# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1383e505-fc58-41fc-84aa-6969d31f1800/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 Mg10Ge3(H2O9)2 / Pnnm (58) / materials id 560872](https://mdr.nims.go.jp/datasets/a5b75ba6-6cf9-449d-adc3-8de20a30cad0)

## 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>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 Ge H O   1.0     5.1804902700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.1855552199999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8926979900000003 Mg Ge H O  20   6   8  36Direct   0.5000000000000000  0.0000000000000000  0.1749122900000000   0.3375361300000000  0.1741293800000000  0.0000000000000000   0.8375361299999999  0.3258706200000000  0.5000000000000000   0.3415796700000000  0.3222017200000000  0.6763109300000000   0.0000000000000000  0.5000000000000000  0.3250877100000000   0.1624638700000000  0.6741293800000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.6604947100000000   0.6584203300000000  0.6777982800000000  0.3236890700000000   0.1584203300000000  0.8222017200000000  0.1763109300000000   0.5000000000000000  0.0000000000000000  0.8250877100000000   0.0000000000000000  0.0000000000000000  0.3395052900000000   0.1584203300000000  0.8222017200000000  0.8236890700000000   0.0000000000000000  0.5000000000000000  0.6749122900000000   0.8415796700000000  0.1777982800000000  0.8236890700000000   0.6624638700000001  0.8258706200000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.1604947100000000   0.3415796700000000  0.3222017200000000  0.3236890700000000   0.5000000000000000  0.5000000000000000  0.8395052900000000   0.8415796700000000  0.1777982800000000  0.1763109300000000   0.6584203300000000  0.6777982800000000  0.6763109300000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.4855975800000000  0.8768023100000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0144024200000000  0.3768023100000000  0.0000000000000000   0.9855975800000000  0.6231976900000000  0.0000000000000000   0.5144024200000000  0.1231976900000000  0.5000000000000000   0.4248257800000000  0.6887845200000000  0.1015577000000000   0.9248257800000000  0.8112154800000000  0.3984423000000000   0.9248257800000000  0.8112154800000000  0.6015577000000000   0.0751742200000000  0.1887845200000000  0.6015577000000000   0.5751742200000001  0.3112154800000000  0.8984423000000000   0.0751742200000000  0.1887845200000000  0.3984423000000000   0.5751742200000001  0.3112154800000000  0.1015577000000000   0.4248257800000000  0.6887845200000000  0.8984423000000000   0.6826453699999999  0.0817266300000000  0.0000000000000000   0.8254374600000001  0.5839779700000001  0.8342156300000000   0.6849453300000000  0.4138070700000000  0.0000000000000000   0.8254374600000001  0.5839779700000001  0.1657843700000000   0.5189067300000000  0.2540215600000000  0.1576379400000000   0.9810932700000000  0.7540215600000000  0.3423620600000000   0.0077050200000000  0.2522117300000000  0.0000000000000000   0.6509514599999999  0.4235947100000000  0.3494785400000000   0.4810932700000000  0.7459784400000000  0.1576379400000000   0.3254374600000000  0.9160220300000000  0.6657843700000000   0.6745625399999999  0.0839779700000000  0.6657843700000000   0.1509514600000000  0.0764052900000000  0.1505214600000000   0.3150546700000000  0.5861929299999999  0.0000000000000000   0.3254374600000000  0.9160220300000000  0.3342156300000000   0.4810932700000000  0.7459784400000000  0.8423620600000000   0.0189067300000000  0.2459784400000000  0.6576379400000000   0.3173546300000000  0.9182733700000000  0.0000000000000000   0.6509514599999999  0.4235947100000000  0.6505214600000000   0.3490485400000000  0.5764052900000001  0.6505214600000000   0.9922949800000000  0.7477882700000000  0.0000000000000000   0.4922949800000000  0.7522117300000000  0.5000000000000000   0.1849453300000000  0.0861929300000000  0.5000000000000000   0.8490485400000000  0.9235947100000000  0.8494785400000000   0.8173546300000000  0.5817266300000000  0.5000000000000000   0.8150546700000000  0.9138070700000001  0.5000000000000000   0.3490485400000000  0.5764052900000001  0.3494785400000000   0.1745625400000000  0.4160220300000000  0.1657843700000000   0.1826453700000000  0.4182733700000000  0.5000000000000000   0.0189067300000000  0.2459784400000000  0.3423620600000000   0.1509514600000000  0.0764052900000000  0.8494785400000000   0.1745625400000000  0.4160220300000000  0.8342156300000000   0.8490485400000000  0.9235947100000000  0.1505214600000000   0.9810932700000000  0.7540215600000000  0.6576379400000000   0.5189067300000000  0.2540215600000000  0.8423620600000000   0.5077050200000000  0.2477882700000000  0.5000000000000000   0.6745625399999999  0.0839779700000000  0.3342156300000000vasp-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