# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb80ba19-d3d0-4bd1-be97-9ab24e0ca396/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 TeHO3 / Pna2_1 (33) / materials id 625654](https://mdr.nims.go.jp/datasets/cb351fe2-b3de-41f4-a64f-3a0d87ebe4b1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 = 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 Te H O   1.0    11.8605044100000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1109928100000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.7613310200000001 Te H O   8   8  24Direct   0.1082395700000000  0.5580409500000000  0.0235284000000000   0.8917604300000000  0.4419590500000000  0.5235284000000000   0.3917604300000000  0.0580409500000000  0.5235284000000000   0.6082395700000001  0.9419590500000000  0.0235284000000000   0.3928374600000000  0.6676601099999999  0.1434924800000000   0.6071625400000000  0.3323398900000000  0.6434924799999999   0.1071625400000000  0.1676601100000000  0.6434924799999999   0.8928374600000000  0.8323398900000000  0.1434924800000000   0.3780217900000000  0.4521090900000000  0.4986203200000000   0.6219782100000000  0.5478909100000000  0.9986203200000000   0.1219782100000000  0.9521090900000000  0.9986203200000000   0.8780217900000000  0.0478909100000000  0.4986203200000000   0.2014339200000000  0.6487209199999999  0.5793948200000000   0.7985660800000001  0.3512790800000000  0.0793948200000000   0.2985660800000000  0.1487209200000000  0.0793948200000000   0.7014339199999999  0.8512790800000000  0.5793948200000000   0.2330547800000000  0.5628955500000000  0.2771818900000000   0.7669452200000000  0.4371044500000000  0.7771818900000000   0.2669452200000000  0.0628955500000000  0.7771818900000000   0.7330547800000000  0.9371044500000000  0.2771818900000000   0.4330182500000000  0.5433338900000000  0.4777347700000000   0.5669817500000001  0.4566661100000000  0.9777347700000000   0.0669817500000000  0.0433338900000000  0.9777347700000000   0.9330182499999999  0.9566661100000000  0.4777347700000000   0.8328079200000000  0.6378358900000001  0.3328787200000000   0.1671920800000000  0.3621641100000000  0.8328787200000000   0.6671920800000000  0.1378358900000000  0.8328787200000000   0.3328079200000000  0.8621641100000000  0.3328787200000000   0.9719461800000000  0.5879597100000000  0.7853171500000000   0.0280538200000000  0.4120402900000000  0.2853171500000000   0.5280538200000000  0.0879597100000000  0.2853171500000000   0.4719461800000000  0.9120402900000000  0.7853171500000000   0.0505945100000000  0.7478926699999999  0.2162613700000000   0.9494054900000000  0.2521073300000000  0.7162613700000000   0.4494054900000000  0.2478926700000000  0.7162613700000000   0.5505945100000000  0.7521073300000000  0.2162613700000000   0.1944508900000000  0.6964612500000000  0.7768324200000000   0.8055491100000001  0.3035387500000000  0.2768324200000000   0.3055491100000000  0.1964612500000000  0.2768324200000000   0.6944508899999999  0.8035387500000000  0.7768324200000000vasp-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     2     2     4 0.000 0.000 0.000