# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c5dd2d3e-984e-456b-8a15-a5355dac7981/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 KV(CuS2)2 / Ama2 (40) / materials id 6376](https://mdr.nims.go.jp/datasets/420f547e-d972-48b7-83be-77e646c7d8f4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</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>V </c><c>     50.94100000</c><c>     11.00000000</c><c>  PAW_PBE V_pv 07Sep2000                </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>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 S K V Cu   1.0     7.2248627599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.6424843799999991    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3138359599999996 S K V Cu  16   4   4   8Direct   0.5032503699999999  0.3904460500000000  0.7150343200000000   0.4967496300000000  0.1095539500000000  0.2150343200000000   0.2500000000000000  0.2090562700000000  0.7400212800000000   0.7500000000000000  0.2909437300000000  0.2400212800000000   0.2500000000000000  0.0071449000000000  0.7393472200000000   0.7500000000000000  0.4928551000000000  0.2393472200000000   0.9967496300000001  0.3904460500000000  0.7150343200000000   0.0032503700000000  0.1095539500000000  0.2150343200000000   0.5032503699999999  0.8904460500000000  0.2150343200000000   0.4967496300000000  0.6095539500000000  0.7150343200000000   0.2500000000000000  0.7090562700000000  0.2400212800000000   0.7500000000000000  0.7909437300000000  0.7400212800000000   0.2500000000000000  0.5071449000000000  0.2393472200000000   0.7500000000000000  0.9928551000000000  0.7393472200000000   0.9967496300000001  0.8904460500000000  0.2150343200000000   0.0032503700000000  0.6095539500000000  0.7150343200000000   0.2500000000000000  0.3174316400000000  0.2360427500000000   0.7500000000000000  0.1825683600000000  0.7360427500000000   0.2500000000000000  0.8174316400000000  0.7360427500000000   0.7500000000000000  0.6825683600000000  0.2360427500000000   0.2500000000000000  0.1103761900000000  0.9776565400000000   0.7500000000000000  0.3896238100000000  0.4776565400000000   0.2500000000000000  0.6103761900000000  0.4776565400000000   0.7500000000000000  0.8896238100000000  0.9776565400000000   0.5000000000000000  0.5000000000000000  0.4954277300000000   0.0000000000000000  0.5000000000000000  0.4954277300000000   0.2500000000000000  0.1083557200000000  0.4771557700000000   0.7500000000000000  0.3916442800000000  0.9771557700000000   0.5000000000000000  0.0000000000000000  0.9954277300000000   0.0000000000000000  0.0000000000000000  0.9954277300000000   0.2500000000000000  0.6083557200000000  0.9771557700000000   0.7500000000000000  0.8916442800000000  0.4771557700000000vasp-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