# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c6067caf-8d4d-44d0-a5ad-dd016d3bfc39/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 KBiP2S7 / P2_1/c (14) / materials id 23572](https://mdr.nims.go.jp/datasets/d608f938-e057-42f6-adf8-661548f587c6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  56</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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 P S K Bi   1.0     9.5471208599999997    0.0000000000000000    0.0124350000000000     0.0000000000000000   12.3328346199999999    0.0000000000000000    -0.0546248800000000    0.0000000000000000    9.0171089700000007 P S K Bi   8  28   4   4Direct   0.2248311600000000  0.3951946000000000  0.9775623100000000   0.7751688400000000  0.8951946000000000  0.5224376900000001   0.7751688400000000  0.6048054000000000  0.0224376900000000   0.2248311600000000  0.1048054000000000  0.4775623100000000   0.6823885000000001  0.4634638100000000  0.6995980700000000   0.3176115000000000  0.9634638100000000  0.8004019300000000   0.3176115000000000  0.5365361900000001  0.3004019300000000   0.6823885000000001  0.0365361900000000  0.1995980700000000   0.6521626200000000  0.1943785400000000  0.1491989200000000   0.3478373800000000  0.6943785400000000  0.3508010800000000   0.3478373800000000  0.8056214600000000  0.8508010800000000   0.6521626200000000  0.3056214600000000  0.6491989200000000   0.1240888100000000  0.2900415200000000  0.1125532800000000   0.8759111900000001  0.7900415199999999  0.3874467200000000   0.8759111900000001  0.7099584800000001  0.8874467200000000   0.1240888100000000  0.2099584800000000  0.6125532800000000   0.1629466300000000  0.0282962700000000  0.9268171000000001   0.8370533700000000  0.5282962700000000  0.5731828999999999   0.8370533700000000  0.9717037300000000  0.0731829000000000   0.1629466300000000  0.4717037300000000  0.4268171000000000   0.4117523100000000  0.1728885200000000  0.4240379800000000   0.5882476900000000  0.6728885200000000  0.0759620200000000   0.5882476900000000  0.8271114800000000  0.5759620200000000   0.4117523100000000  0.3271114800000000  0.9240379800000000   0.5072758300000000  0.9434454000000000  0.1827292900000000   0.4927241700000000  0.4434454000000000  0.3172707100000000   0.4927241700000000  0.0565546000000000  0.8172707100000001   0.5072758300000000  0.5565546000000000  0.6827292899999999   0.2498949200000000  0.5507523900000000  0.0766591000000000   0.7501050800000000  0.0507523900000000  0.4233409000000000   0.7501050800000000  0.4492476100000000  0.9233409000000000   0.2498949200000000  0.9492476100000000  0.5766591000000000   0.1252180400000000  0.0557515400000000  0.2902580800000000   0.8747819600000000  0.5557515399999999  0.2097419200000000   0.8747819600000000  0.9442484600000000  0.7097419200000000   0.1252180400000000  0.4442484600000000  0.7902580800000000   0.8880622400000000  0.3081638700000000  0.3722533300000000   0.1119377600000000  0.8081638700000000  0.1277466700000000   0.1119377600000000  0.6918361300000000  0.6277466700000001   0.8880622400000000  0.1918361300000000  0.8722533299999999   0.3487470200000000  0.3616563400000000  0.6121380500000000   0.6512529800000000  0.8616563400000000  0.8878619500000000   0.6512529800000000  0.6383436600000000  0.3878619500000000   0.3487470200000000  0.1383436600000000  0.1121380500000000vasp-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     2     2     2 0.000 0.000 0.000