# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/757ab265-5ec1-46a8-a3f7-eef79e52ed8a/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 Mg8B5IN10 / Imma (74) / materials id 570132](https://mdr.nims.go.jp/datasets/a36b9ee8-dc5b-4f57-9821-0ce4f39da4ab)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  20</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   4</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  40</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 I N   1.0     9.3553019699999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.5055858999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1943037299999997 Mg B I N  32  20   4  40Direct   0.2500000000000000  0.6449205900000000  0.7500000000000000   0.7518450600000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.4330856100000000  0.7500000000000000   0.2500000000000000  0.4330856100000000  0.7500000000000000   0.7941461200000000  0.2500000000000000  0.9750021900000000   0.7500000000000000  0.8550794100000000  0.7500000000000000   0.7481549400000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.8550794100000000  0.7500000000000000   0.2481549400000000  0.5000000000000000  0.0000000000000000   0.2058538800000000  0.2500000000000000  0.9750021900000000   0.7500000000000000  0.0669143900000000  0.7500000000000000   0.2941461200000000  0.2500000000000000  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0.1436487700000000  0.8844861900000001  0.0969943000000000   0.3571313900000000  0.0428620900000000  0.1498539600000000   0.6436487700000000  0.8844861900000001  0.4030057000000000   0.8571313899999999  0.4571379100000000  0.3501460400000000   0.1428686100000000  0.4571379100000000  0.3501460400000000   0.8563512300000000  0.8844861900000001  0.0969943000000000   0.3563512300000000  0.6155138099999999  0.4030057000000000   0.6430877400000000  0.7500000000000000  0.6506361800000000   0.1436487700000000  0.6155138099999999  0.0969943000000000   0.3563512300000000  0.8844861900000001  0.4030057000000000   0.1428686100000000  0.0428620900000000  0.3501460400000000   0.6428686100000001  0.4571379100000000  0.1498539600000000   0.8571313899999999  0.0428620900000000  0.3501460400000000   0.1430877400000000  0.7500000000000000  0.8493638200000000   0.3571313900000000  0.4571379100000000  0.1498539600000000   0.3569122600000000  0.7500000000000000  0.6506361800000000   0.6428686100000001  0.0428620900000000  0.1498539600000000   0.6436487700000000  0.6155138099999999  0.4030057000000000   0.8569122600000000  0.7500000000000000  0.8493638200000000vasp-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     1     2 0.000 0.000 0.000