# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5591e10e-6bee-4c63-a45a-2c3f462a7fb8/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 RbCu2I3 / Pnma (62) / materials id 569764](https://mdr.nims.go.jp/datasets/2dcafe9c-cf3f-41da-8ca8-311b32298165)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 = 479.242400     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 Cu I   1.0    13.6464617199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.1607735100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0657321799999995 Rb Cu I   4   8  12Direct   0.1770413400000000  0.2500000000000000  0.5258712100000000   0.6770413399999999  0.2500000000000000  0.9741287900000000   0.8229586600000001  0.7500000000000000  0.4741287900000000   0.3229586600000000  0.7500000000000000  0.0258712100000000   0.4772161700000000  0.5005000700000000  0.3407346100000000   0.4772161700000000  0.9994999300000000  0.3407346100000000   0.9772161700000001  0.5005000700000000  0.1592653900000000   0.5227838299999998  0.4994999300000000  0.6592653900000001   0.5227838299999998  0.0005000700000000  0.6592653900000001   0.0227838300000000  0.0005000700000000  0.8407346099999999   0.0227838300000000  0.4994999300000000  0.8407346099999999   0.9772161700000001  0.9994999300000000  0.1592653900000000   0.3294406700000000  0.2500000000000000  0.2531060000000000   0.8921453699999999  0.7500000000000000  0.9748784700000001   0.1078546300000000  0.2500000000000000  0.0251215300000000   0.6705593300000000  0.7500000000000000  0.7468939999999999   0.6078546300000001  0.2500000000000000  0.4748784700000000   0.0718461000000000  0.7500000000000000  0.3245877000000000   0.3921453700000000  0.7500000000000000  0.5251215299999998   0.9281539000000000  0.2500000000000000  0.6754123000000001   0.4281539000000000  0.2500000000000000  0.8245877000000000   0.5718461000000000  0.7500000000000000  0.1754123000000000   0.1705593300000000  0.7500000000000000  0.7531060000000001   0.8294406700000000  0.2500000000000000  0.2468940000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     4     2 0.000 0.000 0.000