# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d579c447-057c-4d7d-8cb2-4fab3aa24abc/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 Ga2PbO4 / Cc (9) / materials id 561013](https://mdr.nims.go.jp/datasets/10ddf50a-1020-4fe7-9103-23c045efd029)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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/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 Ga Pb O   1.0     5.2519498899999997    0.0000000000000000   -0.0012201000000000     0.0000000000000000    9.3649593299999996    0.0000000000000000     0.0023157700000000    0.0000000000000000    8.5638418499999993 Ga Pb O   8   4  16Direct   0.9624617300000000  0.6734222999999999  0.9422085000000000   0.9624694000000000  0.6730499999999999  0.5467501699999999   0.4624694000000000  0.8269500000000000  0.0467501700000000   0.4624617300000000  0.8265777000000000  0.4422085000000000   0.4624617300000000  0.1734223000000000  0.9422085000000000   0.4624694000000000  0.1730500000000000  0.5467501699999999   0.9624694000000000  0.3269500000000000  0.0467501700000000   0.9624617300000000  0.3265777000000000  0.4422085000000000   0.5017110299999998  0.5253108300000000  0.7446862800000000   0.0017110300000000  0.9746891700000000  0.2446862800000000   0.0017110300000000  0.0253108300000000  0.7446862800000000   0.5017110299999998  0.4746891700000000  0.2446862800000000   0.8192421400000001  0.5002345200000000  0.9946595300000000   0.8112355600000000  0.8189808500000000  0.0550029300000000   0.3112355600000000  0.6810191500000000  0.5550029300000000   0.3192421400000000  0.9997654800000000  0.4946595300000000   0.8111935800000000  0.8184039200000000  0.4336706000000000   0.8191520400000000  0.6929816600000001  0.7444508100000000   0.3191520400000000  0.8070183399999999  0.2444508100000000   0.3111935800000000  0.6815960800000000  0.9336706000000000   0.3192421400000000  0.0002345200000000  0.9946595300000000   0.3112355600000000  0.3189808500000000  0.0550029300000000   0.8112355600000000  0.1810191500000000  0.5550029300000000   0.8192421400000001  0.4997654800000000  0.4946595300000000   0.3111935800000000  0.3184039200000000  0.4336706000000000   0.3191520400000000  0.1929816600000000  0.7444508100000000   0.8191520400000000  0.3070183400000000  0.2444508100000000   0.8111935800000000  0.1815960800000000  0.9336706000000000vasp-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     4     2     2 0.000 0.000 0.000