# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a15ecd82-fd7d-4309-aad6-e1cad77abed7/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 Mg10Si3(H2O9)2 / Pnnm (58) / materials id 695890](https://mdr.nims.go.jp/datasets/afdb2c1e-85d2-4f03-b7ba-f2f1dcf2242b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  72</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 Si H O   1.0     5.1142231300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.9874128100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7484647199999994 Mg Si H O  20   6   8  36Direct   0.3341260100000000  0.6744793900000000  0.0000000000000000   0.6658739900000000  0.3255206100000000  0.0000000000000000   0.8341260100000000  0.8255206100000000  0.5000000000000000   0.1658739900000000  0.1744793900000000  0.5000000000000000   0.3432856500000000  0.8229400500000000  0.3239370900000000   0.6567143500000000  0.1770599500000000  0.3239370900000000   0.8432856500000000  0.6770599500000001  0.1760629100000000   0.1567143500000000  0.3229400500000000  0.1760629100000000   0.6567143500000000  0.1770599500000000  0.6760629100000000   0.3432856500000000  0.8229400500000000  0.6760629100000000   0.1567143500000000  0.3229400500000000  0.8239370900000000   0.8432856500000000  0.6770599500000001  0.8239370900000000   0.0000000000000000  0.0000000000000000  0.3221478700000000   0.5000000000000000  0.5000000000000000  0.1778521300000000   0.0000000000000000  0.0000000000000000  0.6778521300000000   0.5000000000000000  0.5000000000000000  0.8221478700000000   0.0000000000000000  0.5000000000000000  0.3410342900000000   0.5000000000000000  0.0000000000000000  0.1589657100000000   0.0000000000000000  0.5000000000000000  0.6589657099999999   0.5000000000000000  0.0000000000000000  0.8410342900000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0155880000000000  0.8763807600000000  0.0000000000000000   0.9844120000000000  0.1236192400000000  0.0000000000000000   0.5155879999999999  0.6236192400000000  0.5000000000000000   0.4844120000000000  0.3763807600000000  0.5000000000000000   0.5827538200000000  0.8111436300000000  0.1005175400000000   0.4172461800000000  0.1888563700000000  0.1005175400000000   0.0827538200000000  0.6888563700000000  0.3994824600000000   0.9172461800000000  0.3111436300000000  0.3994824600000000   0.4172461800000000  0.1888563700000000  0.8994824600000000   0.5827538200000000  0.8111436300000000  0.8994824600000000   0.9172461800000000  0.3111436300000000  0.6005175400000000   0.0827538200000000  0.6888563700000000  0.6005175400000000   0.1684020800000000  0.9141210500000000  0.1567696100000000   0.8315979200000000  0.0858789500000000  0.1567696100000000   0.6684020800000000  0.5858789500000000  0.3432303900000000   0.3315979200000000  0.4141210500000000  0.3432303900000000   0.8315979200000000  0.0858789500000000  0.8432303900000000   0.1684020800000000  0.9141210500000000  0.8432303900000000   0.3315979200000000  0.4141210500000000  0.6567696100000000   0.6684020800000000  0.5858789500000000  0.6567696100000000   0.0092607700000000  0.7582898499999999  0.0000000000000000   0.9907392300000000  0.2417101500000000  0.0000000000000000   0.5092607700000000  0.7417101500000001  0.5000000000000000   0.4907392300000000  0.2582898500000000  0.5000000000000000   0.7046771300000000  0.9128269200000000  0.0000000000000000   0.2953228700000000  0.0871730800000000  0.0000000000000000   0.2046771300000000  0.5871730800000000  0.5000000000000000   0.7953228700000000  0.4128269200000000  0.5000000000000000   0.1453073500000000  0.5734462800000000  0.1453220700000000   0.8546926500000001  0.4265537200000000  0.1453220700000000   0.6453073499999999  0.9265537200000000  0.3546779300000000   0.3546926500000000  0.0734462800000000  0.3546779300000000   0.8546926500000001  0.4265537200000000  0.8546779300000000   0.1453073500000000  0.5734462800000000  0.8546779300000000   0.3546926500000000  0.0734462800000000  0.6453220700000000   0.6453073499999999  0.9265537200000000  0.6453220700000000   0.5211704500000001  0.7538877900000001  0.1577667500000000   0.4788295500000000  0.2461122100000000  0.1577667500000000   0.0211704500000000  0.7461122099999999  0.3422332500000000   0.9788295500000000  0.2538877900000000  0.3422332500000000   0.4788295500000000  0.2461122100000000  0.8422332500000000   0.5211704500000001  0.7538877900000001  0.8422332500000000   0.9788295500000000  0.2538877900000000  0.6577667500000000   0.0211704500000000  0.7461122099999999  0.6577667500000000   0.3037930700000000  0.4208561600000000  0.0000000000000000   0.6962069300000000  0.5791438400000000  0.0000000000000000   0.8037930700000000  0.0791438400000000  0.5000000000000000   0.1962069300000000  0.9208561600000000  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     4     1     2 0.000 0.000 0.000