# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0675d5fd-ad00-4ba8-a3e5-128c8cf22fb4/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 NaPO3 / P2_1/c (14) / materials id 558192](https://mdr.nims.go.jp/datasets/98686017-42ba-4825-90f0-4bc8295cb2ac)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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 Na P O   1.0     7.6427485800000001   -0.0000000600000000   -0.0017597700000000    -0.0000000500000000    6.0244268400000003   -0.0000000300000000    -6.8164016800000002   -0.0000000200000000   11.3222299199999998 Na P O   8   8  24Direct   0.6900785400000000  0.3288451400000000  0.5011608599999999   0.3099214700000000  0.8288451500000000  0.9988391300000000   0.3029285200000000  0.4275931700000000  0.1954590800000000   0.6970714800000000  0.5724068300000000  0.8045409200000000   0.3099214600000000  0.6711548600000000  0.4988391400000000   0.6970715100000000  0.9275931800000000  0.3045409200000000   0.3029284900000000  0.0724068200000000  0.6954590800000000   0.6900785300000001  0.1711548500000000  0.0011608700000000   0.1592473000000000  0.9231415800000000  0.1901945300000000   0.8407527200000000  0.4231415800000000  0.3098054500000000   0.2226048100000000  0.1553855100000000  0.4039417900000000   0.1592472800000000  0.5768584200000000  0.6901945500000000   0.8407527000000000  0.0768584200000000  0.8098054700000000   0.2226048000000000  0.3446144800000000  0.9039417900000000   0.7773952000000000  0.6553855200000001  0.0960582100000000   0.7773951900000000  0.8446144900000000  0.5960582100000000   0.0461509800000000  0.3750744300000000  0.6226232800000000   0.7834130900000000  0.4456410700000000  0.1738007000000000   0.3052631800000000  0.4376615900000000  0.0246151800000000   0.6783712700000000  0.8541936100000000  0.1145798300000000   0.3466284400000000  0.6515890000000000  0.6903964200000000   0.9538490100000000  0.8750744400000000  0.8773767299999999   0.3216287300000000  0.1458063900000000  0.8854201700000000   0.9803278300000000  0.2016245300000000  0.3469093000000000   0.2165869100000000  0.9456410700000000  0.3261992900000000   0.3466284300000000  0.8484110200000000  0.1903964100000000   0.0196721700000000  0.7983754700000000  0.6530907000000000   0.6533715600000001  0.3484110000000000  0.3096035800000000   0.6533715700000000  0.1515889800000000  0.8096035900000000   0.7834130900000000  0.0543589300000000  0.6738007100000001   0.6947368199999999  0.5623384100000000  0.9753848200000000   0.0196721700000000  0.7016245100000000  0.1530906900000000   0.2165869100000000  0.5543589300000000  0.8261993000000000   0.9803278300000000  0.2983754900000000  0.8469093100000000   0.6947368300000001  0.9376615699999999  0.4753848200000000   0.3052631700000000  0.0623384300000000  0.5246151800000001   0.3216287500000000  0.3541936100000000  0.3854201900000000   0.9538490200000000  0.6249255700000000  0.3773767200000000   0.0461509900000000  0.1249255600000000  0.1226232700000000   0.6783712500000000  0.6458063900000000  0.6145798099999999vasp-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