# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/77a2b9c1-8062-4925-814c-b75cf6dc0b04/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 LaNb2ClO6 / Pnma (62) / materials id 554475](https://mdr.nims.go.jp/datasets/bd25a3e8-b19d-41cf-8d3d-22a29b278357)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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/POSCAR-unitcell La Nb Cl O   1.0     9.8520506900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3339096899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3281133999999994 La Nb Cl O   4   8   4  24Direct   0.8230680200000000  0.7500000000000000  0.8091488400000000   0.1769319800000000  0.2500000000000000  0.1908511600000000   0.6769319800000000  0.2500000000000000  0.3091488400000000   0.3230680200000000  0.7500000000000000  0.6908511600000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2356208300000000  0.7500000000000000  0.2308576000000000   0.2643791700000000  0.2500000000000000  0.7308576000000000   0.7356208300000000  0.7500000000000000  0.2691424000000000   0.7643791700000000  0.2500000000000000  0.7691424000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6066453300000000  0.7500000000000000  0.5722608900000000   0.1066453300000000  0.7500000000000000  0.9277391100000000   0.3933546700000000  0.2500000000000000  0.4277391100000000   0.8933546700000000  0.2500000000000000  0.0722608900000000   0.8971171400000000  0.4439355100000000  0.7014498000000000   0.1749575700000000  0.4548060000000000  0.6146502400000000   0.6028828600000000  0.9439355100000000  0.2014498000000000   0.5011316300000002  0.7500000000000000  0.9175167300000000   0.6696547700000000  0.2500000000000000  0.5839321399999999   0.3971171400000000  0.4439355100000000  0.7985502000000000   0.8971171400000000  0.0560644900000000  0.7014498000000000   0.4988683700000000  0.2500000000000000  0.0824832700000000   0.6749575700000000  0.4548060000000000  0.8853497600000000   0.0011316300000000  0.7500000000000000  0.5824832700000000   0.6028828600000000  0.5560644900000000  0.2014498000000000   0.6749575700000000  0.0451940000000000  0.8853497600000000   0.9988683699999999  0.2500000000000000  0.4175167300000000   0.3250424300000000  0.5451940000000000  0.1146502400000000   0.3250424300000000  0.9548060000000000  0.1146502400000000   0.3971171400000000  0.0560644900000000  0.7985502000000000   0.1696547700000000  0.2500000000000000  0.9160678600000000   0.1028828600000000  0.9439355100000000  0.2985502000000000   0.8303452300000000  0.7500000000000000  0.0839321400000000   0.3303452300000000  0.7500000000000000  0.4160678600000000   0.8250424300000000  0.9548060000000000  0.3853497600000000   0.1028828600000000  0.5560644900000000  0.2985502000000000   0.1749575700000000  0.0451940000000000  0.6146502400000000   0.8250424300000000  0.5451940000000000  0.3853497600000000vasp-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     2     3     2 0.000 0.000 0.000