# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d6a851c1-8284-40ee-a741-8f55e2277190/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 Mg(NO3)2 / Pa-3 (205) / materials id 771046](https://mdr.nims.go.jp/datasets/ac203b00-d3d7-4d79-9f15-255a3c9fbfe6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   8</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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 Mg N O   1.0     7.5628617100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5628617100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5628617100000000 Mg N O   4   8  24Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.8228300600000000  0.1771699400000000  0.6771699400000000   0.8228300600000000  0.3228300600000000  0.1771699400000000   0.6771699400000000  0.8228300600000000  0.1771699400000000   0.6771699400000000  0.6771699400000000  0.6771699400000000   0.3228300600000000  0.1771699400000000  0.8228300600000000   0.3228300600000000  0.3228300600000000  0.3228300600000000   0.1771699400000000  0.6771699400000000  0.8228300600000000   0.1771699400000000  0.8228300600000000  0.3228300600000000   0.9396168800000000  0.2048167700000000  0.1764201800000000   0.9396168800000000  0.2951832300000000  0.6764201800000000   0.8235798200000000  0.4396168800000000  0.2951832300000000   0.8235798200000000  0.0603831200000000  0.7951832300000000   0.7951832300000000  0.6764201800000000  0.5603831200000000   0.7951832300000000  0.8235798200000000  0.0603831200000000   0.7048167700000000  0.3235798200000000  0.0603831200000000   0.7048167700000000  0.1764201800000000  0.5603831200000000   0.6764201800000000  0.9396168800000000  0.2951832300000000   0.6764201800000000  0.5603831200000000  0.7951832300000000   0.5603831200000000  0.7048167700000000  0.1764201800000000   0.5603831200000000  0.7951832300000000  0.6764201800000000   0.4396168800000000  0.2048167700000000  0.3235798200000000   0.4396168800000000  0.2951832300000000  0.8235798200000000   0.3235798200000000  0.4396168800000000  0.2048167700000000   0.3235798200000000  0.0603831200000000  0.7048167700000000   0.2951832300000000  0.6764201800000000  0.9396168800000000   0.2951832300000000  0.8235798200000000  0.4396168800000000   0.2048167700000000  0.1764201800000000  0.9396168800000000   0.2048167700000000  0.3235798200000000  0.4396168800000000   0.1764201800000000  0.5603831200000000  0.7048167700000000   0.1764201800000000  0.9396168800000000  0.2048167700000000   0.0603831200000000  0.7048167700000000  0.3235798200000000   0.0603831200000000  0.7951832300000000  0.8235798200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     3 0.000 0.000 0.000