# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8f6b324a-e5bb-4432-bad5-a7175fbf3f83/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 NaInI4 / P2_1/c (14) / materials id 28570](https://mdr.nims.go.jp/datasets/7aa381c3-2aec-471e-a144-87796084bcb6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  64</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na In I   1.0     8.4674822699999996    0.0000000000000000    0.0133483200000000     0.0000000000000000    7.6204974500000002    0.0000000000000000    -0.8244691800000000    0.0000000000000000   15.3152575899999999 Na In I   4   4  16Direct   0.1516766400000000  0.0085577400000000  0.3708684500000000   0.8483233600000000  0.5085577400000000  0.1291315500000000   0.8483233600000000  0.9914422600000000  0.6291315500000000   0.1516766400000000  0.4914422600000000  0.8708684500000000   0.2982548800000000  0.8065159700000000  0.5992530100000000   0.7017451200000000  0.3065159700000000  0.9007469900000000   0.7017451200000000  0.1934840300000000  0.4007469900000000   0.2982548800000000  0.6934840300000000  0.0992530100000000   0.3302849700000000  0.6694533200000000  0.4377789400000000   0.6697150300000000  0.1694533200000000  0.0622210600000000   0.6697150300000000  0.3305466800000000  0.5622210599999999   0.3302849700000000  0.8305466800000000  0.9377789399999999   0.8126243600000000  0.8554845900000000  0.4259506800000000   0.1873756400000000  0.3554845900000000  0.0740493200000000   0.1873756400000000  0.1445154100000000  0.5740493200000000   0.8126243600000000  0.6445154100000000  0.9259506800000000   0.0525025900000000  0.6386347100000000  0.6765488100000000   0.9474974100000000  0.1386347100000000  0.8234511900000000   0.9474974100000000  0.3613652900000000  0.3234511900000000   0.0525025900000000  0.8613652900000000  0.1765488100000000   0.5628793400000001  0.7855002900000000  0.7058632400000000   0.4371206600000000  0.2855002900000000  0.7941367600000000   0.4371206600000000  0.2144997100000000  0.2941367600000000   0.5628793400000001  0.7144997100000000  0.2058632400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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