# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/844e6045-870c-403b-9cda-5c05401968a0/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 Na2MgH8(SO6)2 / P2_1/c (14) / materials id 559135](https://mdr.nims.go.jp/datasets/571a2fba-8222-4720-9d9e-a23182c30404)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </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>   8</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</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 Na Mg H S O   1.0     5.4425148099999996    0.0000000000000000    0.0017094000000000     0.0000000000000000    8.2751800099999997    0.0000000000000000    -1.9626588500000000    0.0000000000000000   10.8837454900000008 Na Mg H S O   4   2  16   4  24Direct   0.8844711600000000  0.5765952700000000  0.1365423000000000   0.8844711600000000  0.9234047300000000  0.6365423000000000   0.1155288400000000  0.0765952700000000  0.3634577000000000   0.1155288400000000  0.4234047300000000  0.8634577000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7632476500000001  0.5563291800000000  0.6839455600000000   0.7575070900000000  0.2273691700000000  0.4936061400000000   0.7767350700000000  0.1367533400000000  0.1577385000000000   0.7575070900000000  0.2726308300000000  0.9936061400000000   0.2232649300000000  0.6367533400000001  0.3422615000000000   0.6638539700000000  0.2991284800000000  0.3627993600000000   0.2367523500000000  0.4436708200000000  0.3160544400000000   0.2367523500000000  0.0563291800000000  0.8160544400000000   0.2424929100000000  0.7726308300000000  0.5063938600000000   0.7632476500000001  0.9436708200000000  0.1839455600000000   0.6638539700000000  0.2008715200000000  0.8627993600000000   0.3361460300000000  0.7991284800000000  0.1372006400000000   0.3361460300000000  0.7008715200000000  0.6372006400000000   0.2424929100000000  0.7273691700000000  0.0063938600000000   0.7767350700000000  0.3632466600000000  0.6577385000000000   0.2232649300000000  0.8632466599999999  0.8422615000000000   0.6160587799999999  0.7913236700000000  0.3629022100000000   0.3839412200000000  0.2086763300000000  0.6370977900000000   0.6160587799999999  0.7086763300000001  0.8629022100000000   0.3839412200000000  0.2913236700000000  0.1370977900000000   0.7720958300000000  0.5750026100000001  0.9200943800000000   0.3463562700000000  0.8219015300000000  0.3694462300000000   0.1255662200000000  0.5333383300000001  0.3361356500000000   0.2279041700000000  0.0750026100000000  0.5799056200000000   0.8744337799999999  0.0333383300000000  0.1638643500000000   0.6333259600000001  0.7791824300000000  0.2288215700000000   0.3666740400000000  0.2208175700000000  0.7711784300000000   0.6536437300000000  0.3219015300000000  0.1305537700000000   0.6536437300000000  0.1780984700000000  0.6305537700000000   0.3666740400000000  0.2791824300000000  0.2711784300000000   0.1255662200000000  0.9666616700000000  0.8361356500000000   0.3463562700000000  0.6780984700000000  0.8694462300000000   0.2279041700000000  0.4249973900000000  0.0799056200000000   0.7720958300000000  0.9249973900000000  0.4200943800000000   0.3112693500000000  0.1361415200000000  0.0750347200000000   0.8744337799999999  0.4666616700000000  0.6638643500000000   0.8178326400000000  0.2886445600000000  0.4267247500000000   0.6333259600000001  0.7208175700000000  0.7288215700000000   0.1821673600000000  0.7886445600000000  0.0732752500000000   0.1821673600000000  0.7113554400000000  0.5732752500000000   0.3112693500000000  0.3638584800000000  0.5750347200000000   0.6887306500000000  0.6361415200000000  0.4249652800000000   0.6887306500000000  0.8638584800000000  0.9249652800000000   0.8178326400000000  0.2113554400000000  0.9267247500000000vasp-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     2     2 0.000 0.000 0.000