# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3a9815e1-3ef9-4637-9b53-4649f395a3c2/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 Li2CaTa2O7 / I4/mmm (139) / materials id 557861](https://mdr.nims.go.jp/datasets/69ba9eee-7317-4869-9d21-5ce9d7229dc7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</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>  56</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 = 648.744200     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 = 648.744200     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 Li Ca Ta O   1.0     3.9206569999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9206569999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.1449494199999997 Li Ca Ta O   4   2   4  14Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.1127645200000000   0.0000000000000000  0.0000000000000000  0.3872354800000000   0.0000000000000000  0.0000000000000000  0.6127645200000000   0.5000000000000000  0.5000000000000000  0.8872354800000000   0.0000000000000000  0.5000000000000000  0.1002966700000000   0.0000000000000000  0.0000000000000000  0.2829830600000000   0.0000000000000000  0.5000000000000000  0.3997033300000000   0.5000000000000000  0.0000000000000000  0.3997033300000000   0.5000000000000000  0.5000000000000000  0.2170169400000000   0.5000000000000000  0.0000000000000000  0.1002966700000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.6002966700000000   0.5000000000000000  0.5000000000000000  0.7829830600000001   0.5000000000000000  0.0000000000000000  0.8997033300000000   0.0000000000000000  0.5000000000000000  0.8997033300000000   0.0000000000000000  0.0000000000000000  0.7170169399999999   0.0000000000000000  0.5000000000000000  0.6002966700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     5     5     1 0.000 0.000 0.000