# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2a6e70bd-af2a-4aa4-bfeb-abbe1992de3c/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 K4LiIO6 / Pbca (61) / materials id 558483](https://mdr.nims.go.jp/datasets/2b63d3c3-cf1e-44bf-98a1-b42cabbc7cdf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  48</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 = 648.744200     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 Li I O   1.0    10.0385729000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.3013774500000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.3183247399999996 K Li I O  32   8   8  48Direct   0.8818744300000000  0.9076002600000000  0.1903364200000000   0.8818744300000000  0.5923997400000001  0.6903364200000000   0.0630672700000000  0.0576193600000000  0.3907889700000000   0.9369327300000000  0.5576193600000000  0.1092110300000000   0.7933211099999999  0.3105785900000000  0.8105854600000000   0.8348782400000000  0.4782283400000000  0.4369730100000000   0.0630672700000000  0.4423806400000000  0.8907889700000000   0.5630672700000000  0.4423806400000000  0.6092110300000000   0.4369327300000000  0.5576193600000000  0.3907889700000000   0.3818744300000000  0.5923997400000001  0.8096635800000000   0.1651217600000000  0.5217716600000000  0.5630269900000000   0.2933211100000000  0.3105785900000000  0.6894145400000000   0.2066788900000000  0.6894214100000000  0.1894145400000000   0.2066788900000000  0.8105785900000000  0.6894145400000000   0.4369327300000000  0.9423806400000000  0.8907889700000000   0.1651217600000000  0.9782283400000000  0.0630269900000000   0.7066788900000001  0.8105785900000000  0.8105854600000000   0.5630672700000000  0.0576193600000000  0.1092110300000000   0.6181255700000000  0.0923997400000000  0.6903364200000000   0.3348782400000000  0.0217716600000000  0.5630269900000000   0.7066788900000001  0.6894214100000000  0.3105854600000000   0.7933211099999999  0.1894214100000000  0.3105854600000000   0.6651217600000000  0.5217716600000000  0.9369730100000000   0.1181255700000000  0.0923997400000000  0.8096635800000000   0.6181255700000000  0.4076002600000000  0.1903364200000000   0.9369327300000000  0.9423806400000000  0.6092110300000000   0.3348782400000000  0.4782283400000000  0.0630269900000000   0.2933211100000000  0.1894214100000000  0.1894145400000000   0.1181255700000000  0.4076002600000000  0.3096635800000000   0.3818744300000000  0.9076002600000000  0.3096635800000000   0.8348782400000000  0.0217716600000000  0.9369730100000000   0.6651217600000000  0.9782283400000000  0.4369730100000000   0.8015042800000001  0.7518754800000000  0.0096077900000000   0.1984957200000000  0.2481245200000000  0.9903922100000000   0.1984957200000000  0.2518754800000000  0.4903922100000000   0.8015042800000001  0.7481245200000000  0.5096077900000000   0.6984957199999999  0.2518754800000000  0.0096077900000000   0.3015042800000000  0.7518754800000000  0.4903922100000000   0.6984957199999999  0.2481245200000000  0.5096077900000000   0.3015042800000000  0.7481245200000000  0.9903922100000000   0.5461589200000000  0.7550690500000000  0.1015884500000000   0.0461589200000000  0.7449309500000000  0.8984115500000001   0.4538410800000000  0.2449309500000000  0.8984115500000001   0.5461589200000000  0.7449309500000000  0.6015884499999999   0.9538410800000000  0.2449309500000000  0.6015884499999999   0.0461589200000000  0.7550690500000000  0.3984115500000000   0.9538410800000000  0.2550690500000000  0.1015884500000000   0.4538410800000000  0.2550690500000000  0.3984115500000000   0.6130396100000000  0.1505254100000000  0.9054510700000000   0.7974256700000000  0.1584103500000000  0.1044755700000000   0.5286774200000000  0.1680596300000000  0.5089991600000000   0.0286774200000000  0.3319403700000000  0.4910008400000000   0.6411062700000000  0.6476870400000000  0.5065819100000000   0.4713225800000000  0.6680596300000000  0.9910008400000000   0.9713225800000000  0.8319403700000000  0.0089991600000000   0.7025743300000000  0.8415896500000000  0.6044755700000000   0.8869603900000000  0.8494745900000000  0.4054510700000000   0.1130396100000000  0.3494745900000000  0.0945489300000000   0.3902152300000000  0.3548514700000000  0.2942598000000000   0.3588937300000000  0.3523129600000000  0.4934180900000000   0.2025743300000000  0.6584103500000000  0.3955244300000000   0.5321272100000001  0.3503973100000000  0.8044804100000000   0.2974256700000000  0.1584103500000000  0.3955244300000000   0.6097847700000000  0.6451485299999999  0.7057401999999999   0.7025743300000000  0.6584103500000000  0.1044755700000000   0.8588937300000000  0.3523129600000000  0.0065819100000000   0.6097847700000000  0.8548514700000001  0.2057402000000000   0.6130396100000000  0.3494745900000000  0.4054510700000000   0.3869603900000000  0.6505254100000000  0.5945489300000000   0.4713225800000000  0.8319403700000000  0.4910008400000000   0.1097847700000000  0.8548514700000001  0.2942598000000000   0.7974256700000000  0.3415896500000000  0.6044755700000000   0.9678727900000000  0.8503973100000000  0.8044804100000000   0.8902152300000000  0.3548514700000000  0.2057402000000000   0.9678727900000000  0.6496026900000000  0.3044804100000000   0.8869603900000000  0.6505254100000000  0.9054510700000000   0.1411062700000000  0.8523129600000000  0.4934180900000000   0.8902152300000000  0.1451485300000000  0.7057401999999999   0.2974256700000000  0.3415896500000000  0.8955244300000000   0.0286774200000000  0.1680596300000000  0.9910008400000000   0.1097847700000000  0.6451485299999999  0.7942598000000000   0.5321272100000001  0.1496026900000000  0.3044804100000000   0.4678727900000000  0.8503973100000000  0.6955195900000000   0.0321272100000000  0.1496026900000000  0.1955195900000000   0.3869603900000000  0.8494745900000000  0.0945489300000000   0.9713225800000000  0.6680596300000000  0.5089991600000000   0.0321272100000000  0.3503973100000000  0.6955195900000000   0.4678727900000000  0.6496026900000000  0.1955195900000000   0.5286774200000000  0.3319403700000000  0.0089991600000000   0.2025743300000000  0.8415896500000000  0.8955244300000000   0.1411062700000000  0.6476870400000000  0.9934180900000000   0.8588937300000000  0.1476870400000000  0.5065819100000000   0.3588937300000000  0.1476870400000000  0.9934180900000000   0.1130396100000000  0.1505254100000000  0.5945489300000000   0.3902152300000000  0.1451485300000000  0.7942598000000000   0.6411062700000000  0.8523129600000000  0.0065819100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     1 0.000 0.000 0.000