# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8882288d-7a18-4c97-b301-5b905efceed7/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 / P2_1/c (14) / materials id 541996](https://mdr.nims.go.jp/datasets/584adaa0-eacf-4f67-96a6-fed0db780c7a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </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>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</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 Pr Te Si O   1.0     9.8281550499999994    0.0000000000000000    0.0091822800000000     0.0000000000000000    6.4496026500000001    0.0000000000000000    -0.7177096600000000    0.0000000000000000    8.7165285200000007 Pr Te Si O   8   4   4  16Direct   0.8481575800000000  0.3053474400000000  0.3356186800000000   0.1518424200000000  0.8053474400000000  0.1643813200000000   0.1518424200000000  0.6946525600000000  0.6643813199999999   0.8481575800000000  0.1946525600000000  0.8356186800000001   0.6039292199999999  0.8496337899999999  0.1933172900000000   0.3960707800000000  0.3496337900000000  0.3066827100000000   0.3960707800000000  0.1503662100000000  0.8066827100000000   0.6039292199999999  0.6503662100000001  0.6933172900000000   0.9047662600000000  0.7892128700000001  0.3852920300000000   0.0952337400000000  0.2892128700000000  0.1147079700000000   0.0952337400000000  0.2107871300000000  0.6147079700000000   0.9047662600000000  0.7107871299999999  0.8852920300000000   0.6257576499999999  0.3095782900000000  0.0576788000000000   0.3742423500000000  0.8095782900000000  0.4423212000000000   0.3742423500000000  0.6904217100000001  0.9423212000000000   0.6257576499999999  0.1904217100000000  0.5576787999999999   0.5192324699999999  0.6905273300000000  0.4210171300000000   0.4807675300000000  0.1905273300000000  0.0789828700000000   0.4807675300000000  0.3094726700000000  0.5789828699999999   0.5192324699999999  0.8094726700000000  0.9210171300000000   0.6252815800000000  0.1337596300000000  0.3759235000000000   0.3747184200000000  0.6337596300000000  0.1240765000000000   0.3747184200000000  0.8662403700000000  0.6240764999999999   0.6252815800000000  0.3662403700000000  0.8759235000000000   0.6536526800000000  0.4889793400000000  0.1864071500000000   0.3463473200000000  0.9889793400000000  0.3135928500000000   0.3463473200000000  0.5110206600000000  0.8135928500000000   0.6536526800000000  0.0110206600000000  0.6864071500000000   0.7509953400000000  0.1407327800000000  0.0913343900000000   0.2490046600000000  0.6407327800000000  0.4086656100000000   0.2490046600000000  0.8592672200000000  0.9086656100000000   0.7509953400000000  0.3592672200000000  0.5913343900000000vasp-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     3     2 0.000 0.000 0.000