# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da09723c-543c-43f8-bd85-d8d2b4aa54c9/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 RbPb / I4_1/acd (142) / materials id 21525](https://mdr.nims.go.jp/datasets/688b6abb-88e0-41fa-ab98-c98eb0ac4cb0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  32</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 = 309.185500     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 Rb Pb   1.0    11.7979906099999994    0.0000000000000000    0.0000000000000000    -0.0000000000000000   11.7979906099999994   -0.0000000000000000     0.0000000000000000   -0.0000000000000000   19.3778229899999985 Rb Pb  32  32Direct   0.8644615200000000  0.7500000000000000  0.3750000000000000   0.2500000000000000  0.3644615200000000  0.6250000000000000   0.7500000000000000  0.6355384800000000  0.6250000000000000   0.1355384800000000  0.2500000000000000  0.3750000000000000   0.6355384800000000  0.2500000000000000  0.3750000000000000   0.7500000000000000  0.1355384800000000  0.6250000000000000   0.2500000000000000  0.8644615200000000  0.6250000000000000   0.3644615200000000  0.7500000000000000  0.3750000000000000   0.3788323000000000  0.3788323000000000  0.2500000000000000   0.6211677000000000  0.8788323000000000  0.5000000000000000   0.3788323000000000  0.1211677000000000  0.5000000000000000   0.6211677000000000  0.6211677000000000  0.2500000000000000   0.1211677000000000  0.6211677000000000  0.5000000000000000   0.8788323000000000  0.1211677000000000  0.2500000000000000   0.1211677000000000  0.8788323000000000  0.2500000000000000   0.8788323000000000  0.3788323000000000  0.5000000000000000   0.3644615200000000  0.2500000000000000  0.8750000000000000   0.7500000000000000  0.8644615200000000  0.1250000000000000   0.2500000000000000  0.1355384800000000  0.1250000000000000   0.6355384800000000  0.7500000000000000  0.8750000000000000   0.1355384800000000  0.7500000000000000  0.8750000000000000   0.2500000000000000  0.6355384800000000  0.1250000000000000   0.7500000000000000  0.3644615200000000  0.1250000000000000   0.8644615200000000  0.2500000000000000  0.8750000000000000   0.8788323000000000  0.8788323000000000  0.7500000000000000   0.1211677000000000  0.3788323000000000  0.0000000000000000   0.8788323000000000  0.6211677000000000  0.0000000000000000   0.1211677000000000  0.1211677000000000  0.7500000000000000   0.6211677000000000  0.1211677000000000  0.0000000000000000   0.3788323000000000  0.6211677000000000  0.7500000000000000   0.6211677000000000  0.3788323000000000  0.7500000000000000   0.3788323000000000  0.8788323000000000  0.0000000000000000   0.5607432299999999  0.3840542100000000  0.5571507400000000   0.1159457900000000  0.5607432299999999  0.3071507400000000   0.8840542100000000  0.4392567700000000  0.3071507400000000   0.5607432299999999  0.1159457900000000  0.1928492600000000   0.4392567700000000  0.8840542100000000  0.1928492600000000   0.8840542100000000  0.0607432300000000  0.4428492600000000   0.1159457900000000  0.9392567700000000  0.4428492600000000   0.4392567700000000  0.6159457900000000  0.5571507400000000   0.9392567700000000  0.6159457900000000  0.1928492600000000   0.3840542100000000  0.4392567700000000  0.4428492600000000   0.6159457900000000  0.5607432299999999  0.4428492600000000   0.9392567700000000  0.8840542100000000  0.5571507400000000   0.0607432300000000  0.1159457900000000  0.5571507400000000   0.6159457900000000  0.9392567700000000  0.3071507400000000   0.3840542100000000  0.0607432300000000  0.3071507400000000   0.0607432300000000  0.3840542100000000  0.1928492600000000   0.0607432300000000  0.8840542100000000  0.0571507400000000   0.6159457900000000  0.0607432300000000  0.8071507400000000   0.3840542100000000  0.9392567700000000  0.8071507400000000   0.0607432300000000  0.6159457900000000  0.6928492600000000   0.9392567700000000  0.3840542100000000  0.6928492600000000   0.3840542100000000  0.5607432299999999  0.9428492600000000   0.6159457900000000  0.4392567700000000  0.9428492600000000   0.9392567700000000  0.1159457900000000  0.0571507400000000   0.4392567700000000  0.1159457900000000  0.6928492600000000   0.8840542100000000  0.9392567700000000  0.9428492600000000   0.1159457900000000  0.0607432300000000  0.9428492600000000   0.4392567700000000  0.3840542100000000  0.0571507400000000   0.5607432299999999  0.6159457900000000  0.0571507400000000   0.1159457900000000  0.4392567700000000  0.8071507400000000   0.8840542100000000  0.5607432299999999  0.8071507400000000   0.5607432299999999  0.8840542100000000  0.6928492600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 309.185500     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     1 0.000 0.000 0.000