# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/575013a3-1ef6-4cdb-a947-4e2304690a68/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 Ca4MgB4H6(CO9)2 / C2/m (12) / materials id 697563](https://mdr.nims.go.jp/datasets/8b369f5b-2c87-48d6-9c77-cbe14854cde7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>   4</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  72</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 = 525.107700     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 Mg B H C O   1.0    17.3579072900000000    0.0000000000000000    0.0597935400000000     0.0000000000000000    8.5506522300000007    0.0000000000000000    -0.8948441100000000    0.0000000000000000    4.3690073500000004 Ca Mg B H C O   8   2   8  12   4  36Direct   0.8433615000000000  0.2319276800000000  0.8543535900000000   0.8433615000000000  0.7680723200000000  0.8543535900000000   0.6566385000000000  0.2680723200000000  0.1456464100000000   0.6566385000000000  0.7319276800000001  0.1456464100000000   0.3433615000000000  0.7319276800000001  0.8543535900000000   0.3433615000000000  0.2680723200000000  0.8543535900000000   0.1566385000000000  0.7680723200000000  0.1456464100000000   0.1566385000000000  0.2319276800000000  0.1456464100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.7282340800000000  0.5000000000000000   0.5000000000000000  0.2717659200000000  0.5000000000000000   0.9007620100000000  0.0000000000000000  0.3849226400000000   0.5992379900000000  0.5000000000000000  0.6150773600000000   0.0000000000000000  0.2282340800000000  0.5000000000000000   0.0000000000000000  0.7717659200000000  0.5000000000000000   0.4007620100000000  0.5000000000000000  0.3849226400000000   0.0992379900000000  0.0000000000000000  0.6150773600000000   0.9926001300000000  0.3968003900000000  0.7913587700000000   0.9926001300000000  0.6031996100000000  0.7913587700000000   0.5073998700000000  0.1031996100000000  0.2086412300000000   0.5073998700000000  0.8968003900000000  0.2086412300000000   0.7814245800000000  0.0000000000000000  0.3193411400000000   0.7185754200000001  0.5000000000000000  0.6806588600000000   0.4926001300000000  0.8968003900000000  0.7913587700000000   0.4926001300000000  0.1031996100000000  0.7913587700000000   0.0073998700000000  0.6031996100000000  0.2086412300000000   0.0073998700000000  0.3968003900000000  0.2086412300000000   0.2814245800000000  0.5000000000000000  0.3193411400000000   0.2185754200000000  0.0000000000000000  0.6806588600000000   0.6917145600000000  0.0000000000000000  0.7476594900000000   0.8082854400000000  0.5000000000000000  0.2523405100000000   0.1917145600000000  0.5000000000000000  0.7476594900000000   0.3082854400000000  0.0000000000000000  0.2523405100000000   0.8971668800000000  0.0000000000000000  0.6971405800000000   0.6028331200000000  0.5000000000000000  0.3028594200000000   0.9429083800000000  0.1379573400000000  0.2807864000000000   0.9429083800000000  0.8620426600000000  0.2807864000000000   0.5570916200000000  0.3620426600000000  0.7192136000000000   0.5570916200000000  0.6379573400000000  0.7192136000000000   0.9542024400000000  0.3261344900000000  0.6741880200000000   0.9542024400000000  0.6738655099999999  0.6741880200000000   0.5457975600000000  0.1738655100000000  0.3258119800000000   0.5457975600000000  0.8261344900000001  0.3258119800000000   0.7859283400000000  0.3674636300000000  0.3513410600000000   0.7859283400000000  0.6325363700000000  0.3513410600000000   0.7140716600000000  0.1325363700000000  0.6486589400000000   0.7140716600000000  0.8674636300000000  0.6486589400000000   0.8200742800000000  0.0000000000000000  0.1848199400000000   0.6799257200000000  0.5000000000000000  0.8151800600000000   0.6494736800000001  0.0000000000000000  0.9560228500000000   0.8505263199999999  0.5000000000000000  0.0439771500000000   0.3971668800000000  0.5000000000000000  0.6971405800000000   0.1028331200000000  0.0000000000000000  0.3028594200000000   0.4429083800000000  0.6379573400000000  0.2807864000000000   0.4429083800000000  0.3620426600000000  0.2807864000000000   0.0570916200000000  0.8620426600000000  0.7192136000000000   0.0570916200000000  0.1379573400000000  0.7192136000000000   0.4542024400000000  0.8261344900000001  0.6741880200000000   0.4542024400000000  0.1738655100000000  0.6741880200000000   0.0457975600000000  0.6738655099999999  0.3258119800000000   0.0457975600000000  0.3261344900000000  0.3258119800000000   0.2859283400000000  0.8674636300000000  0.3513410600000000   0.2859283400000000  0.1325363700000000  0.3513410600000000   0.2140716600000000  0.6325363700000000  0.6486589400000000   0.2140716600000000  0.3674636300000000  0.6486589400000000   0.3200742800000000  0.5000000000000000  0.1848199400000000   0.1799257200000000  0.0000000000000000  0.8151800600000000   0.1494736800000000  0.5000000000000000  0.9560228500000000   0.3505263200000000  0.0000000000000000  0.0439771500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     1     2     5 0.000 0.000 0.000