# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/48060aec-262e-480c-ae9d-9f9271b53688/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 Na3H7Os / P4_2/mnm (136) / materials id 867943](https://mdr.nims.go.jp/datasets/c590d2a9-cac0-4c95-9600-13d640c818ac)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  56</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>Os</c><c>    190.20000000</c><c>     14.00000000</c><c>  PAW_PBE Os_pv 20Jan2003               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 H Os   1.0     9.4258010100000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4258010100000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1608137699999999 Na H Os  12  28   4Direct   0.9685822400000000  0.6972920899999999  0.5000000000000000   0.0314177600000000  0.3027079100000000  0.5000000000000000   0.5314177600000001  0.1972920900000000  0.0000000000000000   0.4685822400000000  0.8027079100000000  0.0000000000000000   0.6972920899999999  0.9685822400000000  0.5000000000000000   0.3027079100000000  0.0314177600000000  0.5000000000000000   0.1972920900000000  0.5314177600000001  0.0000000000000000   0.8027079100000000  0.4685822400000000  0.0000000000000000   0.3828805000000000  0.3828805000000000  0.5000000000000000   0.6171195000000000  0.6171195000000000  0.5000000000000000   0.1171195000000000  0.8828805000000000  0.0000000000000000   0.8828805000000000  0.1171195000000000  0.0000000000000000   0.3986229200000000  0.6013770800000000  0.7022356400000000   0.6013770800000000  0.3986229200000000  0.7022356400000000   0.1013770800000000  0.1013770800000000  0.2022356400000000   0.8986229200000000  0.8986229200000000  0.2022356400000000   0.6013770800000000  0.3986229200000000  0.2977643600000000   0.3986229200000000  0.6013770800000000  0.2977643600000000   0.8986229200000000  0.8986229200000000  0.7977643600000000   0.1013770800000000  0.1013770800000000  0.7977643600000000   0.2596208500000000  0.7403791500000000  0.1964476800000000   0.7403791500000000  0.2596208500000000  0.1964476800000000   0.2403791500000000  0.2403791500000000  0.6964476800000000   0.7596208500000000  0.7596208500000000  0.6964476800000000   0.7403791500000000  0.2596208500000000  0.8035523200000000   0.2596208500000000  0.7403791500000000  0.8035523200000000   0.7596208500000000  0.7596208500000000  0.3035523200000000   0.2403791500000000  0.2403791500000000  0.3035523200000000   0.1762536500000000  0.5651191099999999  0.5000000000000000   0.8237463500000000  0.4348808900000000  0.5000000000000000   0.3237463500000000  0.0651191100000000  0.0000000000000000   0.6762536500000000  0.9348808900000000  0.0000000000000000   0.5651191099999999  0.1762536500000000  0.5000000000000000   0.4348808900000000  0.8237463500000000  0.5000000000000000   0.0651191100000000  0.3237463500000000  0.0000000000000000   0.9348808900000000  0.6762536500000000  0.0000000000000000   0.1739398500000000  0.8260601500000000  0.5000000000000000   0.8260601500000000  0.1739398500000000  0.5000000000000000   0.3260601500000000  0.3260601500000000  0.0000000000000000   0.6739398500000000  0.6739398500000000  0.0000000000000000   0.2995795500000000  0.7004204500000000  0.5000000000000000   0.7004204500000000  0.2995795500000000  0.5000000000000000   0.2004204500000000  0.2004204500000000  0.0000000000000000   0.7995795500000000  0.7995795500000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     2     2     4 0.000 0.000 0.000