# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7490a79f-73ec-4160-a5ae-f41060556e17/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 Rb4Zr6CCl18 / C2/m (12) / materials id 862605](https://mdr.nims.go.jp/datasets/36df21bd-5f64-4428-b388-24806de54922)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   4</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  72</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 = 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 Rb Zr C Cl   1.0    10.5071031399999999    0.0000000000000000    0.0252060100000000     0.0000000000000000   17.4814641500000008    0.0000000000000000    -4.1486655600000004    0.0000000000000000    8.8773376499999994 Rb Zr C Cl   8  12   2  36Direct   0.3949479800000000  0.8373785100000000  0.6864322199999999   0.6050520200000000  0.8373785100000000  0.3135677800000000   0.6050520200000000  0.1626214900000000  0.3135677800000000   0.3949479800000000  0.1626214900000000  0.6864322199999999   0.8949479800000000  0.3373785100000000  0.6864322199999999   0.1050520200000000  0.3373785100000000  0.3135677800000000   0.1050520200000000  0.6626214900000000  0.3135677800000000   0.8949479800000000  0.6626214900000000  0.6864322199999999   0.8740518500000000  0.0000000000000000  0.1412774500000000   0.1259481500000000  0.0000000000000000  0.8587225500000000   0.1429991200000000  0.9082673999999999  0.1513347900000000   0.8570008800000000  0.9082673999999999  0.8486652100000001   0.8570008800000000  0.0917326000000000  0.8486652100000001   0.1429991200000000  0.0917326000000000  0.1513347900000000   0.3740518500000000  0.5000000000000000  0.1412774500000000   0.6259481499999999  0.5000000000000000  0.8587225500000000   0.6429991200000000  0.4082674000000000  0.1513347900000000   0.3570008800000000  0.4082674000000000  0.8486652100000001   0.3570008800000000  0.5917326000000001  0.8486652100000001   0.6429991200000000  0.5917326000000001  0.1513347900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2978454700000000  0.8973042900000000  0.0117446600000000   0.7021545300000001  0.8973042900000000  0.9882553400000000   0.7021545300000001  0.1026957100000000  0.9882553400000000   0.2978454700000000  0.1026957100000000  0.0117446600000000   0.5000000000000000  0.2958966000000000  0.0000000000000000   0.5000000000000000  0.7041033999999999  0.0000000000000000   0.6817755800000000  0.0000000000000000  0.6677974099999999   0.3182244200000000  0.0000000000000000  0.3322025900000000   0.3075336200000000  0.8038314000000000  0.3280830500000000   0.6924663799999999  0.8038314000000000  0.6719169500000000   0.6924663799999999  0.1961686000000000  0.6719169500000000   0.3075336200000000  0.1961686000000000  0.3280830500000000   0.7305260499999999  0.0000000000000000  0.2980212800000000   0.2694739500000000  0.0000000000000000  0.7019787200000001   0.5190109000000001  0.3980265600000000  0.3206149000000000   0.4809891000000000  0.3980265600000000  0.6793851000000000   0.4809891000000000  0.6019734400000001  0.6793851000000000   0.5190109000000001  0.6019734400000001  0.3206149000000000   0.7978454699999999  0.3973042900000000  0.0117446600000000   0.2021545300000000  0.3973042900000000  0.9882553400000000   0.2021545300000000  0.6026957100000000  0.9882553400000000   0.7978454699999999  0.6026957100000000  0.0117446600000000   0.0000000000000000  0.7958966000000001  0.0000000000000000   0.0000000000000000  0.2041034000000000  0.0000000000000000   0.1817755800000000  0.5000000000000000  0.6677974099999999   0.8182244200000000  0.5000000000000000  0.3322025900000000   0.8075336200000001  0.3038314000000000  0.3280830500000000   0.1924663800000000  0.3038314000000000  0.6719169500000000   0.1924663800000000  0.6961686000000000  0.6719169500000000   0.8075336200000001  0.6961686000000000  0.3280830500000000   0.2305260500000000  0.5000000000000000  0.2980212800000000   0.7694739500000000  0.5000000000000000  0.7019787200000001   0.0190109000000000  0.8980265600000000  0.3206149000000000   0.9809890999999999  0.8980265600000000  0.6793851000000000   0.9809890999999999  0.1019734400000000  0.6793851000000000   0.0190109000000000  0.1019734400000000  0.3206149000000000vasp-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     2     1     2 0.000 0.000 0.000