# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8b89335a-6404-4cad-b9f4-66a4d9a9b7f5/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 Rb2ZnCl4 / Pna2_1 (33) / materials id 616185](https://mdr.nims.go.jp/datasets/0fa23260-026c-4ed7-8634-c63ae9950a1b)

## 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>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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 = 359.739900     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 = 359.739900     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 Rb Zn Cl   1.0     9.2446314600000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.8088301999999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1443480599999996 Rb Zn Cl   8   4  16Direct   0.8734812199999999  0.4237308300000000  0.7491932200000000   0.4809831600000000  0.3237604500000000  0.2489470300000000   0.5190168399999999  0.6762395500000000  0.7489470300000001   0.9809831600000000  0.1762395500000000  0.2489470300000000   0.6265187800000001  0.9237308300000000  0.2491932200000000   0.1265187800000000  0.5762691700000000  0.2491932200000000   0.3734812200000000  0.0762691700000000  0.7491932200000000   0.0190168400000000  0.8237604500000000  0.7489470300000001   0.2737978000000000  0.4248785500000000  0.7493555300000000   0.7737978000000000  0.0751214500000000  0.7493555300000000   0.2262022000000000  0.9248785500000000  0.2493555300000000   0.7262022000000000  0.5751214499999999  0.2493555300000000   0.8244793100000000  0.6505575600000000  0.5042165500000000   0.8240609100000000  0.6507902800000001  0.9944812500000000   0.0152650700000000  0.0859646900000000  0.7501074599999999   0.6755206899999999  0.1505575600000000  0.0042165500000000   0.3240609100000000  0.8492097199999999  0.9944812500000000   0.8137940200000000  0.4094068600000000  0.2490989800000000   0.5152650700000000  0.4140353100000000  0.7501074599999999   0.6862059800000000  0.9094068600000000  0.7490989800000001   0.4847349300000000  0.5859646900000000  0.2501074600000000   0.6759390900000000  0.1507902800000000  0.4944812500000000   0.1862059800000000  0.5905931400000000  0.7490989800000001   0.9847349300000000  0.9140353100000000  0.2501074600000000   0.3137940200000000  0.0905931400000000  0.2490989800000000   0.1759390900000000  0.3492097200000000  0.4944812500000000   0.1755206900000000  0.3494424400000000  0.0042165500000000   0.3244793100000000  0.8494424400000000  0.5042165500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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     3 0.000 0.000 0.000