# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ba6dbdbc-3ed6-4103-aa24-6cd5729cfadf/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 LiMgPO4 / Pnma (62) / materials id 9625](https://mdr.nims.go.jp/datasets/58990852-60dd-4fe1-bbf2-97411df4d98b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     4 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>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</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 = 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 O Mg P   1.0    10.1319058799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.8896809599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.6781452600000000 Li O Mg P   4  16   4   4Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6659285100000000  0.5424985099999999  0.7791435600000001   0.3340714900000000  0.4575014900000000  0.2208564400000000   0.1659285100000000  0.5424985099999999  0.7208564399999999   0.6659285100000000  0.9575014900000000  0.7791435600000001   0.8340714900000000  0.0424985100000000  0.2791435600000000   0.9002785500000000  0.2500000000000000  0.7447181700000001   0.8340714900000000  0.4575014900000000  0.2791435600000000   0.3340714900000000  0.0424985100000000  0.2208564400000000   0.0997214500000000  0.7500000000000000  0.2552818300000000   0.4002785500000000  0.2500000000000000  0.7552818299999999   0.4516514700000000  0.7500000000000000  0.7979231900000000   0.5997214500000000  0.7500000000000000  0.2447181700000000   0.9516514700000001  0.7500000000000000  0.7020768100000000   0.0483485300000000  0.2500000000000000  0.2979231900000000   0.5483485299999999  0.2500000000000000  0.2020768100000000   0.1659285100000000  0.9575014900000000  0.7208564399999999   0.2772242200000000  0.7500000000000000  0.0172522900000000   0.7227757800000000  0.2500000000000000  0.9827477100000001   0.7772242200000000  0.7500000000000000  0.4827477100000000   0.2227757800000000  0.2500000000000000  0.5172522899999998   0.4060423200000000  0.2500000000000000  0.0824825800000000   0.9060423200000000  0.2500000000000000  0.4175174200000000   0.5939576799999999  0.7500000000000000  0.9175174200000000   0.0939576800000000  0.7500000000000000  0.5824825800000000vasp-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     3     4 0.000 0.000 0.000