# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/44403d38-b753-46ee-af5a-dac8ab160ba9/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 K3Cu2(BiS2)5 / Pnnm (58) / materials id 556522](https://mdr.nims.go.jp/datasets/5f75d02f-8e2f-45d4-9f50-8fe0ce069c54)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  12</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  30</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  60</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 Cu Bi S   1.0    14.1827430799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.6090120900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.0000427399999996 K Cu Bi S   6   4  10  20Direct   0.9747382100000000  0.2466713400000000  0.5000000000000000   0.0252617900000000  0.7533286600000000  0.5000000000000000   0.4747382100000000  0.2533286600000000  0.0000000000000000   0.5252617900000001  0.7466713400000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2159677300000000  0.2437635700000000  0.0000000000000000   0.7159677300000000  0.2562364300000000  0.5000000000000000   0.2840322700000000  0.7437635700000000  0.5000000000000000   0.7840322700000000  0.7562364300000000  0.0000000000000000   0.7198977600000001  0.4048042600000000  0.0000000000000000   0.2326889900000000  0.3934637900000000  0.5000000000000000   0.2801022400000000  0.5951957400000000  0.0000000000000000   0.2673110100000000  0.8934637900000000  0.0000000000000000   0.7673110100000000  0.6065362100000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7326889900000000  0.1065362100000000  0.0000000000000000   0.2198977600000000  0.0951957400000000  0.5000000000000000   0.7801022399999999  0.9048042600000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8000492900000000  0.2661912700000000  0.0000000000000000   0.1236235000000000  0.9457221800000000  0.5000000000000000   0.3000492900000000  0.2338087300000000  0.5000000000000000   0.8763765000000000  0.0542778200000000  0.5000000000000000   0.6624326800000000  0.9647401100000000  0.0000000000000000   0.4061454300000000  0.6407295300000000  0.5000000000000000   0.1999507100000000  0.7338087300000000  0.0000000000000000   0.3375673200000000  0.0352598900000000  0.0000000000000000   0.9061454300000000  0.8592704700000000  0.0000000000000000   0.1624326800000000  0.5352598900000001  0.5000000000000000   0.1173086000000000  0.3493041300000000  0.0000000000000000   0.8826914000000000  0.6506958700000001  0.0000000000000000   0.3763765000000000  0.4457221800000000  0.0000000000000000   0.8375673200000000  0.4647401100000000  0.5000000000000000   0.0938545700000000  0.1407295300000000  0.0000000000000000   0.6173086000000000  0.1506958700000000  0.5000000000000000   0.6236235000000000  0.5542778200000000  0.0000000000000000   0.6999507100000000  0.7661912700000000  0.5000000000000000   0.3826914000000000  0.8493041299999999  0.5000000000000000   0.5938545700000000  0.3592704700000000  0.5000000000000000vasp-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     1     1     5 0.000 0.000 0.000