# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/76a81f84-010a-4d59-9d08-5e4229e661b8/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 MgAl10O16 / R3m (160) / materials id 757911](https://mdr.nims.go.jp/datasets/baf00dec-5c45-48c0-9a39-09865135610e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   3</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  30</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</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 Mg Al O   1.0     5.6777112799999996    0.0000000000000000    0.0000000000000000    -2.8388556500000002    4.9170422000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   27.1626562299999996 Mg Al O   3  30  48Direct   0.3333333300000000  0.6666666700000000  0.4762456400000000   0.0000000000000000  0.0000000000000000  0.8095789799999999   0.6666666700000000  0.3333333300000000  0.1429123100000000   0.6666666700000000  0.3333333300000000  0.6433085700000001   0.6561842700000000  0.8280921400000000  0.5872344199999999   0.6666666700000000  0.3333333300000000  0.5229429999999999   0.1719078600000000  0.3438157300000000  0.5872344199999999   0.8320412500000001  0.1679587500000000  0.4136547100000000   0.1719078600000000  0.8280921400000000  0.5872344199999999   0.8320412500000001  0.6640825000000000  0.4136547100000000   0.3359175000000000  0.1679587500000000  0.4136547100000000   0.0000000000000000  0.0000000000000000  0.4979841800000000   0.3333333300000000  0.6666666700000000  0.3581138200000000   0.3333333300000000  0.6666666700000000  0.9766419000000000   0.3228509400000000  0.1614254700000000  0.9205677600000000   0.3333333300000000  0.6666666700000000  0.8562763300000000   0.8385745300000000  0.6771490600000001  0.9205677600000000   0.4987079100000000  0.5012920900000000  0.7469880500000000   0.8385745300000000  0.1614254700000000  0.9205677600000000   0.4987079100000000  0.9974158400000001  0.7469880500000000   0.0025841600000000  0.5012920900000000  0.7469880500000000   0.6666666700000000  0.3333333300000000  0.8313175200000000   0.0000000000000000  0.0000000000000000  0.6914471500000000   0.0000000000000000  0.0000000000000000  0.3099752400000000   0.9895176100000000  0.4947588000000000  0.2539010900000000   0.0000000000000000  0.0000000000000000  0.1896096600000000   0.5052411999999999  0.0104823900000000  0.2539010900000000   0.1653745800000000  0.8346254200000001  0.0803213800000000   0.5052411999999999  0.4947588000000000  0.2539010900000000   0.1653745800000000  0.3307491700000000  0.0803213800000000   0.6692508300000000  0.8346254200000001  0.0803213800000000   0.3333333300000000  0.6666666700000000  0.1646508500000000   0.6666666700000000  0.3333333300000000  0.0247804900000000   0.8461736700000000  0.1538263300000000  0.5426050400000000   0.8461736700000000  0.6923473300000000  0.5426050400000000   0.5005978000000000  0.4994022000000000  0.6196719399999999   0.5005978000000000  0.0011955900000000  0.6196719399999999   0.9988044100000000  0.4994022000000000  0.6196719399999999   0.0000000000000000  0.0000000000000000  0.3757000500000000   0.7075963700000000  0.8537981900000000  0.4552094600000000   0.3333333300000000  0.6666666700000000  0.5490453500000000   0.0000000000000000  0.0000000000000000  0.6227437900000000   0.3076526700000000  0.1538263300000000  0.5426050400000000   0.9968907299999999  0.4984453700000000  0.3807989900000000   0.6666666700000000  0.3333333300000000  0.4560959700000000   0.5015546300000000  0.4984453700000000  0.3807989900000000   0.5015546300000000  0.0031092700000000  0.3807989900000000   0.1462018100000000  0.2924036300000000  0.4552094600000000   0.1462018100000000  0.8537981900000000  0.4552094600000000   0.5128403400000000  0.4871596600000000  0.8759383700000000   0.5128403400000000  0.0256806600000000  0.8759383700000000   0.1672644600000000  0.8327355400000001  0.9530052700000000   0.1672644600000000  0.3345289200000000  0.9530052700000000   0.6654710800000000  0.8327355400000001  0.9530052700000000   0.6666666700000000  0.3333333300000000  0.7090333799999999   0.3742630300000000  0.1871315200000000  0.7885428000000000   0.0000000000000000  0.0000000000000000  0.8823786900000000   0.6666666700000000  0.3333333300000000  0.9560771299999999   0.9743193400000000  0.4871596600000000  0.8759383700000000   0.6635574000000000  0.8317787100000000  0.7141323200000000   0.3333333300000000  0.6666666700000000  0.7894293000000000   0.1682212900000000  0.8317787100000000  0.7141323200000000   0.1682212900000000  0.3364426000000000  0.7141323200000000   0.8128684800000000  0.6257369699999999  0.7885428000000000   0.8128684800000000  0.1871315200000000  0.7885428000000000   0.1795070000000000  0.8204930000000000  0.2092717000000000   0.1795070000000000  0.3590140000000000  0.2092717000000000   0.8339311300000000  0.1660688700000000  0.2863386100000000   0.8339311300000000  0.6678622599999999  0.2863386100000000   0.3321377400000000  0.1660688700000000  0.2863386100000000   0.3333333300000000  0.6666666700000000  0.0423667200000000   0.0409297000000000  0.5204648599999999  0.1218761300000000   0.6666666700000000  0.3333333300000000  0.2157120200000000   0.3333333300000000  0.6666666700000000  0.2894104600000000   0.6409860000000001  0.8204930000000000  0.2092717000000000   0.3302240700000000  0.1651120400000000  0.0474656600000000   0.0000000000000000  0.0000000000000000  0.1227626400000000   0.8348879600000000  0.1651120400000000  0.0474656600000000   0.8348879600000000  0.6697759300000000  0.0474656600000000   0.4795351400000000  0.9590703000000000  0.1218761300000000   0.4795351400000000  0.5204648599999999  0.1218761300000000vasp-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     4     1 0.000 0.000 0.000