# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e21752b2-e8ba-4414-8f93-b6e53e7073bd/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 Rb9Fe2S7 / P2_13 (198) / materials id 14890](https://mdr.nims.go.jp/datasets/e1649852-3e5c-40df-b8c5-ccb6f0c1e557)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Fe</c><c>     55.84700000</c><c>     14.00000000</c><c>  PAW_PBE Fe_pv 02Aug2007               </c></rc>    <rc><c>  36</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 = 381.209400     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 S Fe Rb   1.0    12.9458043499999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.9458043499999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9458043499999995 S Fe Rb  28   8  36Direct   0.1968606000000000  0.3031394000000000  0.6968605999999999   0.3031394000000000  0.6968605999999999  0.1968606000000000   0.6968605999999999  0.1968606000000000  0.3031394000000000   0.8031394000000001  0.8031394000000001  0.8031394000000001   0.4204614500000000  0.9523663000000000  0.8169026900000000   0.9204614500000000  0.5476337000000000  0.1830973100000000   0.5795385500000000  0.4523663000000000  0.6830973100000000   0.5476337000000000  0.1830973100000000  0.9204614500000000   0.6830973100000000  0.5795385500000000  0.4523663000000000   0.1830973100000000  0.9204614500000000  0.5476337000000000   0.9523663000000000  0.8169026900000000  0.4204614500000000   0.8169026900000000  0.4204614500000000  0.9523663000000000   0.4523663000000000  0.6830973100000000  0.5795385500000000   0.0476337000000000  0.3169026900000000  0.0795385500000000   0.3169026900000000  0.0795385500000000  0.0476337000000000   0.0795385500000000  0.0476337000000000  0.3169026900000000   0.5896475400000001  0.9447721800000000  0.3390144000000000   0.0896475400000000  0.5552278200000000  0.6609856000000001   0.9103524600000000  0.0552278200000000  0.8390143999999999   0.5552278200000000  0.6609856000000001  0.0896475400000000   0.1609856000000000  0.4103524600000000  0.4447721800000000   0.6609856000000001  0.0896475400000000  0.5552278200000000   0.9447721800000000  0.3390144000000000  0.5896475400000001   0.3390144000000000  0.5896475400000001  0.9447721800000000   0.4447721800000000  0.1609856000000000  0.4103524600000000   0.0552278200000000  0.8390143999999999  0.9103524600000000   0.8390143999999999  0.9103524600000000  0.0552278200000000   0.4103524600000000  0.4447721800000000  0.1609856000000000   0.0995783800000000  0.4004216200000000  0.5995783800000001   0.4004216200000000  0.5995783800000001  0.0995783800000000   0.5995783800000001  0.0995783800000000  0.4004216200000000   0.9004216200000000  0.9004216200000000  0.9004216200000000   0.4213412200000000  0.0786587800000000  0.9213412200000000   0.0786587800000000  0.9213412200000000  0.4213412200000000   0.9213412200000000  0.4213412200000000  0.0786587800000000   0.5786587800000000  0.5786587800000000  0.5786587800000000   0.9529856900000000  0.2900180100000000  0.3251553100000000   0.5594040000000000  0.4405960000000000  0.9405960000000000   0.4405960000000000  0.9405960000000000  0.5594040000000000   0.0594040000000000  0.0594040000000000  0.0594040000000000   0.7643550400000000  0.7356449600000000  0.2643550400000000   0.7356449600000000  0.2643550400000000  0.7643550400000000   0.2643550400000000  0.7643550400000000  0.7356449600000000   0.2356449600000000  0.2356449600000000  0.2356449600000000   0.5773764100000001  0.9226235899999999  0.0773764100000000   0.9226235899999999  0.0773764100000000  0.5773764100000001   0.0773764100000000  0.5773764100000001  0.9226235899999999   0.4226235900000000  0.4226235900000000  0.4226235900000000   0.3251553100000000  0.9529856900000000  0.2900180100000000   0.8251553100000000  0.5470143100000000  0.7099819900000000   0.6748446900000000  0.4529856900000000  0.2099819900000000   0.5470143100000000  0.7099819900000000  0.8251553100000000   0.2099819900000000  0.6748446900000000  0.4529856900000000   0.7099819900000000  0.8251553100000000  0.5470143100000000   0.9405960000000000  0.5594040000000000  0.4405960000000000   0.2900180100000000  0.3251553100000000  0.9529856900000000   0.4529856900000000  0.2099819900000000  0.6748446900000000   0.0470143100000000  0.7900180100000000  0.1748446900000000   0.7900180100000000  0.1748446900000000  0.0470143100000000   0.1748446900000000  0.0470143100000000  0.7900180100000000   0.6640714800000000  0.0014532500000000  0.7937703800000000   0.1640714800000000  0.4985467500000000  0.2062296200000000   0.3359285200000000  0.5014532500000000  0.7062296200000000   0.4985467500000000  0.2062296200000000  0.1640714800000000   0.7062296200000000  0.3359285200000000  0.5014532500000000   0.2062296200000000  0.1640714800000000  0.4985467500000000   0.0014532500000000  0.7937703800000000  0.6640714800000000   0.7937703800000000  0.6640714800000000  0.0014532500000000   0.5014532500000000  0.7062296200000000  0.3359285200000000   0.9985467500000000  0.2937703800000000  0.8359285200000000   0.2937703800000000  0.8359285200000000  0.9985467500000000   0.8359285200000000  0.9985467500000000  0.2937703800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 381.209400     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