# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6308bf85-21fa-46c3-98d7-1ad632544dbb/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 Rb3NaPbO4 / P2_1/c (14) / materials id 554584](https://mdr.nims.go.jp/datasets/ce6127a7-e994-4fb5-ac00-03e674c8b06e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  64</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 Na Pb O   1.0    11.0167363900000002    0.0000000000000000    0.0031788900000000     0.0000000000000000    6.6892512599999998    0.0000000000000000    -4.1044906000000001    0.0000000000000000   10.3358842600000003 Rb Na Pb O  12   4   4  16Direct   0.3184335400000000  0.3812555600000000  0.3947203500000000   0.0336077900000000  0.6789491500000000  0.1722467500000000   0.6815664600000000  0.6187444400000000  0.6052796499999999   0.6815664600000000  0.8812555600000000  0.1052796500000000   0.5453708100000000  0.3962932100000000  0.1878793600000000   0.4546291900000000  0.6037067899999999  0.8121206400000001   0.4546291900000000  0.8962932100000001  0.3121206400000000   0.5453708100000000  0.1037067900000000  0.6878793599999999   0.9663922100000000  0.1789491500000000  0.3277532500000000   0.3184335400000000  0.1187444400000000  0.8947203500000001   0.0336077900000000  0.8210508500000000  0.6722467500000000   0.9663922100000000  0.3210508500000000  0.8277532500000000   0.1240548500000000  0.3783810900000000  0.6095383599999999   0.1240548500000000  0.1216189100000000  0.1095383600000000   0.8759451500000000  0.8783810900000000  0.8904616400000001   0.8759451500000000  0.6216189100000000  0.3904616400000000   0.7592774100000000  0.3577084700000000  0.0085111700000000   0.2407225900000000  0.6422915300000001  0.9914888300000000   0.2407225900000000  0.8577084699999999  0.4914888300000000   0.7592774100000000  0.1422915300000000  0.5085111700000000   0.4291775000000000  0.7401140700000000  0.5550052599999999   0.4291775000000000  0.7598859300000000  0.0550052600000000   0.1054697700000000  0.8766271999999999  0.9550170600000000   0.2031873500000000  0.9968373000000000  0.3132003300000000   0.2272552400000000  0.4259158100000000  0.1209484100000000   0.2272552400000000  0.0740841900000000  0.6209484100000000   0.5708225000000000  0.2401140700000000  0.9449947400000001   0.5708225000000000  0.2598859300000000  0.4449947400000000   0.8945302300000000  0.1233728000000000  0.0449829400000000   0.7727447600000000  0.5740841900000000  0.8790515900000000   0.7968126500000000  0.4968373000000000  0.1867996700000000   0.7727447600000000  0.9259158100000000  0.3790515900000000   0.8945302300000000  0.3766272000000000  0.5449829400000000   0.7968126500000000  0.0031627000000000  0.6867996700000000   0.1054697700000000  0.6233728000000001  0.4550170600000000   0.2031873500000000  0.5031627000000001  0.8132003300000000vasp-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     2 0.000 0.000 0.000