# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5bfacdf1-d1db-4cf2-98d5-65e0ed098d72/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 Rb3Cu2(BiS2)5 / Pnnm (58) / materials id 555113](https://mdr.nims.go.jp/datasets/b394b696-2945-4c5d-95f8-46c7f5322bc9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  30</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  60</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 Cu Bi S   1.0    14.5389402200000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.7054241999999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.0203439899999998 Rb Cu Bi S   6   4  10  20Direct   0.0243089600000000  0.7512439900000000  0.5000000000000000   0.5243089599999999  0.7487560100000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.9756910400000000  0.2487560100000000  0.5000000000000000   0.4756910400000000  0.2512439900000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7831106000000000  0.7596624700000000  0.0000000000000000   0.2168894000000000  0.2403375300000000  0.0000000000000000   0.7168894000000000  0.2596624700000000  0.5000000000000000   0.2831106000000000  0.7403375300000000  0.5000000000000000   0.7384268000000000  0.1082718400000000  0.0000000000000000   0.7836388500000000  0.9077275700000000  0.5000000000000000   0.2384268000000000  0.3917281600000000  0.5000000000000000   0.2163611500000000  0.0922724300000000  0.5000000000000000   0.7163611500000000  0.4077275700000000  0.0000000000000000   0.2836388500000000  0.5922724300000000  0.0000000000000000   0.7615732000000000  0.6082718400000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2615732000000000  0.8917281600000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.4047269300000000  0.6382655200000000  0.5000000000000000   0.1263906200000000  0.3483876000000000  0.0000000000000000   0.3301987400000000  0.0316341800000000  0.0000000000000000   0.6698012600000001  0.9683658200000000  0.0000000000000000   0.8798817700000000  0.0555121700000000  0.5000000000000000   0.1698012600000000  0.5316341800000000  0.5000000000000000   0.8736093800000000  0.6516124000000000  0.0000000000000000   0.3798817700000000  0.4444878300000000  0.0000000000000000   0.8301987399999999  0.4683658200000000  0.5000000000000000   0.2966674200000000  0.2289869500000000  0.5000000000000000   0.3736093800000000  0.8483876000000000  0.5000000000000000   0.7966674200000000  0.2710130500000000  0.0000000000000000   0.6263906200000000  0.1516124000000000  0.5000000000000000   0.7033325800000000  0.7710130500000000  0.5000000000000000   0.2033325800000000  0.7289869500000000  0.0000000000000000   0.0952730700000000  0.1382655200000000  0.0000000000000000   0.6201182300000000  0.5555121700000001  0.0000000000000000   0.5952730700000000  0.3617344800000000  0.5000000000000000   0.9047269300000000  0.8617344800000000  0.0000000000000000   0.1201182300000000  0.9444878300000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     1     1     5 0.000 0.000 0.000