.0000000000000000  0.8773254699999999   0.6418615900000000  0.0000000000000000  0.1226745300000000   0.5000000000000000  0.2152937800000000  0.0000000000000000   0.5000000000000000  0.7847062200000000  0.0000000000000000   0.8581384100000000  0.0000000000000000  0.1226745300000000   0.0844246900000000  0.5000000000000000  0.1314516400000000   0.0770619000000000  0.2520267600000000  0.6875566799999999   0.2500000000000000  0.7657368300000000  0.0112828100000000   0.9138158800000000  0.0000000000000000  0.7929604000000000   0.0861841200000000  0.0000000000000000  0.2070396000000000   0.9155753100000000  0.5000000000000000  0.8685483600000000   0.7500000000000000  0.7657368300000000  0.9887171900000000   0.5861841200000000  0.0000000000000000  0.7929604000000000   0.0770619000000000  0.7479732400000000  0.6875566799999999   0.2500000000000000  0.0000000000000000  0.5966939200000000   0.4138158800000000  0.0000000000000000  0.2070396000000000   0.7500000000000000  0.0000000000000000  0.4033060800000000   0.7500000000000000  0.2342631700000000  0.9887171900000000   0.4229381000000000  0.7479732400000000  0.6875566799999999   0.5770619000000000  0.7479732400000000  0.3124433200000000   0.9229381000000000  0.2520267600000000  0.3124433200000000   0.9229381000000000  0.7479732400000000  0.3124433200000000   0.4229381000000000  0.2520267600000000  0.6875566799999999   0.4155753100000000  0.5000000000000000  0.1314516400000000   0.5770619000000000  0.2520267600000000  0.3124433200000000   0.2500000000000000  0.2342631700000000  0.0112828100000000   0.5844246900000001  0.5000000000000000  0.8685483600000000vasp-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     1     3     3 0.000 0.000 0.000