# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18e18296-7a86-4567-a197-6f55b713438e/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 Mg2PHO5 / Pnma (62) / materials id 23740](https://mdr.nims.go.jp/datasets/44848df2-bf8f-4e6c-82f2-0bbb4d32a74c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</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 = 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 H O Mg P   1.0     8.2936052500000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1554546300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3603738400000003 H O Mg P   4  20   8   4Direct   0.4483248600000000  0.2500000000000000  0.7291859000000001   0.5516751400000000  0.7500000000000000  0.2708141000000000   0.0516751400000000  0.7500000000000000  0.2291859000000000   0.9483248600000000  0.2500000000000000  0.7708140999999999   0.5404143200000000  0.2500000000000000  0.8133985500000001   0.4595856800000000  0.7500000000000000  0.1866014500000000   0.9595856800000000  0.7500000000000000  0.3133985500000000   0.0404143200000000  0.2500000000000000  0.6866014499999999   0.4781671600000000  0.2500000000000000  0.4433827200000000   0.5218328400000001  0.7500000000000000  0.5566172800000000   0.0218328400000000  0.7500000000000000  0.9433827200000000   0.9781671600000000  0.2500000000000000  0.0566172800000000   0.7208215200000000  0.4547373300000000  0.1246365400000000   0.2791784800000000  0.9547373300000001  0.8753634600000000   0.7791784800000000  0.5452626699999998  0.6246365400000000   0.2208215200000000  0.0452626700000000  0.3753634600000000   0.2791784800000000  0.5452626699999998  0.8753634600000000   0.7208215200000000  0.0452626700000000  0.1246365400000000   0.2208215200000000  0.4547373300000000  0.3753634600000000   0.7791784800000000  0.9547373300000001  0.6246365400000000   0.8657969000000000  0.2500000000000000  0.3731441600000000   0.1342031000000000  0.7500000000000000  0.6268558399999999   0.6342031000000000  0.7500000000000000  0.8731441600000001   0.3657969000000000  0.2500000000000000  0.1268558400000000   0.6782411900000000  0.2500000000000000  0.5775622200000000   0.3217588100000000  0.7500000000000000  0.4224377800000000   0.8217588100000000  0.7500000000000000  0.0775622200000000   0.1782411900000000  0.2500000000000000  0.9224377800000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3230381600000000  0.2500000000000000  0.3346418400000000   0.6769618399999999  0.7500000000000000  0.6653581600000000   0.1769618400000000  0.7500000000000000  0.8346418400000000   0.8230381600000000  0.2500000000000000  0.1653581600000000vasp-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     3 0.000 0.000 0.000