# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5dbc4ec0-4874-4172-b558-d464bbf70a64/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 AlBPbO4 / Pnma (62) / materials id 559276](https://mdr.nims.go.jp/datasets/416f3163-4f45-4eef-a4d5-b5fa686084f0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </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 Al B Pb O   1.0     6.9444263499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7601225700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0740815999999995 Al B Pb O   4   4   4  16Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7278830400000000  0.7500000000000000  0.7582682500000000   0.2278830400000000  0.7500000000000000  0.7417317500000000   0.7721169600000000  0.2500000000000000  0.2582682500000000   0.2721169600000000  0.2500000000000000  0.2417317500000000   0.0615099200000000  0.2500000000000000  0.6379799300000000   0.5615099200000000  0.2500000000000000  0.8620200700000000   0.9384900800000000  0.7500000000000000  0.3620200700000000   0.4384900800000000  0.7500000000000000  0.1379799300000000   0.1724524800000000  0.9569270100000000  0.8151342600000000   0.6724524800000000  0.9569270100000000  0.6848657400000000   0.3275475200000000  0.4569270100000000  0.3151342600000000   0.1014302000000000  0.7500000000000000  0.1106508000000000   0.3275475200000000  0.0430729900000000  0.3151342600000000   0.8985698000000000  0.2500000000000000  0.8893492000000001   0.3336516300000000  0.7500000000000000  0.5967227500000001   0.1663483700000000  0.2500000000000000  0.0967227500000000   0.1724524800000000  0.5430729900000000  0.8151342600000000   0.8275475200000000  0.0430729900000000  0.1848657400000000   0.6663483700000000  0.2500000000000000  0.4032772500000000   0.6014302000000000  0.7500000000000000  0.3893492000000000   0.6724524800000000  0.5430729900000000  0.6848657400000000   0.8336516300000000  0.7500000000000000  0.9032772500000000   0.3985698000000000  0.2500000000000000  0.6106507999999999   0.8275475200000000  0.4569270100000000  0.1848657400000000vasp-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     3     3     2 0.000 0.000 0.000