# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c009f317-f3be-4e1e-bd95-e229ac3e91bd/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 Y2TeO6 / P2_12_12_1 (19) / materials id 17066](https://mdr.nims.go.jp/datasets/2f55bca1-13fc-4417-8e44-7dea9b8af062)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  16</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 = 520.000000     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 Y Te   1.0     5.2529129599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0377725800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9115998399999992 O Y Te  24   8   4Direct   0.7550782200000000  0.4128692400000000  0.4945892100000000   0.2550782200000000  0.0871307600000000  0.5054107900000000   0.2449217800000000  0.9128692400000000  0.0054107900000000   0.7449217800000000  0.5871307600000000  0.9945892100000000   0.7341185800000001  0.1137811400000000  0.5686029699999999   0.2341185800000000  0.3862188600000000  0.4313970300000000   0.2658814200000000  0.6137811399999999  0.9313970300000000   0.7658814200000000  0.8862188600000001  0.0686029700000000   0.8211971499999999  0.3586828000000000  0.8213025500000000   0.3211971500000000  0.1413172000000000  0.1786974500000000   0.1788028500000000  0.8586828000000000  0.6786974500000000   0.6788028500000001  0.6413172000000000  0.3213025500000000   0.6691340100000001  0.9481616600000000  0.8003767300000000   0.1691340100000000  0.5518383400000000  0.1996232700000000   0.3308659900000000  0.4481616600000000  0.6996232700000000   0.8308659899999999  0.0518383400000000  0.3003767300000000   0.6876393300000000  0.6418140200000000  0.7368154600000000   0.1876393300000000  0.8581859800000000  0.2631845400000000   0.3123606700000000  0.1418140200000000  0.7631845400000000   0.8123606700000000  0.3581859800000000  0.2368154600000000   0.5849344400000001  0.8441378800000000  0.5275005900000000   0.0849344400000000  0.6558621200000000  0.4724994100000000   0.4150655600000000  0.3441378800000000  0.9724994100000000   0.9150655599999999  0.1558621200000000  0.0275005900000000   0.9609186199999999  0.7824498000000000  0.8658212900000000   0.4609186200000000  0.7175502000000000  0.1341787100000000   0.0390813800000000  0.2824498000000000  0.6341787100000000   0.5390813800000001  0.2175502000000000  0.3658212900000000   0.5208517200000000  0.1031635300000000  0.9627994500000000   0.0208517200000000  0.3968364700000000  0.0372005500000000   0.4791482800000000  0.6031635300000000  0.5372005500000000   0.9791482800000000  0.8968364700000000  0.4627994500000000   0.4607655900000000  0.9946633499999999  0.6485741000000000   0.9607655900000001  0.5053366500000001  0.3514259000000000   0.5392344100000002  0.4946633500000000  0.8514259000000000   0.0392344100000000  0.0053366500000000  0.1485741000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2     2 0.000 0.000 0.000