# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0e5406a7-6185-4ce3-8736-62ab21589382/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 Mg17(As3O16)2 / P2/m (10) / materials id 757303](https://mdr.nims.go.jp/datasets/977e79e8-5ea5-4159-8a68-9414436abcb6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  34</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  12</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  64</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 = 525.107700     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 Mg As O   1.0     9.8422834800000008    0.0000000000000000   -0.0162117600000000     0.0000000000000000    6.0631467900000002    0.0000000000000000    -3.7017717100000000    0.0000000000000000    9.7491970099999996 Mg As O  17   6  32Direct   0.7339525200000000  0.7468328500000000  0.9947043700000000   0.2649616500000000  0.5000000000000000  0.7538408700000000   0.7339525200000000  0.2531671500000000  0.9947043700000000   0.7289778700000000  0.0000000000000000  0.7417247100000000   0.2555803200000000  0.7588419399999999  0.5043528400000000   0.0012085300000000  0.7594937200000000  0.7395169200000000   0.7444196800000000  0.7588419399999999  0.4956471600000000   0.2710221300000000  0.0000000000000000  0.2582752900000000   0.0012085300000000  0.2405062800000000  0.7395169200000000   0.2555803200000000  0.2411580600000000  0.5043528400000000   0.7444196800000000  0.2411580600000000  0.4956471600000000   0.9987914700000000  0.7594937200000000  0.2604830800000000   0.7350383500000000  0.5000000000000000  0.2461591300000000   0.2660474800000000  0.7468328500000000  0.0052956300000000   0.2660474800000000  0.2531671500000000  0.0052956300000000   0.9987914700000000  0.2405062800000000  0.2604830800000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.4215277300000000  0.0000000000000000  0.8076154700000000   0.5753499000000000  0.5000000000000000  0.6886223600000000   0.4246501000000000  0.5000000000000000  0.3113776400000000   0.5784722700000000  0.0000000000000000  0.1923845300000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1160025600000000  0.0000000000000000  0.8921420700000000   0.6106057400000000  0.0000000000000000  0.8718746500000000   0.3680448000000000  0.7698069600000000  0.8671572600000000   0.1337352700000000  0.5000000000000000  0.8797196600000000   0.8835324200000000  0.7829568099999999  0.8904407000000000   0.3698922300000000  0.0000000000000000  0.6361281999999999   0.6323248600000000  0.5000000000000000  0.8627731300000000   0.3680448000000000  0.2301930400000000  0.8671572600000000   0.1197813000000000  0.7079410900000001  0.6142209000000001   0.3876753600000000  0.5000000000000000  0.6281897400000001   0.8835324200000000  0.2170431900000000  0.8904407000000000   0.1197813000000000  0.2920589100000000  0.6142209000000001   0.1425888000000000  0.0000000000000000  0.3681403800000000   0.8574112000000000  0.0000000000000000  0.6318596200000000   0.6315253300000000  0.7295198400000000  0.6320902700000000   0.1159101500000000  0.5000000000000000  0.3905892300000000   0.6315253300000000  0.2704801600000000  0.6320902700000000   0.6301077700000000  0.0000000000000000  0.3638718000000000   0.3684746700000000  0.7295198400000000  0.3679097300000000   0.8840898500000000  0.5000000000000000  0.6094107700000000   0.6123246400000000  0.5000000000000000  0.3718102600000000   0.1164675800000000  0.7829568099999999  0.1095593000000000   0.8802187000000000  0.7079410900000001  0.3857791000000000   0.3684746700000000  0.2704801600000000  0.3679097300000000   0.3893942600000000  0.0000000000000000  0.1281253500000000   0.8802187000000000  0.2920589100000000  0.3857791000000000   0.3676751400000000  0.5000000000000000  0.1372268700000000   0.6319551999999999  0.7698069600000000  0.1328427400000000   0.1164675800000000  0.2170431900000000  0.1095593000000000   0.8839974400000000  0.0000000000000000  0.1078579300000000   0.8662647300000000  0.5000000000000000  0.1202803400000000   0.6319551999999999  0.2301930400000000  0.1328427400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     2 0.000 0.000 0.000