# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f1a4d1fc-abe9-4b0b-bbb4-b0e24d811ced/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 SrMg2FeH8 / P-3m1 (164) / materials id 643004](https://mdr.nims.go.jp/datasets/f2890594-44f6-4940-beec-da237dff7785)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   8</c><c>Fe</c><c>     55.84700000</c><c>     14.00000000</c><c>  PAW_PBE Fe_pv 02Aug2007               </c></rc>    <rc><c>  64</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sr Mg Fe H   1.0     4.4417833099999999    0.0000000000000000    0.0000000000000000    -2.2208916500000000    3.8466971800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4732561999999998 Sr Mg Fe H   1   2   1   8Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8762812700000000   0.3333333300000000  0.6666666700000000  0.1237187300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8387607200000000  0.1612392800000000  0.1458945300000000   0.3224785700000000  0.1612392800000000  0.1458945300000000   0.8387607200000000  0.6775214300000000  0.1458945300000000   0.1612392800000000  0.8387607200000000  0.8541054700000000   0.6775214300000000  0.8387607200000000  0.8541054700000000   0.1612392800000000  0.3224785700000000  0.8541054700000000   0.6666666700000000  0.3333333300000000  0.5799385699999999   0.3333333300000000  0.6666666700000000  0.4200614300000000vasp-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     5     5     3 0.000 0.000 0.000