# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a3923b14-5b3a-4603-bae4-a3eb6a6cb605/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 CaTaAlO5 / P2_1/c (14) / materials id 561473](https://mdr.nims.go.jp/datasets/b915f4ef-904b-4564-8b1f-b8c2de361f6c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  80</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 Ca Ta Al O   1.0     6.5958680799999998    0.0000000000000000   -0.0195439700000000     0.0000000000000000    8.9555750700000001    0.0000000000000000    -3.6297277900000000    0.0000000000000000    6.7463034200000003 Ca Ta Al O   4   4   4  20Direct   0.3008716900000000  0.3369901600000000  0.2937302000000000   0.3008716900000000  0.1630098400000000  0.7937301999999999   0.6991283100000000  0.6630098400000000  0.7062698000000001   0.6991283100000000  0.8369901600000000  0.2062698000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2383284200000000  0.8145843500000001  0.7497413100000000   0.7616715800000000  0.3145843500000000  0.7502586900000000   0.2383284200000000  0.6854156499999999  0.2497413100000000   0.7616715800000000  0.1854156500000000  0.2502586900000000   0.0004117400000000  0.1967373200000000  0.8780639500000000   0.7551229699999999  0.4343180100000000  0.5638459600000000   0.2417678500000000  0.0785129000000000  0.2540524900000000   0.2448770300000000  0.5656819900000001  0.4361540400000000   0.0004117400000000  0.3032626800000000  0.3780639500000000   0.4862810900000000  0.7979286000000000  0.3839981400000000   0.7582321500000000  0.5785129000000000  0.2459475100000000   0.5137189099999999  0.2979286000000000  0.1160018600000000   0.5137189099999999  0.2020714000000000  0.6160018600000000   0.7164234700000001  0.4426310700000000  0.9019830200000000   0.7164234700000001  0.0573689300000000  0.4019830200000000   0.2448770300000000  0.9343180100000000  0.9361540400000000   0.7551229699999999  0.0656819900000000  0.0638459600000000   0.2417678500000000  0.4214871000000000  0.7540524900000000   0.2835765300000000  0.9426310700000000  0.5980169799999999   0.2835765300000000  0.5573689300000000  0.0980169800000000   0.4862810900000000  0.7020714000000000  0.8839981400000000   0.9995882600000000  0.6967373200000000  0.6219360500000000   0.7582321500000000  0.9214871000000000  0.7459475099999999   0.9995882600000000  0.8032626800000000  0.1219360500000000vasp-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     2     3 0.000 0.000 0.000