# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5777861e-72e7-4ef1-8a1e-f30a42f65ba8/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 K4In2Si8O21 / P2_1/c (14) / materials id 553982](https://mdr.nims.go.jp/datasets/75659716-795e-49de-a809-486baa30c420)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  84</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 In Si O   1.0     8.4651211499999999    0.0000000000000000   -0.0048944300000000     0.0000000000000000   11.5778186900000009    0.0000000000000000    -8.4241666100000003    0.0000000000000000   10.5654815499999994 K In Si O   8   4  16  42Direct   0.7800948100000000  0.6439958700000000  0.7940100000000000   0.1994150200000000  0.5322230299999999  0.6921202500000000   0.2199051900000000  0.3560041300000000  0.2059900000000000   0.2199051900000000  0.1439958700000000  0.7059900000000000   0.1994150200000000  0.9677769700000000  0.1921202500000000   0.8005849800000000  0.0322230300000000  0.8078797500000000   0.8005849800000000  0.4677769700000000  0.3078797500000000   0.7800948100000000  0.8560041300000000  0.2940100000000000   0.7384033400000001  0.3332935800000000  0.5403729500000001   0.7384033400000001  0.1667064200000000  0.0403729500000000   0.2615966600000000  0.8332935800000000  0.9596270500000000   0.2615966600000000  0.6667064200000000  0.4596270500000000   0.3126853700000000  0.5423749000000000  0.9957574100000000   0.6873146299999999  0.4576251000000000  0.0042425900000000   0.3868824000000000  0.6735314200000000  0.2122938200000000   0.6873146299999999  0.0423749000000000  0.5042425900000000   0.7052935200000000  0.6310495500000000  0.4974804400000000   0.9768185400000000  0.6638227200000000  0.1652781000000000   0.0231814600000000  0.3361772800000000  0.8347219000000000   0.0231814600000000  0.1638227200000000  0.3347219000000000   0.7052935200000000  0.8689504500000000  0.9974804400000000   0.3868824000000000  0.8264685800000000  0.7122938200000000   0.6131176000000000  0.1735314200000000  0.2877061800000000   0.2947064800000000  0.3689504500000000  0.5025195600000000   0.6131176000000000  0.3264685800000000  0.7877061800000000   0.2947064800000000  0.1310495500000000  0.0025195600000000   0.3126853700000000  0.9576251000000000  0.4957574100000000   0.9768185400000000  0.8361772800000000  0.6652781000000000   0.8465320500000000  0.9347110800000000  0.5546781500000000   0.4399074200000000  0.1496669600000000  0.9654101200000000   0.7838010500000000  0.1406758700000000  0.2705293800000000   0.4029459000000000  0.5605169700000000  0.1439757900000000   0.0353093200000000  0.1527918600000000  0.2210040200000000   0.0885324000000000  0.2886335100000000  0.4063193800000000   0.5600925800000001  0.6496669600000000  0.5345898800000000   0.2134651400000000  0.0024117200000000  0.9919355500000000   0.5970541000000000  0.0605169700000000  0.3560242100000000   0.4029459000000000  0.9394830300000000  0.6439757900000000   0.5600925800000001  0.8503330400000000  0.0345898800000000   0.2161989500000000  0.6406758699999999  0.2294706200000000   0.6572109200000000  0.2081368500000000  0.8612882900000001   0.5970541000000000  0.4394830300000000  0.8560242100000000   0.2022013700000000  0.8458863500000000  0.4090530200000000   0.0353093200000000  0.3472081400000000  0.7210040200000001   0.2134651400000000  0.4975882800000000  0.4919355500000000   0.7865348599999999  0.5024117200000000  0.5080644500000000   0.3427890800000000  0.7918631500000000  0.1387117100000000   0.7977986300000000  0.1541136500000000  0.5909469800000000   0.9114676000000000  0.7886335100000000  0.0936806200000000   0.2161989500000000  0.8593241300000000  0.7294706200000001   0.3951123200000000  0.1820630400000000  0.1459769000000000   0.1534679500000000  0.4347110800000000  0.9453218500000000   0.2022013700000000  0.6541136500000000  0.9090530200000000   0.3427890800000000  0.7081368500000000  0.6387117099999999   0.6572109200000000  0.2918631500000000  0.3612882900000000   0.7865348599999999  0.9975882800000000  0.0080644500000000   0.9646906800000000  0.8472081400000000  0.7789959800000000   0.9114676000000000  0.7113664900000001  0.5936806200000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1534679500000000  0.0652889200000000  0.4453218500000000   0.6048876800000000  0.6820630400000001  0.3540231000000000   0.3951123200000000  0.3179369600000000  0.6459769000000000   0.0885324000000000  0.2113664900000000  0.9063193800000000   0.9646906800000000  0.6527918600000000  0.2789959800000000   0.6048876800000000  0.8179369599999999  0.8540231000000000   0.7838010500000000  0.3593241300000000  0.7705293800000000   0.7977986300000000  0.3458863500000000  0.0909469800000000   0.4399074200000000  0.3503330400000000  0.4654101200000000   0.8465320500000000  0.5652889200000000  0.0546781500000000   0.5000000000000000  0.0000000000000000  0.5000000000000000vasp-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