# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/10c835e6-2a31-4962-8acc-b0be7bb188e6/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 ScTeO3F / Pnna (52) / materials id 13551](https://mdr.nims.go.jp/datasets/bf8c8e86-2816-4595-b412-1fe042432fe1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 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>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 F Sc Te   1.0     5.6506904799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   21.9656068100000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5414605300000002 O F Sc Te  24   8   8   8Direct   0.4470528000000000  0.1613959200000000  0.6345803000000000   0.0529472000000000  0.8386040800000000  0.6345803000000000   0.4470528000000000  0.3386040800000000  0.8654197000000000   0.0529472000000000  0.6613959200000000  0.8654197000000000   0.5529472000000000  0.8386040800000000  0.3654197000000000   0.9470528000000000  0.1613959200000000  0.3654197000000000   0.5529472000000000  0.6613959200000000  0.1345803000000000   0.9470528000000000  0.3386040800000000  0.1345803000000000   0.6225049600000000  0.0607333300000000  0.4225747200000000   0.8774950400000000  0.9392666700000000  0.4225747200000000   0.6225049600000000  0.4392666700000000  0.0774252800000000   0.8774950400000000  0.5607333299999999  0.0774252800000000   0.3774950400000000  0.9392666700000000  0.5774252799999999   0.1225049600000000  0.0607333300000000  0.5774252799999999   0.3774950400000000  0.5607333299999999  0.9225747200000000   0.0577459700000000  0.4485513400000000  0.4054936400000000   0.5577459700000000  0.0514486600000000  0.9054936400000000   0.9422540300000000  0.9485513400000000  0.9054936400000000   0.5577459700000000  0.4485513400000000  0.5945063600000000   0.9422540300000000  0.5514486599999999  0.5945063600000000   0.4422540300000000  0.9485513400000000  0.0945063600000000   0.0577459700000000  0.0514486600000000  0.0945063600000000   0.4422540300000000  0.5514486599999999  0.4054936400000000   0.1225049600000000  0.4392666700000000  0.9225747200000000   0.1733642000000000  0.2722777900000000  0.4966675400000000   0.8266358000000000  0.7722777900000000  0.9966675400000000   0.6733642000000000  0.2722777900000000  0.5033324600000000   0.8266358000000000  0.7277222100000000  0.5033324600000000   0.3266358000000000  0.7722777900000000  0.0033324600000000   0.1733642000000000  0.2277222100000000  0.0033324600000000   0.3266358000000000  0.7277222100000000  0.4966675400000000   0.6733642000000000  0.2277222100000000  0.9966675400000000   0.4146326100000000  0.2500000000000000  0.7500000000000000   0.0853673900000000  0.7500000000000000  0.7500000000000000   0.5853673900000000  0.7500000000000000  0.2500000000000000   0.9146326100000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.5000000000000000  0.6748846600000000   0.7500000000000000  0.5000000000000000  0.3251153400000000   0.2500000000000000  0.0000000000000000  0.8251153400000000   0.7500000000000000  0.0000000000000000  0.1748846600000000   0.7157816299999999  0.1087383600000000  0.6890839000000000   0.7842183700000001  0.8912616400000000  0.6890839000000000   0.7157816299999999  0.3912616400000000  0.8109161000000000   0.7842183700000001  0.6087383600000000  0.8109161000000000   0.2842183700000000  0.8912616400000000  0.3109161000000000   0.2157816300000000  0.1087383600000000  0.3109161000000000   0.2842183700000000  0.6087383600000000  0.1890839000000000   0.2157816300000000  0.3912616400000000  0.1890839000000000vasp-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     1     4 0.000 0.000 0.000