# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f71658ac-5d8f-460f-8ca4-1e5c11cd2c47/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 Mg2B24C / P-4n2 (118) / materials id 568556](https://mdr.nims.go.jp/datasets/65b35cb7-468c-4584-9be5-4fa60cbfd272)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>   4</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     8.9315065899999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9315065899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0641160500000000 Mg B C   4  48   2Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.8059297200000000  0.5987441400000000  0.0832887900000000   0.0773859500000000  0.7589891000000000  0.9155090500000000   0.3712813900000000  0.6153097800000000  0.8762428000000000   0.7345657400000001  0.7516577200000000  0.9152069200000000   0.7654342600000000  0.2516577200000000  0.4152069200000000   0.1940702800000000  0.4012558600000000  0.0832887900000000   0.7516577200000000  0.2654342600000000  0.0847930800000000   0.4066988500000000  0.7303510600000001  0.5875831300000001   0.7589891000000000  0.9226140500000000  0.0844909500000000   0.9210032000000000  0.3261016200000000  0.5987435900000000   0.9226140500000000  0.2410109000000000  0.9155090500000000   0.2303510600000000  0.9066988499999999  0.9124168700000000   0.2483422800000000  0.7345657400000001  0.0847930800000000   0.6287186100000000  0.3846902200000000  0.8762428000000000   0.2410109000000000  0.0773859500000000  0.0844909500000000   0.7410109000000000  0.4226140500000000  0.5844909500000000   0.3059297200000000  0.9012558600000000  0.5832887900000000   0.2516577200000000  0.2345657400000000  0.5847930800000001   0.1287186100000000  0.1153097800000000  0.3762428000000000   0.4012558600000000  0.8059297200000000  0.9167112100000000   0.6153097800000000  0.6287186100000000  0.1237572000000000   0.9066988499999999  0.7696489399999999  0.0875831300000000   0.2345657400000000  0.7483422800000000  0.4152069200000000   0.5773859500000000  0.7410109000000000  0.4155090500000000   0.7696489399999999  0.0933011500000000  0.9124168700000000   0.4226140500000000  0.2589891000000000  0.4155090500000000   0.2696489400000000  0.4066988500000000  0.4124168700000000   0.2654342600000000  0.2483422800000000  0.9152069200000000   0.8712813900000000  0.8846902200000000  0.3762428000000000   0.1738983800000000  0.5789968000000000  0.9012564100000000   0.8261016200000000  0.4210032000000000  0.9012564100000000   0.9012558600000000  0.6940702800000000  0.4167112100000000   0.2589891000000000  0.5773859500000000  0.5844909500000000   0.1153097800000000  0.8712813900000000  0.6237572000000000   0.0987441400000000  0.3059297200000000  0.4167112100000000   0.7303510600000001  0.5933011500000001  0.4124168700000000   0.3261016200000000  0.0789968000000000  0.4012564100000000   0.3846902200000000  0.3712813900000000  0.1237572000000000   0.6738983800000000  0.9210032000000000  0.4012564100000000   0.5933011500000001  0.2696489400000000  0.5875831300000001   0.6940702800000000  0.0987441400000000  0.5832887900000000   0.5987441400000000  0.1940702800000000  0.9167112100000000   0.7483422800000000  0.7654342600000000  0.5847930800000001   0.0933011500000000  0.2303510600000000  0.0875831300000000   0.4210032000000000  0.1738983800000000  0.0987435900000000   0.8846902200000000  0.1287186100000000  0.6237572000000000   0.5789968000000000  0.8261016200000000  0.0987435900000000   0.0789968000000000  0.6738983800000000  0.5987435900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     2     2     4 0.000 0.000 0.000