# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3dda0bcd-9674-4616-9134-fe43f8613743/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 Rb3Cu5O4 / P2_1/c (14) / materials id 8198](https://mdr.nims.go.jp/datasets/796e34f4-24be-4027-bf7c-8fced07414fd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  24</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/POSCAR-unitcell O Cu Rb   1.0     9.8815606200000001    0.0000000000000000    0.0002864800000000     0.0000000000000000    7.2309340700000000    0.0000000000000000    -4.0939808600000003    0.0000000000000000   13.5552317900000006 O Cu Rb  16  20  12Direct   0.5059570200000000  0.1895420600000000  0.3891620600000000   0.4940429800000000  0.6895420600000000  0.1108379400000000   0.4940429800000000  0.8104579400000000  0.6108379400000000   0.5059570200000000  0.3104579400000000  0.8891620600000000   0.9698769300000000  0.4566145900000000  0.3687623400000000   0.0301230700000000  0.9566145900000000  0.1312376600000000   0.0301230700000000  0.5433854100000000  0.6312376600000000   0.9698769300000000  0.0433854100000000  0.8687623400000000   0.3648642800000000  0.3415551800000000  0.6220342900000000   0.6351357200000001  0.8415551800000001  0.8779657100000000   0.6351357200000001  0.6584448199999999  0.3779657100000000   0.3648642800000000  0.1584448200000000  0.1220342900000000   0.8934865600000000  0.0716674600000000  0.6022167100000000   0.1065134400000000  0.5716674600000000  0.8977832900000000   0.1065134400000000  0.9283325400000000  0.3977832900000000   0.8934865600000000  0.4283325400000000  0.1022167100000000   0.5673101800000000  0.4208227900000000  0.3785745100000000   0.0384428500000000  0.8051677300000000  0.8802708299999999   0.9615571500000000  0.1948322700000000  0.1197291700000000   0.0384428500000000  0.6948322700000000  0.3802708300000000   0.7993749200000000  0.9431678000000000  0.8656617600000001   0.2006250800000000  0.4431678000000000  0.6343382399999999   0.2006250800000000  0.0568322000000000  0.1343382400000000   0.7993749200000000  0.5568322000000000  0.3656617600000000   0.5638333099999999  0.8263695400000000  0.7430852200000000   0.4361666900000000  0.3263695400000000  0.7569147800000000   0.4361666900000000  0.1736304600000000  0.2569147800000000   0.5638333099999999  0.6736304600000000  0.2430852200000000   0.9316603200000000  0.0527346200000000  0.7349271700000000   0.0683396800000000  0.5527346200000001  0.7650728300000000   0.0683396800000000  0.9472653800000000  0.2650728300000000   0.9316603200000000  0.4472653800000000  0.2349271700000000   0.4326898200000000  0.5791772100000000  0.6214254900000000   0.5673101800000000  0.0791772100000000  0.8785745100000000   0.9615571500000000  0.3051677300000000  0.6197291700000001   0.4326898200000000  0.9208227900000000  0.1214254900000000   0.6048073700000001  0.1687691200000000  0.5945239300000000   0.3951926300000000  0.6687691200000000  0.9054760700000000   0.3951926300000000  0.8312308800000000  0.4054760700000000   0.6048073700000001  0.3312308800000000  0.0945239300000000   0.7698149900000000  0.7859349900000000  0.0848590400000000   0.2301850100000000  0.2859349900000000  0.4151409600000000   0.2301850100000000  0.2140650100000000  0.9151409600000000   0.7698149900000000  0.7140650100000000  0.5848590400000000   0.8229093100000000  0.0817689000000000  0.3917839600000000   0.1770906900000000  0.5817688999999999  0.1082160400000000   0.1770906900000000  0.9182311000000000  0.6082160400000001   0.8229093100000000  0.4182311000000000  0.8917839600000000vasp-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     3     1 0.000 0.000 0.000