# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/55d06a74-3bd4-49f3-8278-64520a8b58ed/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 Mg3TeO6 / R-3 (148) / materials id 3118](https://mdr.nims.go.jp/datasets/c1858bec-f77a-4197-b5ac-6d77df8fc12f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   6</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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 O Mg Te   1.0     8.6218573700000007    0.0000000000000000    0.0000000000000000    -4.3109286800000000    7.4667475100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3671890900000001 O Mg Te  36  18   6Direct   0.1606422400000000  0.9743130700000000  0.3837096100000000   0.8136708200000000  0.8393577600000000  0.3837096100000000   0.0256869300000000  0.1863291800000000  0.3837096100000000   0.8393577600000000  0.0256869300000000  0.6162903900000001   0.1863291800000000  0.1606422400000000  0.6162903900000001   0.9743130700000000  0.8136708200000000  0.6162903900000001   0.5073203700000000  0.6378080600000000  0.5674999900000000   0.1304876800000000  0.4926796300000000  0.5674999900000000   0.6378080600000000  0.1304876800000000  0.4325000100000000   0.8695123200000000  0.5073203700000000  0.4325000100000000   0.4926796300000000  0.3621919400000000  0.4325000100000000   0.3621919400000000  0.8695123200000000  0.5674999900000000   0.8273089100000000  0.3076464000000000  0.7170429500000000   0.4803374900000000  0.1726910900000000  0.7170429500000000   0.6923536000000000  0.5196625100000001  0.7170429500000000   0.5060244199999999  0.3590202700000000  0.9496237199999999   0.8529958399999999  0.4939755800000000  0.9496237199999999   0.6409797300000000  0.1470041600000000  0.9496237199999999   0.1739870400000000  0.9711413900000000  0.9008333200000000   0.7971543500000000  0.8260129600000000  0.9008333200000000   0.3044747200000000  0.4638210200000000  0.7658333500000000   0.5361789800000001  0.8406537000000001  0.7658333500000000   0.1593463000000000  0.6955252800000000  0.7658333500000000   0.0288586100000000  0.2028456500000000  0.9008333200000000   0.4939755800000000  0.6409797300000000  0.0503762800000000   0.1470041600000000  0.5060244199999999  0.0503762800000000   0.3590202700000000  0.8529958399999999  0.0503762800000000   0.1726910900000000  0.6923536000000000  0.2829570500000000   0.5196625100000001  0.8273089100000000  0.2829570500000000   0.3076464000000000  0.4803374900000000  0.2829570500000000   0.8406537000000001  0.3044747200000000  0.2341666500000000   0.4638210200000000  0.1593463000000000  0.2341666500000000   0.9711413900000000  0.7971543500000000  0.0991666800000000   0.2028456500000000  0.1739870400000000  0.0991666800000000   0.8260129600000000  0.0288586100000000  0.0991666800000000   0.6955252800000000  0.5361789800000001  0.2341666500000000   0.0406066900000000  0.2651860300000000  0.7110075200000000   0.7348139700000000  0.7754206600000000  0.7110075200000000   0.7754206600000000  0.0406066900000000  0.2889924800000000   0.2651860300000000  0.2245793400000000  0.2889924800000000   0.9593933100000001  0.7348139700000000  0.2889924800000000   0.2245793400000000  0.9593933100000001  0.7110075200000000   0.7072733500000000  0.5985193600000001  0.0443408500000000   0.4014806400000000  0.1087539900000000  0.0443408500000000   0.4420873200000000  0.3739400200000000  0.6223258100000000   0.9318527000000000  0.5579126800000000  0.6223258100000000   0.6260599800000000  0.0681473000000000  0.6223258100000000   0.8912460100000000  0.2927266500000000  0.0443408500000000   0.3739400200000000  0.9318527000000000  0.3776741900000000   0.0681473000000000  0.4420873200000000  0.3776741900000000   0.1087539900000000  0.7072733500000000  0.9556591500000000   0.5985193600000001  0.8912460100000000  0.9556591500000000   0.2927266500000000  0.4014806400000000  0.9556591500000000   0.5579126800000000  0.6260599800000000  0.3776741900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000vasp-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     2 0.000 0.000 0.000