# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f8480201-ad7d-4b72-bb29-ce1c3d1fbba0/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 Ho2Sn3(PbS4)3 / Pmc2_1 (26) / materials id 559287](https://mdr.nims.go.jp/datasets/85829f23-af84-434c-95ac-6890fd77f8a6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>    <rc><c>  18</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  18</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  72</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 = 336.295700     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 Ho Sn Pb S   1.0     3.8720313900000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   20.0326867600000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.4265193899999993 Ho Sn Pb S   4   6   6  24Direct   0.0000000000000000  0.8926869100000000  0.8671210400000000   0.0000000000000000  0.1073130900000000  0.3671210400000000   0.0000000000000000  0.5881047300000000  0.5512544699999999   0.0000000000000000  0.4118952700000000  0.0512544700000000   0.5000000000000000  0.0900128900000000  0.6758929200000000   0.5000000000000000  0.7500669700000000  0.6923811400000000   0.5000000000000000  0.5717139600000001  0.2035702800000000   0.5000000000000000  0.2499330300000000  0.1923811400000000   0.5000000000000000  0.4282860400000000  0.7035702800000000   0.5000000000000000  0.9099871100000000  0.1758929200000000   0.0000000000000000  0.7380382000000000  0.2861822500000000   0.0000000000000000  0.0834967200000000  0.9901871000000000   0.0000000000000000  0.9165032800000000  0.4901871000000000   0.0000000000000000  0.2619618000000000  0.7861822500000000   0.0000000000000000  0.6194785500000000  0.9243760700000000   0.0000000000000000  0.3805214500000000  0.4243760700000000   0.5000000000000000  0.3624776800000000  0.8932143900000000   0.5000000000000000  0.6773468300000001  0.0971162200000000   0.5000000000000000  0.6375223200000000  0.3932143900000000   0.5000000000000000  0.3749840600000000  0.2156685800000000   0.0000000000000000  0.1610083700000000  0.5916558400000000   0.5000000000000000  0.8762934800000000  0.6993480599999999   0.0000000000000000  0.9829476700000001  0.2571632900000000   0.5000000000000000  0.1600132500000000  0.8587308200000000   0.0000000000000000  0.0170523300000000  0.7571632900000000   0.0000000000000000  0.4983736500000000  0.7545665300000000   0.5000000000000000  0.1237065200000000  0.1993480600000000   0.5000000000000000  0.6250159399999999  0.7156685800000000   0.5000000000000000  0.9674665400000000  0.9782963099999999   0.5000000000000000  0.5092141800000001  0.0098380100000000   0.0000000000000000  0.7564575300000000  0.8461040200000001   0.5000000000000000  0.4907858200000000  0.5098380100000000   0.5000000000000000  0.3226531700000000  0.5971162200000000   0.0000000000000000  0.8389916300000000  0.0916558400000000   0.0000000000000000  0.7362854599999999  0.5465326400000000   0.5000000000000000  0.8399867500000000  0.3587308200000000   0.0000000000000000  0.2435424700000000  0.3461040200000000   0.0000000000000000  0.5016263500000000  0.2545665300000000   0.5000000000000000  0.0325334600000000  0.4782963100000000   0.0000000000000000  0.2637145400000000  0.0465326400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2 0.000 0.000 0.000