# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9b641dc2-c86d-42ca-a884-392b66e42a90/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 Ca(HO)2 / P2_1/c (14) / materials id 643392](https://mdr.nims.go.jp/datasets/cfdc3a93-ef93-459e-88b2-6f93a3c0e16b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ca H O   1.0     5.3797104300000003    0.0000000000000000   -0.0829157200000000     0.0000000000000000    5.9959036499999998    0.0000000000000000    -1.5014631500000000    0.0000000000000000    5.7339800600000004 Ca H O   4   8   8Direct   0.1838247400000000  0.4286419100000000  0.3142779100000000   0.8161752600000001  0.9286419100000000  0.1857220900000000   0.8161752600000001  0.5713580899999999  0.6857220900000001   0.1838247400000000  0.0713580900000000  0.8142779099999999   0.3711121500000000  0.9940469600000000  0.3017251800000000   0.6288878500000000  0.4940469600000000  0.1982748200000000   0.6288878500000000  0.0059530400000000  0.6982748200000000   0.3711121500000000  0.5059530400000001  0.8017251800000000   0.2851762600000000  0.7165991800000000  0.0851890500000000   0.7148237399999999  0.2165991800000000  0.4148109500000000   0.7148237399999999  0.2834008200000000  0.9148109500000000   0.2851762600000000  0.7834008200000000  0.5851890500000000   0.4302625500000000  0.1229493400000000  0.2278666000000000   0.5697374500000000  0.6229493400000000  0.2721334000000000   0.5697374500000000  0.8770506600000000  0.7721334000000000   0.4302625500000000  0.3770506600000000  0.7278666000000000   0.0969378000000000  0.7394071000000000  0.0071792300000000   0.9030622000000000  0.2394071000000000  0.4928207700000000   0.9030622000000000  0.2605929000000000  0.9928207700000000   0.0969378000000000  0.7605929000000000  0.5071792300000000vasp-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     4     3     3 0.000 0.000 0.000