# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9304ae9a-f3bb-433f-84ae-2cb24bc4f2c1/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 Rb3BS3 / P2_1/c (14) / materials id 29977](https://mdr.nims.go.jp/datasets/9a431ca4-5e39-47c1-89db-e73bc4dbde6b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 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 Rb S B   1.0    10.3736762200000001    0.0000000000000000   -0.0509661700000000     0.0000000000000000    6.3525949700000002    0.0000000000000000    -3.2539190100000002    0.0000000000000000   12.6219415700000006 Rb S B  12  12   4Direct   0.5946809500000000  0.9347551600000000  0.6957173900000000   0.4053190500000000  0.4347551600000000  0.8042826100000000   0.4053190500000000  0.0652448400000000  0.3042826100000000   0.5946809500000000  0.5652448400000001  0.1957173900000000   0.9720245900000000  0.7877978600000000  0.6411819900000000   0.0279754100000000  0.2877978600000000  0.8588180100000000   0.0279754100000000  0.2122021400000000  0.3588180100000000   0.9720245900000000  0.7122021400000000  0.1411819900000000   0.7519056700000000  0.1411517900000000  0.0077390900000000   0.2480943300000000  0.6411517900000000  0.4922609100000000   0.2480943300000000  0.8588482100000000  0.9922609100000001   0.7519056700000000  0.3588482100000000  0.5077390899999998   0.6694551600000000  0.6439331900000000  0.9702769800000000   0.3305448400000000  0.1439331900000000  0.5297230200000000   0.3305448400000000  0.3560668100000000  0.0297230200000000   0.6694551600000000  0.8560668100000000  0.4702769800000000   0.9102696800000000  0.7872750800000000  0.8779489900000000   0.0897303200000000  0.2872750800000000  0.6220510100000001   0.0897303200000000  0.2127249200000000  0.1220510100000000   0.9102696800000000  0.7127249200000000  0.3779489900000000   0.7139446000000000  0.4219986300000000  0.7646900700000000   0.2860554000000000  0.9219986300000000  0.7353099300000000   0.2860554000000000  0.5780013700000000  0.2353099300000000   0.7139446000000000  0.0780013700000000  0.2646900700000000   0.7660948300000000  0.6157274300000000  0.8717593400000000   0.2339051700000000  0.1157274300000000  0.6282406600000000   0.2339051700000000  0.3842725700000000  0.1282406600000000   0.7660948300000000  0.8842725700000000  0.3717593400000000vasp-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     2     3     2 0.000 0.000 0.000