# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e7074bdb-0ccb-41fe-8576-b736b37a72cf/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 Li4PbO4 / Cmcm (63) / materials id 22170](https://mdr.nims.go.jp/datasets/5cb7099c-40e4-4c22-be79-0bfc16d37124)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>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 Li O Pb   1.0     8.3359540299999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1733414599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5386962300000002 Li O Pb  16  16   4Direct   0.6539581800000001  0.5000000000000000  0.0000000000000000   0.3460418200000000  0.5000000000000000  0.5000000000000000   0.1469228300000000  0.2581764700000000  0.2500000000000000   0.8530771699999999  0.7418235300000000  0.7500000000000000   0.8530771699999999  0.2581764700000000  0.2500000000000000   0.1469228300000000  0.7418235300000000  0.7500000000000000   0.6539581800000001  0.5000000000000000  0.5000000000000000   0.3460418200000000  0.5000000000000000  0.0000000000000000   0.1539581800000000  0.0000000000000000  0.0000000000000000   0.8460418199999999  0.0000000000000000  0.5000000000000000   0.6469228300000001  0.7581764700000000  0.2500000000000000   0.3530771700000000  0.2418235300000000  0.7500000000000000   0.3530771700000000  0.7581764700000000  0.2500000000000000   0.6469228300000001  0.2418235300000000  0.7500000000000000   0.1539581800000000  0.0000000000000000  0.5000000000000000   0.8460418199999999  0.0000000000000000  0.0000000000000000   0.2251984600000000  0.5163363100000000  0.2500000000000000   0.7748015400000000  0.4836636900000000  0.7500000000000000   0.0000000000000000  0.2072032200000000  0.4775396600000000   0.0000000000000000  0.7927967800000000  0.9775396600000000   0.0000000000000000  0.2072032200000000  0.0224603400000000   0.0000000000000000  0.7927967800000000  0.5224603400000001   0.7748015400000000  0.5163363100000000  0.2500000000000000   0.2251984600000000  0.4836636900000000  0.7500000000000000   0.7251984600000000  0.0163363100000000  0.2500000000000000   0.2748015400000000  0.9836636900000000  0.7500000000000000   0.5000000000000000  0.7072032200000000  0.4775396600000000   0.5000000000000000  0.2927967800000000  0.9775396600000000   0.5000000000000000  0.7072032200000000  0.0224603400000000   0.5000000000000000  0.2927967800000000  0.5224603400000001   0.2748015400000000  0.0163363100000000  0.2500000000000000   0.7251984600000000  0.9836636900000000  0.7500000000000000   0.0000000000000000  0.3572207400000000  0.7500000000000000   0.0000000000000000  0.6427792600000000  0.2500000000000000   0.5000000000000000  0.8572207400000000  0.7500000000000000   0.5000000000000000  0.1427792600000000  0.2500000000000000vasp-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     2     3     3 0.000 0.000 0.000