# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ae351863-ed51-47f7-88cc-be6e2e6bd7ce/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 KScAs2(HO4)2 / C2/c (15) / materials id 695800](https://mdr.nims.go.jp/datasets/cd79f998-8574-4ac6-8600-6ea4b466235e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 K Sc As H O   1.0     8.5122635800000008    0.0000000000000000    0.0984225600000000     0.0000000000000000   10.5598366800000001    0.0000000000000000    -3.1872369400000000    0.0000000000000000    8.5775218700000000 K Sc As H O   4   4   8   8  32Direct   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.3543269800000000  0.7500000000000000   0.5000000000000000  0.6456730200000000  0.2500000000000000   0.0000000000000000  0.8543269800000000  0.7500000000000000   0.0000000000000000  0.1456730200000000  0.2500000000000000   0.2218456900000000  0.0935171500000000  0.6365470799999999   0.7781543100000000  0.0935171500000000  0.8634529200000001   0.7781543100000000  0.9064828500000000  0.3634529200000000   0.2218456900000000  0.9064828500000000  0.1365470800000000   0.7218456900000000  0.5935171500000000  0.6365470799999999   0.2781543100000000  0.5935171500000000  0.8634529200000001   0.2781543100000000  0.4064828500000000  0.3634529200000000   0.7218456900000000  0.4064828500000000  0.1365470800000000   0.2998056600000000  0.0094935900000000  0.4420103400000000   0.7001943400000000  0.0094935900000000  0.0579896600000000   0.7001943400000000  0.9905064099999999  0.5579896600000001   0.2998056600000000  0.9905064099999999  0.9420103399999999   0.7998056600000000  0.5094935900000002  0.4420103400000000   0.2001943400000000  0.5094935900000002  0.0579896600000000   0.2001943400000000  0.4905064100000000  0.5579896600000001   0.7998056600000000  0.4905064100000000  0.9420103399999999   0.3191320100000000  0.2214256600000000  0.7338596600000000   0.6808679900000000  0.2214256600000000  0.7661403400000000   0.6808679900000000  0.7785743400000000  0.2661403400000000   0.3191320100000000  0.7785743400000000  0.2338596600000000   0.1812837800000000  0.9996081200000000  0.7695859400000000   0.8187162200000000  0.9996081200000000  0.7304140600000000   0.8187162200000000  0.0003918800000000  0.2304140600000000   0.1812837800000000  0.0003918800000000  0.2695859400000000   0.5498327700000001  0.6366981600000000  0.4897669100000000   0.4501672300000000  0.6366981600000000  0.0102330900000000   0.4501672300000000  0.3633018400000000  0.5102330899999998   0.5498327700000001  0.3633018400000000  0.9897669100000001   0.3516886400000000  0.0085880400000000  0.5614732900000000   0.6483113600000000  0.0085880400000000  0.9385267100000000   0.6483113600000000  0.9914119600000000  0.4385267100000000   0.3516886400000000  0.9914119600000000  0.0614732900000000   0.8191320100000000  0.7214256600000000  0.7338596600000000   0.1808679900000000  0.7214256600000000  0.7661403400000000   0.1808679900000000  0.2785743400000000  0.2661403400000000   0.8191320100000000  0.2785743400000000  0.2338596600000000   0.6812837800000000  0.4996081200000000  0.7695859400000000   0.3187162200000000  0.4996081200000000  0.7304140600000000   0.3187162200000000  0.5003918800000000  0.2304140600000000   0.6812837800000000  0.5003918800000000  0.2695859400000000   0.0498327700000000  0.1366981600000000  0.4897669100000000   0.9501672300000000  0.1366981600000000  0.0102330900000000   0.9501672300000000  0.8633018400000000  0.5102330899999998   0.0498327700000000  0.8633018400000000  0.9897669100000001   0.8516886400000000  0.5085880400000000  0.5614732900000000   0.1483113600000000  0.5085880400000000  0.9385267100000000   0.1483113600000000  0.4914119600000000  0.4385267100000000   0.8516886400000000  0.4914119600000000  0.0614732900000000vasp-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     3     2     2 0.000 0.000 0.000