# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/42f667a0-b332-45de-99db-d3f1cb43f530/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 Ba(HO)2 / P2_1/c (14) / materials id 626994](https://mdr.nims.go.jp/datasets/dbde7f5b-60ca-4914-83bf-5ebe70b91fca)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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>  32</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 = 520.000000     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 Ba H O   1.0     6.9343305800000001    0.0000000000000000   -0.1804069200000000     0.0000000000000000    7.9354678400000003    0.0000000000000000    -5.6938158999999997    0.0000000000000000    8.9831060399999991 Ba H O   8  16  16Direct   0.1394274300000000  0.1263282600000000  0.3964855100000000   0.1394274300000000  0.3736717400000000  0.8964855100000000   0.8605725700000000  0.8736717400000000  0.6035144900000000   0.8605725700000000  0.6263282600000000  0.1035144900000000   0.5852151000000000  0.0284242800000000  0.8330684100000000   0.5852151000000000  0.4715757200000000  0.3330684100000000   0.4147849000000000  0.9715757200000000  0.1669315900000000   0.4147849000000000  0.5284242800000001  0.6669315900000000   0.8060365200000000  0.9003035400000000  0.2103134600000000   0.8060365200000000  0.5996964600000000  0.7103134600000001   0.1939634800000000  0.0996964600000000  0.7896865399999999   0.1939634800000000  0.4003035400000000  0.2896865400000000   0.3069958900000000  0.8381657499999999  0.5232624500000000   0.3069958900000000  0.6618342500000001  0.0232624500000000   0.6930041100000000  0.1618342500000000  0.4767375500000000   0.6930041100000000  0.3381657500000000  0.9767375500000000   0.3217326800000000  0.7233633400000000  0.3731573900000000   0.3217326800000000  0.7766366600000000  0.8731573900000000   0.6782673200000000  0.2766366600000000  0.6268426100000000   0.6782673200000000  0.2233633400000000  0.1268426100000000   0.9667358200000000  0.7331313300000000  0.9096643500000000   0.9667358200000000  0.7668686700000000  0.4096643500000000   0.0332641800000000  0.2668686700000000  0.0903356500000000   0.0332641800000000  0.2331313300000000  0.5903356500000000   0.7895284800000000  0.9800773100000000  0.1314533300000000   0.7895284800000000  0.5199226900000000  0.6314533300000000   0.2104715200000000  0.0199226900000000  0.8685466700000000   0.2104715200000000  0.4800773100000000  0.3685466700000000   0.2350024200000000  0.8462139000000000  0.5837023100000001   0.2350024200000000  0.6537861000000000  0.0837023100000000   0.7649975800000000  0.1537861000000000  0.4162976900000000   0.7649975800000000  0.3462139000000000  0.9162976899999999   0.3856153700000000  0.8388903300000000  0.3990326200000000   0.3856153700000000  0.6611096700000000  0.8990326200000001   0.6143846300000000  0.1611096700000000  0.6009673799999999   0.6143846300000000  0.3388903300000000  0.1009673800000000   0.8001544500000000  0.7484115499999999  0.8258902500000000   0.8001544500000000  0.7515884500000000  0.3258902500000000   0.1998455500000000  0.2515884500000000  0.1741097500000000   0.1998455500000000  0.2484115500000000  0.6741097500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     2     2 0.000 0.000 0.000