# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/60703ab8-9ebd-42c2-8746-f482741ad2cd/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 NaHf2CuSe5 / Cmcm (63) / materials id 571189](https://mdr.nims.go.jp/datasets/47be6019-0252-4ff3-b002-493c092acfba)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </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>  80</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 Na Hf Cu Se   1.0     3.7540615100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.5836022399999994    0.0000000000000000     0.0000000000000000   -0.0000000000000000   16.0359930199999994 Na Hf Cu Se   4   8   4  20Direct   0.0000000000000000  0.9730288300000000  0.7500000000000000   0.5000000000000000  0.5269711699999999  0.2500000000000000   0.5000000000000000  0.4730288300000000  0.7500000000000000   0.0000000000000000  0.0269711700000000  0.2500000000000000   0.0000000000000000  0.7871362500000000  0.4011283300000000   0.5000000000000000  0.7128637500000000  0.9011283300000000   0.0000000000000000  0.7871362500000000  0.0988716700000000   0.5000000000000000  0.7128637500000000  0.5988716700000001   0.5000000000000000  0.2871362500000000  0.4011283300000000   0.0000000000000000  0.2128637500000000  0.9011283300000000   0.5000000000000000  0.2871362500000000  0.0988716700000000   0.0000000000000000  0.2128637500000000  0.5988716700000001   0.0000000000000000  0.6826718500000000  0.7500000000000000   0.5000000000000000  0.8173281500000000  0.2500000000000000   0.5000000000000000  0.1826718500000000  0.7500000000000000   0.0000000000000000  0.3173281500000000  0.2500000000000000   0.0000000000000000  0.8448138500000000  0.9406659400000000   0.5000000000000000  0.6551861500000000  0.4406659400000000   0.0000000000000000  0.7033227300000000  0.2500000000000000   0.0000000000000000  0.5791058900000000  0.8710378200000000   0.0000000000000000  0.8448138500000000  0.5593340600000001   0.5000000000000000  0.9208941100000000  0.3710378200000000   0.5000000000000000  0.9208941100000000  0.1289621800000000   0.0000000000000000  0.5791058900000000  0.6289621800000000   0.5000000000000000  0.6551861500000000  0.0593340600000000   0.5000000000000000  0.7966772700000000  0.7500000000000000   0.5000000000000000  0.3448138500000000  0.9406659400000000   0.0000000000000000  0.1551861500000000  0.4406659400000000   0.5000000000000000  0.2033227300000000  0.2500000000000000   0.5000000000000000  0.0791058900000000  0.8710378200000000   0.5000000000000000  0.3448138500000000  0.5593340600000001   0.0000000000000000  0.4208941100000000  0.3710378200000000   0.0000000000000000  0.4208941100000000  0.1289621800000000   0.5000000000000000  0.0791058900000000  0.6289621800000000   0.0000000000000000  0.1551861500000000  0.0593340600000000   0.0000000000000000  0.2966772700000000  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     5     1     1 0.000 0.000 0.000