# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/12a4cabe-060d-4504-8443-7054917ee570/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 MgP2(H8O5)2 / P4_2/nmc (137) / materials id 758660](https://mdr.nims.go.jp/datasets/3bae6afd-ee11-4249-88f9-5dcc910b2174)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   4</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  20</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 P H O   1.0     7.1471524899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1471524899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2805828600000009 Mg P H O   2   4  32  20Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7583931100000000   0.5000000000000000  0.0000000000000000  0.2583931100000000   0.0000000000000000  0.5000000000000000  0.2416068900000000   0.0000000000000000  0.5000000000000000  0.7416068900000000   0.3172852600000000  0.7952645400000000  0.4422953000000000   0.3172852600000000  0.2047354600000000  0.4422953000000000   0.2952645400000000  0.8172852600000000  0.9422953000000001   0.2952645400000000  0.1827147400000000  0.9422953000000001   0.3423960100000000  0.0000000000000000  0.1748589700000000   0.3849352300000000  0.5000000000000000  0.7449050400000000   0.5000000000000000  0.3849352300000000  0.2550949600000000   0.5000000000000000  0.6150647700000000  0.2550949600000000   0.5000000000000000  0.8423960100000000  0.6748589700000001   0.5000000000000000  0.1576039900000000  0.6748589700000001   0.6150647700000000  0.5000000000000000  0.7449050400000000   0.6576039900000000  0.0000000000000000  0.1748589700000000   0.7047354600000000  0.1827147400000000  0.9422953000000001   0.7047354600000000  0.8172852600000000  0.9422953000000001   0.6827147400000000  0.7952645400000000  0.4422953000000000   0.6827147400000000  0.2047354600000000  0.4422953000000000   0.8172852600000000  0.7047354600000000  0.0577047000000000   0.8172852600000000  0.2952645400000000  0.0577047000000000   0.7952645400000000  0.6827147400000000  0.5577046999999999   0.7952645400000000  0.3172852600000000  0.5577046999999999   0.8423960100000000  0.5000000000000000  0.3251410300000000   0.8849352300000000  0.0000000000000000  0.7550949600000000   0.0000000000000000  0.8849352300000000  0.2449050400000000   0.0000000000000000  0.1150647700000000  0.2449050400000000   0.0000000000000000  0.3423960100000000  0.8251410299999999   0.0000000000000000  0.6576039900000000  0.8251410299999999   0.1150647700000000  0.0000000000000000  0.7550949600000000   0.1576039900000000  0.5000000000000000  0.3251410300000000   0.2047354600000000  0.6827147400000000  0.5577046999999999   0.2047354600000000  0.3172852600000000  0.5577046999999999   0.1827147400000000  0.7047354600000000  0.0577047000000000   0.1827147400000000  0.2952645400000000  0.0577047000000000   0.2950232700000000  0.2950232700000000  0.0000000000000000   0.2950232700000000  0.7049767300000001  0.0000000000000000   0.3187117400000000  0.0000000000000000  0.8386185700000000   0.5000000000000000  0.5000000000000000  0.7999526000000000   0.5000000000000000  0.5000000000000000  0.2000474000000000   0.5000000000000000  0.8187117400000000  0.3386185700000000   0.5000000000000000  0.1812882600000000  0.3386185700000000   0.6812882600000000  0.0000000000000000  0.8386185700000000   0.7049767300000001  0.2950232700000000  0.0000000000000000   0.7049767300000001  0.7049767300000001  0.0000000000000000   0.7950232699999999  0.7950232699999999  0.5000000000000000   0.7950232699999999  0.2049767300000000  0.5000000000000000   0.8187117400000000  0.5000000000000000  0.6613814300000000   0.0000000000000000  0.0000000000000000  0.2999526000000000   0.0000000000000000  0.3187117400000000  0.1613814300000000   0.0000000000000000  0.6812882600000000  0.1613814300000000   0.0000000000000000  0.0000000000000000  0.7000474000000000   0.1812882600000000  0.5000000000000000  0.6613814300000000   0.2049767300000000  0.7950232699999999  0.5000000000000000   0.2049767300000000  0.2049767300000000  0.5000000000000000vasp-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     3     3     2 0.000 0.000 0.000