# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cea94e4c-b00b-43b2-8698-f1eb8618085c/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 Al2P3(HO3)3 / P6_3/m (176) / materials id 23995](https://mdr.nims.go.jp/datasets/8164c30d-2066-4bc3-afb2-3687ca97cde1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</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/POSCAR-unitcell H O Al P   1.0     7.8841294700000004    0.0000000500000000    0.0000000000000000    -3.9420647799999999    6.8278564199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1262909600000004 H O Al P   6  18   4   6Direct   0.9853835800000000  0.1585867100000000  0.2500000000000000   0.1585867100000000  0.1732031300000000  0.7500000000000000   0.8267968700000000  0.9853835800000000  0.7500000000000000   0.1732031300000000  0.0146164200000000  0.2500000000000000   0.8414132900000000  0.8267968700000000  0.2500000000000000   0.0146164200000000  0.8414132900000000  0.7500000000000000   0.6198804300000000  0.4826330900000000  0.2500000000000000   0.4826330900000000  0.8627526700000000  0.7500000000000000   0.1372473300000000  0.6198804300000000  0.7500000000000000   0.8627526700000000  0.3801195700000000  0.2500000000000000   0.4429790900000000  0.2773755500000000  0.9297027800000000   0.2773755500000000  0.8343964699999999  0.4297027800000000   0.1656035300000000  0.4429790900000000  0.4297027800000000   0.8343964699999999  0.5570209100000000  0.9297027800000000   0.7226244500000000  0.1656035300000000  0.9297027800000000   0.5570209100000000  0.7226244500000000  0.4297027800000000   0.5570209100000000  0.7226244500000000  0.0702972200000000   0.7226244500000000  0.1656035300000000  0.5702972200000000   0.8343964699999999  0.5570209100000000  0.5702972200000000   0.1656035300000000  0.4429790900000000  0.0702972200000000   0.2773755500000000  0.8343964699999999  0.0702972200000000   0.4429790900000000  0.2773755500000000  0.5702972200000000   0.3801195700000000  0.5173669100000000  0.7500000000000000   0.5173669100000000  0.1372473300000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.0557363400000000   0.3333333300000000  0.6666666700000000  0.5557363399999999   0.3333333300000000  0.6666666700000000  0.9442636599999999   0.6666666700000000  0.3333333300000000  0.4442636600000000   0.3105626600000000  0.9501261000000000  0.2500000000000000   0.3604365700000000  0.3105626600000000  0.7500000000000000   0.0498739000000000  0.3604365700000000  0.2500000000000000   0.9501261000000000  0.6395634299999999  0.7500000000000000   0.6894373400000000  0.0498739000000000  0.7500000000000000   0.6395634299999999  0.6894373400000000  0.2500000000000000vasp-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     3 0.000 0.000 0.000