# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7adf1adc-8991-4e87-8516-4fda8fbdfb55/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 NdAl3(PbO4)2 / Pn-3m (224) / materials id 21618](https://mdr.nims.go.jp/datasets/1d93e5c5-bbac-4b99-a26a-d486bb3165e3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   4</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>   8</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 = 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 O Al Nd Pb   1.0     9.5372282500000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5372282500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5372282500000001 O Al Nd Pb  32  12   4   8Direct   0.5139224999999998  0.1577253100000000  0.1577253100000000   0.5139224999999998  0.8422746900000000  0.8422746900000000   0.1577253100000000  0.1577253100000000  0.5139224999999998   0.8422746900000000  0.1577253100000000  0.4860775000000000   0.1577253100000000  0.5139224999999998  0.1577253100000000   0.8422746900000000  0.4860775000000000  0.1577253100000000   0.0139225000000000  0.6577253100000000  0.3422746900000000   0.0139225000000000  0.3422746900000000  0.6577253100000000   0.9860775000000001  0.6577253100000000  0.6577253100000000   0.3422746900000000  0.6577253100000000  0.0139225000000000   0.6577253100000000  0.9860775000000001  0.6577253100000000   0.6577253100000000  0.0139225000000000  0.3422746900000000   0.6577253100000000  0.3422746900000000  0.0139225000000000   0.3422746900000000  0.0139225000000000  0.6577253100000000   0.6577253100000000  0.6577253100000000  0.9860775000000001   0.3422746900000000  0.3422746900000000  0.9860775000000001   0.3422746900000000  0.9860775000000001  0.3422746900000000   0.8422746900000000  0.5139224999999998  0.8422746900000000   0.1577253100000000  0.4860775000000000  0.8422746900000000   0.1577253100000000  0.8422746900000000  0.4860775000000000   0.8422746900000000  0.8422746900000000  0.5139224999999998   0.4860775000000000  0.8422746900000000  0.1577253100000000   0.4860775000000000  0.1577253100000000  0.8422746900000000   0.9860775000000001  0.3422746900000000  0.3422746900000000   0.6088122899999999  0.6088122899999999  0.6088122899999999   0.1088122900000000  0.8911877100000000  0.1088122900000000   0.1088122900000000  0.1088122900000000  0.8911877100000000   0.8911877100000000  0.1088122900000000  0.1088122900000000   0.3911877100000000  0.3911877100000000  0.6088122899999999   0.6088122899999999  0.3911877100000000  0.3911877100000000   0.3911877100000000  0.6088122899999999  0.3911877100000000   0.8911877100000000  0.8911877100000000  0.8911877100000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.3671307600000000  0.3671307600000000  0.3671307600000000   0.8671307600000000  0.1328692400000000  0.8671307600000000   0.1328692400000000  0.8671307600000000  0.8671307600000000   0.8671307600000000  0.8671307600000000  0.1328692400000000   0.3671307600000000  0.6328692400000000  0.6328692400000000   0.6328692400000000  0.6328692400000000  0.3671307600000000   0.6328692400000000  0.3671307600000000  0.6328692400000000   0.1328692400000000  0.1328692400000000  0.1328692400000000vasp-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     2     2 0.000 0.000 0.000