# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e0f087f3-935c-4b6d-847e-4867efe5833f/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 Li2AlPCO7 / P2_1/m (11) / materials id 767214](https://mdr.nims.go.jp/datasets/97ee4566-55cd-4fad-8ffe-c32d84d2d373)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li Al P C O   1.0     4.9486056500000002    0.0000000000000000   -0.0253912500000000     0.0000000000000000    6.1480753000000004    0.0000000000000000    -0.5817890100000001    0.0000000000000000    8.2781129000000000 Li Al P C O   4   2   2   2  14Direct   0.2219100600000000  0.9850024500000000  0.2881968200000000   0.2219100600000000  0.5149975500000000  0.2881968200000000   0.7780899400000000  0.4850024500000000  0.7118031800000000   0.7780899400000000  0.0149975500000000  0.7118031800000000   0.7910762600000000  0.7500000000000000  0.1541791700000000   0.2089237400000000  0.2500000000000000  0.8458208300000000   0.7277292600000000  0.2500000000000000  0.0751740700000000   0.2722707400000000  0.7500000000000000  0.9248259300000000   0.7340754199999999  0.7500000000000000  0.4377812200000000   0.2659245800000000  0.2500000000000000  0.5622187800000000   0.3044551600000000  0.2500000000000000  0.4139754600000000   0.9723948000000000  0.7500000000000000  0.3799118800000000   0.5347016900000000  0.7500000000000000  0.3224030100000000   0.8189882300000000  0.0502820500000000  0.1748229500000000   0.8189882300000000  0.4497179500000000  0.1748229500000000   0.1433275500000000  0.7500000000000000  0.0892825500000000   0.4160274000000000  0.2500000000000000  0.0382390900000000   0.5839726000000001  0.7500000000000000  0.9617609100000000   0.8566724500000000  0.2500000000000000  0.9107174500000000   0.1810117700000000  0.5502820500000001  0.8251770500000000   0.1810117700000000  0.9497179500000000  0.8251770500000000   0.4652983100000000  0.2500000000000000  0.6775969900000001   0.0276052000000000  0.2500000000000000  0.6200881200000000   0.6955448399999999  0.7500000000000000  0.5860245399999999vasp-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     4     3     2 0.000 0.000 0.000