# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/97b3a3d0-1298-471d-928b-8c916e6500da/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 / Pc (7) / materials id 625856](https://mdr.nims.go.jp/datasets/99d0dc10-3609-465a-a10d-6be04be89c6c)

## 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     4.8162165000000003    0.0000000000000000    0.0209778000000000     0.0000000000000000   11.5459311600000003    0.0000000000000000    -4.7697802200000003    0.0000000000000000    8.1192469000000003 Te H O   8   8  24Direct   0.5670984500000000  0.3647273900000000  0.5440159800000000   0.9675339800000000  0.1381015600000000  0.4435236600000000   0.5670984500000000  0.6352726100000000  0.0440159800000000   0.9675339800000000  0.8618984400000000  0.9435236600000000   0.8025287400000000  0.6503230900000000  0.6607430700000000   0.9757557900000000  0.8472472400000000  0.3313678600000000   0.8025287400000000  0.3496769100000000  0.1607430700000000   0.9757557900000000  0.1527527600000000  0.8313678600000000   0.5454579000000002  0.4493437300000000  0.7914294300000000   0.4432018800000000  0.0411505700000000  0.3610528000000000   0.5454579000000002  0.5506562699999999  0.2914294300000000   0.4432018800000000  0.9588494300000000  0.8610528000000000   0.0509858100000000  0.6148334700000000  0.4973420300000000   0.5427562300000000  0.8697286300000000  0.5317603900000001   0.0509858100000000  0.3851665300000000  0.9973420300000000   0.5427562300000000  0.1302713700000000  0.0317603900000000   0.9518386400000000  0.3137060800000000  0.7372427600000000   0.9624332100000000  0.1881283000000000  0.2484425400000000   0.9518386400000000  0.6862939200000000  0.2372427600000000   0.9624332100000000  0.8118717000000000  0.7484425400000000   0.3675230100000000  0.2267323600000000  0.5835232000000000   0.6885482700000001  0.2760320000000000  0.4046762300000000   0.3675230100000000  0.7732676400000000  0.0835232000000000   0.6885482700000001  0.7239679999999999  0.9046762300000000   0.4522570900000000  0.4653043000000000  0.6718538300000000   0.5933892800000000  0.0443685400000000  0.3147637500000000   0.4522570900000000  0.5346957000000000  0.1718538300000000   0.5933892800000000  0.9556314600000000  0.8147637500000000   0.9730744000000000  0.0850994900000000  0.6414918500000000   0.1687602500000000  0.4171638300000000  0.3523856300000000   0.9730744000000000  0.9149005100000001  0.1414918500000000   0.1687602500000000  0.5828361700000000  0.8523856300000000   0.0449696800000000  0.6884050200000000  0.5499887999999999   0.4345837000000000  0.8087431200000000  0.4468038500000000   0.0449696800000000  0.3115949800000000  0.0499888000000000   0.4345837000000000  0.1912568800000000  0.9468038500000000   0.7564999500000000  0.4997246600000000  0.5115090900000000   0.2193957600000000  0.0091524200000000  0.4466212200000000   0.7564999500000000  0.5002753400000000  0.0115090900000000   0.2193957600000000  0.9908475800000000  0.9466212200000000vasp-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     5     2     2 0.000 0.000 0.000