# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ad144ed8-886f-40be-abaf-abf13d6b2c45/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 NaAlAs2O7 / P2_1/c (14) / materials id 560921](https://mdr.nims.go.jp/datasets/98d1a76b-8596-405a-bc59-9e7d29563087)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  56</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 Al As O   1.0     6.9228347399999999    0.0000000000000000    0.0112612400000000     0.0000000000000000    8.1622784300000006    0.0000000000000000    -2.8920419599999998    0.0000000000000000    9.1176347500000006 Na Al As O   4   4   8  28Direct   0.1932187200000000  0.8606794900000000  0.5292886299999999   0.1932187200000000  0.6393205100000000  0.0292886300000000   0.8067812800000000  0.1393205100000000  0.4707113700000000   0.8067812800000000  0.3606794900000000  0.9707113700000000   0.7209474000000000  0.7254800200000000  0.5064387800000000   0.2790526000000000  0.2745199800000000  0.4935612200000000   0.2790526000000000  0.2254800200000000  0.9935612200000000   0.7209474000000000  0.7745199800000000  0.0064387800000000   0.9435874399999999  0.9642041800000000  0.7977078600000000   0.9435874399999999  0.5357958199999999  0.2977078600000000   0.0564125600000000  0.0357958200000000  0.2022921400000000   0.4869596400000000  0.5878097300000000  0.7082334299999999   0.5130403600000000  0.0878097300000000  0.7917665700000001   0.0564125600000000  0.4642041800000000  0.7022921400000000   0.5130403600000000  0.4121902700000000  0.2917665700000000   0.4869596400000000  0.9121902700000000  0.2082334300000000   0.4671057300000000  0.0975253900000000  0.1345914000000000   0.0979169800000000  0.1063301100000000  0.3743933400000000   0.2321555200000000  0.6262553900000001  0.7139790500000001   0.3731846900000000  0.4086975100000000  0.1157817800000000   0.4803691400000000  0.2445220800000000  0.8970273500000000   0.5196308600000000  0.7445220800000000  0.6029726500000000   0.7678444799999999  0.1262553900000000  0.7860209499999999   0.9293680300000000  0.6817069499999999  0.4177825500000000   0.6268153100000000  0.9086975100000000  0.3842182200000000   0.9020830200000000  0.6063301100000000  0.1256066600000000   0.5196308600000000  0.7554779200000000  0.1029726500000000   0.7678444799999999  0.3737446100000000  0.2860209500000000   0.0706319700000000  0.3182930500000000  0.5822174500000000   0.0706319700000000  0.1817069500000000  0.0822174500000000   0.1673087700000000  0.4404721100000000  0.3511266700000000   0.9293680300000000  0.8182930500000000  0.9177825500000000   0.0979169800000000  0.3936698900000000  0.8743933400000000   0.2321555200000000  0.8737446100000000  0.2139790500000000   0.8326912300000000  0.5595278900000000  0.6488733300000000   0.3731846900000000  0.0913024900000000  0.6157817800000001   0.5328942700000000  0.9024746100000000  0.8654086000000000   0.1673087700000000  0.0595278900000000  0.8511266700000000   0.8326912300000000  0.9404721100000000  0.1488733300000000   0.9020830200000000  0.8936698900000000  0.6256066600000000   0.4671057300000000  0.4024746100000000  0.6345914000000000   0.6268153100000000  0.5913024900000000  0.8842182199999999   0.4803691400000000  0.2554779200000000  0.3970273500000000   0.5328942700000000  0.5975253899999999  0.3654086000000000vasp-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     2     2 0.000 0.000 0.000