# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/875862c6-8ed8-4635-8a75-50a6ddc1e035/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 H2O / P2_12_12_1 (19) / materials id 558958](https://mdr.nims.go.jp/datasets/32c317c0-48fd-46fa-8f38-6ed91d7a403d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  36</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 = 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 H O   1.0     3.8126990400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8878905399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9332282699999999 H O  24  12Direct   0.3660423900000000  0.9237015200000001  0.3954476200000000   0.7245506700000000  0.0935431900000000  0.6967229400000000   0.8828030300000000  0.1518844000000000  0.3204496500000000   0.5553492300000000  0.2765658100000000  0.9750876500000000   0.9446507700000000  0.7234341900000000  0.4750876500000000   0.1171969700000000  0.6518843999999999  0.1795503500000000   0.2754493300000000  0.5935431900000000  0.8032770600000000   0.6339576099999999  0.4237015200000000  0.1045523800000000   0.0553492300000000  0.2234341900000000  0.0249123500000000   0.0254042400000000  0.9558714400000000  0.6477052900000000   0.3175233800000000  0.2230938100000000  0.5269397100000000   0.4745957600000000  0.0441285600000000  0.1477052900000000   0.6824766200000000  0.7230938099999999  0.9730602900000000   0.1824766200000000  0.7769061900000001  0.0269397100000000   0.7754493300000000  0.9064568100000000  0.1967229400000000   0.9745957600000000  0.4558714400000000  0.8522947100000000   0.5254042400000001  0.5441285600000000  0.3522947100000000   0.2245506700000000  0.4064568100000000  0.3032770600000000   0.1339576100000000  0.0762984800000000  0.8954476200000000   0.8660423900000001  0.5762984799999999  0.6045523800000000   0.8175233800000000  0.2769061900000000  0.4730602900000000   0.6171969700000000  0.8481156000000000  0.8204496500000000   0.4446507700000000  0.7765658100000000  0.5249123500000000   0.3828030300000000  0.3481156000000000  0.6795503500000000   0.8744777300000000  0.9986467300000000  0.7433434999999999   0.3744777300000000  0.5013532700000001  0.2566565000000000   0.6255222700000000  0.0013532700000000  0.2433435000000000   0.4981143600000000  0.7543579900000000  0.8868271800000000   0.2429486200000000  0.1373034400000000  0.9948241500000000   0.9981143600000000  0.7456420100000001  0.1131728200000000   0.7429486199999999  0.3626965600000000  0.0051758500000000   0.5018856400000000  0.2543579900000000  0.6131728200000000   0.2570513800000000  0.8626965600000001  0.4948241500000000   0.1255222700000000  0.4986467300000000  0.7566565000000001   0.0018856400000000  0.2456420100000000  0.3868271800000000   0.7570513800000001  0.6373034399999999  0.5051758500000000vasp-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     5     2     2 0.000 0.000 0.000