# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/82d25989-6e7d-427e-a8fd-9b9cb01fc811/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 K2NbCuSe4 / Fddd (70) / materials id 9003](https://mdr.nims.go.jp/datasets/3d639c8c-6167-48b3-a5d9-abb53e229841)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 K Cu Se Nb   1.0     5.6887768599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.3907804899999991    0.0000000000000000     0.0000000000000000    0.0000000000000000   23.7778087000000014 K Cu Se Nb  16   8  32   8Direct   0.0000000000000000  0.5000000000000000  0.6799981100000000   0.5000000000000000  0.5000000000000000  0.8200018900000000   0.2500000000000000  0.7500000000000000  0.5700018900000000   0.7500000000000000  0.7500000000000000  0.4299981100000000   0.0000000000000000  0.0000000000000000  0.1799981100000000   0.5000000000000000  0.0000000000000000  0.3200018900000000   0.2500000000000000  0.2500000000000000  0.0700018900000000   0.7500000000000000  0.2500000000000000  0.9299981100000000   0.5000000000000000  0.5000000000000000  0.1799981100000000   0.0000000000000000  0.5000000000000000  0.3200018900000000   0.7500000000000000  0.7500000000000000  0.0700018900000000   0.2500000000000000  0.7500000000000000  0.9299981100000000   0.5000000000000000  0.0000000000000000  0.6799981100000000   0.0000000000000000  0.0000000000000000  0.8200018900000000   0.7500000000000000  0.2500000000000000  0.5700018900000000   0.2500000000000000  0.2500000000000000  0.4299981100000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.4988827300000000  0.6458320399999999  0.6922156300000000   0.0011172700000000  0.8541679600000001  0.6922156300000000   0.7511172699999999  0.6041679600000001  0.5577843700000000   0.7511172699999999  0.3958320400000000  0.4422156300000000   0.2488827300000000  0.6041679600000001  0.4422156300000000   0.2488827300000000  0.3958320400000000  0.5577843700000000   0.0011172700000000  0.6458320399999999  0.8077843700000000   0.4988827300000000  0.8541679600000001  0.8077843700000000   0.4988827300000000  0.1458320400000000  0.1922156300000000   0.0011172700000000  0.3541679600000000  0.1922156300000000   0.7511172699999999  0.1041679600000000  0.0577843700000000   0.7511172699999999  0.8958320399999999  0.9422156300000000   0.2488827300000000  0.1041679600000000  0.9422156300000000   0.2488827300000000  0.8958320399999999  0.0577843700000000   0.0011172700000000  0.1458320400000000  0.3077843700000000   0.4988827300000000  0.3541679600000000  0.3077843700000000   0.9988827300000001  0.6458320399999999  0.1922156300000000   0.5011172699999999  0.8541679600000001  0.1922156300000000   0.2511172700000000  0.6041679600000001  0.0577843700000000   0.2511172700000000  0.3958320400000000  0.9422156300000000   0.7488827300000001  0.6041679600000001  0.9422156300000000   0.7488827300000001  0.3958320400000000  0.0577843700000000   0.5011172699999999  0.6458320399999999  0.3077843700000000   0.9988827300000001  0.8541679600000001  0.3077843700000000   0.9988827300000001  0.1458320400000000  0.6922156300000000   0.5011172699999999  0.3541679600000000  0.6922156300000000   0.2511172700000000  0.1041679600000000  0.5577843700000000   0.2511172700000000  0.8958320399999999  0.4422156300000000   0.7488827300000001  0.1041679600000000  0.4422156300000000   0.7488827300000001  0.8958320399999999  0.5577843700000000   0.5011172699999999  0.1458320400000000  0.8077843700000000   0.9988827300000001  0.3541679600000000  0.8077843700000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     1     1 0.000 0.000 0.000