# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/930e42e0-50e1-4208-a563-00174c4192b9/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 MgTi3Nb2(PbO3)6 / P-3m1 (164) / materials id 677094](https://mdr.nims.go.jp/datasets/3c2e54cb-60a0-4228-8023-73870fa84672)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  72</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Mg Ti Nb Pb O   1.0     5.6224502200000002    0.0000000000000000    0.0000000000000000    -2.8112251200000000    4.8691847299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.7868481999999997 Mg Ti Nb Pb O   1   3   2   6  18Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8378519700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1621480300000000   0.6666666700000000  0.3333333300000000  0.3362292500000000   0.3333333300000000  0.6666666700000000  0.6637707500000001   0.0000000000000000  0.0000000000000000  0.7527686000000000   0.3333333300000000  0.6666666700000000  0.9199006500000000   0.6666666700000000  0.3333333300000000  0.0800993500000000   0.0000000000000000  0.0000000000000000  0.2472314000000000   0.3333333300000000  0.6666666700000000  0.4119240000000000   0.6666666700000000  0.3333333300000000  0.5880760000000000   0.8334516100000000  0.6669031999999999  0.9189322500000000   0.3330968000000000  0.1665483900000000  0.9189322500000000   0.8334516100000000  0.1665483900000000  0.9189322500000000   0.1665483900000000  0.3330968000000000  0.0810677500000000   0.6669031999999999  0.8334516100000000  0.0810677500000000   0.1665483900000000  0.8334516100000000  0.0810677500000000   0.4971037100000000  0.9942074000000000  0.2443168600000000   0.0057926000000000  0.5028962900000000  0.2443168600000000   0.4971037100000000  0.5028962900000000  0.2443168600000000   0.8331335800000000  0.6662671600000001  0.4115045200000000   0.3337328400000000  0.1668664200000000  0.4115045200000000   0.8331335800000000  0.1668664200000000  0.4115045200000000   0.1668664200000000  0.3337328400000000  0.5884954800000000   0.6662671600000001  0.8331335800000000  0.5884954800000000   0.1668664200000000  0.8331335800000000  0.5884954800000000   0.5028962900000000  0.0057926000000000  0.7556831400000000   0.9942074000000000  0.4971037100000000  0.7556831400000000   0.5028962900000000  0.4971037100000000  0.7556831400000000vasp-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