# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c21044b2-3a71-4df3-82ca-f72c6b9529d4/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 RbCuO / I4/mmm (139) / materials id 7470](https://mdr.nims.go.jp/datasets/12e97c83-ebdd-48ac-ad5a-0a4864c9b802)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell O Cu Rb   1.0     9.4129397000000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4129397000000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8084749100000002 O Cu Rb   8   8   8Direct   0.7730651900000001  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.7269348099999999  0.0000000000000000   0.0000000000000000  0.2730651900000000  0.0000000000000000   0.2269348100000000  0.5000000000000000  0.5000000000000000   0.2730651900000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2269348100000000  0.5000000000000000   0.5000000000000000  0.7730651900000001  0.5000000000000000   0.7269348099999999  0.0000000000000000  0.0000000000000000   0.8643139800000000  0.1356860200000000  0.0000000000000000   0.6356860200000001  0.3643139800000000  0.5000000000000000   0.3643139800000000  0.3643139800000000  0.5000000000000000   0.1356860200000000  0.1356860200000000  0.0000000000000000   0.3643139800000000  0.6356860200000001  0.5000000000000000   0.1356860200000000  0.8643139800000000  0.0000000000000000   0.8643139800000000  0.8643139800000000  0.0000000000000000   0.6356860200000001  0.6356860200000001  0.5000000000000000   0.0000000000000000  0.6976811400000000  0.5000000000000000   0.1976811400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.3023188600000000  0.5000000000000000   0.8023188600000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.1976811400000000  0.0000000000000000   0.6976811400000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.8023188600000000  0.0000000000000000   0.3023188600000000  0.0000000000000000  0.5000000000000000vasp-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     2     2     3 0.000 0.000 0.000