# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/49aa52a9-281a-4e9e-ad8d-43ab6710bbeb/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 SrTaF7 / P2_1/m (11) / materials id 555119](https://mdr.nims.go.jp/datasets/155ddab9-5ed6-4d08-aa7c-6620097588d7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c> 112</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sr Ta F   1.0     4.8830078700000001    0.0000000000000000    0.0079193200000000     0.0000000000000000    7.2110597500000004    0.0000000000000000    -0.5193115699999999    0.0000000000000000    6.6909720000000004 Sr Ta F   2   2  14Direct   0.9699997200000000  0.7500000000000000  0.6828128000000000   0.0300002800000000  0.2500000000000000  0.3171872000000000   0.5339286000000000  0.7500000000000000  0.2196075700000000   0.4660714000000000  0.2500000000000000  0.7803924300000000   0.3452283000000000  0.7500000000000000  0.9501158300000000   0.6767426700000000  0.4751777800000000  0.7826609900000000   0.6547717000000000  0.2500000000000000  0.0498841700000000   0.3232573300000000  0.9751777800000000  0.2173390100000000   0.8287835500000000  0.7500000000000000  0.0440586500000000   0.8079965300000000  0.9240458800000000  0.3596117800000000   0.8079965300000000  0.5759541200000000  0.3596117800000000   0.1920034700000000  0.4240458800000000  0.6403882200000000   0.6767426700000000  0.0248222200000000  0.7826609900000000   0.1712164500000000  0.2500000000000000  0.9559413500000000   0.3232573300000000  0.5248222200000000  0.2173390100000000   0.5845523900000000  0.2500000000000000  0.5034043900000000   0.1920034700000000  0.0759541200000000  0.6403882200000000   0.4154476100000000  0.7500000000000000  0.4965956100000000vasp-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     4     3     3 0.000 0.000 0.000