# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/833d5de9-8869-45ca-a161-56b734e614cf/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 Rb3BiSe3 / P2_13 (198) / materials id 29168](https://mdr.nims.go.jp/datasets/c5b5fc1a-9765-4b08-b990-8f25c751e698)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</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>   4</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Se Rb Bi   1.0    10.1362870199999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1362870199999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1362870199999993 Se Rb Bi  12  12   4Direct   0.2183051200000000  0.6088555200000000  0.4978723400000000   0.4978723400000000  0.2183051200000000  0.6088555200000000   0.6088555200000000  0.4978723400000000  0.2183051200000000   0.8911444800000000  0.5021276600000000  0.7183051200000000   0.9978723400000000  0.2816948800000000  0.3911444800000000   0.3911444800000000  0.9978723400000000  0.2816948800000000   0.0021276600000000  0.7816948800000000  0.1088555200000000   0.5021276600000000  0.7183051200000000  0.8911444800000000   0.1088555200000000  0.0021276600000000  0.7816948800000000   0.7183051200000000  0.8911444800000000  0.5021276600000000   0.7816948800000000  0.1088555200000000  0.0021276600000000   0.2816948800000000  0.3911444800000000  0.9978723400000000   0.3216945600000000  0.3216945600000000  0.3216945600000000   0.1783054400000000  0.6783054399999999  0.8216945600000000   0.8216945600000000  0.1783054400000000  0.6783054399999999   0.6783054399999999  0.8216945600000000  0.1783054400000000   0.5717072100000000  0.5717072100000000  0.5717072100000000   0.9282927900000000  0.4282927900000000  0.0717072100000000   0.0717072100000000  0.9282927900000000  0.4282927900000000   0.4282927900000000  0.0717072100000000  0.9282927900000000   0.8131874000000000  0.8131874000000000  0.8131874000000000   0.6868126000000000  0.1868126000000000  0.3131874000000000   0.3131874000000000  0.6868126000000000  0.1868126000000000   0.1868126000000000  0.3131874000000000  0.6868126000000000   0.0325335000000000  0.0325335000000000  0.0325335000000000   0.4674665000000000  0.9674665000000000  0.5325335000000000   0.5325335000000000  0.4674665000000000  0.9674665000000000   0.9674665000000000  0.5325335000000000  0.4674665000000000vasp-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     2     2     2 0.000 0.000 0.000