# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/014ac4c7-b3f1-469d-9875-5807c9027bc2/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 Rb3CuO2 / P2_1/c (14) / materials id 28568](https://mdr.nims.go.jp/datasets/afa291b6-ab73-4d95-b095-bedda17f7df2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  32</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/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 Rb Cu O   1.0     6.7128655200000003    0.0000000000000000    0.0123665300000000     0.0000000000000000    9.6393143899999991    0.0000000000000000    -3.5141543899999999    0.0000000000000000    8.7149650899999997 Rb Cu O  12   4   8Direct   0.2599093600000000  0.2908040100000000  0.1874996800000000   0.7400906400000000  0.7908040100000000  0.3125003200000000   0.7400906400000000  0.7091959900000000  0.8125003200000001   0.2599093600000000  0.2091959900000000  0.6874996799999999   0.7642299400000000  0.0247255300000000  0.6244684600000000   0.2357700600000000  0.5247255300000000  0.8755315400000000   0.2357700600000000  0.9752744700000000  0.3755315400000000   0.7642299400000000  0.4752744700000000  0.1244684600000000   0.7460094500000001  0.4636777900000000  0.5054870200000000   0.2539905500000000  0.9636777900000000  0.9945129800000000   0.2539905500000000  0.5363222100000000  0.4945129800000000   0.7460094500000001  0.0363222100000000  0.0054870200000000   0.7915472100000001  0.3210807000000000  0.8270309000000000   0.2084527900000000  0.8210807000000000  0.6729691000000000   0.2084527900000000  0.6789193000000000  0.1729691000000000   0.7915472100000001  0.1789193000000000  0.3270309000000000   0.4315371000000000  0.9385254600000000  0.7230322200000000   0.5684629000000000  0.4385254600000000  0.7769677800000000   0.5684629000000000  0.0614745400000000  0.2769677800000000   0.4315371000000000  0.5614745400000001  0.2230322200000000   0.0095614800000000  0.3002898700000000  0.3790410100000000   0.9904385200000000  0.8002898700000000  0.1209589900000000   0.9904385200000000  0.6997101299999999  0.6209589900000000   0.0095614800000000  0.1997101300000000  0.8790410100000000vasp-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     2 0.000 0.000 0.000