# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2329d6ec-89f9-4a45-9f97-325fcaabb3d8/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 Sb6Pb6S17 / P2_12_12 (18) / materials id 630376](https://mdr.nims.go.jp/datasets/e62ac630-638b-40e4-a56f-14c559c453e7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  68</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 Sb Pb S   1.0    15.2370886799999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   22.7652419200000011    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.9300203100000002 Sb Pb S  12  12  34Direct   0.8306282300000000  0.3995002400000000  0.5036783200000000   0.4351488900000000  0.9296950100000000  0.5117902800000000   0.9351488900000000  0.5703049900000000  0.4882097200000000   0.5546418399999999  0.7612793400000000  0.5074548000000000   0.0648511100000000  0.4296950100000000  0.4882097200000000   0.5648511100000000  0.0703049900000000  0.5117902800000000   0.3306282300000000  0.1004997600000000  0.4963216800000000   0.6693717699999999  0.8995002400000001  0.4963216800000000   0.0546418400000000  0.7387206600000000  0.4925452000000000   0.4453581600000000  0.2387206600000000  0.5074548000000000   0.9453581600000001  0.2612793400000000  0.4925452000000000   0.1693717700000000  0.6004997599999999  0.5036783200000000   0.1880522100000000  0.2940757600000000  0.0031660800000000   0.0819297300000000  0.1259804200000000  0.9971841299999999   0.8119477900000001  0.7059242400000000  0.0031660800000000   0.8018348500000000  0.0377516300000000  0.9916190800000000   0.6981651500000000  0.5377516300000000  0.0083809200000000   0.4180702700000000  0.6259804200000000  0.0028158700000000   0.9180702700000000  0.8740195800000000  0.9971841299999999   0.6880522099999999  0.2059242400000000  0.9968339200000000   0.3018348500000000  0.4622483700000000  0.0083809200000000   0.5819297299999999  0.3740195800000000  0.0028158700000000   0.1981651500000000  0.9622483700000000  0.9916190800000000   0.3119477900000000  0.7940757600000000  0.9968339200000000   0.4786196300000000  0.8498635400000000  0.9860048300000001   0.2868520100000000  0.8857820600000000  0.4916415400000000   0.0000000000000000  0.0000000000000000  0.7767501700000000   0.7868520100000000  0.6142179400000001  0.5083584600000000   0.6218389200000001  0.9942392000000000  0.9852123699999999   0.5000000000000000  0.5000000000000000  0.2232498300000000   0.2131479900000000  0.3857820600000000  0.5083584600000000   0.1860534200000000  0.0542703600000000  0.4888644700000000   0.4033914400000000  0.7218497400000000  0.4994502100000000   0.1218389200000000  0.5057608000000000  0.0147876300000000   0.9545927500000000  0.0706976700000000  0.4892864400000000   0.0964209000000000  0.8083826000000001  0.0116185900000000   0.7787140800000000  0.3333637800000000  0.0115084600000000   0.8781610800000000  0.4942392000000000  0.0147876300000000   0.8139465800000000  0.9457296400000000  0.4888644700000000   0.0454072500000000  0.9293023300000000  0.4892864400000000   0.2212859200000000  0.6666362200000000  0.0115084600000000   0.6860534200000000  0.4457296400000000  0.5111355300000000   0.0213803700000000  0.3498635400000000  0.0139951700000000   0.5966085600000000  0.2781502600000000  0.4994502100000000   0.5454072500000000  0.5706976699999999  0.5107135600000000   0.0966085600000000  0.2218497400000000  0.5005497900000000   0.2787140800000000  0.1666362200000000  0.9884915399999999   0.9786196300000000  0.6501364600000000  0.0139951700000000   0.5964209000000000  0.6916173999999999  0.9883814100000000   0.3781610800000000  0.0057608000000000  0.9852123699999999   0.7131479900000000  0.1142179400000000  0.4916415400000000   0.9035791000000000  0.1916174000000000  0.0116185900000000   0.4035791000000000  0.3083826000000000  0.9883814100000000   0.3139465800000000  0.5542703600000001  0.5111355300000000   0.7212859200000000  0.8333637800000000  0.9884915399999999   0.4545927500000000  0.4293023300000000  0.5107135600000000   0.9033914400000000  0.7781502600000000  0.5005497900000000   0.5213803699999999  0.1501364600000000  0.9860048300000001vasp-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     1     1     5 0.000 0.000 0.000