# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d002cde8-d49d-40a7-a0e1-9447957ce34a/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 MgB7 / Imma (74) / materials id 978275](https://mdr.nims.go.jp/datasets/2d979eec-4c2e-4c1c-a98d-db76340518ce)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c> 112</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </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   1.0     5.9541345400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4108916800000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0725246599999991 Mg B   8  56Direct   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.2500000000000000  0.1376468600000000   0.5000000000000000  0.2500000000000000  0.3623531400000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.6376468600000000   0.0000000000000000  0.7500000000000000  0.8623531400000000   0.0000000000000000  0.3581380300000000  0.8853718500000000   0.2533135300000000  0.4220399000000000  0.9551245100000000   0.7466864700000000  0.4220399000000000  0.9551245100000000   0.5000000000000000  0.5825536400000000  0.1769071600000000   0.5000000000000000  0.3339797100000000  0.0240133900000000   0.3445822300000000  0.4363103700000000  0.1635092400000000   0.6554177700000000  0.4363103700000000  0.1635092400000000   0.0000000000000000  0.5825536400000000  0.3230928400000000   0.0000000000000000  0.1418619700000000  0.8853718500000000   0.5000000000000000  0.1660202900000000  0.0240133900000000   0.2533135300000000  0.0779601000000000  0.9551245100000000   0.7466864700000000  0.0779601000000000  0.9551245100000000   0.8445822300000000  0.4363103700000000  0.3364907600000000   0.1554177700000000  0.4363103700000000  0.3364907600000000   0.3445822300000000  0.0636896300000000  0.1635092400000000   0.6554177700000000  0.0636896300000000  0.1635092400000000   0.7533135300000000  0.4220399000000000  0.5448754900000000   0.2466864700000000  0.4220399000000000  0.5448754900000000   0.0000000000000000  0.3339797100000000  0.4759866100000000   0.5000000000000000  0.3581380300000000  0.6146281499999999   0.5000000000000000  0.9174463600000000  0.1769071600000000   0.8445822300000000  0.0636896300000000  0.3364907600000000   0.1554177700000000  0.0636896300000000  0.3364907600000000   0.0000000000000000  0.1660202900000000  0.4759866100000000   0.0000000000000000  0.9174463600000000  0.3230928400000000   0.7533135300000000  0.0779601000000000  0.5448754900000000   0.2466864700000000  0.0779601000000000  0.5448754900000000   0.5000000000000000  0.1418619700000000  0.6146281499999999   0.5000000000000000  0.8581380300000000  0.3853718500000000   0.7533135300000000  0.9220399000000000  0.4551245100000000   0.2466864700000000  0.9220399000000000  0.4551245100000000   0.0000000000000000  0.0825536400000000  0.6769071600000001   0.0000000000000000  0.8339797100000000  0.5240133900000000   0.8445822300000000  0.9363103699999999  0.6635092400000000   0.1554177700000000  0.9363103699999999  0.6635092400000000   0.5000000000000000  0.0825536400000000  0.8230928399999999   0.5000000000000000  0.6418619700000000  0.3853718500000000   0.0000000000000000  0.6660202900000001  0.5240133900000000   0.7533135300000000  0.5779601000000000  0.4551245100000000   0.2466864700000000  0.5779601000000000  0.4551245100000000   0.3445822300000000  0.9363103699999999  0.8364907600000000   0.6554177700000000  0.9363103699999999  0.8364907600000000   0.8445822300000000  0.5636896300000001  0.6635092400000000   0.1554177700000000  0.5636896300000001  0.6635092400000000   0.2533135300000000  0.9220399000000000  0.0448754900000000   0.7466864700000000  0.9220399000000000  0.0448754900000000   0.5000000000000000  0.8339797100000000  0.9759866100000000   0.0000000000000000  0.8581380300000000  0.1146281500000000   0.0000000000000000  0.4174463600000000  0.6769071600000001   0.3445822300000000  0.5636896300000001  0.8364907600000000   0.6554177700000000  0.5636896300000001  0.8364907600000000   0.5000000000000000  0.6660202900000001  0.9759866100000000   0.5000000000000000  0.4174463600000000  0.8230928399999999   0.2533135300000000  0.5779601000000000  0.0448754900000000   0.7466864700000000  0.5779601000000000  0.0448754900000000   0.0000000000000000  0.6418619700000000  0.1146281500000000vasp-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     3     2     2 0.000 0.000 0.000