# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/543137bb-b319-4fcb-845a-2a248cd0f98c/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 BeH2 / Ibam (72) / materials id 768203](https://mdr.nims.go.jp/datasets/82f83b87-3f39-47e7-89ae-2981c790e7ad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  96</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 = 325.000000     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 Be H   1.0     3.8890498199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5986154199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4334542099999998 Be H  12  24Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6211661300000000  0.6681770300000001  0.5000000000000000   0.8788338700000000  0.1681770300000000  0.5000000000000000   0.1211661300000000  0.8318229699999999  0.5000000000000000   0.3788338700000000  0.3318229700000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.1211661300000000  0.1681770300000000  0.0000000000000000   0.3788338700000000  0.6681770300000001  0.0000000000000000   0.6211661300000000  0.3318229700000000  0.0000000000000000   0.8788338700000000  0.8318229699999999  0.0000000000000000   0.2515181900000000  0.9095610800000000  0.6557132299999999   0.2515181900000000  0.9095610800000000  0.3442867700000000   0.7484818100000000  0.9095610800000000  0.8442867700000000   0.2515181900000000  0.0904389200000000  0.8442867700000000   0.2481914000000000  0.1754365200000000  0.5000000000000000   0.2518086000000000  0.6754365200000000  0.5000000000000000   0.7518085999999999  0.8245634800000000  0.5000000000000000   0.7481914000000001  0.3245634800000000  0.5000000000000000   0.7484818100000000  0.9095610800000000  0.1557132300000000   0.2515181900000000  0.0904389200000000  0.1557132300000000   0.7484818100000000  0.0904389200000000  0.6557132299999999   0.7484818100000000  0.0904389200000000  0.3442867700000000   0.7515181900000000  0.4095610800000000  0.1557132300000000   0.7515181900000000  0.4095610800000000  0.8442867700000000   0.2484818100000000  0.4095610800000000  0.3442867700000000   0.7515181900000000  0.5904389200000000  0.3442867700000000   0.7481914000000001  0.6754365200000000  0.0000000000000000   0.7518085999999999  0.1754365200000000  0.0000000000000000   0.2518086000000000  0.3245634800000000  0.0000000000000000   0.2481914000000000  0.8245634800000000  0.0000000000000000   0.2484818100000000  0.4095610800000000  0.6557132299999999   0.7515181900000000  0.5904389200000000  0.6557132299999999   0.2484818100000000  0.5904389200000000  0.1557132300000000   0.2484818100000000  0.5904389200000000  0.8442867700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 325.000000     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     2     3 0.000 0.000 0.000