# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5e63d4b4-0fbc-466f-a96f-c9a0396ab742/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 NaNb(CuS2)2 / Ama2 (40) / materials id 6181](https://mdr.nims.go.jp/datasets/1937ec36-7488-4990-87b1-9e760367693b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 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 Na S Cu Nb   1.0     7.3268058299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.6861828699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4567289099999998 Na S Cu Nb   4  16   8   4Direct   0.7500000000000000  0.8284091000000000  0.8966765800000001   0.2500000000000000  0.6715909000000000  0.3966765800000000   0.7500000000000000  0.3284091000000000  0.3966765800000000   0.2500000000000000  0.1715909000000000  0.8966765800000001   0.7500000000000000  0.7146025800000000  0.5287623100000001   0.2500000000000000  0.7853974200000000  0.0287623100000000   0.0029768100000000  0.6073688600000000  0.0158290300000000   0.9970231899999999  0.8926311400000000  0.5158290300000000   0.2500000000000000  0.9955915600000000  0.0061846400000000   0.7500000000000000  0.5044084400000000  0.5061846400000001   0.5029768100000001  0.8926311400000000  0.5158290300000000   0.4970231900000000  0.6073688600000000  0.0158290300000000   0.7500000000000000  0.2146025800000000  0.0287623100000000   0.2500000000000000  0.2853974200000000  0.5287623100000001   0.0029768100000000  0.1073688600000000  0.5158290300000000   0.9970231899999999  0.3926311400000000  0.0158290300000000   0.2500000000000000  0.4955915600000000  0.5061846400000001   0.7500000000000000  0.0044084400000000  0.0061846400000000   0.5029768100000001  0.3926311400000000  0.0158290300000000   0.4970231900000000  0.1073688600000000  0.5158290300000000   0.0000000000000000  0.5000000000000000  0.2489775900000000   0.5000000000000000  0.5000000000000000  0.2489775900000000   0.7500000000000000  0.6069836600000000  0.7664604699999999   0.2500000000000000  0.8930163400000000  0.2664604700000000   0.0000000000000000  0.0000000000000000  0.7489775900000000   0.5000000000000000  0.0000000000000000  0.7489775900000000   0.7500000000000000  0.1069836600000000  0.2664604700000000   0.2500000000000000  0.3930163400000000  0.7664604699999999   0.7500000000000000  0.6144181399999999  0.2673803300000000   0.2500000000000000  0.8855818600000001  0.7673803299999999   0.7500000000000000  0.1144181400000000  0.7673803299999999   0.2500000000000000  0.3855818600000000  0.2673803300000000vasp-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     4 0.000 0.000 0.000