# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4bd25eef-a8f6-4725-86c0-d6e2b171b5bd/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 Mg(B6C)2 / Imma (74) / materials id 568803](https://mdr.nims.go.jp/datasets/20eeca7d-e7ee-4ed4-bc41-7b8dc14d7c45)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  96</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 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 Mg B C   1.0     5.5902304400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7742826699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9107113900000003 Mg B C   4  48   8Direct   0.5000000000000000  0.2500000000000000  0.3597232900000000   0.5000000000000000  0.7500000000000000  0.6402767100000000   0.0000000000000000  0.7500000000000000  0.8597232900000000   0.0000000000000000  0.2500000000000000  0.1402767100000000   0.2613005900000000  0.9148648699999999  0.4477835800000000   0.0000000000000000  0.0937792400000000  0.6819521500000000   0.3384140600000000  0.0640580000000000  0.1603592000000000   0.7386994099999999  0.4148648700000000  0.5522164199999999   0.2613005900000000  0.0851351300000000  0.5522164199999999   0.2613005900000000  0.5851351300000001  0.4477835800000000   0.8384140600000000  0.9359420000000001  0.6603592000000000   0.0000000000000000  0.9062207600000000  0.3180478500000000   0.7386994099999999  0.0851351300000000  0.5522164199999999   0.0000000000000000  0.1666911100000000  0.4797512400000000   0.1615859400000000  0.0640580000000000  0.3396408000000000   0.0000000000000000  0.6666911099999999  0.5202487600000000   0.7386994099999999  0.5851351300000001  0.4477835800000000   0.5000000000000000  0.0937792400000000  0.8180478500000000   0.8384140600000000  0.0640580000000000  0.3396408000000000   0.7386994099999999  0.9148648699999999  0.4477835800000000   0.1615859400000000  0.9359420000000001  0.6603592000000000   0.6615859399999999  0.0640580000000000  0.1603592000000000   0.3384140600000000  0.9359420000000001  0.8396408000000000   0.5000000000000000  0.9062207600000000  0.1819521500000000   0.0000000000000000  0.8333088900000000  0.5202487600000000   0.6615859399999999  0.9359420000000001  0.8396408000000000   0.0000000000000000  0.3333088900000000  0.4797512400000000   0.2613005900000000  0.4148648700000000  0.5522164199999999   0.7613005900000001  0.4148648700000000  0.9477835800000000   0.5000000000000000  0.5937792399999999  0.1819521500000000   0.8384140600000000  0.5640579999999999  0.6603592000000000   0.2386994100000000  0.9148648699999999  0.0522164200000000   0.7613005900000001  0.5851351300000001  0.0522164200000000   0.7613005900000001  0.0851351300000000  0.9477835800000000   0.3384140600000000  0.4359420000000000  0.1603592000000000   0.5000000000000000  0.4062207600000000  0.8180478500000000   0.2386994100000000  0.5851351300000001  0.0522164200000000   0.5000000000000000  0.6666911099999999  0.9797512400000000   0.6615859399999999  0.5640579999999999  0.8396408000000000   0.5000000000000000  0.1666911100000000  0.0202487600000000   0.2386994100000000  0.0851351300000000  0.9477835800000000   0.0000000000000000  0.5937792399999999  0.3180478500000000   0.3384140600000000  0.5640579999999999  0.8396408000000000   0.2386994100000000  0.4148648700000000  0.9477835800000000   0.6615859399999999  0.4359420000000000  0.1603592000000000   0.1615859400000000  0.5640579999999999  0.6603592000000000   0.8384140600000000  0.4359420000000000  0.3396408000000000   0.0000000000000000  0.4062207600000000  0.6819521500000000   0.5000000000000000  0.3333088900000000  0.0202487600000000   0.1615859400000000  0.4359420000000000  0.3396408000000000   0.5000000000000000  0.8333088900000000  0.9797512400000000   0.7613005900000001  0.9148648699999999  0.0522164200000000   0.5000000000000000  0.6632332000000001  0.3708581500000000   0.5000000000000000  0.1632332000000000  0.6291418500000000   0.5000000000000000  0.8367668000000000  0.3708581500000000   0.5000000000000000  0.3367668000000000  0.6291418500000000   0.0000000000000000  0.1632332000000000  0.8708581500000000   0.0000000000000000  0.6632332000000001  0.1291418500000000   0.0000000000000000  0.3367668000000000  0.8708581500000000   0.0000000000000000  0.8367668000000000  0.1291418500000000vasp-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     4     2     3 0.000 0.000 0.000