# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57fc0b1c-f083-468f-9d78-60a2382be777/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 RbBSe3 / P2_1/c (14) / materials id 10552](https://mdr.nims.go.jp/datasets/4cf711b6-ba28-4960-a216-85a992567322)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</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 = 414.198200     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 = 414.198200     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 B Se Rb   1.0     7.2696927300000000    0.0000000000000000   -0.0454268000000000     0.0000000000000000   12.3419752099999993    0.0000000000000000    -1.5778229399999999    0.0000000000000000    5.9691616900000000 B Se Rb   4  12   4Direct   0.2068083100000000  0.2301650000000000  0.1879380300000000   0.7931916900000000  0.7301650000000000  0.3120619700000000   0.7931916900000000  0.7698350000000000  0.8120619700000000   0.2068083100000000  0.2698350000000000  0.6879380300000000   0.4490654500000000  0.1815249700000000  0.6849020100000001   0.5509345500000000  0.6815249700000000  0.8150979899999999   0.5509345500000000  0.8184750300000000  0.3150979900000000   0.4490654500000000  0.3184750300000000  0.1849020100000000   0.3055522600000000  0.4118436500000000  0.8445537000000000   0.6944477400000000  0.9118436500000000  0.6554462999999999   0.6944477400000000  0.5881563500000000  0.1554463000000000   0.3055522600000000  0.0881563500000000  0.3445537000000000   0.0447507500000000  0.1932647700000000  0.8727008000000001   0.9552492500000000  0.6932647700000000  0.6272991999999999   0.9552492500000000  0.8067352300000000  0.1272992000000000   0.0447507500000000  0.3067352300000000  0.3727008000000000   0.7597645300000000  0.0765099700000000  0.2074944200000000   0.2402354700000000  0.5765099700000000  0.2925055800000000   0.2402354700000000  0.9234900300000000  0.7925055800000000   0.7597645300000000  0.4234900300000000  0.7074944200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     3     2     3 0.000 0.000 0.000