# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/21306002-249e-4dde-a88c-a877b7bdd834/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 RbNb2PS10 / Pc (7) / materials id 6708](https://mdr.nims.go.jp/datasets/a15912b3-217f-4a5d-9a44-6124f0de6ad4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</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>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell P S Rb Nb   1.0     7.1942696499999998    0.0000000000000000    0.0430958600000000     0.0000000000000000    7.5475360599999997    0.0000000000000000    -4.1499862800000002    0.0000000000000000   12.2641823700000003 P S Rb Nb   2  20   2   4Direct   0.9919819000000000  0.9050859400000000  0.8018181100000000   0.9919819000000000  0.0949140600000000  0.3018181100000000   0.7982523800000000  0.9007875300000000  0.2554848000000000   0.7982523800000000  0.0992124700000000  0.7554848000000001   0.1358212200000000  0.0959993000000000  0.4669361800000000   0.1358212200000000  0.9040007000000000  0.9669361800000000   0.3892200500000000  0.3743107000000000  0.0995924500000000   0.3892200500000000  0.6256893000000000  0.5995924500000001   0.3896154500000000  0.6297912999999999  0.1460476900000000   0.3896154500000000  0.3702087000000000  0.6460476900000001   0.8756236600000000  0.3651273000000000  0.0047696500000000   0.8756236600000000  0.6348727000000001  0.5047696500000001   0.8635802299999999  0.6145828700000000  0.0626881800000000   0.8635802299999999  0.3854171300000000  0.5626881800000000   0.1880963100000000  0.3386819600000000  0.8393050200000001   0.1880963100000000  0.6613180400000001  0.3393050200000000   0.3840415100000000  0.5457431300000000  0.8735687599999999   0.3840415100000000  0.4542568700000000  0.3735687600000000   0.1812699700000000  0.8961504100000000  0.7118619900000001   0.1812699700000000  0.1038495900000000  0.2118619900000000   0.8762928400000000  0.6481662200000000  0.7827821600000000   0.8762928400000000  0.3518337800000000  0.2827821600000000   0.5904069599999999  0.0105371000000000  0.4515148000000000   0.5904069599999999  0.9894629000000000  0.9515148000000000   0.1340298000000000  0.5622815600000000  0.6851061400000000   0.1340298000000000  0.4377184400000000  0.1851061400000000   0.1276277100000000  0.4378104500000000  0.4733241000000000   0.1276277100000000  0.5621895500000000  0.9733241000000000vasp-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     3     2     2 0.000 0.000 0.000