# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18258a97-4495-4b11-b371-d53ab56b5073/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 Pr2SiTeO4 / Pbcm (57) / materials id 17750](https://mdr.nims.go.jp/datasets/7b1ba63a-e1d5-4af4-b01f-71bca3e088fa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </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 Si Te Pr   1.0     6.3354939000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2145212900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1920353200000005 O Si Te Pr  16   4   4   8Direct   0.7688367500000000  0.9231367100000000  0.0366446500000000   0.7688367500000000  0.5768632899999999  0.9633553500000001   0.2311632500000000  0.4231367100000000  0.4633553500000000   0.2311632500000000  0.0768632900000000  0.5366446499999999   0.2311632500000000  0.0768632900000000  0.9633553500000001   0.2311632500000000  0.4231367100000000  0.0366446500000000   0.7688367500000000  0.5768632899999999  0.5366446499999999   0.7688367500000000  0.9231367100000000  0.4633553500000000   0.5489580300000000  0.2301560000000000  0.1154652500000000   0.5489580300000000  0.2301560000000000  0.3845347500000000   0.4510419700000000  0.7301560000000000  0.3845347500000000   0.4510419700000000  0.7698440000000000  0.6154652500000000   0.4510419700000000  0.7698440000000000  0.8845347500000000   0.4510419700000000  0.7301560000000000  0.1154652500000000   0.5489580300000000  0.2698440000000000  0.6154652500000000   0.5489580300000000  0.2698440000000000  0.8845347500000000   0.6133918700000001  0.7500000000000000  0.0000000000000000   0.3866081300000000  0.2500000000000000  0.0000000000000000   0.3866081300000000  0.2500000000000000  0.5000000000000000   0.6133918700000001  0.7500000000000000  0.5000000000000000   0.0999365900000000  0.4265308100000000  0.7500000000000000   0.0999365900000000  0.0734691900000000  0.2500000000000000   0.9000634100000000  0.9265308100000000  0.7500000000000000   0.9000634100000000  0.5734691900000000  0.2500000000000000   0.8887229200000000  0.2500000000000000  0.5000000000000000   0.8887229200000000  0.2500000000000000  0.0000000000000000   0.1112770800000000  0.7500000000000000  0.5000000000000000   0.1112770800000000  0.7500000000000000  0.0000000000000000   0.3860572900000000  0.0392517300000000  0.7500000000000000   0.3860572900000000  0.4607482700000000  0.2500000000000000   0.6139427100000000  0.5392517299999999  0.7500000000000000   0.6139427100000000  0.9607482700000000  0.2500000000000000vasp-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     3     3     2 0.000 0.000 0.000