# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/67d80ce7-0165-4369-9188-139fac9e3b94/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 LaMg2H7 / P4_12_12 (92) / materials id 703316](https://mdr.nims.go.jp/datasets/1d1e1185-3065-49f9-addb-1163a9de596f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  28</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 La Mg H   1.0     6.2834937999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.2834937999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4294974099999997 La Mg H   4   8  28Direct   0.2729524400000000  0.7270475599999999  0.7500000000000000   0.7270475599999999  0.2729524400000000  0.2500000000000000   0.2270475600000000  0.2270475600000000  0.5000000000000000   0.7729524400000000  0.7729524400000000  0.0000000000000000   0.0226790800000000  0.7370848100000000  0.4010493800000000   0.9773209200000000  0.2629151900000000  0.9010493800000000   0.2370848100000000  0.4773209200000000  0.1510493800000000   0.7629151900000000  0.5226790800000001  0.6510493800000000   0.2629151900000000  0.9773209200000000  0.0989506200000000   0.7370848100000000  0.0226790800000000  0.5989506200000000   0.4773209200000000  0.2370848100000000  0.8489506200000000   0.5226790800000001  0.7629151900000000  0.3489506200000000   0.0338301400000000  0.9576887700000000  0.6197528400000001   0.9661698600000000  0.0423112300000000  0.1197528400000000   0.4576887700000000  0.4661698600000000  0.3697528400000000   0.5423112299999999  0.5338301400000001  0.8697528400000000   0.0423112300000000  0.9661698600000000  0.8802471600000000   0.9576887700000000  0.0338301400000000  0.3802471600000000   0.4661698600000000  0.4576887700000000  0.6302471599999999   0.5338301400000001  0.5423112299999999  0.1302471600000000   0.0705738300000000  0.5600680900000000  0.5733135499999999   0.9294261699999999  0.4399319100000000  0.0733135500000000   0.0600680900000000  0.4294261700000000  0.3233135500000000   0.9399319100000000  0.5705738300000001  0.8233135499999999   0.4399319100000000  0.9294261699999999  0.9266864500000001   0.5600680900000000  0.0705738300000000  0.4266864500000000   0.4294261700000000  0.0600680900000000  0.6766864500000001   0.5705738300000001  0.9399319100000000  0.1766864500000000   0.3029744300000000  0.8391810900000000  0.4978043800000000   0.6970255700000000  0.1608189100000000  0.9978043800000000   0.3391810900000000  0.1970255700000000  0.2478043800000000   0.6608189099999999  0.8029744300000000  0.7478043800000000   0.1608189100000000  0.6970255700000000  0.0021956200000000   0.8391810900000000  0.3029744300000000  0.5021956200000000   0.1970255700000000  0.3391810900000000  0.7521956200000000   0.8029744300000000  0.6608189099999999  0.2521956200000000   0.7622180100000000  0.2377819900000000  0.7500000000000000   0.2377819900000000  0.7622180100000000  0.2500000000000000   0.7377819900000000  0.7377819900000000  0.5000000000000000   0.2622180100000000  0.2622180100000000  0.0000000000000000vasp-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