# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/760b982d-3560-42ba-b826-58f2c27452db/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 K2Ho4Cu4S9 / Cm (8) / materials id 680679](https://mdr.nims.go.jp/datasets/9e848cfb-263a-4b70-b0e4-84157d2d5963)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  54</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 K Ho Cu S   1.0    13.5232862699999998    0.0000000000000000    0.0095573500000000     0.0000000000000000    3.8762685000000001    0.0000000000000000    -5.2425279299999996    0.0000000000000000   14.6455836799999997 K Ho Cu S   4   8   8  18Direct   0.5282168500000000  0.5000000000000000  0.7697602900000000   0.4703841800000000  0.5000000000000000  0.2294583100000000   0.0282168500000000  0.0000000000000000  0.7697602900000000   0.9703841800000000  0.0000000000000000  0.2294583100000000   0.8447028700000000  0.5000000000000000  0.9451802400000000   0.2666478700000000  0.5000000000000000  0.3958916800000000   0.1539322400000000  0.5000000000000000  0.0540228700000000   0.7319109600000000  0.5000000000000000  0.6033116100000000   0.3447028700000000  0.0000000000000000  0.9451802400000000   0.7666478700000000  0.0000000000000000  0.3958916800000000   0.6539322400000001  0.0000000000000000  0.0540228700000000   0.2319109600000000  0.0000000000000000  0.6033116100000000   0.2457898100000000  0.0000000000000000  0.2295952200000000   0.4272513900000000  0.0000000000000000  0.5364708700000000   0.7528123600000001  0.0000000000000000  0.7696042000000000   0.5713039500000000  0.0000000000000000  0.4627403500000000   0.7457898100000000  0.5000000000000000  0.2295952200000000   0.9272513900000000  0.5000000000000000  0.5364708700000000   0.2528123600000000  0.5000000000000000  0.7696042000000000   0.0713039500000000  0.5000000000000000  0.4627403500000000   0.1495084600000000  0.5000000000000000  0.2215730200000000   0.8490874100000000  0.5000000000000000  0.7776149600000000   0.6068523400000000  0.0000000000000000  0.6260375300000001   0.3917117100000000  0.0000000000000000  0.3731751600000000   0.2990561100000000  0.0000000000000000  0.1032789500000000   0.3623212000000000  0.5000000000000000  0.5764542800000000   0.4993178000000000  0.5000000000000000  0.9995852400000000   0.6995776100000000  0.0000000000000000  0.8959310700000001   0.6362370700000000  0.5000000000000000  0.4227521500000000   0.6495084600000001  0.0000000000000000  0.2215730200000000   0.3490874100000000  0.0000000000000000  0.7776149600000000   0.1068523400000000  0.5000000000000000  0.6260375300000001   0.8917117100000000  0.5000000000000000  0.3731751600000000   0.7990561100000000  0.5000000000000000  0.1032789500000000   0.8623212000000000  0.0000000000000000  0.5764542800000000   0.9993178000000000  0.0000000000000000  0.9995852400000000   0.1995776100000000  0.5000000000000000  0.8959310700000001   0.1362370700000000  0.0000000000000000  0.4227521500000000vasp-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     2     5     1 0.000 0.000 0.000