# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/392b3fe9-d6fc-41dc-b5fc-b257dd89a6d6/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 Rb4Sb2O5 / Pnma (62) / materials id 867570](https://mdr.nims.go.jp/datasets/cc2eb64b-6663-46ab-9087-716c693f1bbf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Rb Sb O   1.0    19.0908682899999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5856337800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2021037799999998 Rb Sb O  16   8  20Direct   0.8426419600000000  0.2500000000000000  0.6248451900000001   0.5128890300000000  0.2500000000000000  0.6256817100000001   0.9867766700000000  0.7500000000000000  0.6243124700000000   0.6561947800000000  0.7500000000000000  0.6251424300000000   0.0128890300000000  0.2500000000000000  0.8743182899999999   0.3426419600000000  0.2500000000000000  0.8751548099999999   0.1561947800000000  0.7500000000000000  0.8748575700000000   0.4867766700000000  0.7500000000000000  0.8756875300000000   0.6573580400000000  0.7500000000000000  0.1248451900000000   0.8438052200000000  0.2500000000000000  0.1251424300000000   0.9871109700000000  0.7500000000000000  0.1256817100000000   0.5132233300000000  0.2500000000000000  0.1243124700000000   0.3438052200000000  0.2500000000000000  0.3748575700000000   0.4871109700000000  0.7500000000000000  0.3743182900000000   0.0132233300000000  0.2500000000000000  0.3756875300000000   0.1573580400000000  0.7500000000000000  0.3751548100000000   0.1654982300000000  0.2500000000000000  0.6155694400000000   0.3349518300000000  0.7500000000000000  0.6341294500000000   0.8349518300000001  0.7500000000000000  0.8658705500000000   0.6654982300000001  0.2500000000000000  0.8844305600000000   0.3345017700000000  0.7500000000000000  0.1155694400000000   0.1650481700000000  0.2500000000000000  0.1341294500000000   0.6650481699999999  0.2500000000000000  0.3658705500000000   0.8345017700000000  0.7500000000000000  0.3844305600000000   0.4006520000000000  0.5271188000000000  0.6263017600000000   0.0998135000000000  0.0271622700000000  0.6239728500000000   0.8092989100000000  0.7500000000000000  0.6253234500000000   0.0998135000000000  0.4728377300000000  0.6239728500000000   0.4006520000000000  0.9728812000000000  0.6263017600000000   0.9006520000000000  0.5271188000000000  0.8736982400000000   0.3092989100000000  0.7500000000000000  0.8746765500000000   0.5998135000000000  0.4728377300000000  0.8760271500000000   0.5998135000000000  0.0271622700000000  0.8760271500000000   0.9006520000000000  0.9728812000000000  0.8736982400000000   0.0993480000000000  0.0271188000000000  0.1263017600000000   0.0993480000000000  0.4728812000000000  0.1263017600000000   0.4001865000000000  0.9728377300000000  0.1239728500000000   0.4001865000000000  0.5271622700000000  0.1239728500000000   0.6907010900000000  0.2500000000000000  0.1253234500000000   0.5993480000000000  0.0271188000000000  0.3736982400000000   0.5993480000000000  0.4728812000000000  0.3736982400000000   0.9001865000000000  0.5271622700000000  0.3760271500000000   0.9001865000000000  0.9728377300000000  0.3760271500000000   0.1907010900000000  0.2500000000000000  0.3746765500000000vasp-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     1     3     2 0.000 0.000 0.000