# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7bcdbf0e-1a7b-4d86-b8cf-197293437f57/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(BH4)2 / P4_2 (77) / materials id 984766](https://mdr.nims.go.jp/datasets/147ff2b1-8956-423c-a94d-5091fe49b552)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     5 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>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 = 414.198200     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 B H   1.0     6.5121657500000003    0.0000000100000000    0.0000000000000000    -0.0000000100000000    6.5121657500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.2884717999999999 Ca B H   2   4  16Direct   0.0000000000000000  0.5000000000000000  0.0224858300000000   0.5000000000000000  0.0000000000000000  0.5224858299999999   0.3121018300000000  0.2291214100000000  0.0225568100000000   0.6878981700000000  0.7708785900000000  0.0225568100000000   0.7708785900000000  0.3121018300000000  0.5225568100000000   0.2291214100000000  0.6878981700000000  0.5225568100000000   0.4875510300000000  0.1620188200000000  0.0225615600000000   0.5124489700000000  0.8379811800000000  0.0225615600000000   0.3370446500000000  0.4153916200000000  0.0229859100000000   0.6629553500000001  0.5846083799999999  0.0229859100000000   0.2153242200000000  0.1726257000000000  0.2548072800000000   0.7846757799999999  0.8273743000000000  0.2548072800000000   0.8269158200000000  0.2155464800000000  0.2898470200000000   0.1730841800000000  0.7844535200000000  0.2898470200000000   0.8379811800000000  0.4875510300000000  0.5225615600000000   0.1620188200000000  0.5124489700000000  0.5225615600000000   0.5846083799999999  0.3370446500000000  0.5229859100000001   0.4153916200000000  0.6629553500000001  0.5229859100000001   0.8273743000000000  0.2153242200000000  0.7548072800000000   0.1726257000000000  0.7846757799999999  0.7548072800000000   0.2155464800000000  0.1730841800000000  0.7898470200000001   0.7844535200000000  0.8269158200000000  0.7898470200000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     5 0.000 0.000 0.000