# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8f5a5255-693f-498c-9354-9631bd5a92ae/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 NaMg4(AsO4)3 / I-42d (122) / materials id 17771](https://mdr.nims.go.jp/datasets/dc2dbae8-f7e1-48a2-b1db-e2635de0f0b5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <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>  12</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 O Na Mg As   1.0     6.8191450800000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8191450800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.2316912500000008 O Na Mg As  48   4  16  12Direct   0.2072111700000000  0.4420263000000000  0.2941109300000000   0.7927888300000000  0.5579737000000000  0.2941109300000000   0.9420263000000000  0.2072111700000000  0.0441109300000000   0.0579737000000000  0.7072111700000000  0.2058890700000000   0.9420263000000000  0.2927888300000000  0.2058890700000000   0.7072111700000000  0.5579737000000000  0.4558890700000000   0.2927888300000000  0.4420263000000000  0.4558890700000000   0.0579737000000000  0.7927888300000000  0.0441109300000000   0.4543605100000000  0.7223799700000000  0.3489438400000000   0.5456394900000000  0.2776200300000000  0.3489438400000000   0.2223799700000000  0.4543605100000000  0.0989438400000000   0.7776200300000000  0.9543605100000000 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0.2034448800000000  0.6904692800000001   0.0071586300000000  0.7034448799999999  0.5595307199999999   0.2965551200000000  0.4928413700000000  0.8095307200000000   0.7034448799999999  0.5071586300000002  0.8095307200000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7567405100000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.7432594900000000  0.3750000000000000   0.2500000000000000  0.2567405100000000  0.3750000000000000   0.2432594900000000  0.7500000000000000  0.1250000000000000   0.5000000000000000  0.5000000000000000  0.2704518400000000   0.0000000000000000  0.0000000000000000  0.2295481600000000   0.0000000000000000  0.5000000000000000  0.4795481600000000   0.0000000000000000  0.5000000000000000  0.0204518400000000   0.2567405100000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.2432594900000000  0.8750000000000000   0.7500000000000000  0.7567405100000000  0.8750000000000000   0.7432594900000000  0.2500000000000000  0.6250000000000000   0.0000000000000000  0.0000000000000000  0.7704518400000000   0.5000000000000000  0.5000000000000000  0.7295481600000000   0.5000000000000000  0.0000000000000000  0.9795481600000000   0.5000000000000000  0.0000000000000000  0.5204518400000000   0.3433348900000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.1566651100000000  0.3750000000000000   0.2500000000000000  0.8433348899999999  0.3750000000000000   0.6566651100000001  0.7500000000000000  0.1250000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8433348899999999  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.6566651100000001  0.8750000000000000   0.7500000000000000  0.3433348900000000  0.8750000000000000   0.1566651100000000  0.2500000000000000  0.6250000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     3     1 0.000 0.000 0.000