# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b730ca98-8910-48fd-9bd4-87016a4545e4/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 Rb3PbCl5 / Pnma (62) / materials id 29883](https://mdr.nims.go.jp/datasets/894318da-c6be-44ff-9a67-7d51f0fd6da3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <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>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Cl Rb Pb   1.0     8.6073761700000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.7385541900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2810204100000000 Cl Rb Pb  20  12   4Direct   0.3937893200000000  0.8752576800000000  0.1260350700000000   0.1062106800000000  0.1247423200000000  0.6260350700000000   0.8937893200000000  0.6247423200000000  0.3739649300000000   0.6062106800000000  0.3752576800000000  0.8739649300000000   0.6062106800000000  0.1247423200000000  0.8739649300000000   0.8937893200000000  0.8752576800000000  0.3739649300000000   0.1062106800000000  0.3752576800000000  0.6260350700000000   0.3937893200000000  0.6247423200000000  0.1260350700000000   0.9438539200000000  0.1160230200000000  0.1748953600000000   0.5561460800000000  0.8839769800000000  0.6748953600000001   0.4438539200000000  0.3839769800000000  0.3251046400000000   0.0561460800000000  0.6160230200000000  0.8251046399999999   0.0561460800000000  0.8839769800000000  0.8251046399999999   0.4438539200000000  0.1160230200000000  0.3251046400000000   0.5561460800000000  0.6160230200000000  0.6748953600000001   0.9438539200000000  0.3839769800000000  0.1748953600000000   0.2713945300000000  0.2500000000000000  0.0256508200000000   0.2286054700000000  0.7500000000000000  0.5256508200000001   0.7713945300000000  0.2500000000000000  0.4743491800000000   0.7286054700000000  0.7500000000000000  0.9743491800000000   0.2589485800000000  0.0473136400000000  0.9715785400000000   0.2410514200000000  0.9526863600000000  0.4715785400000000   0.7589485800000000  0.4526863600000000  0.5284214600000000   0.7410514200000000  0.5473136400000000  0.0284214600000000   0.7410514200000000  0.9526863600000000  0.0284214600000000   0.7589485800000000  0.0473136400000000  0.5284214600000000   0.2410514200000000  0.5473136400000000  0.4715785400000000   0.2589485800000000  0.4526863600000000  0.9715785400000000   0.0843859200000000  0.7500000000000000  0.1406330000000000   0.4156140800000000  0.2500000000000000  0.6406330000000000   0.5843859200000000  0.7500000000000000  0.3593670000000000   0.9156140800000000  0.2500000000000000  0.8593670000000000   0.9315202400000000  0.7500000000000000  0.6456753300000000   0.5684797600000000  0.2500000000000000  0.1456753300000000   0.4315202400000000  0.7500000000000000  0.8543246700000000   0.0684797600000000  0.2500000000000000  0.3543246700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     1     2 0.000 0.000 0.000