# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6693f3da-5947-4577-995f-48d133282d5a/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 Ca(LaTe2)2 / I-42d (122) / materials id 36031](https://mdr.nims.go.jp/datasets/7b432616-f30f-47d1-a614-e0e0f3a013ce)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 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>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  64</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 = 285.079600     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 = 285.079600     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 Ca La Te   1.0     9.4735381000000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4735381000000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5835238900000004 Ca La Te   4   8  16Direct   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.3743349200000000  0.3750000000000000   0.3743349200000000  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.6256650800000000  0.3750000000000000   0.1256650800000000  0.2500000000000000  0.1250000000000000   0.2500000000000000  0.8743349200000000  0.8750000000000000   0.8743349200000000  0.7500000000000000  0.1250000000000000   0.7500000000000000  0.1256650800000000  0.8750000000000000   0.6256650800000000  0.7500000000000000  0.6250000000000000   0.0757440200000000  0.3230732800000000  0.4508719800000000   0.0757440200000000  0.1769267200000000  0.7991280199999999   0.3230732800000000  0.5757440200000000  0.7008719800000001   0.1769267200000000  0.9242559800000000  0.2008719800000000   0.4242559800000000  0.1769267200000000  0.9508719800000000   0.6769267200000000  0.0757440200000000  0.5491280199999999   0.3230732800000000  0.9242559800000000  0.5491280199999999   0.9242559800000000  0.8230732800000000  0.7991280199999999   0.5757440200000000  0.8230732800000000  0.9508719800000000   0.5757440200000000  0.6769267200000000  0.2991280200000000   0.8230732800000000  0.0757440200000000  0.2008719800000000   0.6769267200000000  0.4242559800000000  0.7008719800000001   0.9242559800000000  0.6769267200000000  0.4508719800000000   0.1769267200000000  0.5757440200000000  0.0491280200000000   0.8230732800000000  0.4242559800000000  0.0491280200000000   0.4242559800000000  0.3230732800000000  0.2991280200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 285.079600     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     2     2     2 0.000 0.000 0.000