# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b2a2e07d-f967-4069-a3e9-ba82fa05749a/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 KScH4(C2O5)2 / P6_222 (180) / materials id 554515](https://mdr.nims.go.jp/datasets/450094bf-65d1-4f3c-b921-ddbd56a9209c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   3</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   3</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  12</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  12</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  30</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 H C O   1.0     8.7725124500000007    0.0000000000000000    0.0000000000000000    -4.3862562399999998    7.5972186500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6187830400000003 K Sc H C O   3   3  12  12  30Direct   0.0000000000000000  0.0000000000000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.8333333300000000   0.0000000000000000  0.5000000000000000  0.1666666700000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.8333333300000000   0.3501653800000000  0.2496574100000000  0.3517626100000000   0.7503425900000000  0.6498346200000000  0.3149040500000000   0.6498346200000000  0.8994920500000000  0.9815707200000000   0.8994920500000000  0.6498346200000000  0.6850959500000000   0.8994920500000000  0.2496574100000000  0.6482373900000000   0.1005079500000000  0.7503425900000000  0.6482373900000000   0.1005079500000000  0.3501653800000000  0.6850959500000000   0.7503425900000000  0.1005079500000000  0.0184292800000000   0.2496574100000000  0.3501653800000000  0.3149040500000000   0.2496574100000000  0.8994920500000000  0.0184292800000000   0.3501653800000000  0.1005079500000000  0.9815707200000000   0.6498346200000000  0.7503425900000000  0.3517626100000000   0.2101682500000000  0.7898317500000001  0.3333333300000000   0.6209264500000000  0.3104632200000000  0.6666666700000000   0.3104632200000000  0.6209264500000000  0.0000000000000000   0.6895367800000001  0.3104632200000000  0.3333333300000000   0.6895367800000001  0.3790735500000000  0.0000000000000000   0.7898317500000001  0.5796635200000000  0.0000000000000000   0.7898317500000001  0.2101682500000000  0.3333333300000000   0.3790735500000000  0.6895367800000001  0.6666666700000000   0.5796635200000000  0.7898317500000001  0.6666666700000000   0.2101682500000000  0.4203364800000000  0.0000000000000000   0.4203364800000000  0.2101682500000000  0.6666666700000000   0.3104632200000000  0.6895367800000001  0.3333333300000000   0.3070530000000000  0.5500009400000000  0.7258705900000000   0.0000000000000000  0.2328385800000000  0.6666666700000000   0.6929470000000000  0.2429479500000000  0.6074627400000000   0.2429479500000000  0.5500009400000000  0.2741294100000000   0.0000000000000000  0.7671614200000000  0.6666666700000000   0.7347948200000001  0.0798737900000000  0.3999397700000000   0.2328385800000000  0.0000000000000000  0.0000000000000000   0.5500009400000000  0.3070530000000000  0.9407960700000000   0.6549210200000000  0.7347948200000001  0.7332731000000000   0.7671614200000000  0.7671614200000000  0.3333333300000000   0.6549210200000000  0.9201262100000001  0.6000602300000000   0.4499990600000000  0.7570520500000000  0.3925372600000000   0.0798737900000000  0.7347948200000001  0.2667269000000000   0.3450789800000000  0.2652051800000000  0.7332731000000000   0.7347948200000001  0.6549210200000000  0.9333935700000000   0.0798737900000000  0.3450789800000000  0.0666064300000000   0.9201262100000001  0.6549210200000000  0.0666064300000000   0.2652051800000000  0.9201262100000001  0.3999397700000000   0.9201262100000001  0.2652051800000000  0.2667269000000000   0.2328385800000000  0.2328385800000000  0.3333333300000000   0.2429479500000000  0.6929470000000000  0.0592039300000000   0.5500009400000000  0.2429479500000000  0.3925372600000000   0.3070530000000000  0.7570520500000000  0.6074627400000000   0.2652051800000000  0.3450789800000000  0.9333935700000000   0.4499990600000000  0.6929470000000000  0.9407960700000000   0.7671614200000000  0.0000000000000000  0.0000000000000000   0.7570520500000000  0.4499990600000000  0.2741294100000000   0.6929470000000000  0.4499990600000000  0.7258705900000000   0.3450789800000000  0.0798737900000000  0.6000602300000000   0.7570520500000000  0.3070530000000000  0.0592039300000000vasp-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     3     2 0.000 0.000 0.000