# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fd57c4c5-23d0-4add-96d7-83334c238ae8/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 Zr3Tl2OF12 / R-3m (166) / materials id 17315](https://mdr.nims.go.jp/datasets/9d40f179-f425-4860-9a7b-8baa39c7c570)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  12</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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 Zr Tl   1.0     7.7179384300000002    0.0000000000000000    0.0000000000000000    -3.8589692100000001    6.6839307300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   29.6468551799999993 O F Zr Tl   6  72  18  12Direct   0.3333333300000000  0.6666666700000000  0.3791408800000000   0.6666666700000000  0.3333333300000000  0.6208591200000000   0.0000000000000000  0.0000000000000000  0.7124742100000000   0.3333333300000000  0.6666666700000000  0.9541924500000000   0.6666666700000000  0.3333333300000000  0.0458075500000000   0.0000000000000000  0.0000000000000000  0.2875257900000000   0.1118885700000000  0.8881114300000000  0.5944395700000000   0.7762228500000000  0.8881114300000000  0.5944395700000000   0.1118885700000000  0.2237771500000000  0.5944395700000000   0.8881114300000000  0.7762228500000000  0.4055604300000000   0.8881114300000000  0.1118885700000000  0.4055604300000000   0.2237771500000000  0.1118885700000000  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0.8355611199999999  0.6711222700000000  0.0750128100000000   0.8178293800000001  0.1821706200000000  0.6059982700000000   0.3643412400000000  0.1821706200000000  0.6059982700000000   0.8178293800000001  0.6356587600000000  0.6059982700000000   0.1821706200000000  0.3643412400000000  0.3940017300000000   0.1821706200000000  0.8178293800000001  0.3940017300000000   0.6356587600000000  0.8178293800000001  0.3940017300000000   0.4844960500000000  0.5155039500000000  0.9393316000000000   0.0310079100000000  0.5155039500000000  0.9393316000000000   0.4844960500000000  0.9689920900000000  0.9393316000000000   0.8488372900000000  0.6976745799999999  0.7273350599999999   0.8488372900000000  0.1511627100000000  0.7273350599999999   0.3023254200000000  0.1511627100000000  0.7273350599999999   0.1511627100000000  0.8488372900000000  0.2726649400000000   0.6976745799999999  0.8488372900000000  0.2726649400000000   0.1511627100000000  0.3023254200000000  0.2726649400000000   0.5155039500000000  0.0310079100000000  0.0606684000000000   0.5155039500000000  0.4844960500000000  0.0606684000000000   0.9689920900000000  0.4844960500000000  0.0606684000000000   0.3333333300000000  0.6666666700000000  0.5274897700000001   0.6666666700000000  0.3333333300000000  0.4725102300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.8608231000000000   0.3333333300000000  0.6666666700000000  0.8058435700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.1941564300000000   0.0000000000000000  0.0000000000000000  0.1391769000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     1 0.000 0.000 0.000