# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7624684b-7e38-471a-9e9f-79224f5bec0e/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 LiZnAsO4 / R3 (146) / materials id 18048](https://mdr.nims.go.jp/datasets/1f514baf-101a-4590-b301-109eecd2cf42)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  18</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 Li O Zn As   1.0    14.0705690899999993   -0.0000000100000000    0.0000000000000000    -7.0352845300000002   12.1854702699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3714386100000002 Li O Zn As  18  72  18  18Direct   0.1427450100000000  0.6849628300000000  0.5244674899999999   0.7867085100000000  0.8089670500000000  0.3592510000000000   0.1910329500000000  0.9777414700000000  0.3592510000000000   0.0222585300000000  0.2132914900000000  0.3592510000000000   0.3150371700000000  0.4577821800000000  0.5244674899999999   0.5422178200000001  0.8572549899999999  0.5244674899999999   0.8094116700000000  0.0182961600000000  0.8578008300000000   0.4533751700000000  0.1423003800000000  0.6925843400000000   0.8576996200000000  0.3110748000000000  0.6925843400000000   0.6889252000000000  0.5466248300000001  0.6925843400000000   0.9817038400000000  0.7911155100000000  0.8578008300000000   0.2088844900000000  0.1905883300000000 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0.6919684699999999   0.1959446400000000  0.9824320900000000  0.6919684699999999   0.4696622600000000  0.3498191600000000  0.5251171900000000   0.6501808400000000  0.1198431000000000  0.5251171900000000   0.8801569000000000  0.5303377400000000  0.5251171900000000   0.6842345700000000  0.5468458899999999  0.0253018100000000   0.4531541100000000  0.1373887000000000  0.0253018100000000   0.8626113000000000  0.3157654300000000  0.0253018100000000   0.1363289300000000  0.6831524900000000  0.8584505200000000   0.3168475100000000  0.4531764400000000  0.8584505200000000   0.5468235600000000  0.8636710700000000  0.8584505200000000   0.3509012400000000  0.8801792200000000  0.3586351400000000   0.1198207800000000  0.4707220300000000  0.3586351400000000   0.5292779700000000  0.6490987600000000  0.3586351400000000   0.8029955900000000  0.0164858200000000  0.1917838500000000   0.9835141800000000  0.7865097700000000  0.1917838500000000   0.2134902300000000  0.1970044100000000  0.1917838500000000vasp-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     2 0.000 0.000 0.000