# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fe754690-193e-40f9-aa82-b5fe1aaa3db2/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 Rb4PbO3 / Pbca (61) / materials id 21801](https://mdr.nims.go.jp/datasets/b4e259d6-4320-423c-a055-37d2e55afb57)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  64</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 = 520.000000     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 O Rb Pb   1.0     6.8115715400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0041269400000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.7161352500000007 O Rb Pb  24  32   8Direct   0.9565223000000000  0.3567589000000000  0.5684241500000000   0.4565223000000000  0.1432411000000000  0.4315758500000000   0.0434777000000000  0.8567589000000000  0.9315758500000000   0.5434777000000000  0.6432411000000000  0.0684241500000000   0.0434777000000000  0.6432411000000000  0.4315758500000000   0.5434777000000000  0.8567589000000000  0.5684241500000000   0.9565223000000000  0.1432411000000000  0.0684241500000000   0.4565223000000000  0.3567589000000000  0.9315758500000000   0.5378717399999999  0.3982933700000000  0.1572176900000000   0.0378717400000000  0.1017066300000000  0.8427823100000000   0.4621282600000000  0.8982933700000000  0.3427823100000000   0.9621282600000000  0.6017066300000000  0.6572176900000000   0.4621282600000000  0.6017066300000000  0.8427823100000000   0.9621282600000000  0.8982933700000000  0.1572176900000000   0.5378717399999999  0.1017066300000000  0.6572176900000000   0.0378717400000000  0.3982933700000000  0.3427823100000000   0.8788689700000000  0.4869532000000000  0.8997728300000000   0.3788689700000000  0.0130468000000000  0.1002271700000000   0.1211310300000000  0.9869532000000000  0.6002271699999999   0.6211310299999999  0.5130468000000000  0.3997728300000000   0.1211310300000000  0.5130468000000000  0.1002271700000000   0.6211310299999999  0.9869532000000000  0.8997728300000000   0.8788689700000000  0.0130468000000000  0.3997728300000000   0.3788689700000000  0.4869532000000000  0.6002271699999999   0.9532016400000000  0.3795025100000000  0.2018672300000000   0.4532016400000000  0.1204974900000000  0.7981327700000000   0.0467983600000000  0.8795025100000000  0.2981327700000000   0.5467983599999999  0.6204974900000000  0.7018672300000000   0.0467983600000000  0.6204974900000000  0.7981327700000000   0.5467983599999999  0.8795025100000000  0.2018672300000000   0.9532016400000000  0.1204974900000000  0.7018672300000000   0.4532016400000000  0.3795025100000000  0.2981327700000000   0.7698406100000000  0.1906488100000000  0.9432762000000000   0.2698406100000000  0.3093511900000000  0.0567238000000000   0.2301593900000000  0.6906488100000000  0.5567238000000000   0.7301593900000001  0.8093511900000000  0.4432762000000000   0.2301593900000000  0.8093511900000000  0.0567238000000000   0.7301593900000001  0.6906488100000000  0.9432762000000000   0.7698406100000000  0.3093511900000000  0.4432762000000000   0.2698406100000000  0.1906488100000000  0.5567238000000000   0.7507375100000000  0.0563048000000000  0.5349468100000000   0.2507375100000000  0.4436952000000000  0.4650531900000000   0.2492624900000000  0.5563047999999999  0.9650531900000000   0.7492624900000000  0.9436952000000000  0.0349468100000000   0.2492624900000000  0.9436952000000000  0.4650531900000000   0.7492624900000000  0.5563047999999999  0.5349468100000000   0.7507375100000000  0.4436952000000000  0.0349468100000000   0.2507375100000000  0.0563048000000000  0.9650531900000000   0.6271459200000000  0.1693923000000000  0.1543939700000000   0.1271459200000000  0.3306077000000000  0.8456060300000000   0.3728540800000000  0.6693922999999999  0.3456060300000000   0.8728540800000000  0.8306077000000001  0.6543939700000000   0.3728540800000000  0.8306077000000001  0.8456060300000000   0.8728540800000000  0.6693922999999999  0.1543939700000000   0.6271459200000000  0.3306077000000000  0.6543939700000000   0.1271459200000000  0.1693923000000000  0.3456060300000000   0.6102155100000000  0.0611944700000000  0.3477291800000000   0.1102155100000000  0.4388055300000000  0.6522708200000000   0.3897844900000000  0.5611944700000000  0.1522708200000000   0.8897844900000000  0.9388055300000000  0.8477291800000000   0.3897844900000000  0.9388055300000000  0.6522708200000000   0.8897844900000000  0.5611944700000000  0.3477291800000000   0.6102155100000000  0.4388055300000000  0.8477291800000000   0.1102155100000000  0.0611944700000000  0.1522708200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     1 0.000 0.000 0.000