# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4c392416-6579-4091-9cf9-d1817bbc5dfe/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 626725](https://mdr.nims.go.jp/datasets/c015dbb5-e6ea-4dfa-b97b-3038f934829c)

## 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     6.7031914500000003    0.0000000000000000   -0.0460365000000000     0.0000000000000000    7.7615518400000001    0.0000000000000000    -5.8489537499999997    0.0000000000000000    9.2809577500000007 Ba H O   8  16  16Direct   0.6412954600000000  0.1477319300000000  0.8947244000000000   0.6412954600000000  0.3522680700000000  0.3947244000000000   0.3587045400000000  0.8522680700000000  0.1052756000000000   0.3587045400000000  0.6477319300000000  0.6052756000000000   0.0357441400000000  0.0500967000000000  0.3167081200000000   0.0357441400000000  0.4499033000000000  0.8167081200000000   0.9642558600000000  0.9499033000000000  0.6832918800000001   0.9642558600000000  0.5500967000000000  0.1832918800000000   0.4327776300000000  0.0484511000000000  0.6191789500000000   0.4327776300000000  0.4515489000000000  0.1191789500000000   0.5672223700000000  0.9515489000000000  0.3808210500000000   0.5672223700000000  0.5484511000000001  0.8808210500000000   0.8047256400000000  0.8507958100000000  0.0171776400000000   0.8047256400000000  0.6492041900000001  0.5171776400000000   0.1952743600000000  0.1492041900000000  0.9828223600000000   0.1952743600000000  0.3507958100000000  0.4828223600000000   0.8165716199999999  0.7180656999999999  0.8824297800000001   0.8165716199999999  0.7819343000000000  0.3824297800000000   0.1834283800000000  0.2819343000000000  0.1175702200000000   0.1834283800000000  0.2180657000000000  0.6175702199999999   0.4711232800000000  0.7366952200000000  0.4135443400000000   0.4711232800000000  0.7633047800000000  0.9135443400000000   0.5288767200000000  0.2633047800000000  0.5864556599999999   0.5288767200000000  0.2366952200000000  0.0864556600000000   0.2953510900000000  0.9994058400000000  0.6190939500000000   0.2953510900000000  0.5005941600000000  0.1190939500000000   0.7046489100000000  0.0005941600000000  0.3809060500000000   0.7046489100000000  0.4994058400000000  0.8809060500000000   0.7335266499999999  0.8611956500000000  0.0780940400000000   0.7335266499999999  0.6388043500000000  0.5780940400000000   0.2664733500000000  0.1388043500000000  0.9219059600000000   0.2664733500000000  0.3611956500000000  0.4219059600000000   0.8856204500000000  0.8355505100000000  0.8957118300000000   0.8856204500000000  0.6644494900000000  0.3957118300000000   0.1143795500000000  0.1644494900000000  0.1042881700000000   0.1143795500000000  0.3355505100000000  0.6042881700000000   0.3231976500000000  0.7998392100000000  0.3438931900000000   0.3231976500000000  0.7001607900000000  0.8438931900000000   0.6768023500000000  0.2001607900000000  0.6561068100000000   0.6768023500000000  0.2998392100000000  0.1561068100000000vasp-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