# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b05802c3-bd8b-40c3-bdd0-abf0a3210736/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 PNO / P3_2 (145) / materials id 38975](https://mdr.nims.go.jp/datasets/0fdcd303-509b-4c1a-8bc2-3c880423b182)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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/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 N O P   1.0     4.7270804499999999    0.0000000000000000    0.0000000000000000    -2.3635402299999999    4.0937717600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2436744600000003 N O P   3   3   3Direct   0.0526178300000000  0.5997290800000000  0.7779031199999999   0.5471112499999999  0.9473821700000000  0.1112364500000000   0.4002709200000000  0.4528887500000000  0.4445697900000000   0.8061870500000000  0.0475007900000000  0.5607323200000001   0.9524992100000000  0.7586862500000000  0.2273989900000000   0.2413137500000000  0.1938129500000000  0.8940656600000000   0.6532125100000000  0.7921584800000000  0.3280305600000000   0.2078415200000000  0.8610540400000000  0.9946972300000000   0.1389459600000000  0.3467874900000000  0.6613638900000001vasp-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     5     5     4 0.000 0.000 0.000