# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0a7bbf7f-ffce-4d7c-a66a-b8b7a3660437/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 LiAl(SiO3)2 / P2_1/c (14) / materials id 542874](https://mdr.nims.go.jp/datasets/b8bfaacc-fcf7-4d69-92e1-6681ec2dcb38)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 = 648.744200     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 Li Si O   1.0     9.0959803200000007    0.0000000000000000   -0.0199897800000000     0.0000000000000000    8.4453204300000007    0.0000000000000000    -1.1355817500000001    0.0000000000000000    5.0329081200000001 Al Li Si O   4   4   8  24Direct   0.2501998100000000  0.3446383800000000  0.0251660800000000   0.7498001900000000  0.8446383800000000  0.4748339200000000   0.7498001900000000  0.6553616200000000  0.9748339200000000   0.2501998100000000  0.1553616200000000  0.5251660800000000   0.2527865800000000  0.9852124400000000  0.0222797100000000   0.7472134200000000  0.4852124400000000  0.4777202900000000   0.7472134200000000  0.0147875600000000  0.9777202900000000   0.2527865800000000  0.5147875600000000  0.5222797100000001   0.0466367700000000  0.6569252500000000  0.7736996700000001   0.9533632300000000  0.1569252500000000  0.7263003299999999   0.9533632300000000  0.3430747500000000  0.2263003300000000   0.0466367700000000  0.8430747500000000  0.2736996700000000   0.5493292500000000  0.1578719500000000  0.3135533700000000   0.4506707500000000  0.6578719500000000  0.1864466300000000   0.4506707500000000  0.8421280500000000  0.6864466300000001   0.5493292500000000  0.3421280500000000  0.8135533699999999   0.8605544000000001  0.6699489300000000  0.6981689300000000   0.1394456000000000  0.1699489300000000  0.8018310700000000   0.1394456000000000  0.3300510700000000  0.3018310700000000   0.8605544000000001  0.8300510700000000  0.1981689300000000   0.1169685300000000  0.4837413100000000  0.8293948100000000   0.8830314700000000  0.9837413100000000  0.6706051900000001   0.8830314700000000  0.5162586900000000  0.1706051900000000   0.1169685300000000  0.0162586900000000  0.3293948100000000   0.1095931900000000  0.7187032099999999  0.5167052000000000   0.8904068100000000  0.2187032100000000  0.9832948000000000   0.8904068100000000  0.2812967900000000  0.4832948000000000   0.1095931900000000  0.7812967900000000  0.0167052000000000   0.3627807200000000  0.1696530700000000  0.2473166400000000   0.6372192800000001  0.6696530700000001  0.2526833600000000   0.6372192800000001  0.8303469300000000  0.7526833600000000   0.3627807200000000  0.3303469300000000  0.7473166400000000   0.6230822000000000  0.9901049000000000  0.2710540000000000   0.3769178000000000  0.4901049000000000  0.2289460000000000   0.3769178000000000  0.0098951000000000  0.7289460000000000   0.6230822000000000  0.5098951000000000  0.7710540000000000   0.6091453700000000  0.2869524000000000  0.1230733100000000   0.3908546300000000  0.7869524000000000  0.3769266900000000   0.3908546300000000  0.7130476000000000  0.8769266900000000   0.6091453700000000  0.2130476000000000  0.6230733100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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