# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c5bddf51-4f66-47b4-b6cc-c9f552ab7ffa/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 CaB2(H6O5)2 / P2/c (13) / materials id 554736](https://mdr.nims.go.jp/datasets/3761b8e4-228a-48a7-95c5-f6826062fd25)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  40</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 Ca B H O   1.0     7.7846695300000004    0.0000000000000000    0.0110961800000000     0.0000000000000000    6.4145765299999997    0.0000000000000000    -1.9154333699999999    0.0000000000000000    7.5419612400000000 Ca B H O   2   4  24  20Direct   0.0000000000000000  0.0318939800000000  0.2500000000000000   0.0000000000000000  0.9681060200000000  0.7500000000000000   0.1892555200000000  0.7213843900000000  0.0703213000000000   0.8107444800000000  0.2786156100000000  0.9296787000000000   0.8107444800000000  0.7213843900000000  0.4296787000000000   0.1892555200000000  0.2786156100000000  0.5703213000000000   0.6392519000000000  0.3272394100000000  0.4249995500000000   0.6255765300000000  0.0787683400000000  0.3981727700000000   0.3744234700000000  0.0787683400000000  0.1018272300000000   0.3744234700000000  0.9212316600000000  0.6018272300000000   0.3607481000000000  0.6727605900000000  0.5750004500000000   0.6318066200000000  0.7709272000000000  0.5832137800000000   0.6586998300000000  0.8381275100000000  0.1828468100000000   0.3607481000000000  0.3272394100000000  0.0750004500000000   0.6255765300000000  0.9212316600000000  0.8981727700000000   0.2236971800000000  0.5427284000000000  0.7518103899999999   0.3681933800000000  0.7709272000000000  0.9167862200000000   0.3413001700000000  0.1618724900000000  0.8171531900000000   0.6586998300000000  0.1618724900000000  0.6828468100000000   0.9141269500000000  0.6541977700000000  0.9825827800000000   0.3681933800000000  0.2290728000000000  0.4167862200000000   0.7763028199999999  0.5427284000000000  0.7481896100000001   0.3413001700000000  0.8381275100000000  0.3171531900000000   0.7763028199999999  0.4572716000000000  0.2481896100000000   0.0858730500000000  0.3458022300000000  0.0174172200000000   0.6318066200000000  0.2290728000000000  0.0832137800000000   0.9141269500000000  0.3458022300000000  0.4825827800000000   0.2236971800000000  0.4572716000000000  0.2518103900000000   0.6392519000000000  0.6727605900000000  0.9249995500000000   0.0858730500000000  0.6541977700000000  0.5174172200000000   0.2366490600000000  0.2571019400000000  0.3989464400000000   0.0032494000000000  0.2280118200000000  0.9661311000000000   0.5813163200000000  0.8013685300000000  0.9602277500000000   0.2366490600000000  0.7428980600000000  0.8989464400000000   0.9967506000000000  0.2280118200000000  0.5338689000000000   0.7633509400000000  0.2571019400000000  0.1010535600000000   0.2308325700000000  0.5064934600000000  0.1312976500000000   0.0032494000000000  0.7719881800000000  0.4661311000000000   0.2771376500000000  0.8840495300000000  0.1947177700000000   0.7691674300000000  0.4935065400000000  0.8687023500000000   0.4186836800000000  0.8013685300000000  0.5397722500000000   0.4186836800000000  0.1986314700000000  0.0397722500000000   0.7228623500000000  0.8840495300000000  0.3052822300000000   0.2771376500000000  0.1159504700000000  0.6947177700000000   0.7691674300000000  0.5064934600000000  0.3687023500000000   0.2308325700000000  0.4935065400000000  0.6312976500000000   0.5813163200000000  0.1986314700000000  0.4602277500000000   0.7633509400000000  0.7428980600000000  0.6010535600000000   0.7228623500000000  0.1159504700000000  0.8052822300000000   0.9967506000000000  0.7719881800000000  0.0338689000000000vasp-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     3     3 0.000 0.000 0.000