# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1f9a69f2-2973-4d35-8461-e1ed83d90801/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 Nb3H12C4NCl9 / P-3m1 (164) / materials id 569921](https://mdr.nims.go.jp/datasets/280a0949-51a1-4581-9bb5-75f691e711cd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>   4</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  36</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Nb H C N Cl   1.0    10.9144451399999998    0.0000000000000000    0.0000000000000000    -5.4572225699999999    9.4521867600000000   -0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6500846599999992 Nb H C N Cl   6  24   8   2  18Direct   0.9077752900000000  0.0922247100000000  0.8570198400000000   0.0922247100000000  0.1844494300000000  0.1429801600000000   0.1844494300000000  0.0922247100000000  0.8570198400000000   0.9077752900000000  0.8155505700000000  0.8570198400000000   0.8155505700000000  0.9077752900000000  0.1429801600000000   0.0922247100000000  0.9077752900000000  0.1429801600000000   0.5931651400000000  0.1863302700000000  0.4778775600000000   0.4068348600000000  0.8136697300000000  0.5221224400000000   0.4433358600000000  0.7216679300000000  0.9208788000000000   0.7216679300000000  0.2783320700000000  0.0791212000000000   0.2783320700000000  0.7216679300000000  0.9208788000000000   0.5173303100000000  0.6479499200000001  0.6920779800000000   0.1863302700000000  0.5931651400000000  0.5221224400000000   0.2783320700000000  0.5566641400000000  0.9208788000000000   0.8693803900000000  0.3520500800000000  0.3079220200000000   0.4826696900000000  0.3520500800000000  0.3079220200000000   0.4826696900000000  0.1306196100000000  0.3079220200000000   0.6479499200000001  0.5173303100000000  0.3079220200000000   0.7216679300000000  0.4433358600000000  0.0791212000000000   0.5931651400000000  0.4068348600000000  0.4778775600000000   0.1306196100000000  0.6479499200000001  0.6920779800000000   0.8693803900000000  0.5173303100000000  0.3079220200000000   0.3520500800000000  0.4826696900000000  0.6920779800000000   0.5173303100000000  0.8693803900000000  0.6920779800000000   0.5566641400000000  0.2783320700000000  0.0791212000000000   0.8136697300000000  0.4068348600000000  0.4778775600000000   0.6479499200000001  0.1306196100000000  0.3079220200000000   0.4068348600000000  0.5931651400000000  0.5221224400000000   0.3520500800000000  0.8693803900000000  0.6920779800000000   0.1306196100000000  0.4826696900000000  0.6920779800000000   0.8154260400000000  0.4077130300000000  0.3506852000000000   0.6666666700000000  0.3333333300000000  0.1206421200000000   0.5922869700000000  0.4077130300000000  0.3506852000000000   0.5922869700000000  0.1845739600000000  0.3506852000000000   0.4077130300000000  0.5922869700000000  0.6493148000000000   0.3333333300000000  0.6666666700000000  0.8793578800000000   0.1845739600000000  0.5922869700000000  0.6493148000000000   0.4077130300000000  0.8154260400000000  0.6493148000000000   0.6666666700000000  0.3333333300000000  0.2928546700000000   0.3333333300000000  0.6666666700000000  0.7071453300000000   0.2078725200000000  0.1039362400000000  0.3226910100000000   0.0000000000000000  0.6863353900000000  0.0000000000000000   0.1039362400000000  0.8960637600000000  0.6773089900000000   0.8003787700000000  0.1996212300000000  0.6943945600000000   0.8960637600000000  0.1039362400000000  0.3226910100000000   0.1996212300000000  0.8003787700000000  0.3056054400000000   0.3136646100000000  0.0000000000000000  0.0000000000000000   0.3136646100000000  0.3136646100000000  0.0000000000000000   0.3992424700000000  0.1996212300000000  0.6943945600000000   0.1996212300000000  0.3992424700000000  0.3056054400000000   0.8003787700000000  0.6007575300000000  0.6943945600000000   0.6863353900000000  0.0000000000000000  0.0000000000000000   0.6007575300000000  0.8003787700000000  0.3056054400000000   0.0000000000000000  0.3136646100000000  0.0000000000000000   0.7921274800000000  0.8960637600000000  0.6773089900000000   0.8960637600000000  0.7921274800000000  0.3226910100000000   0.1039362400000000  0.2078725200000000  0.6773089900000000   0.6863353900000000  0.6863353900000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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