# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/603882e9-69c7-45ae-a1ca-f084447e5c17/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 AlP3(HO2)6 / P2/c (13) / materials id 556596](https://mdr.nims.go.jp/datasets/a2fb2868-7c0a-43e9-8108-7d5cb5de9691)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</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>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 Al P H O   1.0     7.6892714499999997    0.0000000000000000   -0.0911695300000000     0.0000000000000000    4.8533148199999996    0.0000000000000000    -1.1980428400000001    0.0000000000000000   11.7391523800000002 Al P H O   2   6  12  24Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2373622300000000  0.2500000000000000   0.2718104000000000  0.4962182300000000  0.9035088000000000   0.5000000000000000  0.7626377700000000  0.7500000000000000   0.7281896000000000  0.4962182300000000  0.5964912000000000   0.2718104000000000  0.5037817700000000  0.4035088000000000   0.7281896000000000  0.5037817700000000  0.0964912000000000   0.9978226000000000  0.6585882700000000  0.3684393400000000   0.7939167400000000  0.9293512900000001  0.3687730300000000   0.7939167400000000  0.0706487100000000  0.8687730300000001   0.9978226000000000  0.3414117300000000  0.8684393400000000   0.0182676500000000  0.0736612200000000  0.1324965900000000   0.2060832600000000  0.9293512900000001  0.1312269700000000   0.9817323500000000  0.0736612200000000  0.3675034100000000   0.0021774000000000  0.6585882700000000  0.1315606600000000   0.9817323500000000  0.9263387800000000  0.8675034100000000   0.2060832600000000  0.0706487100000000  0.6312269699999999   0.0021774000000000  0.3414117300000000  0.6315606600000000   0.0182676500000000  0.9263387800000000  0.6324965900000000   0.0726869500000000  0.5405485200000000  0.8775066000000000   0.3494234500000000  0.5661252299999999  0.7832020000000000   0.9273130500000000  0.5405485200000000  0.6224934000000000   0.9273130500000000  0.4594514800000000  0.1224934000000000   0.6900896900000000  0.1962650000000000  0.5719531099999999   0.0833855300000000  0.8993050600000000  0.1460559200000000   0.9166144700000000  0.8993050600000000  0.3539440800000000   0.5752105100000000  0.0769998600000000  0.3537097600000000   0.6460497700000001  0.3054687700000000  0.0075898600000000   0.3539502300000000  0.3054687700000000  0.4924101400000000   0.6505765500000000  0.4338747700000000  0.2167980000000000   0.6505765500000000  0.5661252299999999  0.7167980000000000   0.3099103100000000  0.8037350000000000  0.4280468900000000   0.6460497700000001  0.6945312299999999  0.5075898599999999   0.9166144700000000  0.1006949400000000  0.8539440800000000   0.0833855300000000  0.1006949400000000  0.6460559200000000   0.4247894900000000  0.9230001400000000  0.6462902400000000   0.3539502300000000  0.6945312299999999  0.9924101400000001   0.3099103100000000  0.1962650000000000  0.9280468900000000   0.4247894900000000  0.0769998600000000  0.1462902400000000   0.6900896900000000  0.8037350000000000  0.0719531100000000   0.0726869500000000  0.4594514800000000  0.3775066000000000   0.3494234500000000  0.4338747700000000  0.2832020000000000   0.5752105100000000  0.9230001400000000  0.8537097600000000vasp-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     4     2 0.000 0.000 0.000