# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a746265b-c5b5-44e6-a942-3109b88b4bf6/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 La2TiZnO6 / P2_1/c (14) / materials id 558528](https://mdr.nims.go.jp/datasets/aa3f111f-d84a-4f0d-8c42-409a75b06e07)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  48</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/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 La Ti Zn O   1.0     5.5315165899999998    0.0000000000000000   -0.0013487000000000     0.0000000000000000    5.6295311899999998    0.0000000000000000    -5.5255677199999997    0.0000000000000000    7.8430340100000002 La Ti Zn O   4   2   2  12Direct   0.2585183900000000  0.0445423400000000  0.2490826300000000   0.7414816100000000  0.5445423400000000  0.2509173700000000   0.7414816100000000  0.9554576600000000  0.7509173700000000   0.2585183900000000  0.4554576600000000  0.7490826300000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3489021600000000  0.2832337100000000  0.0471422700000000   0.2612579600000000  0.8008357600000000  0.0438740200000000   0.8270346500000000  0.5235153000000000  0.7415154500000001   0.1729653500000000  0.0235153000000000  0.7584845500000000   0.7387420400000000  0.3008357600000000  0.4561259800000000   0.6510978400000000  0.7832337100000000  0.4528577300000000   0.3489021600000000  0.2167662900000000  0.5471422699999999   0.2612579600000000  0.6991642400000000  0.5438740200000001   0.6510978400000000  0.7167662900000000  0.9528577300000000   0.1729653500000000  0.4764847000000000  0.2584845500000000   0.7387420400000000  0.1991642400000000  0.9561259800000000   0.8270346500000000  0.9764847000000000  0.2415154500000000vasp-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     4     3 0.000 0.000 0.000