# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a82622d1-9645-405a-9505-da29828c7016/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 Rb2Bi8Se13 / P2_1/m (11) / materials id 30145](https://mdr.nims.go.jp/datasets/2803a256-6b33-4966-8fbc-40e4d7ff0231)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  78</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  48</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 275.021500     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 Se Rb Bi   1.0    13.4939966200000008    0.0000000000000000   -0.0202902800000000     0.0000000000000000    4.1527937499999998    0.0000000000000000    -2.8715541600000001    0.0000000000000000   24.6548655299999986 Se Rb Bi  26   4  16Direct   0.6126122000000001  0.7500000000000000  0.4862267900000000   0.3873878000000000  0.2500000000000000  0.5137732100000000   0.5156347000000000  0.2500000000000000  0.3732031100000000   0.4843653000000000  0.7500000000000000  0.6267968900000001   0.5571312300000000  0.7500000000000000  0.2382051000000000   0.4428687700000000  0.2500000000000000  0.7617948999999999   0.2632443200000000  0.7500000000000000  0.2816058500000000   0.7367556800000000  0.2500000000000000  0.7183941500000000   0.3281534200000000  0.2500000000000000  0.1455135600000000   0.6718465800000000  0.7500000000000000  0.8544864400000001   0.4115268200000000  0.7500000000000000  0.0211734400000000   0.5884731800000000  0.2500000000000000  0.9788265600000000   0.1056233200000000  0.7500000000000000  0.0491317900000000   0.8943766800000000  0.2500000000000000  0.9508682100000000   0.8113865500000000  0.7500000000000000  0.0890340600000000   0.1886134500000000  0.2500000000000000  0.9109659400000000   0.7484011500000001  0.2500000000000000  0.2346514300000000   0.2515988500000000  0.7500000000000000  0.7653485700000000   0.0366007200000000  0.2500000000000000  0.1833262200000000   0.9633992800000000  0.7500000000000000  0.8166737800000000   0.0994572800000000  0.7500000000000000  0.5526247500000000   0.9005427200000000  0.2500000000000000  0.4473752500000000   0.8017008800000001  0.7500000000000000  0.5845990300000000   0.1982991200000000  0.2500000000000000  0.4154009700000000   0.0277582200000000  0.2500000000000000  0.6790658899999999   0.9722417800000001  0.7500000000000000  0.3209341100000000   0.5799489900000000  0.2500000000000000  0.1185966600000000   0.4200510100000000  0.7500000000000000  0.8814033400000000   0.7219901900000000  0.7500000000000000  0.3612327200000000   0.2780098100000000  0.2500000000000000  0.6387672799999999   0.4217194600000000  0.7500000000000000  0.4359741500000000   0.5782805400000000  0.2500000000000000  0.5640258499999999   0.1931160500000000  0.7500000000000000  0.1695361800000000   0.8068839500000000  0.2500000000000000  0.8304638200000000   0.9539852800000000  0.2500000000000000  0.0708537300000000   0.0460147200000000  0.7500000000000000  0.9291462699999999   0.1179051700000000  0.2500000000000000  0.3082928600000000   0.8820948300000000  0.7500000000000000  0.6917071400000000   0.4360360800000000  0.2500000000000000  0.2669816300000000   0.5639639200000000  0.7500000000000000  0.7330183699999999   0.2778571300000000  0.2500000000000000  0.0309752200000000   0.7221428700000000  0.7500000000000000  0.9690247800000000   0.8734138900000000  0.7500000000000000  0.2122001700000000   0.1265861100000000  0.2500000000000000  0.7877998300000000   0.0526647000000000  0.7500000000000000  0.4406096600000000   0.9473353000000000  0.2500000000000000  0.5593903400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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     5     1 0.000 0.000 0.000