# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1b4612b4-2de0-4121-971f-be91d5dbf898/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 Na2Ca(PO3)4 / P4/nbm (125) / materials id 541522](https://mdr.nims.go.jp/datasets/19c57202-3614-4e79-a003-200477c2a0fb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</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/POSCAR-unitcell Ca Na P O   1.0     9.6429790999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.6429790999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9661530200000001 Ca Na P O   2   4   8  24Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.2807092100000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.2807092100000000  0.0000000000000000   0.0000000000000000  0.7192907900000001  0.0000000000000000   0.7192907900000001  0.0000000000000000  0.0000000000000000   0.2192907900000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2192907900000000  0.0000000000000000   0.5000000000000000  0.7807092099999999  0.0000000000000000   0.7807092099999999  0.5000000000000000  0.0000000000000000   0.3862684400000000  0.1137315600000000  0.1281827400000000   0.8862684400000000  0.3862684400000000  0.1281827400000000   0.1137315600000000  0.6137315600000000  0.1281827400000000   0.6137315600000000  0.8862684400000000  0.1281827400000000   0.3862684400000000  0.8862684400000000  0.8718172600000000   0.6137315600000000  0.1137315600000000  0.8718172600000000   0.1137315600000000  0.3862684400000000  0.8718172600000000   0.8862684400000000  0.6137315600000000  0.8718172600000000   0.9392976000000000  0.7949341700000000  0.2344061900000000   0.2050658300000000  0.9392976000000000  0.2344061900000000   0.7949341700000000  0.0607024000000000  0.2344061900000000   0.0607024000000000  0.2050658300000000  0.2344061900000000   0.9392976000000000  0.2050658300000000  0.7655938100000000   0.0607024000000000  0.7949341700000000  0.7655938100000000   0.7949341700000000  0.9392976000000000  0.7655938100000000   0.2050658300000000  0.0607024000000000  0.7655938100000000   0.5607024000000000  0.7050658300000000  0.7655938100000000   0.2949341700000000  0.5607024000000000  0.7655938100000000   0.7050658300000000  0.4392976000000000  0.7655938100000000   0.4392976000000000  0.2949341700000000  0.7655938100000000   0.5607024000000000  0.2949341700000000  0.2344061900000000   0.4392976000000000  0.7050658300000000  0.2344061900000000   0.7050658300000000  0.5607024000000000  0.2344061900000000   0.2949341700000000  0.4392976000000000  0.2344061900000000vasp-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     4 0.000 0.000 0.000