# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4c3191e1-daca-4d24-bc47-90d96b112b3c/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 Rb2Li14Pb3O14 / Immm (71) / materials id 504810](https://mdr.nims.go.jp/datasets/b6f84a9a-2a45-4352-9774-c03878c09603)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  56</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  56</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 = 648.744200     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 Pb Rb Li O   1.0     7.2863000500000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9647025100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.8310347100000008 Pb Rb Li O   6   4  28  28Direct   0.0000000000000000  0.0000000000000000  0.7282170500000000   0.5000000000000000  0.5000000000000000  0.7717829500000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2282170500000000   0.0000000000000000  0.0000000000000000  0.2717829500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2655755300000000  0.0000000000000000  0.5000000000000000   0.7344244700000000  0.0000000000000000  0.5000000000000000   0.7655755300000000  0.5000000000000000  0.0000000000000000   0.2344244700000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.6582688800000001  0.5000000000000000   0.0000000000000000  0.3417311200000000  0.5000000000000000   0.0000000000000000  0.3543492200000000  0.7687156900000001   0.5000000000000000  0.1456507800000000  0.7312843099999999   0.5000000000000000  0.8543492200000000  0.7312843099999999   0.0000000000000000  0.6456507800000000  0.7687156900000001   0.2719324500000000  0.1565127600000000  0.8655342800000000   0.7719324500000000  0.3434872400000000  0.6344657200000000   0.2280675500000000  0.6565127600000000  0.6344657200000000   0.7280675500000000  0.8434872400000000  0.8655342800000000   0.2280675500000000  0.3434872400000000  0.6344657200000000   0.7280675500000000  0.1565127600000000  0.8655342800000000   0.2719324500000000  0.8434872400000000  0.8655342800000000   0.7719324500000000  0.6565127600000000  0.6344657200000000   0.5000000000000000  0.1582688800000000  0.0000000000000000   0.5000000000000000  0.8417311199999999  0.0000000000000000   0.5000000000000000  0.8543492200000000  0.2687156900000000   0.0000000000000000  0.6456507800000000  0.2312843100000000   0.0000000000000000  0.3543492200000000  0.2312843100000000   0.5000000000000000  0.1456507800000000  0.2687156900000000   0.7719324500000000  0.6565127600000000  0.3655342800000000   0.2719324500000000  0.8434872400000000  0.1344657200000000   0.7280675500000000  0.1565127600000000  0.1344657200000000   0.2280675500000000  0.3434872400000000  0.3655342800000000   0.7280675500000000  0.8434872400000000  0.1344657200000000   0.2280675500000000  0.6565127600000000  0.3655342800000000   0.7719324500000000  0.3434872400000000  0.3655342800000000   0.2719324500000000  0.1565127600000000  0.1344657200000000   0.7080462700000000  0.0000000000000000  0.7494643000000001   0.2080462700000000  0.5000000000000000  0.7505357000000000   0.7919537300000000  0.5000000000000000  0.7505357000000000   0.2919537300000000  0.0000000000000000  0.7494643000000001   0.7955963200000000  0.5000000000000000  0.5000000000000000   0.2044036800000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.1872086200000000  0.8728240700000001   0.5000000000000000  0.3127913800000000  0.6271759299999999   0.5000000000000000  0.6872086200000000  0.6271759299999999   0.0000000000000000  0.8127913800000000  0.8728240700000001   0.0000000000000000  0.2185195600000000  0.6288401200000000   0.5000000000000000  0.2814804400000000  0.8711598800000000   0.5000000000000000  0.7185195600000001  0.8711598800000000   0.0000000000000000  0.7814804399999999  0.6288401200000000   0.2080462700000000  0.5000000000000000  0.2494643000000000   0.7080462700000000  0.0000000000000000  0.2505357000000000   0.2919537300000000  0.0000000000000000  0.2505357000000000   0.7919537300000000  0.5000000000000000  0.2494643000000000   0.2955963200000000  0.0000000000000000  0.0000000000000000   0.7044036800000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.6872086200000000  0.3728240700000000   0.0000000000000000  0.8127913800000000  0.1271759300000000   0.0000000000000000  0.1872086200000000  0.1271759300000000   0.5000000000000000  0.3127913800000000  0.3728240700000000   0.5000000000000000  0.7185195600000001  0.1288401200000000   0.0000000000000000  0.7814804399999999  0.3711598800000000   0.0000000000000000  0.2185195600000000  0.3711598800000000   0.5000000000000000  0.2814804400000000  0.1288401200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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