# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c78b4c15-c81f-4845-957b-e4b2d586400b/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 BaZn2(AsO4)2 / P2_1/c (14) / materials id 15739](https://mdr.nims.go.jp/datasets/9aff3757-f69c-49ac-9f17-3756d8fc661a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 O Zn As Ba   1.0     8.8019485199999998    0.0000000000000000   -0.0148354200000000     0.0000000000000000   10.0318354900000006    0.0000000000000000    -0.2488768100000000    0.0000000000000000    9.4313989899999999 O Zn As Ba  32   8   8   4Direct   0.2611122300000000  0.5781628200000000  0.1819516100000000   0.7388877700000001  0.0781628200000000  0.3180483900000000   0.7388877700000001  0.4218371800000000  0.8180483900000000   0.2611122300000000  0.9218371800000000  0.6819516100000000   0.2196450800000000  0.3608289000000000  0.4958087100000000   0.7803549200000000  0.8608289000000000  0.0041912900000000   0.7803549200000000  0.6391711000000000  0.5041912900000001   0.2196450800000000  0.1391711000000000  0.9958087100000000   0.5617605500000000  0.3043066600000000  0.6081322400000000   0.4382394500000000  0.8043066600000000  0.8918677600000000   0.4382394500000000  0.6956933400000000  0.3918677600000000   0.5617605500000000  0.1956933400000000  0.1081322400000000   0.9212210300000000  0.3025232000000000  0.5600426500000000   0.0787789700000000  0.8025232000000000  0.9399573500000000   0.0787789700000000  0.6974768000000000  0.4399573500000000   0.9212210300000000  0.1974768000000000  0.0600426500000000   0.4472644600000000  0.1305648400000000  0.3789282900000000   0.5527355400000000  0.6305648400000000  0.1210717100000000   0.5527355400000000  0.8694351600000000  0.6210717100000001   0.4472644600000000  0.3694351600000000  0.8789282899999999   0.9862986900000000  0.1018963500000000  0.7965099099999999   0.0137013100000000  0.6018963500000001  0.7034900900000001   0.0137013100000000  0.8981036500000000  0.2034900900000000   0.9862986900000000  0.3981036500000000  0.2965099100000000   0.5119299100000000  0.0642533200000000  0.8062396700000000   0.4880700900000000  0.5642533199999999  0.6937603299999999   0.4880700900000000  0.9357466800000001  0.1937603300000000   0.5119299100000000  0.4357466800000000  0.3062396700000000   0.0651852700000000  0.3616021500000000  0.8770391900000000   0.9348147300000000  0.8616021500000000  0.6229608099999999   0.9348147300000000  0.6383978500000000  0.1229608100000000   0.0651852700000000  0.1383978500000000  0.3770391900000000   0.4214617100000000  0.3148450500000000  0.4422459500000000   0.5785382900000000  0.8148450500000000  0.0577540500000000   0.5785382900000000  0.6851549500000000  0.5577540500000000   0.4214617100000000  0.1851549500000000  0.9422459500000000   0.9305735500000000  0.0766634100000000  0.2176497600000000   0.0694264500000000  0.5766634100000000  0.2823502400000000   0.0694264500000000  0.9233365900000000  0.7823502400000000   0.9305735500000000  0.4233365900000000  0.7176497600000000   0.4390735000000000  0.5855970600000000  0.2566819200000000   0.5609265000000000  0.0855970600000000  0.2433180800000000   0.5609265000000000  0.4144029400000000  0.7433180800000000   0.4390735000000000  0.9144029400000000  0.7566819200000000   0.9466612000000000  0.7996470900000000  0.0680629800000000   0.0533388000000000  0.2996470900000000  0.4319370200000000   0.0533388000000000  0.2003529100000000  0.9319370200000000   0.9466612000000000  0.7003529100000000  0.5680629800000000   0.7480973300000000  0.0845350600000000  0.6086192100000001   0.2519026700000000  0.5845350600000000  0.8913807900000000   0.2519026700000000  0.9154649400000000  0.3913807900000000   0.7480973300000000  0.4154649400000000  0.1086192100000000vasp-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     2     2     2 0.000 0.000 0.000