# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b6223bbc-2d84-473d-9396-e1289f9d5775/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 RbTh3F13 / Pmc2_1 (26) / materials id 555463](https://mdr.nims.go.jp/datasets/da7b48a7-52bc-43ae-ad53-3d70e8d979e9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  24</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c> 104</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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 Th F   1.0     8.1311513000000009    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4233320400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6322871800000005 Rb Th F   2   6  26Direct   0.0000000000000000  0.8945060200000000  0.6903953600000000   0.0000000000000000  0.1054939800000000  0.1903953600000000   0.7525922500000000  0.6028495700000001  0.3345093900000000   0.2474077500000000  0.6028495700000001  0.3345093900000000   0.2474077500000000  0.3971504300000000  0.8345093900000000   0.7525922500000000  0.3971504300000000  0.8345093900000000   0.5000000000000000  0.1079564000000000  0.5016048500000000   0.5000000000000000  0.8920436000000000  0.0016048500000000   0.3267546500000000  0.6954511100000000  0.8659024600000000   0.0000000000000000  0.5627910600000000  0.8467036400000000   0.3045452900000000  0.1156878700000000  0.9577894500000000   0.2454358300000000  0.8253039700000000  0.1439741300000000   0.5000000000000000  0.3636367700000000  0.6785026700000000   0.5000000000000000  0.0322856800000000  0.2377991700000000   0.6954547099999999  0.8843121300000000  0.4577894500000000   0.0000000000000000  0.4372089400000000  0.3467036400000000   0.5000000000000000  0.9677143200000000  0.7377991699999999   0.1971078900000000  0.4525945900000000  0.0968497000000000   0.0000000000000000  0.7721637400000000  0.3666805000000000   0.8028921099999999  0.4525945900000000  0.0968497000000000   0.1971078900000000  0.5474054100000000  0.5968496999999999   0.5000000000000000  0.5987136900000001  0.4587635300000000   0.3267546500000000  0.3045488900000000  0.3659024600000000   0.0000000000000000  0.2278362600000000  0.8666805000000000   0.7545641700000000  0.8253039700000000  0.1439741300000000   0.2454358300000000  0.1746960300000000  0.6439741299999999   0.7545641700000000  0.1746960300000000  0.6439741299999999   0.6732453500000000  0.3045488900000000  0.3659024600000000   0.6732453500000000  0.6954511100000000  0.8659024600000000   0.5000000000000000  0.6363632299999999  0.1785026700000000   0.5000000000000000  0.4012863100000000  0.9587635300000000   0.6954547099999999  0.1156878700000000  0.9577894500000000   0.8028921099999999  0.5474054100000000  0.5968496999999999   0.3045452900000000  0.8843121300000000  0.4577894500000000vasp-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     3     2 0.000 0.000 0.000