# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e00ba43e-a897-47cb-ba13-eed5966a4461/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 Rb3PS4 / Pnma (62) / materials id 16863](https://mdr.nims.go.jp/datasets/089e5c11-f05e-4b89-ae3c-7cd7564ee4b7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 P S Rb   1.0     9.2454118399999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9397266000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3227067600000009 P S Rb   4  16  12Direct   0.2255894800000000  0.7500000000000000  0.5195298300000000   0.2744105200000000  0.2500000000000000  0.0195298300000000   0.7255894800000000  0.7500000000000000  0.9804701700000000   0.7744105200000000  0.2500000000000000  0.4804701700000000   0.2076001800000000  0.7500000000000000  0.7387984300000000   0.2923998200000000  0.2500000000000000  0.2387984300000000   0.7076001800000000  0.7500000000000000  0.7612015700000000   0.7923998200000000  0.2500000000000000  0.2612015700000000   0.6669145900000000  0.4051140800000000  0.5425847499999998   0.8330854100000000  0.5948859200000001  0.0425847500000000   0.1669145900000000  0.0948859200000000  0.9574152500000001   0.3330854100000000  0.9051140800000000  0.4574152500000000   0.9774371500000000  0.2500000000000000  0.5718955900000000   0.5225628500000000  0.7500000000000000  0.0718955900000000   0.4774371500000000  0.2500000000000000  0.9281044100000000   0.0225628500000000  0.7500000000000000  0.4281044100000000   0.6669145900000000  0.0948859200000000  0.5425847499999998   0.8330854100000000  0.9051140800000000  0.0425847500000000   0.1669145900000000  0.4051140800000000  0.9574152500000001   0.3330854100000000  0.5948859200000001  0.4574152500000000   0.1520357000000000  0.7500000000000000  0.0858723300000000   0.3479643000000000  0.2500000000000000  0.5858723299999999   0.6520357000000000  0.7500000000000000  0.4141276700000000   0.8479643000000000  0.2500000000000000  0.9141276700000001   0.9566387500000000  0.9584037900000000  0.7039274300000000   0.5433612500000000  0.0415962100000000  0.2039274300000000   0.4566387500000000  0.5415962100000000  0.7960725700000000   0.0433612500000000  0.4584037900000000  0.2960725700000000   0.0433612500000000  0.0415962100000000  0.2960725700000000   0.4566387500000000  0.9584037900000000  0.7960725700000000   0.5433612500000000  0.4584037900000000  0.2039274300000000   0.9566387500000000  0.5415962100000000  0.7039274300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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