# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5d18ba52-3414-4d06-a09c-6c19707f28ef/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 K4Nb2S11 / Pca2_1 (29) / materials id 15148](https://mdr.nims.go.jp/datasets/93b07995-c54d-4f0f-b580-a1d94ced158d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  88</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 S K Nb   1.0    13.1986299099999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4557192700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.8461374799999994 S K Nb  44  16   8Direct   0.4161931900000000  0.2532087000000000  0.9600244700000000   0.5838068100000000  0.7467912999999999  0.4600244700000000   0.9161931900000000  0.7467912999999999  0.9600244700000000   0.0838068100000000  0.2532087000000000  0.4600244700000000   0.6828055100000000  0.2505781500000000  0.9171992100000000   0.3171944900000000  0.7494218500000001  0.4171992100000000   0.1828055100000000  0.7494218500000001  0.9171992100000000   0.8171944900000000  0.2505781500000000  0.4171992100000000   0.6617225200000000  0.0112042200000000  0.9734347000000000   0.3382774800000000  0.9887957800000000  0.4734347000000000   0.1617225200000000  0.9887957800000000  0.9734347000000000   0.8382774800000000  0.0112042200000000  0.4734347000000000   0.5211532900000000  0.4653839200000000  0.1291989700000000   0.4788467100000000  0.5346160799999999  0.6291989700000000   0.0211532900000000  0.5346160799999999  0.1291989700000000   0.9788467100000000  0.4653839200000000  0.6291989700000000   0.5661485200000000  0.4026468900000000  0.3170670900000000   0.6011547400000000  0.5779744200000000  0.0409616500000000   0.1011547400000000  0.4220255800000000  0.0409616500000000   0.8988452600000000  0.5779744200000000  0.5409616500000001   0.4557889100000000  0.2472819000000000  0.2652700500000000   0.5442110900000000  0.7527181000000001  0.7652700500000000   0.9557889100000000  0.7527181000000001  0.2652700500000000   0.0442110900000000  0.2472819000000000  0.7652700500000000   0.9799920400000000  0.0233000000000000  0.6203339299999999   0.0200079600000000  0.9767000000000000  0.1203339300000000   0.4799920400000000  0.9767000000000000  0.6203339299999999   0.5200079600000000  0.0233000000000000  0.1203339300000000   0.7572341300000001  0.2266488900000000  0.6050563799999999   0.2427658700000000  0.7733511100000000  0.1050563800000000   0.2572341300000000  0.7733511100000000  0.6050563799999999   0.7427658699999999  0.2266488900000000  0.1050563800000000   0.7338725100000000  0.4063086900000000  0.6920354200000001   0.2661274900000000  0.5936913100000001  0.1920354200000000   0.2338725100000000  0.5936913100000001  0.6920354200000001   0.7661274900000000  0.4063086900000000  0.1920354200000000   0.8091010400000000  0.9729306900000000  0.7762892100000001   0.1908989600000000  0.0270693100000000  0.2762892100000000   0.3091010400000000  0.0270693100000000  0.7762892100000001   0.6908989600000000  0.9729306900000000  0.2762892100000000   0.9338514800000000  0.4026468900000000  0.8170670900000000   0.0661485200000000  0.5973531100000000  0.3170670900000000   0.4338514800000000  0.5973531100000000  0.8170670900000000   0.3988452600000000  0.4220255800000000  0.5409616500000001   0.7760376099999999  0.6531807100000000  0.3726599500000000   0.2239623900000000  0.3468192900000000  0.8726599500000000   0.2760376100000000  0.3468192900000000  0.3726599500000000   0.7239623900000001  0.6531807100000000  0.8726599500000000   0.5843722400000000  0.1832801000000000  0.4714011000000000   0.4156277600000000  0.8167199000000001  0.9714011000000000   0.0843722400000000  0.8167199000000001  0.4714011000000000   0.9156277600000000  0.1832801000000000  0.9714011000000000   0.4636926900000000  0.7910233500000000  0.2710469800000000   0.5363073100000000  0.2089766500000000  0.7710469799999999   0.9636926900000000  0.2089766500000000  0.2710469800000000   0.0363073100000000  0.7910233500000000  0.7710469799999999   0.2884573800000000  0.2014092000000000  0.1191550100000000   0.7115426200000000  0.7985907999999999  0.6191550100000001   0.7884573800000000  0.7985907999999999  0.1191550100000000   0.2115426200000000  0.2014092000000000  0.6191550100000001   0.5616091999999999  0.2577641800000000  0.0254550900000000   0.4383908000000000  0.7422358200000000  0.5254550900000000   0.0616092000000000  0.7422358200000000  0.0254550900000000   0.9383908000000000  0.2577641800000000  0.5254550900000000   0.6227337399999999  0.2016621800000000  0.2116108200000000   0.3772662600000000  0.7983378200000000  0.7116108200000000   0.1227337400000000  0.7983378200000000  0.2116108200000000   0.8772662600000000  0.2016621800000000  0.7116108200000000vasp-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     3     1 0.000 0.000 0.000