# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/130161f8-5dbc-41ba-9729-67722c16c2a2/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 K2Na3InO4 / Pnnm (58) / materials id 504962](https://mdr.nims.go.jp/datasets/f7e9c44c-1aa0-420b-9649-3da0590e94d6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <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>  32</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 In Na K O   1.0     9.2777120800000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5408226500000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5492716499999997 In Na K O   4  12   8  16Direct   0.7722707900000000  0.8711944100000000  0.5000000000000000   0.2277292100000000  0.1288055900000000  0.5000000000000000   0.2722707900000000  0.6288055900000000  0.0000000000000000   0.7277292100000000  0.3711944100000000  0.0000000000000000   0.4827786200000000  0.3496066100000000  0.7523375200000000   0.5172213800000001  0.6503933900000001  0.7523375200000000   0.9827786200000000  0.1503933900000000  0.7476624800000000   0.0172213800000000  0.8496066100000000  0.7476624800000000   0.5172213800000001  0.6503933900000001  0.2476624800000000   0.4827786200000000  0.3496066100000000  0.2476624800000000   0.0172213800000000  0.8496066100000000  0.2523375200000000   0.9827786200000000  0.1503933900000000  0.2523375200000000   0.2367930600000000  0.9250958600000000  0.0000000000000000   0.7632069400000000  0.0749041400000000  0.0000000000000000   0.7367930600000000  0.5749041400000000  0.5000000000000000   0.2632069400000000  0.4250958600000000  0.5000000000000000   0.2322049900000000  0.2652622700000000  0.0000000000000000   0.7677950099999999  0.7347377300000000  0.0000000000000000   0.7322049900000001  0.2347377300000000  0.5000000000000000   0.2677950100000000  0.7652622700000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7445516800000000   0.5000000000000000  0.0000000000000000  0.7554483200000000   0.0000000000000000  0.5000000000000000  0.2554483200000000   0.5000000000000000  0.0000000000000000  0.2445516800000000   0.5689207600000000  0.7765384000000000  0.5000000000000000   0.4310792400000000  0.2234616000000000  0.5000000000000000   0.0689207600000000  0.7234616000000000  0.0000000000000000   0.9310792400000000  0.2765384000000000  0.0000000000000000   0.3006380800000000  0.5163712899999999  0.7677470000000000   0.6993619200000001  0.4836287100000000  0.7677470000000000   0.8006380800000000  0.9836287100000000  0.7322530000000000   0.1993619200000000  0.0163712900000000  0.7322530000000000   0.6993619200000001  0.4836287100000000  0.2322530000000000   0.3006380800000000  0.5163712899999999  0.2322530000000000   0.1993619200000000  0.0163712900000000  0.2677470000000000   0.8006380800000000  0.9836287100000000  0.2677470000000000   0.4410689000000000  0.7784935100000000  0.0000000000000000   0.5589311000000000  0.2215064900000000  0.0000000000000000   0.9410689000000000  0.7215064900000000  0.5000000000000000   0.0589311000000000  0.2784935100000000  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     2     2     3 0.000 0.000 0.000